Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359298/Gau-14904.inp" -scrdir="/scratch/webmo-13362/359298/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14905. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** -------------------------------------------------------------- #N MP2/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity -------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=1,31=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2,30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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=1,31=1/2; 7/12=2,30=1/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- Butane (C4H10) -------------- 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 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52599 B2 1.52682 B3 1.52599 B4 1.09386 B5 1.09448 B6 1.09448 B7 1.09725 B8 1.09725 B9 1.09725 B10 1.09725 B11 1.09448 B12 1.09448 B13 1.09386 A1 112.84158 A2 112.84158 A3 111.49576 A4 110.85505 A5 110.85505 A6 109.11532 A7 109.11532 A8 109.63643 A9 109.63643 A10 110.85505 A11 110.85505 A12 111.49576 D1 0. D2 180. D3 -59.81 D4 59.81 D5 -57.86543 D6 57.86543 D7 121.84115 D8 -121.84115 D9 -59.81 D10 59.81 D11 180. The following ModRedundant input section has been read: D 1 2 3 4 S 18 10.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 estimate D2E/DX2 ! ! R2 R(1,12) 1.0945 estimate D2E/DX2 ! ! R3 R(1,13) 1.0945 estimate D2E/DX2 ! ! R4 R(1,14) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.5268 estimate D2E/DX2 ! ! R6 R(2,10) 1.0973 estimate D2E/DX2 ! ! R7 R(2,11) 1.0973 estimate D2E/DX2 ! ! R8 R(3,4) 1.526 estimate D2E/DX2 ! ! R9 R(3,8) 1.0973 estimate D2E/DX2 ! ! R10 R(3,9) 1.0973 estimate D2E/DX2 ! ! R11 R(4,5) 1.0939 estimate D2E/DX2 ! ! R12 R(4,6) 1.0945 estimate D2E/DX2 ! ! R13 R(4,7) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,12) 110.855 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.855 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.4958 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.7501 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.8656 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.8656 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8416 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.6364 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.6364 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.1153 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.1153 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.2812 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.8416 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.1153 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.1153 estimate D2E/DX2 ! ! A16 A(4,3,8) 53.8225 estimate D2E/DX2 ! ! A17 A(4,3,9) 53.8225 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.2812 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.4958 estimate D2E/DX2 ! ! A20 A(3,4,6) 110.855 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.855 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.8656 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.8656 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.7501 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -59.81 estimate D2E/DX2 ! ! D2 D(12,1,2,10) 62.0311 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 178.3488 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 59.81 estimate D2E/DX2 ! ! D5 D(13,1,2,10) -178.3488 estimate D2E/DX2 ! ! D6 D(13,1,2,11) -62.0311 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -58.1589 estimate D2E/DX2 ! ! D9 D(14,1,2,11) 58.1589 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,8) -57.8654 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 57.8654 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -122.1346 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -64.2691 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 122.1346 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 64.2691 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -59.81 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 59.81 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -82.4043 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 37.7857 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 157.4057 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 82.4043 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -157.4057 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -37.7857 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 19 Number of steps in this run= 74 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 1.525992 3 6 0 1.407090 0.000000 2.118680 4 6 0 2.498918 0.000000 1.052583 5 1 0 3.496744 0.000000 1.500760 6 1 0 2.418383 -0.884047 0.412380 7 1 0 2.418383 0.884047 0.412380 8 1 0 1.952298 -0.877922 1.749948 9 1 0 1.952298 0.877922 1.749948 10 1 0 -0.545208 0.877922 1.894724 11 1 0 -0.545208 -0.877922 1.894724 12 1 0 0.514321 0.884047 -0.389640 13 1 0 0.514321 -0.884047 -0.389640 14 1 0 -1.017772 0.000000 -0.400824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525992 0.000000 3 C 2.543365 1.526821 0.000000 4 C 2.711553 2.543365 1.525992 0.000000 5 H 3.805194 3.496835 2.179101 1.093855 0.000000 6 H 2.607714 2.805396 2.171569 1.094479 1.768890 7 H 2.607714 2.805396 2.171569 1.094479 1.768890 8 H 2.764875 2.152294 1.097252 1.247341 1.793922 9 H 2.764875 2.152294 1.097252 1.247341 1.793922 10 H 2.158235 1.097252 2.152294 3.278209 4.154917 11 H 2.158235 1.097252 2.152294 3.278209 4.154917 12 H 1.094479 2.171569 2.805396 2.607714 3.640055 13 H 1.094479 2.171569 2.805396 2.607714 3.640055 14 H 1.093855 2.179101 3.496835 3.805194 4.898661 6 7 8 9 10 6 H 0.000000 7 H 1.768094 0.000000 8 H 1.416460 2.260721 0.000000 9 H 2.260721 1.416460 1.755844 0.000000 10 H 3.752965 3.313646 3.056384 2.501699 0.000000 11 H 3.313646 3.752965 2.501699 3.056384 1.755844 12 H 2.719346 2.066080 3.122523 2.577916 2.518126 13 H 2.066080 2.719346 2.577916 3.122523 3.073346 14 H 3.640055 3.640055 3.770661 3.770661 2.502719 11 12 13 14 11 H 0.000000 12 H 3.073346 0.000000 13 H 2.518126 1.768094 0.000000 14 H 2.502719 1.768890 1.768890 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.5739302 5.8783882 4.4468205 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.8847466619 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161824. 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) = -156.993385926 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.9959 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2275026378D-01 E2= -0.6545171180D-01 alpha-beta T2 = 0.1423615904D+00 E2= -0.4205711234D+00 beta-beta T2 = 0.2275026378D-01 E2= -0.6545171180D-01 ANorm= 0.1089890874D+01 E2 = -0.5514745470D+00 EUMP2 = -0.15754486047323D+03 IDoAtm=11111111111111 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=6144070. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.83D-03 Max=5.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=2.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=7.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.89D-05 Max=5.65D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.23D-05 Max=1.89D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.68D-06 Max=4.24D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.48D-06 Max=1.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.72D-08 Max=4.92D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.24D-09 Max=1.98D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.14D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.26D-11 Max=9.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.28460 -11.21436 -11.21334 -11.18079 -1.18331 Alpha occ. eigenvalues -- -1.01445 -0.87488 -0.77342 -0.76943 -0.64841 Alpha occ. eigenvalues -- -0.59639 -0.55440 -0.53084 -0.50507 -0.48473 Alpha occ. eigenvalues -- -0.39950 -0.31427 Alpha virt. eigenvalues -- 0.18418 0.24310 0.26344 0.28422 0.28867 Alpha virt. eigenvalues -- 0.31384 0.33005 0.34294 0.37368 0.39597 Alpha virt. eigenvalues -- 0.40822 0.42840 0.50181 0.70343 0.72850 Alpha virt. eigenvalues -- 0.73715 0.76858 0.79002 0.83284 0.88805 Alpha virt. eigenvalues -- 0.90663 0.94502 0.97336 1.02675 1.07715 Alpha virt. eigenvalues -- 1.09955 1.15127 1.15860 1.15923 1.17503 Alpha virt. eigenvalues -- 1.21272 1.21492 1.23579 1.26426 1.28040 Alpha virt. eigenvalues -- 1.30636 1.48630 1.65892 1.73075 1.87537 Alpha virt. eigenvalues -- 1.92633 2.00343 2.12796 2.19601 2.24116 Alpha virt. eigenvalues -- 2.26481 2.33820 2.36647 2.37815 2.56355 Alpha virt. eigenvalues -- 2.58058 2.62078 2.68211 2.70089 2.71712 Alpha virt. eigenvalues -- 2.80917 2.86744 2.98644 3.11459 4.57406 Alpha virt. eigenvalues -- 4.69146 4.73601 4.99564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200186 0.319871 -0.078724 -0.052438 0.000597 -0.002485 2 C 0.319871 5.037362 0.416767 -0.053539 0.004409 0.000141 3 C -0.078724 0.416767 5.566875 -0.033324 -0.027725 -0.063274 4 C -0.052438 -0.053539 -0.033324 5.829932 0.418554 0.394645 5 H 0.000597 0.004409 -0.027725 0.418554 0.457515 -0.023295 6 H -0.002485 0.000141 -0.063274 0.394645 -0.023295 0.612475 7 H -0.002485 0.000141 -0.063274 0.394645 -0.023295 -0.053297 8 H 0.010618 -0.037370 0.379484 -0.132504 -0.025644 -0.082071 9 H 0.010618 -0.037370 0.379484 -0.132504 -0.025644 0.045086 10 H -0.044718 0.404200 -0.039446 0.003858 -0.000101 -0.000598 11 H -0.044718 0.404200 -0.039446 0.003858 -0.000101 0.001531 12 H 0.394838 -0.040730 -0.004705 -0.006135 -0.000030 0.000608 13 H 0.394838 -0.040730 -0.004705 -0.006135 -0.000030 -0.001812 14 H 0.390047 -0.030201 0.005535 0.001086 0.000008 -0.000146 7 8 9 10 11 12 1 C -0.002485 0.010618 0.010618 -0.044718 -0.044718 0.394838 2 C 0.000141 -0.037370 -0.037370 0.404200 0.404200 -0.040730 3 C -0.063274 0.379484 0.379484 -0.039446 -0.039446 -0.004705 4 C 0.394645 -0.132504 -0.132504 0.003858 0.003858 -0.006135 5 H -0.023295 -0.025644 -0.025644 -0.000101 -0.000101 -0.000030 6 H -0.053297 -0.082071 0.045086 -0.000598 0.001531 0.000608 7 H 0.612475 0.045086 -0.082071 0.001531 -0.000598 -0.001812 8 H 0.045086 0.656224 -0.052607 0.003688 -0.008821 -0.000270 9 H -0.082071 -0.052607 0.656224 -0.008821 0.003688 0.003341 10 H 0.001531 0.003688 -0.008821 0.547436 -0.031170 -0.003755 11 H -0.000598 -0.008821 0.003688 -0.031170 0.547436 0.004430 12 H -0.001812 -0.000270 0.003341 -0.003755 0.004430 0.567538 13 H 0.000608 0.003341 -0.000270 0.004430 -0.003755 -0.034051 14 H -0.000146 -0.000469 -0.000469 -0.002327 -0.002327 -0.026664 13 14 1 C 0.394838 0.390047 2 C -0.040730 -0.030201 3 C -0.004705 0.005535 4 C -0.006135 0.001086 5 H -0.000030 0.000008 6 H -0.001812 -0.000146 7 H 0.000608 -0.000146 8 H 0.003341 -0.000469 9 H -0.000270 -0.000469 10 H 0.004430 -0.002327 11 H -0.003755 -0.002327 12 H -0.034051 -0.026664 13 H 0.567538 -0.026664 14 H -0.026664 0.524798 Mulliken charges: 1 1 C -0.496045 2 C -0.347153 3 C -0.393522 4 C -0.629999 5 H 0.244784 6 H 0.172492 7 H 0.172492 8 H 0.241316 9 H 0.241316 10 H 0.165792 11 H 0.165792 12 H 0.147398 13 H 0.147398 14 H 0.167938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033310 2 C -0.015569 3 C 0.089111 4 C -0.040231 Electronic spatial extent (au): = 615.4392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0467 Y= 0.0000 Z= -2.1844 Tot= 2.4222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1154 YY= -27.2811 ZZ= -40.6527 XY= 0.0000 XZ= -1.8924 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5677 YY= 3.4020 ZZ= -9.9696 XY= 0.0000 XZ= -1.8924 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.0227 YYY= 0.0000 ZZZ= -136.4700 XYY= -26.4415 XXY= 0.0000 XXZ= -28.4568 XZZ= -45.2407 YZZ= 0.0000 YYZ= -30.5360 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.5282 YYYY= -54.4821 ZZZZ= -504.1769 XXXY= 0.0000 XXXZ= -92.4106 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -181.7536 ZZZY= 0.0000 XXYY= -78.0181 XXZZ= -150.2791 YYZZ= -71.8266 XXYZ= 0.0000 YYXZ= -38.3028 ZZXY= 0.0000 N-N= 1.378847466619D+02 E-N=-6.403151170923D+02 KE= 1.576432435965D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012481094 0.000000000 -0.005744076 2 6 0.004122074 0.000000000 -0.008328149 3 6 -0.029939978 0.000000000 0.029434019 4 6 0.078474684 0.000000000 -0.144836967 5 1 -0.002989237 0.000000000 0.001246186 6 1 0.020735280 0.000159691 -0.028756396 7 1 0.020735280 -0.000159691 -0.028756396 8 1 -0.037323831 -0.046862543 0.095253476 9 1 -0.037323831 0.046862543 0.095253476 10 1 0.001381048 -0.001770161 0.000574403 11 1 0.001381048 0.001770161 0.000574403 12 1 -0.003357476 -0.000942451 -0.002203782 13 1 -0.003357476 0.000942451 -0.002203782 14 1 -0.000056491 0.000000000 -0.001506417 ------------------------------------------------------------------- Cartesian Forces: Max 0.144836967 RMS 0.036862048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.224176668 RMS 0.034916922 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00422 0.01829 0.02231 0.04612 Eigenvalues --- 0.04859 0.05509 0.05509 0.05587 0.05587 Eigenvalues --- 0.07534 0.07961 0.08404 0.11752 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20443 0.21901 0.29719 0.29797 0.29797 Eigenvalues --- 0.33988 0.33988 0.33988 0.33988 0.34300 Eigenvalues --- 0.34300 0.34300 0.34300 0.34371 0.34371 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95668474D-01 EMin= 4.22123107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.07034653 RMS(Int)= 0.00348953 Iteration 2 RMS(Cart)= 0.00490480 RMS(Int)= 0.00064737 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00064737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064737 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88371 0.01166 0.00000 0.01170 0.01170 2.89541 R2 2.06827 -0.00155 0.00000 -0.00143 -0.00143 2.06684 R3 2.06827 -0.00155 0.00000 -0.00143 -0.00143 2.06684 R4 2.06709 0.00060 0.00000 0.00056 0.00056 2.06764 R5 2.88527 0.01871 0.00000 0.01881 0.01881 2.90408 R6 2.07351 -0.00191 0.00000 -0.00177 -0.00177 2.07174 R7 2.07351 -0.00191 0.00000 -0.00177 -0.00177 2.07174 R8 2.88371 0.22418 0.00000 0.22502 0.22502 3.10873 R9 2.07351 -0.01306 0.00000 -0.01208 -0.01208 2.06142 R10 2.07351 -0.01306 0.00000 -0.01208 -0.01208 2.06142 R11 2.06709 -0.00222 0.00000 -0.00204 -0.00204 2.06505 R12 2.06827 0.01517 0.00000 0.01395 0.01395 2.08222 R13 2.06827 0.01517 0.00000 0.01395 0.01395 2.08222 A1 1.93479 0.00365 0.00000 0.00532 0.00531 1.94009 A2 1.93479 0.00365 0.00000 0.00532 0.00531 1.94009 A3 1.94597 -0.00018 0.00000 -0.00073 -0.00073 1.94524 A4 1.88059 -0.00177 0.00000 -0.00154 -0.00156 1.87903 A5 1.88261 -0.00287 0.00000 -0.00445 -0.00445 1.87816 A6 1.88261 -0.00287 0.00000 -0.00445 -0.00445 1.87816 A7 1.96946 0.04346 0.00000 0.05302 0.05311 2.02257 A8 1.91352 -0.01214 0.00000 -0.01352 -0.01348 1.90003 A9 1.91352 -0.01214 0.00000 -0.01352 -0.01348 1.90003 A10 1.90442 -0.01390 0.00000 -0.01642 -0.01646 1.88796 A11 1.90442 -0.01390 0.00000 -0.01642 -0.01646 1.88796 A12 1.85496 0.00643 0.00000 0.00393 0.00362 1.85858 A13 1.96946 -0.02538 0.00000 -0.02710 -0.02890 1.94056 A14 1.90442 -0.00908 0.00000 0.00286 0.00379 1.90821 A15 1.90442 -0.00908 0.00000 0.00286 0.00379 1.90821 A16 0.93938 0.03878 0.00000 0.06841 0.06972 1.00911 A17 0.93938 0.03878 0.00000 0.06841 0.06972 1.00911 A18 1.85496 0.06911 0.00000 0.11760 0.11481 1.96976 A19 1.94597 -0.01885 0.00000 -0.02731 -0.02680 1.91917 A20 1.93479 0.03923 0.00000 0.05517 0.05441 1.98919 A21 1.93479 0.03923 0.00000 0.05517 0.05441 1.98919 A22 1.88261 -0.01321 0.00000 -0.01939 -0.01894 1.86368 A23 1.88261 -0.01321 0.00000 -0.01939 -0.01894 1.86368 A24 1.88059 -0.03651 0.00000 -0.04885 -0.05059 1.83000 D1 -1.04388 -0.00128 0.00000 -0.00252 -0.00253 -1.04641 D2 1.08265 0.00182 0.00000 0.00288 0.00284 1.08549 D3 3.11277 -0.00437 0.00000 -0.00792 -0.00790 3.10488 D4 1.04388 0.00128 0.00000 0.00252 0.00253 1.04641 D5 -3.11277 0.00437 0.00000 0.00792 0.00790 -3.10488 D6 -1.08265 -0.00182 0.00000 -0.00288 -0.00284 -1.08549 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01506 0.00309 0.00000 0.00540 0.00537 -1.00969 D9 1.01506 -0.00309 0.00000 -0.00540 -0.00537 1.00969 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.00994 -0.03624 0.00000 -0.07176 -0.07226 -1.08221 D12 1.00994 0.03624 0.00000 0.07176 0.07226 1.08221 D13 -2.13165 -0.00384 0.00000 -0.00672 -0.00664 -2.13829 D14 3.14159 -0.04007 0.00000 -0.07848 -0.07890 3.06269 D15 -1.12171 0.03240 0.00000 0.06505 0.06563 -1.05608 D16 2.13165 0.00384 0.00000 0.00672 0.00664 2.13829 D17 1.12171 -0.03240 0.00000 -0.06505 -0.06563 1.05608 D18 3.14159 0.04007 0.00000 0.07848 0.07890 -3.06269 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04388 -0.00278 0.00000 -0.00548 -0.00603 -1.04991 D21 1.04388 0.00278 0.00000 0.00548 0.00603 1.04991 D22 -1.43823 0.01836 0.00000 0.04454 0.04393 -1.39430 D23 0.65949 0.01558 0.00000 0.03906 0.03790 0.69738 D24 2.74725 0.02115 0.00000 0.05002 0.04996 2.79721 D25 1.43823 -0.01836 0.00000 -0.04454 -0.04393 1.39430 D26 -2.74725 -0.02115 0.00000 -0.05002 -0.04996 -2.79721 D27 -0.65949 -0.01558 0.00000 -0.03906 -0.03790 -0.69738 Item Value Threshold Converged? Maximum Force 0.224177 0.000450 NO RMS Force 0.035193 0.000300 NO Maximum Displacement 0.229964 0.001800 NO RMS Displacement 0.073633 0.001200 NO Predicted change in Energy=-8.593075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044665 0.000000 -0.014596 2 6 0 -0.013189 0.000000 1.517265 3 6 0 1.382898 0.000000 2.159618 4 6 0 2.564133 0.000000 1.014658 5 1 0 3.546872 0.000000 1.492558 6 1 0 2.536869 -0.873294 0.343307 7 1 0 2.536869 0.873294 0.343307 8 1 0 1.912919 -0.908910 1.871639 9 1 0 1.912919 0.908910 1.871639 10 1 0 -0.557830 0.878363 1.882993 11 1 0 -0.557830 -0.878363 1.882993 12 1 0 0.457805 0.882931 -0.419793 13 1 0 0.457805 -0.882931 -0.419793 14 1 0 -1.071008 0.000000 -0.393783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532184 0.000000 3 C 2.600989 1.536775 0.000000 4 C 2.804495 2.625872 1.645068 0.000000 5 H 3.894952 3.560147 2.264454 1.092778 0.000000 6 H 2.748645 2.940003 2.322343 1.101861 1.761683 7 H 2.748645 2.940003 2.322343 1.101861 1.761683 8 H 2.866380 2.159072 1.090858 1.408763 1.907780 9 H 2.866380 2.159072 1.090858 1.408763 1.907780 10 H 2.153068 1.096317 2.148131 3.357407 4.215749 11 H 2.153068 1.096317 2.148131 3.357407 4.215749 12 H 1.093722 2.180275 2.879014 2.697005 3.738848 13 H 1.093722 2.180275 2.879014 2.697005 3.738848 14 H 1.094149 2.184282 3.541400 3.898456 4.988296 6 7 8 9 10 6 H 0.000000 7 H 1.746588 0.000000 8 H 1.651176 2.429272 0.000000 9 H 2.429272 1.651176 1.817820 0.000000 10 H 3.875060 3.456562 3.049438 2.470963 0.000000 11 H 3.456562 3.875060 2.470963 3.049438 1.756726 12 H 2.826509 2.214705 3.252493 2.714533 2.516815 13 H 2.214705 2.826509 2.714533 3.252493 3.071888 14 H 3.784536 3.784536 3.855136 3.855136 2.493709 11 12 13 14 11 H 0.000000 12 H 3.071888 0.000000 13 H 2.516815 1.765863 0.000000 14 H 2.493709 1.765648 1.765648 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.8648300 5.5795128 4.1935064 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5165539978 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.89D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.009036 0.000000 -0.001517 Rot= 0.999999 0.000000 -0.001072 0.000000 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161356. 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) = -157.068731621 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.9984 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2267070838D-01 E2= -0.6433328676D-01 alpha-beta T2 = 0.1451932011D+00 E2= -0.4209838761D+00 beta-beta T2 = 0.2267070838D-01 E2= -0.6433328676D-01 ANorm= 0.1091116226D+01 E2 = -0.5496504496D+00 EUMP2 = -0.15761838207063D+03 IDoAtm=11111111111111 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=6143564. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.77D-03 Max=4.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.31D-04 Max=7.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=1.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.85D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-05 Max=7.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.94D-06 Max=1.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.39D-07 Max=5.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-07 Max=1.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.86D-08 Max=2.43D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.33D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.09D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.02D-10 Max=4.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.18D-11 Max=5.37D-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337806 0.000000000 -0.001464280 2 6 0.002235050 0.000000000 -0.005525865 3 6 -0.005184603 0.000000000 -0.033615525 4 6 0.036806277 0.000000000 -0.099244354 5 1 -0.004748992 0.000000000 0.006500063 6 1 0.006539208 0.001560951 -0.006161204 7 1 0.006539208 -0.001560951 -0.006161204 8 1 -0.016657980 -0.028517912 0.072631254 9 1 -0.016657980 0.028517912 0.072631254 10 1 0.000139730 -0.001533649 0.001080450 11 1 0.000139730 0.001533649 0.001080450 12 1 -0.001692920 -0.000197581 -0.000894755 13 1 -0.001692920 0.000197581 -0.000894755 14 1 -0.000426002 0.000000000 0.000038471 ------------------------------------------------------------------- Cartesian Forces: Max 0.099244354 RMS 0.024594378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105535452 RMS 0.018828361 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.35D-02 DEPred=-8.59D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0939D+00 Trust test= 8.56D-01 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11216506 RMS(Int)= 0.03215559 Iteration 2 RMS(Cart)= 0.03847523 RMS(Int)= 0.00779676 Iteration 3 RMS(Cart)= 0.00968438 RMS(Int)= 0.00466402 Iteration 4 RMS(Cart)= 0.00002183 RMS(Int)= 0.00466401 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00466401 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89541 0.00340 0.02340 0.00000 0.02340 2.91881 R2 2.06684 -0.00061 -0.00286 0.00000 -0.00286 2.06398 R3 2.06684 -0.00061 -0.00286 0.00000 -0.00286 2.06398 R4 2.06764 0.00039 0.00111 0.00000 0.00111 2.06875 R5 2.90408 0.00878 0.03762 0.00000 0.03762 2.94171 R6 2.07174 -0.00094 -0.00353 0.00000 -0.00353 2.06821 R7 2.07174 -0.00094 -0.00353 0.00000 -0.00353 2.06821 R8 3.10873 0.10554 0.45004 0.00000 0.45004 3.55877 R9 2.06142 -0.00351 -0.02417 0.00000 -0.02417 2.03725 R10 2.06142 -0.00351 -0.02417 0.00000 -0.02417 2.03725 R11 2.06505 -0.00143 -0.00407 0.00000 -0.00407 2.06098 R12 2.08222 0.00235 0.02790 0.00000 0.02790 2.11012 R13 2.08222 0.00235 0.02790 0.00000 0.02790 2.11012 A1 1.94009 0.00176 0.01061 0.00000 0.01053 1.95063 A2 1.94009 0.00176 0.01061 0.00000 0.01053 1.95063 A3 1.94524 -0.00131 -0.00145 0.00000 -0.00143 1.94381 A4 1.87903 -0.00060 -0.00313 0.00000 -0.00329 1.87574 A5 1.87816 -0.00087 -0.00889 0.00000 -0.00887 1.86929 A6 1.87816 -0.00087 -0.00889 0.00000 -0.00887 1.86929 A7 2.02257 0.02200 0.10622 0.00000 0.10667 2.12924 A8 1.90003 -0.00574 -0.02697 0.00000 -0.02677 1.87326 A9 1.90003 -0.00574 -0.02697 0.00000 -0.02677 1.87326 A10 1.88796 -0.00715 -0.03292 0.00000 -0.03317 1.85479 A11 1.88796 -0.00715 -0.03292 0.00000 -0.03317 1.85479 A12 1.85858 0.00248 0.00724 0.00000 0.00541 1.86399 A13 1.94056 -0.02246 -0.05780 0.00000 -0.06838 1.87218 A14 1.90821 -0.00125 0.00758 0.00000 0.01220 1.92041 A15 1.90821 -0.00125 0.00758 0.00000 0.01220 1.92041 A16 1.00911 0.02779 0.13945 0.00000 0.14883 1.15794 A17 1.00911 0.02779 0.13945 0.00000 0.14883 1.15794 A18 1.96976 0.04244 0.22961 0.00000 0.20575 2.17552 A19 1.91917 -0.01578 -0.05361 0.00000 -0.05016 1.86900 A20 1.98919 0.01236 0.10881 0.00000 0.10427 2.09346 A21 1.98919 0.01236 0.10881 0.00000 0.10427 2.09346 A22 1.86368 0.00052 -0.03787 0.00000 -0.03510 1.82858 A23 1.86368 0.00052 -0.03787 0.00000 -0.03510 1.82858 A24 1.83000 -0.01074 -0.10119 0.00000 -0.11006 1.71994 D1 -1.04641 -0.00080 -0.00506 0.00000 -0.00510 -1.05151 D2 1.08549 0.00085 0.00568 0.00000 0.00549 1.09097 D3 3.10488 -0.00244 -0.01580 0.00000 -0.01569 3.08918 D4 1.04641 0.00080 0.00506 0.00000 0.00510 1.05151 D5 -3.10488 0.00244 0.01580 0.00000 0.01569 -3.08918 D6 -1.08549 -0.00085 -0.00568 0.00000 -0.00549 -1.09097 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00969 0.00165 0.01074 0.00000 0.01059 -0.99910 D9 1.00969 -0.00165 -0.01074 0.00000 -0.01059 0.99910 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.08221 -0.02567 -0.14453 0.00000 -0.14816 -1.23037 D12 1.08221 0.02567 0.14453 0.00000 0.14816 1.23037 D13 -2.13829 -0.00223 -0.01327 0.00000 -0.01279 -2.15108 D14 3.06269 -0.02790 -0.15780 0.00000 -0.16095 2.90174 D15 -1.05608 0.02344 0.13125 0.00000 0.13537 -0.92071 D16 2.13829 0.00223 0.01327 0.00000 0.01279 2.15108 D17 1.05608 -0.02344 -0.13125 0.00000 -0.13537 0.92071 D18 -3.06269 0.02790 0.15780 0.00000 0.16095 -2.90174 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04991 -0.00238 -0.01207 0.00000 -0.01466 -1.06458 D21 1.04991 0.00238 0.01207 0.00000 0.01466 1.06458 D22 -1.39430 0.01912 0.08786 0.00000 0.08181 -1.31249 D23 0.69738 0.01674 0.07579 0.00000 0.06715 0.76453 D24 2.79721 0.02150 0.09993 0.00000 0.09647 2.89368 D25 1.39430 -0.01912 -0.08786 0.00000 -0.08181 1.31249 D26 -2.79721 -0.02150 -0.09993 0.00000 -0.09647 -2.89368 D27 -0.69738 -0.01674 -0.07579 0.00000 -0.06715 -0.76453 Item Value Threshold Converged? Maximum Force 0.105535 0.000450 NO RMS Force 0.018977 0.000300 NO Maximum Displacement 0.475312 0.001800 NO RMS Displacement 0.144412 0.001200 NO Predicted change in Energy=-2.143543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123927 0.000000 -0.042311 2 6 0 -0.031301 0.000000 1.499478 3 6 0 1.335980 0.000000 2.243660 4 6 0 2.686688 0.000000 0.931371 5 1 0 3.642953 0.000000 1.455793 6 1 0 2.759567 -0.846204 0.206470 7 1 0 2.759567 0.846204 0.206470 8 1 0 1.821998 -0.954725 2.123164 9 1 0 1.821998 0.954725 2.123164 10 1 0 -0.576010 0.878633 1.858799 11 1 0 -0.576010 -0.878633 1.858799 12 1 0 0.354268 0.880647 -0.476720 13 1 0 0.354268 -0.880647 -0.476720 14 1 0 -1.165473 0.000000 -0.379402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544569 0.000000 3 C 2.712378 1.556684 0.000000 4 C 2.974494 2.776727 1.883220 0.000000 5 H 4.053850 3.674513 2.437798 1.090623 0.000000 6 H 3.015376 3.190121 2.625415 1.116626 1.748496 7 H 3.015376 3.190121 2.625415 1.116626 1.748496 8 H 3.063887 2.176052 1.078069 1.754867 2.161656 9 H 3.063887 2.176052 1.078069 1.754867 2.161656 10 H 2.142568 1.094447 2.139116 3.503900 4.328285 11 H 2.142568 1.094447 2.139116 3.503900 4.328285 12 H 1.092209 2.197627 3.023205 2.863293 3.914791 13 H 1.092209 2.197627 3.023205 2.863293 3.914791 14 H 1.094737 2.194662 3.624600 4.069063 5.146737 6 7 8 9 10 6 H 0.000000 7 H 1.692407 0.000000 8 H 2.136475 2.792148 0.000000 9 H 2.792148 2.136475 1.909449 0.000000 10 H 4.102600 3.722542 3.030104 2.413736 0.000000 11 H 3.722542 4.102600 2.413736 3.030104 1.757266 12 H 3.038787 2.500679 3.504599 2.986489 2.513976 13 H 2.500679 3.038787 2.986489 3.504599 3.068409 14 H 4.057739 4.057739 4.012396 4.012396 2.475684 11 12 13 14 11 H 0.000000 12 H 3.068409 0.000000 13 H 2.513976 1.761294 0.000000 14 H 2.475684 1.759154 1.759154 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 10.5163588 5.0943153 3.7585488 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9667299544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.72D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.015046 0.000000 -0.003887 Rot= 0.999998 0.000000 -0.002223 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160830. 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) = -157.126759997 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2260287588D-01 E2= -0.6258428194D-01 alpha-beta T2 = 0.1532313135D+00 E2= -0.4238857379D+00 beta-beta T2 = 0.2260287588D-01 E2= -0.6258428194D-01 ANorm= 0.1094731504D+01 E2 = -0.5490543018D+00 EUMP2 = -0.15767581429858D+03 IDoAtm=11111111111111 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=6142496. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.83D-03 Max=4.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=1.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.94D-04 Max=2.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-04 Max=1.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=2.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=1.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.00D-06 Max=2.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-06 Max=1.37D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-07 Max=2.71D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.97D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.22D-08 Max=1.01D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.99D-09 Max=2.18D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.45D-10 Max=4.52D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.21D-11 Max=6.20D-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006167467 0.000000000 0.003946995 2 6 -0.001865309 0.000000000 0.005433429 3 6 0.011303244 0.000000000 -0.107968289 4 6 0.011993946 0.000000000 -0.052574973 5 1 -0.004412549 0.000000000 0.012073409 6 1 -0.011733420 -0.001471260 0.016676767 7 1 -0.011733420 0.001471260 0.016676767 8 1 0.002562840 -0.012574679 0.048646363 9 1 0.002562840 0.012574679 0.048646363 10 1 -0.002904119 -0.000813928 0.001712877 11 1 -0.002904119 0.000813928 0.001712877 12 1 0.000940593 0.001065390 0.000798616 13 1 0.000940593 -0.001065390 0.000798616 14 1 -0.000918585 0.000000000 0.003420184 ------------------------------------------------------------------- Cartesian Forces: Max 0.107968289 RMS 0.022299313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021569331 RMS 0.009942696 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01555 0.03094 0.04153 Eigenvalues --- 0.04725 0.04968 0.05242 0.05415 0.05478 Eigenvalues --- 0.07829 0.08207 0.09872 0.12764 0.15843 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17097 Eigenvalues --- 0.20730 0.22945 0.25108 0.29758 0.30295 Eigenvalues --- 0.33987 0.33988 0.33988 0.34060 0.34300 Eigenvalues --- 0.34300 0.34300 0.34363 0.34371 0.34670 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.03947493D-02 EMin= 4.22123107D-03 Quartic linear search produced a step of 0.43175. Iteration 1 RMS(Cart)= 0.10571166 RMS(Int)= 0.02796007 Iteration 2 RMS(Cart)= 0.01906908 RMS(Int)= 0.02135432 Iteration 3 RMS(Cart)= 0.00343477 RMS(Int)= 0.02131332 Iteration 4 RMS(Cart)= 0.00039548 RMS(Int)= 0.02131303 Iteration 5 RMS(Cart)= 0.00003694 RMS(Int)= 0.02131303 Iteration 6 RMS(Cart)= 0.00000335 RMS(Int)= 0.02131303 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.02131303 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91881 -0.00938 0.01010 -0.03559 -0.02549 2.89333 R2 2.06398 0.00095 -0.00123 0.00346 0.00223 2.06621 R3 2.06398 0.00095 -0.00123 0.00346 0.00223 2.06621 R4 2.06875 -0.00018 0.00048 -0.00086 -0.00038 2.06837 R5 2.94171 -0.00804 0.01624 -0.03559 -0.01934 2.92236 R6 2.06821 0.00135 -0.00153 0.00498 0.00345 2.07166 R7 2.06821 0.00135 -0.00153 0.00498 0.00345 2.07166 R8 3.55877 -0.00641 0.19430 -0.11752 0.07679 3.63556 R9 2.03725 0.00685 -0.01043 0.02472 0.01429 2.05154 R10 2.03725 0.00685 -0.01043 0.02472 0.01429 2.05154 R11 2.06098 0.00194 -0.00176 0.00706 0.00530 2.06628 R12 2.11012 -0.01048 0.01205 -0.03510 -0.02305 2.08707 R13 2.11012 -0.01048 0.01205 -0.03510 -0.02305 2.08707 A1 1.95063 -0.00069 0.00455 -0.00499 -0.00050 1.95013 A2 1.95063 -0.00069 0.00455 -0.00499 -0.00050 1.95013 A3 1.94381 -0.00452 -0.00062 -0.02410 -0.02478 1.91903 A4 1.87574 0.00111 -0.00142 0.00819 0.00672 1.88246 A5 1.86929 0.00261 -0.00383 0.01421 0.01033 1.87962 A6 1.86929 0.00261 -0.00383 0.01421 0.01033 1.87962 A7 2.12924 -0.01119 0.04606 -0.06824 -0.02199 2.10726 A8 1.87326 0.00354 -0.01156 0.02115 0.00970 1.88296 A9 1.87326 0.00354 -0.01156 0.02115 0.00970 1.88296 A10 1.85479 0.00383 -0.01432 0.02444 0.01008 1.86488 A11 1.85479 0.00383 -0.01432 0.02444 0.01008 1.86488 A12 1.86399 -0.00314 0.00234 -0.02067 -0.01890 1.84508 A13 1.87218 -0.00921 -0.02952 -0.01808 -0.06739 1.80479 A14 1.92041 0.00854 0.00527 0.14015 0.12560 2.04601 A15 1.92041 0.00854 0.00527 0.14015 0.12560 2.04601 A16 1.15794 0.01645 0.06426 0.14460 0.22874 1.38667 A17 1.15794 0.01645 0.06426 0.14460 0.22874 1.38667 A18 2.17552 0.01107 0.08883 0.04792 0.00032 2.17584 A19 1.86900 -0.01003 -0.02166 -0.04331 -0.06610 1.80290 A20 2.09346 -0.01509 0.04502 -0.09064 -0.04747 2.04598 A21 2.09346 -0.01509 0.04502 -0.09064 -0.04747 2.04598 A22 1.82858 0.01301 -0.01515 0.06552 0.04937 1.87794 A23 1.82858 0.01301 -0.01515 0.06552 0.04937 1.87794 A24 1.71994 0.02157 -0.04752 0.13322 0.08353 1.80346 D1 -1.05151 -0.00024 -0.00220 -0.00177 -0.00397 -1.05549 D2 1.09097 -0.00014 0.00237 -0.00010 0.00222 1.09319 D3 3.08918 -0.00033 -0.00678 -0.00344 -0.01016 3.07902 D4 1.05151 0.00024 0.00220 0.00177 0.00397 1.05549 D5 -3.08918 0.00033 0.00678 0.00344 0.01016 -3.07902 D6 -1.09097 0.00014 -0.00237 0.00010 -0.00222 -1.09319 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99910 0.00009 0.00457 0.00167 0.00619 -0.99291 D9 0.99910 -0.00009 -0.00457 -0.00167 -0.00619 0.99291 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.23037 -0.01699 -0.06397 -0.17973 -0.25129 -1.48166 D12 1.23037 0.01699 0.06397 0.17973 0.25129 1.48166 D13 -2.15108 -0.00007 -0.00552 -0.00083 -0.00620 -2.15727 D14 2.90174 -0.01706 -0.06949 -0.18056 -0.25748 2.64426 D15 -0.92071 0.01692 0.05845 0.17890 0.24509 -0.67562 D16 2.15108 0.00007 0.00552 0.00083 0.00620 2.15727 D17 0.92071 -0.01692 -0.05845 -0.17890 -0.24509 0.67562 D18 -2.90174 0.01706 0.06949 0.18056 0.25748 -2.64426 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06458 -0.00107 -0.00633 -0.00925 -0.01580 -1.08038 D21 1.06458 0.00107 0.00633 0.00925 0.01580 1.08038 D22 -1.31249 0.01629 0.03532 0.19216 0.19067 -1.12182 D23 0.76453 0.01522 0.02899 0.18291 0.17487 0.93940 D24 2.89368 0.01736 0.04165 0.20141 0.20647 3.10016 D25 1.31249 -0.01629 -0.03532 -0.19216 -0.19067 1.12182 D26 -2.89368 -0.01736 -0.04165 -0.20141 -0.20647 -3.10016 D27 -0.76453 -0.01522 -0.02899 -0.18291 -0.17487 -0.93940 Item Value Threshold Converged? Maximum Force 0.021569 0.000450 NO RMS Force 0.010021 0.000300 NO Maximum Displacement 0.508223 0.001800 NO RMS Displacement 0.117657 0.001200 NO Predicted change in Energy=-4.513583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055228 0.000000 -0.054643 2 6 0 -0.009628 0.000000 1.475760 3 6 0 1.342530 0.000000 2.226204 4 6 0 2.640701 0.000000 0.806357 5 1 0 3.595755 0.000000 1.338765 6 1 0 2.640283 -0.866316 0.121333 7 1 0 2.640283 0.866316 0.121333 8 1 0 1.818538 -0.961501 2.392104 9 1 0 1.818538 0.961501 2.392104 10 1 0 -0.569249 0.873882 1.829269 11 1 0 -0.569249 -0.873882 1.829269 12 1 0 0.433014 0.883768 -0.474255 13 1 0 0.433014 -0.883768 -0.474255 14 1 0 -1.094735 0.000000 -0.397330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531082 0.000000 3 C 2.675069 1.546447 0.000000 4 C 2.830081 2.733559 1.923854 0.000000 5 H 3.907846 3.607985 2.421688 1.093428 0.000000 6 H 2.836767 3.099516 2.620143 1.104428 1.773576 7 H 2.836767 3.099516 2.620143 1.104428 1.773576 8 H 3.228321 2.259726 1.085629 2.028554 2.278707 9 H 3.228321 2.259726 1.085629 2.028554 2.278707 10 H 2.139396 1.096273 2.139189 3.480489 4.283868 11 H 2.139396 1.096273 2.139189 3.480489 4.283868 12 H 1.093389 2.186215 2.983412 2.700907 3.751135 13 H 1.093389 2.186215 2.983412 2.700907 3.751135 14 H 1.094536 2.164699 3.580949 3.924583 5.001472 6 7 8 9 10 6 H 0.000000 7 H 1.732632 0.000000 8 H 2.416759 3.028627 0.000000 9 H 3.028627 2.416759 1.923002 0.000000 10 H 4.030686 3.635684 3.063812 2.454789 0.000000 11 H 3.635684 4.030686 2.454789 3.063812 1.747764 12 H 2.879158 2.286277 3.679770 3.184609 2.512141 13 H 2.286277 2.879158 3.184609 3.679770 3.065956 14 H 3.869092 3.869092 4.146394 4.146394 2.448989 11 12 13 14 11 H 0.000000 12 H 3.065956 0.000000 13 H 2.512141 1.767536 0.000000 14 H 2.448989 1.766630 1.766630 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 9.9343404 5.4583408 3.8732081 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1923859954 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000742 0.000000 -0.035385 Rot= 0.999993 0.000000 -0.003706 0.000000 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160908. 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) = -157.186284258 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2177456089D-01 E2= -0.6114825127D-01 alpha-beta T2 = 0.1491243125D+00 E2= -0.4187278063D+00 beta-beta T2 = 0.2177456089D-01 E2= -0.6114825127D-01 ANorm= 0.1092095891D+01 E2 = -0.5410243089D+00 EUMP2 = -0.15772730856670D+03 IDoAtm=11111111111111 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=6142416. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.78D-03 Max=3.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=4.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.46D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.78D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.22D-06 Max=6.88D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.91D-06 Max=1.84D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.81D-07 Max=4.34D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-07 Max=7.76D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-08 Max=1.65D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.60D-09 Max=5.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.57D-09 Max=1.63D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.04D-10 Max=2.88D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.42D-11 Max=3.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002720377 0.000000000 0.000065919 2 6 -0.004730705 0.000000000 0.020195674 3 6 0.051049751 0.000000000 -0.125519028 4 6 -0.008404888 0.000000000 0.005734338 5 1 -0.001076365 0.000000000 0.002338911 6 1 -0.007351074 -0.000954306 0.013261549 7 1 -0.007351074 0.000954307 0.013261549 8 1 -0.009007324 0.002670141 0.033692398 9 1 -0.009007324 -0.002670141 0.033692398 10 1 -0.002224783 -0.000665732 0.000301063 11 1 -0.002224783 0.000665732 0.000301063 12 1 -0.000909770 -0.000560666 0.000730229 13 1 -0.000909770 0.000560666 0.000730229 14 1 -0.000572266 0.000000000 0.001213711 ------------------------------------------------------------------- Cartesian Forces: Max 0.125519028 RMS 0.022800135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041851264 RMS 0.008898597 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.15D-02 DEPred=-4.51D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.78D-01 DXNew= 8.4853D-01 2.6343D+00 Trust test= 1.14D+00 RLast= 8.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01258 0.01566 0.04559 Eigenvalues --- 0.04713 0.04865 0.05427 0.05640 0.05881 Eigenvalues --- 0.08544 0.08710 0.09712 0.12646 0.15979 Eigenvalues --- 0.15996 0.16000 0.16000 0.16259 0.17082 Eigenvalues --- 0.21741 0.24605 0.27862 0.29763 0.30310 Eigenvalues --- 0.33988 0.33988 0.33995 0.34268 0.34278 Eigenvalues --- 0.34300 0.34300 0.34371 0.34385 0.35151 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21017763D-02 EMin= 4.22123107D-03 Quartic linear search produced a step of 0.58090. Iteration 1 RMS(Cart)= 0.06114965 RMS(Int)= 0.04286540 Iteration 2 RMS(Cart)= 0.04311396 RMS(Int)= 0.02503235 Iteration 3 RMS(Cart)= 0.00409866 RMS(Int)= 0.02492204 Iteration 4 RMS(Cart)= 0.00033892 RMS(Int)= 0.02492162 Iteration 5 RMS(Cart)= 0.00003043 RMS(Int)= 0.02492162 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.02492162 Iteration 7 RMS(Cart)= 0.00000021 RMS(Int)= 0.02492162 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89333 -0.00275 -0.01481 -0.00248 -0.01729 2.87604 R2 2.06621 -0.00114 0.00130 -0.00440 -0.00310 2.06310 R3 2.06621 -0.00114 0.00130 -0.00440 -0.00310 2.06310 R4 2.06837 0.00016 -0.00022 0.00066 0.00044 2.06881 R5 2.92236 -0.00368 -0.01124 -0.00814 -0.01937 2.90299 R6 2.07166 0.00070 0.00200 0.00127 0.00327 2.07493 R7 2.07166 0.00070 0.00200 0.00127 0.00327 2.07493 R8 3.63556 -0.04185 0.04461 -0.20976 -0.16515 3.47041 R9 2.05154 -0.00117 0.00830 -0.00666 0.00164 2.05318 R10 2.05154 -0.00117 0.00830 -0.00666 0.00164 2.05318 R11 2.06628 0.00020 0.00308 -0.00123 0.00185 2.06813 R12 2.08707 -0.00747 -0.01339 -0.02004 -0.03343 2.05364 R13 2.08707 -0.00747 -0.01339 -0.02004 -0.03343 2.05364 A1 1.95013 0.00005 -0.00029 0.00240 0.00206 1.95219 A2 1.95013 0.00005 -0.00029 0.00240 0.00206 1.95219 A3 1.91903 -0.00199 -0.01439 -0.00406 -0.01853 1.90050 A4 1.88246 0.00055 0.00391 0.00457 0.00845 1.89091 A5 1.87962 0.00072 0.00600 -0.00277 0.00317 1.88278 A6 1.87962 0.00072 0.00600 -0.00277 0.00317 1.88278 A7 2.10726 0.00027 -0.01277 0.01514 0.00239 2.10964 A8 1.88296 -0.00047 0.00563 -0.00698 -0.00137 1.88159 A9 1.88296 -0.00047 0.00563 -0.00698 -0.00137 1.88159 A10 1.86488 0.00076 0.00586 0.00337 0.00925 1.87413 A11 1.86488 0.00076 0.00586 0.00337 0.00925 1.87413 A12 1.84508 -0.00103 -0.01098 -0.01126 -0.02229 1.82280 A13 1.80479 0.01719 -0.03915 0.15845 0.11102 1.91581 A14 2.04601 0.00479 0.07296 0.02636 0.03581 2.08183 A15 2.04601 0.00479 0.07296 0.02636 0.03581 2.08183 A16 1.38667 0.00725 0.13287 0.08662 0.20810 1.59478 A17 1.38667 0.00725 0.13287 0.08662 0.20810 1.59478 A18 2.17584 -0.00336 0.00019 0.01043 -0.14877 2.02707 A19 1.80290 0.00084 -0.03840 0.03119 -0.00919 1.79371 A20 2.04598 -0.01321 -0.02758 -0.06097 -0.09112 1.95486 A21 2.04598 -0.01321 -0.02758 -0.06097 -0.09112 1.95486 A22 1.87794 0.00540 0.02868 0.01548 0.04214 1.92009 A23 1.87794 0.00540 0.02868 0.01548 0.04214 1.92009 A24 1.80346 0.01695 0.04852 0.06804 0.11348 1.91695 D1 -1.05549 -0.00039 -0.00231 -0.00463 -0.00692 -1.06241 D2 1.09319 0.00044 0.00129 0.00537 0.00664 1.09984 D3 3.07902 -0.00122 -0.00590 -0.01462 -0.02049 3.05853 D4 1.05549 0.00039 0.00231 0.00463 0.00692 1.06241 D5 -3.07902 0.00122 0.00590 0.01462 0.02049 -3.05853 D6 -1.09319 -0.00044 -0.00129 -0.00537 -0.00664 -1.09984 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99291 0.00083 0.00360 0.00999 0.01357 -0.97934 D9 0.99291 -0.00083 -0.00360 -0.00999 -0.01357 0.97934 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.48166 -0.01771 -0.14597 -0.18241 -0.32196 -1.80362 D12 1.48166 0.01771 0.14597 0.18241 0.32196 1.80362 D13 -2.15727 -0.00024 -0.00360 -0.00488 -0.00848 -2.16576 D14 2.64426 -0.01795 -0.14957 -0.18729 -0.33045 2.31381 D15 -0.67562 0.01747 0.14237 0.17753 0.31348 -0.36214 D16 2.15727 0.00024 0.00360 0.00488 0.00848 2.16576 D17 0.67562 -0.01747 -0.14237 -0.17753 -0.31348 0.36214 D18 -2.64426 0.01795 0.14957 0.18729 0.33045 -2.31381 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08038 0.00017 -0.00918 0.00837 -0.00101 -1.08139 D21 1.08038 -0.00017 0.00918 -0.00837 0.00101 1.08139 D22 -1.12182 0.00463 0.11076 0.02779 0.10782 -1.01400 D23 0.93940 0.00480 0.10158 0.03616 0.10680 1.04620 D24 3.10016 0.00446 0.11994 0.01942 0.10883 -3.07420 D25 1.12182 -0.00463 -0.11076 -0.02779 -0.10782 1.01400 D26 -3.10016 -0.00446 -0.11994 -0.01942 -0.10883 3.07420 D27 -0.93940 -0.00480 -0.10158 -0.03616 -0.10680 -1.04620 Item Value Threshold Converged? Maximum Force 0.041851 0.000450 NO RMS Force 0.008969 0.000300 NO Maximum Displacement 0.268043 0.001800 NO RMS Displacement 0.084033 0.001200 NO Predicted change in Energy=-4.517472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116091 0.000000 -0.093235 2 6 0 0.025442 0.000000 1.422103 3 6 0 1.411556 0.000000 2.084362 4 6 0 2.717029 0.000000 0.792725 5 1 0 3.639703 0.000000 1.381284 6 1 0 2.673350 -0.889294 0.169630 7 1 0 2.673350 0.889294 0.169630 8 1 0 1.796757 -0.922115 2.510734 9 1 0 1.796757 0.922115 2.510734 10 1 0 -0.523685 0.867819 1.810642 11 1 0 -0.523685 -0.867819 1.810642 12 1 0 0.337225 0.885149 -0.543709 13 1 0 0.337225 -0.885149 -0.543709 14 1 0 -1.180366 0.000000 -0.349818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521934 0.000000 3 C 2.660007 1.536196 0.000000 4 C 2.968416 2.764192 1.836461 0.000000 5 H 4.034872 3.614491 2.336441 1.094408 0.000000 6 H 2.939545 3.061201 2.459505 1.086738 1.786837 7 H 2.939545 3.061201 2.459505 1.086738 1.786837 8 H 3.360051 2.274417 1.086494 2.156097 2.349979 9 H 3.360051 2.274417 1.086494 2.156097 2.349979 10 H 2.131664 1.098004 2.138501 3.505922 4.274489 11 H 2.131664 1.098004 2.138501 3.505922 4.274489 12 H 1.091746 2.178328 2.973959 2.869323 3.923703 13 H 1.091746 2.178328 2.973959 2.869323 3.923703 14 H 1.094768 2.143287 3.555741 4.061416 5.121502 6 7 8 9 10 6 H 0.000000 7 H 1.778588 0.000000 8 H 2.500052 3.087132 0.000000 9 H 3.087132 2.500052 1.844231 0.000000 10 H 4.000174 3.593663 3.013046 2.424361 0.000000 11 H 3.593663 4.000174 2.424361 3.013046 1.735638 12 H 3.019103 2.442612 3.837455 3.385443 2.506877 13 H 2.442612 3.019103 3.385443 3.837455 3.058926 14 H 3.988960 3.988960 4.230404 4.230404 2.419075 11 12 13 14 11 H 0.000000 12 H 3.058926 0.000000 13 H 2.506877 1.770298 0.000000 14 H 2.419075 1.767531 1.767531 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 10.6515904 5.1277631 3.7943268 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1559859137 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.79D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.019621 0.000000 -0.055431 Rot= 0.999994 0.000000 -0.003469 0.000000 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160605. 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) = -157.240677291 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2098718554D-01 E2= -0.6020977424D-01 alpha-beta T2 = 0.1422673694D+00 E2= -0.4123756772D+00 beta-beta T2 = 0.2098718554D-01 E2= -0.6020977424D-01 ANorm= 0.1088228717D+01 E2 = -0.5327952257D+00 EUMP2 = -0.15777347251621D+03 IDoAtm=11111111111111 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=6142418. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.32D-03 Max=3.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.59D-04 Max=2.33D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.57D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=3.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.47D-06 Max=4.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-06 Max=1.40D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.25D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.59D-08 Max=4.89D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=9.13D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.45D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.66D-10 Max=5.34D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-10 Max=1.78D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.36D-11 Max=1.69D-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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003539862 0.000000000 -0.001445536 2 6 -0.007602160 0.000000000 0.024822064 3 6 0.072050997 0.000000000 -0.097432223 4 6 -0.036015622 0.000000000 0.042870613 5 1 0.000115319 0.000000000 -0.003376376 6 1 -0.002234962 -0.002949843 0.000535808 7 1 -0.002234962 0.002949843 0.000535808 8 1 -0.014299813 0.001695193 0.018004531 9 1 -0.014299813 -0.001695193 0.018004531 10 1 -0.000410639 -0.000264646 -0.000574803 11 1 -0.000410639 0.000264646 -0.000574803 12 1 0.000590406 0.000269237 -0.000496111 13 1 0.000590406 -0.000269237 -0.000496111 14 1 0.000621618 0.000000000 -0.000377394 ------------------------------------------------------------------- Cartesian Forces: Max 0.097432223 RMS 0.021609837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057228903 RMS 0.008518461 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.62D-02 DEPred=-4.52D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-01 DXNew= 1.4270D+00 2.8169D+00 Trust test= 1.02D+00 RLast= 9.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01469 0.01613 0.03807 Eigenvalues --- 0.04735 0.05404 0.05427 0.05761 0.06393 Eigenvalues --- 0.09033 0.09785 0.10100 0.12743 0.14925 Eigenvalues --- 0.15985 0.16000 0.16000 0.16020 0.16427 Eigenvalues --- 0.18076 0.23982 0.27770 0.30052 0.30301 Eigenvalues --- 0.33988 0.33988 0.33991 0.34257 0.34300 Eigenvalues --- 0.34300 0.34362 0.34369 0.34879 0.36134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07360020D-02 EMin= 4.22123107D-03 Quartic linear search produced a step of 1.01993. Iteration 1 RMS(Cart)= 0.07031316 RMS(Int)= 0.07839378 Iteration 2 RMS(Cart)= 0.04713613 RMS(Int)= 0.03396392 Iteration 3 RMS(Cart)= 0.01893703 RMS(Int)= 0.03238512 Iteration 4 RMS(Cart)= 0.00085263 RMS(Int)= 0.03238311 Iteration 5 RMS(Cart)= 0.00010181 RMS(Int)= 0.03238308 Iteration 6 RMS(Cart)= 0.00001266 RMS(Int)= 0.03238308 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.03238308 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.03238308 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87604 0.00231 -0.01763 0.01235 -0.00528 2.87075 R2 2.06310 0.00067 -0.00317 0.00489 0.00173 2.06483 R3 2.06310 0.00067 -0.00317 0.00489 0.00173 2.06483 R4 2.06881 -0.00052 0.00045 -0.00264 -0.00220 2.06662 R5 2.90299 -0.00621 -0.01976 -0.03141 -0.05117 2.85182 R6 2.07493 -0.00021 0.00334 -0.00151 0.00183 2.07675 R7 2.07493 -0.00021 0.00334 -0.00151 0.00183 2.07675 R8 3.47041 -0.05723 -0.16844 -0.30150 -0.46995 3.00046 R9 2.05318 0.00056 0.00167 0.00896 0.01063 2.06381 R10 2.05318 0.00056 0.00167 0.00896 0.01063 2.06381 R11 2.06813 -0.00172 0.00189 -0.00813 -0.00625 2.06188 R12 2.05364 0.00220 -0.03410 0.01243 -0.02167 2.03197 R13 2.05364 0.00220 -0.03410 0.01243 -0.02167 2.03197 A1 1.95219 0.00006 0.00210 -0.00156 0.00052 1.95271 A2 1.95219 0.00006 0.00210 -0.00156 0.00052 1.95271 A3 1.90050 0.00079 -0.01890 0.01575 -0.00318 1.89731 A4 1.89091 -0.00042 0.00862 -0.01044 -0.00185 1.88907 A5 1.88278 -0.00026 0.00323 -0.00112 0.00208 1.88486 A6 1.88278 -0.00026 0.00323 -0.00112 0.00208 1.88486 A7 2.10964 -0.01257 0.00243 -0.09985 -0.09702 2.01262 A8 1.88159 0.00337 -0.00139 0.02300 0.02202 1.90361 A9 1.88159 0.00337 -0.00139 0.02300 0.02202 1.90361 A10 1.87413 0.00439 0.00944 0.02845 0.03755 1.91168 A11 1.87413 0.00439 0.00944 0.02845 0.03755 1.91168 A12 1.82280 -0.00177 -0.02273 0.01072 -0.01313 1.80966 A13 1.91581 0.00112 0.11323 0.01198 0.10735 2.02316 A14 2.08183 -0.00521 0.03653 -0.05675 -0.11880 1.96303 A15 2.08183 -0.00521 0.03653 -0.05675 -0.11880 1.96303 A16 1.59478 0.01026 0.21225 0.09017 0.28810 1.88288 A17 1.59478 0.01026 0.21225 0.09017 0.28810 1.88288 A18 2.02707 0.00102 -0.15173 0.03187 -0.30369 1.72338 A19 1.79371 0.00564 -0.00937 0.04789 0.03812 1.83183 A20 1.95486 -0.00424 -0.09294 -0.01063 -0.10871 1.84615 A21 1.95486 -0.00424 -0.09294 -0.01063 -0.10871 1.84615 A22 1.92009 -0.00038 0.04298 -0.00776 0.03474 1.95483 A23 1.92009 -0.00038 0.04298 -0.00776 0.03474 1.95483 A24 1.91695 0.00364 0.11575 -0.00834 0.09632 2.01327 D1 -1.06241 0.00023 -0.00706 0.00788 0.00083 -1.06158 D2 1.09984 -0.00036 0.00678 -0.00930 -0.00249 1.09735 D3 3.05853 0.00082 -0.02090 0.02507 0.00414 3.06266 D4 1.06241 -0.00023 0.00706 -0.00788 -0.00083 1.06158 D5 -3.05853 -0.00082 0.02090 -0.02507 -0.00414 -3.06266 D6 -1.09984 0.00036 -0.00678 0.00930 0.00249 -1.09735 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.97934 -0.00059 0.01384 -0.01718 -0.00331 -0.98266 D9 0.97934 0.00059 -0.01384 0.01718 0.00331 0.98266 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.80362 -0.01097 -0.32838 -0.09228 -0.37425 -2.17787 D12 1.80362 0.01097 0.32838 0.09228 0.37425 2.17787 D13 -2.16576 0.00101 -0.00865 0.01930 0.01108 -2.15468 D14 2.31381 -0.00995 -0.33704 -0.07299 -0.36318 1.95063 D15 -0.36214 0.01198 0.31973 0.11158 0.38533 0.02320 D16 2.16576 -0.00101 0.00865 -0.01930 -0.01108 2.15468 D17 0.36214 -0.01198 -0.31973 -0.11158 -0.38533 -0.02320 D18 -2.31381 0.00995 0.33704 0.07299 0.36318 -1.95063 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08139 0.00081 -0.00104 0.01356 0.00949 -1.07191 D21 1.08139 -0.00081 0.00104 -0.01356 -0.00949 1.07191 D22 -1.01400 -0.00091 0.10997 -0.01943 0.09091 -0.92309 D23 1.04620 -0.00009 0.10893 -0.00587 0.10040 1.14660 D24 -3.07420 -0.00172 0.11100 -0.03299 0.08143 -2.99277 D25 1.01400 0.00091 -0.10997 0.01943 -0.09091 0.92309 D26 3.07420 0.00172 -0.11100 0.03299 -0.08143 2.99277 D27 -1.04620 0.00009 -0.10893 0.00587 -0.10040 -1.14660 Item Value Threshold Converged? Maximum Force 0.057229 0.000450 NO RMS Force 0.008586 0.000300 NO Maximum Displacement 0.341089 0.001800 NO RMS Displacement 0.102128 0.001200 NO Predicted change in Energy=-4.458304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060708 0.000000 -0.103840 2 6 0 0.100246 0.000000 1.406747 3 6 0 1.525137 0.000000 1.903866 4 6 0 2.650831 0.000000 0.784113 5 1 0 3.593887 0.000000 1.332885 6 1 0 2.508949 -0.908644 0.226936 7 1 0 2.508949 0.908644 0.226936 8 1 0 1.729660 -0.828860 2.584959 9 1 0 1.729660 0.828860 2.584959 10 1 0 -0.434738 0.864143 1.824818 11 1 0 -0.434738 -0.864143 1.824818 12 1 0 0.387649 0.885298 -0.561146 13 1 0 0.387649 -0.885298 -0.561146 14 1 0 -1.127867 0.000000 -0.342890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519137 0.000000 3 C 2.558474 1.509120 0.000000 4 C 2.853227 2.625483 1.587776 0.000000 5 H 3.926861 3.494422 2.146099 1.091102 0.000000 6 H 2.745575 2.831861 2.146069 1.075272 1.796063 7 H 2.745575 2.831861 2.146069 1.075272 1.796063 8 H 3.334976 2.174898 1.092120 2.186003 2.393750 9 H 3.334976 2.174898 1.092120 2.186003 2.393750 10 H 2.146244 1.098970 2.143386 3.369057 4.149525 11 H 2.146244 1.098970 2.143386 3.369057 4.149525 12 H 1.092660 2.176914 2.855506 2.777673 3.827671 13 H 1.092660 2.176914 2.855506 2.777673 3.827671 14 H 1.093606 2.137636 3.476542 3.943183 5.010307 6 7 8 9 10 6 H 0.000000 7 H 1.817288 0.000000 8 H 2.484739 3.030921 0.000000 9 H 3.030921 2.484739 1.657719 0.000000 10 H 3.789630 3.349701 2.851086 2.294271 0.000000 11 H 3.349701 3.789630 2.294271 2.851086 1.728286 12 H 2.887770 2.263081 3.825873 3.420841 2.523804 13 H 2.263081 2.887770 3.420841 3.825873 3.070779 14 H 3.791671 3.791671 4.174299 4.174299 2.434364 11 12 13 14 11 H 0.000000 12 H 3.070779 0.000000 13 H 2.523804 1.770597 0.000000 14 H 2.434364 1.768665 1.768665 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.7880221 5.5072630 4.1299137 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3773285458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.98D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.030919 0.000000 -0.040564 Rot= 0.999988 0.000000 -0.004877 0.000000 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161125. 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) = -157.279130997 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0005 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045963711D-01 E2= -0.6042634926D-01 alpha-beta T2 = 0.1358057259D+00 E2= -0.4083763059D+00 beta-beta T2 = 0.2045963711D-01 E2= -0.6042634926D-01 ANorm= 0.1084769561D+01 E2 = -0.5292290045D+00 EUMP2 = -0.15780836000160D+03 IDoAtm=11111111111111 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=6143205. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.96D-03 Max=2.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.19D-04 Max=2.63D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.76D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-05 Max=6.95D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.49D-06 Max=1.92D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.97D-07 Max=2.19D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.14D-08 Max=7.03D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.40D-08 Max=2.02D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.52D-09 Max=3.74D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-10 Max=6.37D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-10 Max=1.15D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=4.20D-11 Max=2.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006518959 0.000000000 -0.002513544 2 6 -0.016635045 0.000000000 0.006081328 3 6 0.038750232 0.000000000 0.003059584 4 6 -0.029704856 0.000000000 0.049387312 5 1 0.004832013 0.000000000 -0.008276559 6 1 0.007501908 -0.003733492 -0.013803718 7 1 0.007501908 0.003733492 -0.013803718 8 1 -0.003171597 -0.010548815 -0.004968370 9 1 -0.003171597 0.010548815 -0.004968370 10 1 0.001030351 0.000300175 -0.003139306 11 1 0.001030351 -0.000300175 -0.003139306 12 1 -0.000800338 -0.000290263 -0.000488620 13 1 -0.000800338 0.000290263 -0.000488620 14 1 0.000155967 0.000000000 -0.002938093 ------------------------------------------------------------------- Cartesian Forces: Max 0.049387312 RMS 0.012083991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023462821 RMS 0.006462121 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.49D-02 DEPred=-4.46D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 2.4000D+00 3.6301D+00 Trust test= 7.83D-01 RLast= 1.21D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01394 0.03126 0.03663 Eigenvalues --- 0.04792 0.05406 0.05774 0.06432 0.06654 Eigenvalues --- 0.08178 0.08944 0.11302 0.12718 0.13826 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16411 Eigenvalues --- 0.19738 0.23374 0.26098 0.30043 0.32418 Eigenvalues --- 0.33988 0.33988 0.34001 0.34293 0.34300 Eigenvalues --- 0.34300 0.34367 0.34398 0.34679 0.35600 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02718946D-02 EMin= 4.22123107D-03 Quartic linear search produced a step of -0.05480. Iteration 1 RMS(Cart)= 0.07328679 RMS(Int)= 0.00269790 Iteration 2 RMS(Cart)= 0.00231846 RMS(Int)= 0.00109375 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00109372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109372 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87075 0.00724 0.00029 0.01671 0.01700 2.88776 R2 2.06483 -0.00036 -0.00009 -0.00014 -0.00023 2.06460 R3 2.06483 -0.00036 -0.00009 -0.00014 -0.00023 2.06460 R4 2.06662 0.00049 0.00012 0.00095 0.00107 2.06768 R5 2.85182 0.02346 0.00280 0.06137 0.06417 2.91600 R6 2.07675 -0.00146 -0.00010 -0.00318 -0.00328 2.07347 R7 2.07675 -0.00146 -0.00010 -0.00318 -0.00328 2.07347 R8 3.00046 -0.01652 0.02575 -0.14222 -0.11647 2.88400 R9 2.06381 0.00431 -0.00058 0.01700 0.01642 2.08023 R10 2.06381 0.00431 -0.00058 0.01700 0.01642 2.08023 R11 2.06188 0.00001 0.00034 0.00036 0.00070 2.06258 R12 2.03197 0.00932 0.00119 0.01826 0.01945 2.05142 R13 2.03197 0.00932 0.00119 0.01826 0.01945 2.05142 A1 1.95271 0.00028 -0.00003 -0.00091 -0.00095 1.95175 A2 1.95271 0.00028 -0.00003 -0.00091 -0.00095 1.95175 A3 1.89731 0.00384 0.00017 0.01971 0.01986 1.91717 A4 1.88907 -0.00048 0.00010 -0.00301 -0.00291 1.88616 A5 1.88486 -0.00206 -0.00011 -0.00777 -0.00791 1.87695 A6 1.88486 -0.00206 -0.00011 -0.00777 -0.00791 1.87695 A7 2.01262 0.01044 0.00532 0.01557 0.02094 2.03357 A8 1.90361 -0.00469 -0.00121 -0.01845 -0.01977 1.88384 A9 1.90361 -0.00469 -0.00121 -0.01845 -0.01977 1.88384 A10 1.91168 -0.00233 -0.00206 0.00469 0.00277 1.91445 A11 1.91168 -0.00233 -0.00206 0.00469 0.00277 1.91445 A12 1.80966 0.00280 0.00072 0.01137 0.01192 1.82159 A13 2.02316 0.01105 -0.00588 0.09161 0.08625 2.10941 A14 1.96303 -0.00600 0.00651 -0.03517 -0.02572 1.93731 A15 1.96303 -0.00600 0.00651 -0.03517 -0.02572 1.93731 A16 1.88288 -0.00369 -0.01579 -0.01377 -0.02977 1.85312 A17 1.88288 -0.00369 -0.01579 -0.01377 -0.02977 1.85312 A18 1.72338 0.00760 0.01664 -0.00971 0.01095 1.73433 A19 1.83183 0.01106 -0.00209 0.06417 0.05979 1.89162 A20 1.84615 0.01567 0.00596 0.05325 0.05730 1.90345 A21 1.84615 0.01567 0.00596 0.05325 0.05730 1.90345 A22 1.95483 -0.01058 -0.00190 -0.04486 -0.04915 1.90568 A23 1.95483 -0.01058 -0.00190 -0.04486 -0.04915 1.90568 A24 2.01327 -0.01456 -0.00528 -0.05346 -0.06027 1.95300 D1 -1.06158 0.00011 -0.00005 0.00260 0.00256 -1.05902 D2 1.09735 0.00089 0.00014 0.00547 0.00550 1.10285 D3 3.06266 -0.00068 -0.00023 -0.00026 -0.00037 3.06230 D4 1.06158 -0.00011 0.00005 -0.00260 -0.00256 1.05902 D5 -3.06266 0.00068 0.00023 0.00026 0.00037 -3.06230 D6 -1.09735 -0.00089 -0.00014 -0.00547 -0.00550 -1.10285 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98266 0.00078 0.00018 0.00286 0.00293 -0.97972 D9 0.98266 -0.00078 -0.00018 -0.00286 -0.00293 0.97972 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.17787 0.00112 0.02051 -0.02695 -0.00797 -2.18584 D12 2.17787 -0.00112 -0.02051 0.02695 0.00797 2.18584 D13 -2.15468 0.00041 -0.00061 0.00928 0.00862 -2.14606 D14 1.95063 0.00154 0.01990 -0.01767 0.00065 1.95128 D15 0.02320 -0.00071 -0.02112 0.03622 0.01659 0.03978 D16 2.15468 -0.00041 0.00061 -0.00928 -0.00862 2.14606 D17 -0.02320 0.00071 0.02112 -0.03622 -0.01659 -0.03978 D18 -1.95063 -0.00154 -0.01990 0.01767 -0.00065 -1.95128 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.07191 0.00033 -0.00052 0.00343 0.00316 -1.06875 D21 1.07191 -0.00033 0.00052 -0.00343 -0.00316 1.06875 D22 -0.92309 -0.00274 -0.00498 0.01138 0.00584 -0.91725 D23 1.14660 -0.00240 -0.00550 0.01481 0.00900 1.15560 D24 -2.99277 -0.00307 -0.00446 0.00795 0.00268 -2.99009 D25 0.92309 0.00274 0.00498 -0.01138 -0.00584 0.91725 D26 2.99277 0.00307 0.00446 -0.00795 -0.00268 2.99009 D27 -1.14660 0.00240 0.00550 -0.01481 -0.00900 -1.15560 Item Value Threshold Converged? Maximum Force 0.023463 0.000450 NO RMS Force 0.006513 0.000300 NO Maximum Displacement 0.246802 0.001800 NO RMS Displacement 0.073994 0.001200 NO Predicted change in Energy=-5.428873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146714 0.000000 -0.117773 2 6 0 0.083438 0.000000 1.392931 3 6 0 1.552217 0.000000 1.865989 4 6 0 2.698982 0.000000 0.858990 5 1 0 3.641056 0.000000 1.410176 6 1 0 2.639552 -0.899435 0.254067 7 1 0 2.639552 0.899435 0.254067 8 1 0 1.745926 -0.839366 2.551351 9 1 0 1.745926 0.839366 2.551351 10 1 0 -0.440757 0.866805 1.814588 11 1 0 -0.440757 -0.866805 1.814588 12 1 0 0.283128 0.884268 -0.594160 13 1 0 0.283128 -0.884268 -0.594160 14 1 0 -1.220107 0.000000 -0.329989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528135 0.000000 3 C 2.611834 1.543080 0.000000 4 C 3.008662 2.669488 1.526145 0.000000 5 H 4.084339 3.557660 2.137993 1.091471 0.000000 6 H 2.951360 2.939339 2.142329 1.085563 1.774424 7 H 2.951360 2.939339 2.142329 1.085563 1.774424 8 H 3.377994 2.193248 1.100808 2.115877 2.366079 9 H 3.377994 2.193248 1.100808 2.115877 2.366079 10 H 2.138184 1.097235 2.173922 3.394478 4.192386 11 H 2.138184 1.097235 2.173922 3.394478 4.192386 12 H 1.092537 2.184110 2.906002 2.954644 4.009360 13 H 1.092537 2.184110 2.906002 2.954644 4.009360 14 H 1.094170 2.160482 3.536679 4.095476 5.163243 6 7 8 9 10 6 H 0.000000 7 H 1.798870 0.000000 8 H 2.465702 3.016539 0.000000 9 H 3.016539 2.465702 1.678731 0.000000 10 H 3.878547 3.453200 2.869743 2.307631 0.000000 11 H 3.453200 3.878547 2.307631 2.869743 1.733609 12 H 3.074706 2.504486 3.873620 3.469299 2.515230 13 H 2.504486 3.074706 3.469299 3.873620 3.064691 14 H 4.005879 4.005879 4.219479 4.219479 2.440890 11 12 13 14 11 H 0.000000 12 H 3.064691 0.000000 13 H 2.515230 1.768535 0.000000 14 H 2.440890 1.763925 1.763925 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.4417660 5.0606798 3.9420876 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1621247843 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.28D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.004403 0.000000 -0.000987 Rot= 1.000000 0.000000 0.000886 0.000000 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160837. 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) = -157.284801554 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2038008214D-01 E2= -0.6021961212D-01 alpha-beta T2 = 0.1357206203D+00 E2= -0.4079523227D+00 beta-beta T2 = 0.2038008214D-01 E2= -0.6021961212D-01 ANorm= 0.1084656989D+01 E2 = -0.5283915469D+00 EUMP2 = -0.15781319310116D+03 IDoAtm=11111111111111 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=6142834. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.96D-03 Max=2.94D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.15D-04 Max=2.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.33D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.50D-06 Max=6.30D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.25D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-08 Max=1.90D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.80D-09 Max=2.04D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.51D-10 Max=5.48D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=9.28D-11 Max=6.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514275 0.000000000 -0.000288976 2 6 -0.002755949 0.000000000 -0.000627234 3 6 0.011982970 0.000000000 0.026911436 4 6 -0.013447401 0.000000000 0.005073883 5 1 0.001860386 0.000000000 -0.002097365 6 1 0.004338021 -0.000519595 -0.008195613 7 1 0.004338021 0.000519595 -0.008195613 8 1 -0.006519212 -0.004593680 -0.005392180 9 1 -0.006519212 0.004593680 -0.005392180 10 1 0.002372836 0.000452885 -0.000462423 11 1 0.002372836 -0.000452885 -0.000462423 12 1 0.000645137 0.000294896 -0.000311662 13 1 0.000645137 -0.000294896 -0.000311662 14 1 0.000172156 0.000000000 -0.000247987 ------------------------------------------------------------------- Cartesian Forces: Max 0.026911436 RMS 0.005899655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013410752 RMS 0.003610987 Search for a local minimum. Step number 7 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.83D-03 DEPred=-5.43D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 4.0363D+00 6.8173D-01 Trust test= 8.90D-01 RLast= 2.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01300 0.02934 0.03932 Eigenvalues --- 0.04745 0.05402 0.05655 0.05859 0.06053 Eigenvalues --- 0.08851 0.09612 0.11608 0.12573 0.13091 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.16310 Eigenvalues --- 0.19110 0.22950 0.26356 0.29947 0.33327 Eigenvalues --- 0.33988 0.33988 0.34005 0.34158 0.34300 Eigenvalues --- 0.34300 0.34367 0.34404 0.34825 0.38419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07698265D-03 EMin= 4.22123107D-03 Quartic linear search produced a step of -0.05759. Iteration 1 RMS(Cart)= 0.03898600 RMS(Int)= 0.00130969 Iteration 2 RMS(Cart)= 0.00263372 RMS(Int)= 0.00056737 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00056736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056736 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88776 0.00085 -0.00098 0.00697 0.00599 2.89374 R2 2.06460 0.00063 0.00001 0.00125 0.00127 2.06586 R3 2.06460 0.00063 0.00001 0.00125 0.00127 2.06586 R4 2.06768 -0.00012 -0.00006 0.00053 0.00046 2.06815 R5 2.91600 -0.00294 -0.00370 0.02551 0.02182 2.93781 R6 2.07347 -0.00095 0.00019 -0.00369 -0.00350 2.06998 R7 2.07347 -0.00095 0.00019 -0.00369 -0.00350 2.06998 R8 2.88400 0.00666 0.00671 0.05494 0.06165 2.94565 R9 2.08023 -0.00100 -0.00095 0.00424 0.00330 2.08352 R10 2.08023 -0.00100 -0.00095 0.00424 0.00330 2.08352 R11 2.06258 0.00055 -0.00004 0.00378 0.00374 2.06632 R12 2.05142 0.00476 -0.00112 0.02087 0.01975 2.07116 R13 2.05142 0.00476 -0.00112 0.02087 0.01975 2.07116 A1 1.95175 -0.00017 0.00005 -0.00199 -0.00194 1.94981 A2 1.95175 -0.00017 0.00005 -0.00199 -0.00194 1.94981 A3 1.91717 0.00056 -0.00114 0.00820 0.00706 1.92423 A4 1.88616 -0.00019 0.00017 -0.00272 -0.00256 1.88360 A5 1.87695 -0.00002 0.00046 -0.00078 -0.00033 1.87662 A6 1.87695 -0.00002 0.00046 -0.00078 -0.00033 1.87662 A7 2.03357 -0.00368 -0.00121 0.00423 0.00301 2.03657 A8 1.88384 0.00169 0.00114 -0.00351 -0.00237 1.88146 A9 1.88384 0.00169 0.00114 -0.00351 -0.00237 1.88146 A10 1.91445 0.00012 -0.00016 -0.00821 -0.00837 1.90607 A11 1.91445 0.00012 -0.00016 -0.00821 -0.00837 1.90607 A12 1.82159 0.00053 -0.00069 0.02151 0.02083 1.84242 A13 2.10941 -0.01341 -0.00497 -0.06372 -0.07003 2.03939 A14 1.93731 -0.00043 0.00148 -0.01137 -0.01033 1.92698 A15 1.93731 -0.00043 0.00148 -0.01137 -0.01033 1.92698 A16 1.85312 0.00748 0.00171 0.01683 0.01694 1.87005 A17 1.85312 0.00748 0.00171 0.01683 0.01694 1.87005 A18 1.73433 0.00275 -0.00063 0.08282 0.08175 1.81609 A19 1.89162 0.00143 -0.00344 0.02085 0.01669 1.90832 A20 1.90345 0.00855 -0.00330 0.07335 0.06852 1.97196 A21 1.90345 0.00855 -0.00330 0.07335 0.06852 1.97196 A22 1.90568 -0.00441 0.00283 -0.04159 -0.03942 1.86626 A23 1.90568 -0.00441 0.00283 -0.04159 -0.03942 1.86626 A24 1.95300 -0.00938 0.00347 -0.08115 -0.07977 1.87323 D1 -1.05902 0.00024 -0.00015 0.00317 0.00302 -1.05600 D2 1.10285 -0.00088 -0.00032 -0.00757 -0.00788 1.09497 D3 3.06230 0.00137 0.00002 0.01392 0.01393 3.07623 D4 1.05902 -0.00024 0.00015 -0.00317 -0.00302 1.05600 D5 -3.06230 -0.00137 -0.00002 -0.01392 -0.01393 -3.07623 D6 -1.10285 0.00088 0.00032 0.00757 0.00788 -1.09497 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.97972 -0.00112 -0.00017 -0.01074 -0.01091 -0.99063 D9 0.97972 0.00112 0.00017 0.01074 0.01091 0.99063 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.18584 0.00142 0.00046 0.04356 0.04355 -2.14229 D12 2.18584 -0.00142 -0.00046 -0.04356 -0.04355 2.14229 D13 -2.14606 0.00039 -0.00050 0.00834 0.00784 -2.13822 D14 1.95128 0.00180 -0.00004 0.05190 0.05139 2.00268 D15 0.03978 -0.00103 -0.00096 -0.03522 -0.03571 0.00407 D16 2.14606 -0.00039 0.00050 -0.00834 -0.00784 2.13822 D17 -0.03978 0.00103 0.00096 0.03522 0.03571 -0.00407 D18 -1.95128 -0.00180 0.00004 -0.05190 -0.05139 -2.00268 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06875 0.00039 -0.00018 0.00378 0.00325 -1.06550 D21 1.06875 -0.00039 0.00018 -0.00378 -0.00325 1.06550 D22 -0.91725 -0.00435 -0.00034 -0.05225 -0.05290 -0.97014 D23 1.15560 -0.00396 -0.00052 -0.04847 -0.04965 1.10595 D24 -2.99009 -0.00474 -0.00015 -0.05604 -0.05615 -3.04624 D25 0.91725 0.00435 0.00034 0.05225 0.05290 0.97014 D26 2.99009 0.00474 0.00015 0.05604 0.05615 3.04624 D27 -1.15560 0.00396 0.00052 0.04847 0.04965 -1.10595 Item Value Threshold Converged? Maximum Force 0.013411 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.125481 0.001800 NO RMS Displacement 0.039838 0.001200 NO Predicted change in Energy=-3.254160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121318 0.000000 -0.106716 2 6 0 0.073629 0.000000 1.412127 3 6 0 1.540228 0.000000 1.927824 4 6 0 2.665687 0.000000 0.849351 5 1 0 3.640969 0.000000 1.343774 6 1 0 2.636772 -0.882900 0.200589 7 1 0 2.636772 0.882900 0.200589 8 1 0 1.717515 -0.869144 2.582637 9 1 0 1.717515 0.869144 2.582637 10 1 0 -0.450795 0.872292 1.817037 11 1 0 -0.450795 -0.872292 1.817037 12 1 0 0.323172 0.883988 -0.571578 13 1 0 0.323172 -0.883988 -0.571578 14 1 0 -1.187958 0.000000 -0.351715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531303 0.000000 3 C 2.626802 1.554624 0.000000 4 C 2.946432 2.652448 1.558769 0.000000 5 H 4.032210 3.567994 2.180418 1.093448 0.000000 6 H 2.912217 2.969350 2.228287 1.096011 1.759203 7 H 2.912217 2.969350 2.228287 1.096011 1.759203 8 H 3.371845 2.197241 1.102553 2.158407 2.447420 9 H 3.371845 2.197241 1.102553 2.158407 2.447420 10 H 2.137820 1.095384 2.176543 3.377835 4.210392 11 H 2.137820 1.095384 2.176543 3.377835 4.210392 12 H 1.093207 2.186045 2.917134 2.878863 3.931639 13 H 1.093207 2.186045 2.917134 2.878863 3.931639 14 H 1.094416 2.168581 3.555179 4.036476 5.117931 6 7 8 9 10 6 H 0.000000 7 H 1.765800 0.000000 8 H 2.553306 3.096586 0.000000 9 H 3.096586 2.553306 1.738289 0.000000 10 H 3.902137 3.485124 2.884495 2.299505 0.000000 11 H 3.485124 3.902137 2.299505 2.884495 1.744583 12 H 3.011791 2.439055 3.868687 3.448693 2.510905 13 H 2.439055 3.011791 3.448693 3.868687 3.064152 14 H 3.963977 3.963977 4.219906 4.219906 2.451079 11 12 13 14 11 H 0.000000 12 H 3.064152 0.000000 13 H 2.510905 1.767976 0.000000 14 H 2.451079 1.764451 1.764451 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.8780273 5.1928716 3.9648845 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7021896055 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.005852 0.000000 0.020307 Rot= 1.000000 0.000000 0.000651 0.000000 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160820. 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) = -157.287067694 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0016 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042869819D-01 E2= -0.6008208636D-01 alpha-beta T2 = 0.1365141694D+00 E2= -0.4082945254D+00 beta-beta T2 = 0.2042869819D-01 E2= -0.6008208636D-01 ANorm= 0.1085067540D+01 E2 = -0.5284586981D+00 EUMP2 = -0.15781552639196D+03 IDoAtm=11111111111111 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=6142872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.70D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.02D-05 Max=3.22D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.27D-06 Max=5.67D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-06 Max=1.77D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.55D-08 Max=4.36D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.65D-09 Max=7.45D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.18D-09 Max=1.93D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.18D-10 Max=4.28D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-10 Max=7.31D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.52D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959892 0.000000000 0.000355394 2 6 0.000849866 0.000000000 0.000237786 3 6 0.013161053 0.000000000 -0.004975237 4 6 -0.006706677 0.000000000 0.005078550 5 1 0.000143404 0.000000000 0.001100936 6 1 -0.002412245 0.000740153 0.002357140 7 1 -0.002412245 -0.000740153 0.002357140 8 1 -0.002891930 0.001869377 -0.004239325 9 1 -0.002891930 -0.001869377 -0.004239325 10 1 0.000416156 0.000046411 0.000656694 11 1 0.000416156 -0.000046411 0.000656694 12 1 0.000108871 -0.000092041 -0.000022648 13 1 0.000108871 0.000092041 -0.000022648 14 1 0.000150758 0.000000000 0.000698851 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161053 RMS 0.002927649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015759286 RMS 0.002471097 Search for a local minimum. Step number 8 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.33D-03 DEPred=-3.25D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.0363D+00 7.7478D-01 Trust test= 7.17D-01 RLast= 2.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01415 0.03161 0.04429 Eigenvalues --- 0.04768 0.05190 0.05435 0.05612 0.05635 Eigenvalues --- 0.07003 0.09054 0.11337 0.12304 0.12732 Eigenvalues --- 0.16000 0.16000 0.16002 0.16061 0.16322 Eigenvalues --- 0.20209 0.25979 0.27477 0.30085 0.33681 Eigenvalues --- 0.33988 0.33988 0.34004 0.34252 0.34300 Eigenvalues --- 0.34300 0.34369 0.34511 0.35657 0.41241 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27545481D-03 EMin= 4.22123107D-03 Quartic linear search produced a step of -0.18524. Iteration 1 RMS(Cart)= 0.01591286 RMS(Int)= 0.00019814 Iteration 2 RMS(Cart)= 0.00016615 RMS(Int)= 0.00015307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015307 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89374 -0.00130 -0.00111 -0.00065 -0.00176 2.89199 R2 2.06586 -0.00002 -0.00023 0.00011 -0.00012 2.06574 R3 2.06586 -0.00002 -0.00023 0.00011 -0.00012 2.06574 R4 2.06815 -0.00030 -0.00009 -0.00038 -0.00047 2.06768 R5 2.93781 -0.00463 -0.00404 0.00075 -0.00329 2.93452 R6 2.06998 0.00008 0.00065 -0.00137 -0.00073 2.06925 R7 2.06998 0.00008 0.00065 -0.00137 -0.00073 2.06925 R8 2.94565 -0.01576 -0.01142 -0.06120 -0.07262 2.87303 R9 2.08352 -0.00446 -0.00061 -0.00719 -0.00780 2.07572 R10 2.08352 -0.00446 -0.00061 -0.00719 -0.00780 2.07572 R11 2.06632 0.00063 -0.00069 0.00294 0.00225 2.06857 R12 2.07116 -0.00193 -0.00366 0.00166 -0.00199 2.06917 R13 2.07116 -0.00193 -0.00366 0.00166 -0.00199 2.06917 A1 1.94981 0.00017 0.00036 0.00053 0.00089 1.95070 A2 1.94981 0.00017 0.00036 0.00053 0.00089 1.95070 A3 1.92423 -0.00094 -0.00131 -0.00142 -0.00273 1.92150 A4 1.88360 -0.00012 0.00047 -0.00047 0.00001 1.88361 A5 1.87662 0.00038 0.00006 0.00043 0.00049 1.87711 A6 1.87662 0.00038 0.00006 0.00043 0.00049 1.87711 A7 2.03657 -0.00288 -0.00056 -0.00699 -0.00755 2.02902 A8 1.88146 0.00140 0.00044 0.00461 0.00503 1.88649 A9 1.88146 0.00140 0.00044 0.00461 0.00503 1.88649 A10 1.90607 0.00036 0.00155 -0.00417 -0.00261 1.90346 A11 1.90607 0.00036 0.00155 -0.00417 -0.00261 1.90346 A12 1.84242 -0.00042 -0.00386 0.00780 0.00392 1.84634 A13 2.03939 -0.00100 0.01297 -0.01010 0.00325 2.04263 A14 1.92698 -0.00117 0.00191 -0.02732 -0.02544 1.90154 A15 1.92698 -0.00117 0.00191 -0.02732 -0.02544 1.90154 A16 1.87005 0.00118 -0.00314 0.02574 0.02287 1.89292 A17 1.87005 0.00118 -0.00314 0.02574 0.02287 1.89292 A18 1.81609 0.00134 -0.01514 0.01906 0.00318 1.81927 A19 1.90832 0.00015 -0.00309 0.01441 0.01146 1.91977 A20 1.97196 -0.00320 -0.01269 0.00778 -0.00466 1.96730 A21 1.97196 -0.00320 -0.01269 0.00778 -0.00466 1.96730 A22 1.86626 0.00190 0.00730 -0.00655 0.00089 1.86715 A23 1.86626 0.00190 0.00730 -0.00655 0.00089 1.86715 A24 1.87323 0.00300 0.01478 -0.01873 -0.00363 1.86960 D1 -1.05600 -0.00004 -0.00056 -0.00007 -0.00063 -1.05663 D2 1.09497 -0.00048 0.00146 -0.00685 -0.00541 1.08956 D3 3.07623 0.00040 -0.00258 0.00671 0.00415 3.08037 D4 1.05600 0.00004 0.00056 0.00007 0.00063 1.05663 D5 -3.07623 -0.00040 0.00258 -0.00671 -0.00415 -3.08037 D6 -1.09497 0.00048 -0.00146 0.00685 0.00541 -1.08956 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99063 -0.00044 0.00202 -0.00678 -0.00478 -0.99541 D9 0.99063 0.00044 -0.00202 0.00678 0.00478 0.99541 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14229 0.00014 -0.00807 -0.00424 -0.01206 -2.15435 D12 2.14229 -0.00014 0.00807 0.00424 0.01206 2.15435 D13 -2.13822 -0.00005 -0.00145 0.00237 0.00091 -2.13731 D14 2.00268 0.00009 -0.00952 -0.00187 -0.01115 1.99152 D15 0.00407 -0.00019 0.00662 0.00661 0.01297 0.01704 D16 2.13822 0.00005 0.00145 -0.00237 -0.00091 2.13731 D17 -0.00407 0.00019 -0.00662 -0.00661 -0.01297 -0.01704 D18 -2.00268 -0.00009 0.00952 0.00187 0.01115 -1.99152 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06550 0.00046 -0.00060 0.00649 0.00593 -1.05957 D21 1.06550 -0.00046 0.00060 -0.00649 -0.00593 1.05957 D22 -0.97014 -0.00130 0.00980 -0.02245 -0.01270 -0.98285 D23 1.10595 -0.00084 0.00920 -0.01597 -0.00677 1.09918 D24 -3.04624 -0.00176 0.01040 -0.02894 -0.01863 -3.06487 D25 0.97014 0.00130 -0.00980 0.02245 0.01270 0.98285 D26 3.04624 0.00176 -0.01040 0.02894 0.01863 3.06487 D27 -1.10595 0.00084 -0.00920 0.01597 0.00677 -1.09918 Item Value Threshold Converged? Maximum Force 0.015759 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.054098 0.001800 NO RMS Displacement 0.015887 0.001200 NO Predicted change in Energy=-7.747706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109314 0.000000 -0.106366 2 6 0 0.085590 0.000000 1.411544 3 6 0 1.554419 0.000000 1.915513 4 6 0 2.647540 0.000000 0.858857 5 1 0 3.631589 0.000000 1.338316 6 1 0 2.608145 -0.880871 0.209669 7 1 0 2.608145 0.880871 0.209669 8 1 0 1.706047 -0.866964 2.572717 9 1 0 1.706047 0.866964 2.572717 10 1 0 -0.432909 0.873282 1.820888 11 1 0 -0.432909 -0.873282 1.820888 12 1 0 0.334284 0.883938 -0.572023 13 1 0 0.334284 -0.883938 -0.572023 14 1 0 -1.176390 0.000000 -0.348348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530373 0.000000 3 C 2.618397 1.552882 0.000000 4 C 2.920941 2.620887 1.520340 0.000000 5 H 4.010170 3.546755 2.155873 1.094638 0.000000 6 H 2.874090 2.929799 2.190017 1.094957 1.759891 7 H 2.874090 2.929799 2.190017 1.094957 1.759891 8 H 3.350321 2.173897 1.098424 2.139007 2.446034 9 H 3.350321 2.173897 1.098424 2.139007 2.446034 10 H 2.140477 1.095000 2.172797 3.343245 4.185169 11 H 2.140477 1.095000 2.172797 3.343245 4.185169 12 H 1.093143 2.185803 2.908249 2.860055 3.911900 13 H 1.093143 2.185803 2.908249 2.860055 3.911900 14 H 1.094169 2.165598 3.547165 4.009960 5.095242 6 7 8 9 10 6 H 0.000000 7 H 1.761741 0.000000 8 H 2.529421 3.074525 0.000000 9 H 3.074525 2.529421 1.733928 0.000000 10 H 3.862782 3.441525 2.858117 2.267249 0.000000 11 H 3.441525 3.862782 2.267249 2.858117 1.746563 12 H 2.982622 2.404474 3.851854 3.430949 2.512911 13 H 2.404474 2.982622 3.430949 3.851854 3.066338 14 H 3.925560 3.925560 4.194364 4.194364 2.453766 11 12 13 14 11 H 0.000000 12 H 3.066338 0.000000 13 H 2.512911 1.767875 0.000000 14 H 2.453766 1.764514 1.764514 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0622119 5.2676343 4.0283407 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5237678358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.10D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.005752 0.000000 -0.001050 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160949. 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) = -157.287775880 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039266981D-01 E2= -0.6021281900D-01 alpha-beta T2 = 0.1358222306D+00 E2= -0.4079886028D+00 beta-beta T2 = 0.2039266981D-01 E2= -0.6021281900D-01 ANorm= 0.1084715433D+01 E2 = -0.5284142409D+00 EUMP2 = -0.15781619012059D+03 IDoAtm=11111111111111 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=6143116. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.51D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.98D-05 Max=3.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.91D-06 Max=6.16D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-06 Max=1.68D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-07 Max=2.76D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.14D-08 Max=3.78D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.95D-09 Max=6.51D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-09 Max=1.05D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.03D-10 Max=3.10D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-11 Max=5.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333197 0.000000000 0.000316162 2 6 0.000643754 0.000000000 -0.001573032 3 6 -0.002984280 0.000000000 0.007438992 4 6 0.005420629 0.000000000 -0.005523898 5 1 -0.000247175 0.000000000 0.000396116 6 1 -0.001232734 0.000140339 0.001492863 7 1 -0.001232734 -0.000140339 0.001492863 8 1 -0.000017394 0.000176914 -0.002316527 9 1 -0.000017394 -0.000176914 -0.002316527 10 1 -0.000331686 -0.000040353 0.000229797 11 1 -0.000331686 0.000040353 0.000229797 12 1 -0.000016560 -0.000063710 -0.000019707 13 1 -0.000016560 0.000063710 -0.000019707 14 1 0.000030624 0.000000000 0.000172808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438992 RMS 0.001865475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435789 RMS 0.000762967 Search for a local minimum. Step number 9 out of a maximum of 74 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.64D-04 DEPred=-7.75D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0363D+00 3.0472D-01 Trust test= 8.57D-01 RLast= 1.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01428 0.03178 0.04232 Eigenvalues --- 0.04825 0.05227 0.05427 0.05571 0.05626 Eigenvalues --- 0.07655 0.09209 0.11294 0.12719 0.14772 Eigenvalues --- 0.15999 0.16000 0.16000 0.16066 0.16977 Eigenvalues --- 0.20239 0.26088 0.29068 0.30032 0.33669 Eigenvalues --- 0.33988 0.33988 0.34000 0.34263 0.34300 Eigenvalues --- 0.34300 0.34369 0.34509 0.34890 0.38545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14886665D-04 EMin= 4.22123107D-03 Quartic linear search produced a step of -0.13308. Iteration 1 RMS(Cart)= 0.00544957 RMS(Int)= 0.00005002 Iteration 2 RMS(Cart)= 0.00005228 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002354 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89199 -0.00049 0.00023 -0.00158 -0.00134 2.89064 R2 2.06574 -0.00005 0.00002 -0.00030 -0.00028 2.06546 R3 2.06574 -0.00005 0.00002 -0.00030 -0.00028 2.06546 R4 2.06768 -0.00007 0.00006 -0.00024 -0.00018 2.06750 R5 2.93452 -0.00008 0.00044 -0.00057 -0.00013 2.93439 R6 2.06925 0.00021 0.00010 0.00047 0.00057 2.06982 R7 2.06925 0.00021 0.00010 0.00047 0.00057 2.06982 R8 2.87303 0.00344 0.00966 0.00670 0.01636 2.88939 R9 2.07572 -0.00153 0.00104 -0.00632 -0.00528 2.07044 R10 2.07572 -0.00153 0.00104 -0.00632 -0.00528 2.07044 R11 2.06857 -0.00005 -0.00030 0.00025 -0.00005 2.06852 R12 2.06917 -0.00095 0.00027 -0.00294 -0.00267 2.06649 R13 2.06917 -0.00095 0.00027 -0.00294 -0.00267 2.06649 A1 1.95070 0.00009 -0.00012 0.00104 0.00092 1.95162 A2 1.95070 0.00009 -0.00012 0.00104 0.00092 1.95162 A3 1.92150 -0.00026 0.00036 -0.00247 -0.00211 1.91939 A4 1.88361 -0.00006 0.00000 0.00010 0.00010 1.88371 A5 1.87711 0.00007 -0.00006 0.00014 0.00007 1.87718 A6 1.87711 0.00007 -0.00006 0.00014 0.00007 1.87718 A7 2.02902 -0.00036 0.00100 0.00090 0.00191 2.03093 A8 1.88649 0.00013 -0.00067 0.00102 0.00035 1.88685 A9 1.88649 0.00013 -0.00067 0.00102 0.00035 1.88685 A10 1.90346 0.00017 0.00035 -0.00037 -0.00003 1.90344 A11 1.90346 0.00017 0.00035 -0.00037 -0.00003 1.90344 A12 1.84634 -0.00024 -0.00052 -0.00253 -0.00305 1.84329 A13 2.04263 -0.00098 -0.00043 -0.00648 -0.00697 2.03566 A14 1.90154 0.00042 0.00339 -0.00103 0.00230 1.90384 A15 1.90154 0.00042 0.00339 -0.00103 0.00230 1.90384 A16 1.89292 -0.00021 -0.00304 -0.00416 -0.00720 1.88572 A17 1.89292 -0.00021 -0.00304 -0.00416 -0.00720 1.88572 A18 1.81927 0.00075 -0.00042 0.02014 0.01980 1.83907 A19 1.91977 0.00013 -0.00153 0.00199 0.00046 1.92024 A20 1.96730 -0.00188 0.00062 -0.01160 -0.01102 1.95628 A21 1.96730 -0.00188 0.00062 -0.01160 -0.01102 1.95628 A22 1.86715 0.00101 -0.00012 0.00751 0.00739 1.87454 A23 1.86715 0.00101 -0.00012 0.00751 0.00739 1.87454 A24 1.86960 0.00192 0.00048 0.00816 0.00857 1.87817 D1 -1.05663 -0.00002 0.00008 -0.00080 -0.00072 -1.05734 D2 1.08956 0.00005 0.00072 0.00016 0.00089 1.09045 D3 3.08037 -0.00009 -0.00055 -0.00176 -0.00232 3.07806 D4 1.05663 0.00002 -0.00008 0.00080 0.00072 1.05734 D5 -3.08037 0.00009 0.00055 0.00176 0.00232 -3.07806 D6 -1.08956 -0.00005 -0.00072 -0.00016 -0.00089 -1.09045 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99541 0.00007 0.00064 0.00096 0.00160 -0.99380 D9 0.99541 -0.00007 -0.00064 -0.00096 -0.00160 0.99380 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.15435 0.00066 0.00161 0.01133 0.01293 -2.14142 D12 2.15435 -0.00066 -0.00161 -0.01133 -0.01293 2.14142 D13 -2.13731 -0.00005 -0.00012 -0.00171 -0.00183 -2.13914 D14 1.99152 0.00061 0.00148 0.00962 0.01110 2.00263 D15 0.01704 -0.00071 -0.00173 -0.01303 -0.01476 0.00228 D16 2.13731 0.00005 0.00012 0.00171 0.00183 2.13914 D17 -0.01704 0.00071 0.00173 0.01303 0.01476 -0.00228 D18 -1.99152 -0.00061 -0.00148 -0.00962 -0.01110 -2.00263 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05957 0.00014 -0.00079 0.00329 0.00248 -1.05709 D21 1.05957 -0.00014 0.00079 -0.00329 -0.00248 1.05709 D22 -0.98285 -0.00033 0.00169 -0.00967 -0.00794 -0.99079 D23 1.09918 -0.00019 0.00090 -0.00638 -0.00546 1.09372 D24 -3.06487 -0.00047 0.00248 -0.01296 -0.01042 -3.07529 D25 0.98285 0.00033 -0.00169 0.00967 0.00794 0.99079 D26 3.06487 0.00047 -0.00248 0.01296 0.01042 3.07529 D27 -1.09918 0.00019 -0.00090 0.00638 0.00546 -1.09372 Item Value Threshold Converged? Maximum Force 0.003436 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.020465 0.001800 NO RMS Displacement 0.005474 0.001200 NO Predicted change in Energy=-1.262529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104744 0.000000 -0.105825 2 6 0 0.086244 0.000000 1.411868 3 6 0 1.552761 0.000000 1.922311 4 6 0 2.649396 0.000000 0.856841 5 1 0 3.634860 0.000000 1.333322 6 1 0 2.597315 -0.882507 0.213177 7 1 0 2.597315 0.882507 0.213177 8 1 0 1.707191 -0.871376 2.568266 9 1 0 1.707191 0.871376 2.568266 10 1 0 -0.434707 0.872514 1.820544 11 1 0 -0.434707 -0.872514 1.820544 12 1 0 0.339039 0.883848 -0.571124 13 1 0 0.339039 -0.883848 -0.571124 14 1 0 -1.171627 0.000000 -0.348228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529662 0.000000 3 C 2.619286 1.552812 0.000000 4 C 2.917535 2.622557 1.528998 0.000000 5 H 4.006967 3.549485 2.163803 1.094612 0.000000 6 H 2.860368 2.919102 2.188846 1.093541 1.763531 7 H 2.860368 2.919102 2.188846 1.093541 1.763531 8 H 3.345619 2.173482 1.095629 2.139164 2.449548 9 H 3.345619 2.173482 1.095629 2.139164 2.449548 10 H 2.140339 1.095301 2.172939 3.346893 4.190470 11 H 2.140339 1.095301 2.172939 3.346893 4.190470 12 H 1.092993 2.185715 2.910589 2.856225 3.907754 13 H 1.092993 2.185715 2.910589 2.856225 3.907754 14 H 1.094075 2.163371 3.546496 4.006545 5.092144 6 7 8 9 10 6 H 0.000000 7 H 1.765013 0.000000 8 H 2.517715 3.068366 0.000000 9 H 3.068366 2.517715 1.742752 0.000000 10 H 3.854462 3.431747 2.861462 2.268660 0.000000 11 H 3.431747 3.854462 2.268660 2.861462 1.745027 12 H 2.972365 2.390595 3.848172 3.424583 2.513740 13 H 2.390595 2.972365 3.424583 3.848172 3.066523 14 H 3.911384 3.911384 4.189609 4.189609 2.451102 11 12 13 14 11 H 0.000000 12 H 3.066523 0.000000 13 H 2.513740 1.767697 0.000000 14 H 2.451102 1.764365 1.764365 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0199242 5.2774470 4.0305090 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5066861966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.10D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.002164 0.000000 0.000865 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160949. 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) = -157.287982960 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039339171D-01 E2= -0.6019798905D-01 alpha-beta T2 = 0.1358180474D+00 E2= -0.4079531134D+00 beta-beta T2 = 0.2039339171D-01 E2= -0.6019798905D-01 ANorm= 0.1084714170D+01 E2 = -0.5283490915D+00 EUMP2 = -0.15781633205183D+03 IDoAtm=11111111111111 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=6143116. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.99D-05 Max=3.14D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.88D-06 Max=6.33D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.82D-07 Max=2.58D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.02D-08 Max=3.96D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.57D-09 Max=6.08D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.37D-10 Max=9.95D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-10 Max=1.33D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.15D-11 Max=3.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020401 0.000000000 0.000142550 2 6 0.000374695 0.000000000 -0.000496744 3 6 0.000223319 0.000000000 0.000630613 4 6 0.000813044 0.000000000 -0.001232805 5 1 -0.000390802 0.000000000 0.000122480 6 1 -0.000305498 -0.000053538 0.000506241 7 1 -0.000305498 0.000053538 0.000506241 8 1 -0.000057203 -0.000053455 -0.000130293 9 1 -0.000057203 0.000053455 -0.000130293 10 1 -0.000144222 -0.000017126 0.000076168 11 1 -0.000144222 0.000017126 0.000076168 12 1 -0.000003012 0.000004125 -0.000035831 13 1 -0.000003012 -0.000004125 -0.000035831 14 1 -0.000020787 0.000000000 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232805 RMS 0.000309070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640284 RMS 0.000175922 Search for a local minimum. Step number 10 out of a maximum of 74 on scan point 1 out of 19 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 6 7 8 9 10 DE= -1.42D-04 DEPred=-1.26D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 4.0363D+00 1.5869D-01 Trust test= 1.12D+00 RLast= 5.29D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.00422 0.01439 0.03206 0.04290 Eigenvalues --- 0.04834 0.05366 0.05420 0.05610 0.05637 Eigenvalues --- 0.07600 0.09243 0.11266 0.12686 0.13120 Eigenvalues --- 0.15985 0.16000 0.16000 0.16079 0.16420 Eigenvalues --- 0.20403 0.25823 0.29717 0.29995 0.33777 Eigenvalues --- 0.33988 0.33988 0.33999 0.34181 0.34300 Eigenvalues --- 0.34300 0.34370 0.34470 0.35172 0.39441 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.34199274D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16337 -0.16337 Iteration 1 RMS(Cart)= 0.00215926 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89064 -0.00007 -0.00022 0.00000 -0.00022 2.89042 R2 2.06546 0.00002 -0.00005 0.00005 0.00000 2.06546 R3 2.06546 0.00002 -0.00005 0.00005 0.00000 2.06546 R4 2.06750 0.00002 -0.00003 0.00011 0.00008 2.06758 R5 2.93439 0.00001 -0.00002 0.00050 0.00047 2.93486 R6 2.06982 0.00008 0.00009 0.00022 0.00032 2.07014 R7 2.06982 0.00008 0.00009 0.00022 0.00032 2.07014 R8 2.88939 -0.00007 0.00267 -0.00180 0.00087 2.89026 R9 2.07044 -0.00004 -0.00086 0.00055 -0.00031 2.07012 R10 2.07044 -0.00004 -0.00086 0.00055 -0.00031 2.07012 R11 2.06852 -0.00030 -0.00001 -0.00105 -0.00106 2.06746 R12 2.06649 -0.00024 -0.00044 -0.00057 -0.00100 2.06549 R13 2.06649 -0.00024 -0.00044 -0.00057 -0.00100 2.06549 A1 1.95162 0.00004 0.00015 0.00030 0.00045 1.95207 A2 1.95162 0.00004 0.00015 0.00030 0.00045 1.95207 A3 1.91939 -0.00003 -0.00034 0.00002 -0.00033 1.91907 A4 1.88371 -0.00003 0.00002 -0.00011 -0.00009 1.88362 A5 1.87718 -0.00001 0.00001 -0.00028 -0.00027 1.87691 A6 1.87718 -0.00001 0.00001 -0.00028 -0.00027 1.87691 A7 2.03093 0.00003 0.00031 0.00129 0.00160 2.03253 A8 1.88685 -0.00001 0.00006 -0.00039 -0.00033 1.88652 A9 1.88685 -0.00001 0.00006 -0.00039 -0.00033 1.88652 A10 1.90344 0.00003 0.00000 0.00039 0.00039 1.90382 A11 1.90344 0.00003 0.00000 0.00039 0.00039 1.90382 A12 1.84329 -0.00007 -0.00050 -0.00160 -0.00210 1.84119 A13 2.03566 -0.00053 -0.00114 -0.00229 -0.00344 2.03222 A14 1.90384 0.00012 0.00038 -0.00060 -0.00023 1.90361 A15 1.90384 0.00012 0.00038 -0.00060 -0.00023 1.90361 A16 1.88572 0.00016 -0.00118 0.00226 0.00108 1.88681 A17 1.88572 0.00016 -0.00118 0.00226 0.00108 1.88681 A18 1.83907 0.00000 0.00323 -0.00091 0.00232 1.84139 A19 1.92024 -0.00020 0.00008 -0.00202 -0.00195 1.91829 A20 1.95628 -0.00054 -0.00180 -0.00222 -0.00403 1.95224 A21 1.95628 -0.00054 -0.00180 -0.00222 -0.00403 1.95224 A22 1.87454 0.00036 0.00121 0.00132 0.00253 1.87707 A23 1.87454 0.00036 0.00121 0.00132 0.00253 1.87707 A24 1.87817 0.00064 0.00140 0.00420 0.00559 1.88375 D1 -1.05734 -0.00001 -0.00012 -0.00015 -0.00027 -1.05761 D2 1.09045 0.00004 0.00014 0.00098 0.00112 1.09157 D3 3.07806 -0.00005 -0.00038 -0.00127 -0.00165 3.07640 D4 1.05734 0.00001 0.00012 0.00015 0.00027 1.05761 D5 -3.07806 0.00005 0.00038 0.00127 0.00165 -3.07640 D6 -1.09045 -0.00004 -0.00014 -0.00098 -0.00112 -1.09157 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99380 0.00005 0.00026 0.00113 0.00139 -0.99242 D9 0.99380 -0.00005 -0.00026 -0.00113 -0.00139 0.99242 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14142 0.00007 0.00211 -0.00086 0.00125 -2.14017 D12 2.14142 -0.00007 -0.00211 0.00086 -0.00125 2.14017 D13 -2.13914 -0.00003 -0.00030 -0.00074 -0.00104 -2.14017 D14 2.00263 0.00004 0.00181 -0.00160 0.00022 2.00284 D15 0.00228 -0.00009 -0.00241 0.00012 -0.00229 -0.00001 D16 2.13914 0.00003 0.00030 0.00074 0.00104 2.14017 D17 -0.00228 0.00009 0.00241 -0.00012 0.00229 0.00001 D18 -2.00263 -0.00004 -0.00181 0.00160 -0.00022 -2.00284 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05709 -0.00003 0.00041 -0.00113 -0.00073 -1.05782 D21 1.05709 0.00003 -0.00041 0.00113 0.00073 1.05782 D22 -0.99079 -0.00008 -0.00130 -0.00060 -0.00189 -0.99268 D23 1.09372 -0.00011 -0.00089 -0.00172 -0.00262 1.09110 D24 -3.07529 -0.00005 -0.00170 0.00053 -0.00116 -3.07646 D25 0.99079 0.00008 0.00130 0.00060 0.00189 0.99268 D26 3.07529 0.00005 0.00170 -0.00053 0.00116 3.07646 D27 -1.09372 0.00011 0.00089 0.00172 0.00262 -1.09110 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.009078 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-7.734264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103202 0.000000 -0.106253 2 6 0 0.088147 0.000000 1.411275 3 6 0 1.554210 0.000000 1.923786 4 6 0 2.648952 0.000000 0.855709 5 1 0 3.633976 0.000000 1.331812 6 1 0 2.592511 -0.883877 0.215204 7 1 0 2.592511 0.883877 0.215204 8 1 0 1.707863 -0.872013 2.568783 9 1 0 1.707863 0.872013 2.568783 10 1 0 -0.434086 0.871953 1.819961 11 1 0 -0.434086 -0.871953 1.819961 12 1 0 0.340085 0.883820 -0.572080 13 1 0 0.340085 -0.883820 -0.572080 14 1 0 -1.170264 0.000000 -0.348053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529544 0.000000 3 C 2.620700 1.553063 0.000000 4 C 2.915428 2.620377 1.529460 0.000000 5 H 4.004314 3.546719 2.162374 1.094051 0.000000 6 H 2.855073 2.912673 2.185992 1.093010 1.764285 7 H 2.855073 2.912673 2.185992 1.093010 1.764285 8 H 3.346070 2.173410 1.095463 2.140252 2.449575 9 H 3.346070 2.173410 1.095463 2.140252 2.449575 10 H 2.140114 1.095470 2.173569 3.345924 4.189001 11 H 2.140114 1.095470 2.173569 3.345924 4.189001 12 H 1.092994 2.185934 2.912830 2.854923 3.905849 13 H 1.092994 2.185934 2.912830 2.854923 3.905849 14 H 1.094116 2.163061 3.547395 4.004430 5.089467 6 7 8 9 10 6 H 0.000000 7 H 1.767754 0.000000 8 H 2.514374 3.066772 0.000000 9 H 3.066772 2.514374 1.744026 0.000000 10 H 3.849478 3.425738 2.861835 2.269071 0.000000 11 H 3.425738 3.849478 2.269071 2.861835 1.743905 12 H 2.969510 2.386051 3.849518 3.425781 2.514228 13 H 2.386051 2.969510 3.425781 3.849518 3.066584 14 H 3.906018 3.906018 4.189506 4.189506 2.450009 11 12 13 14 11 H 0.000000 12 H 3.066584 0.000000 13 H 2.514228 1.767640 0.000000 14 H 2.450009 1.764223 1.764223 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0149702 5.2828423 4.0334219 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5281607652 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.10D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.001176 0.000000 -0.000122 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6160949. 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) = -157.287990054 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039381139D-01 E2= -0.6020033360D-01 alpha-beta T2 = 0.1358075924D+00 E2= -0.4079486263D+00 beta-beta T2 = 0.2039381139D-01 E2= -0.6020033360D-01 ANorm= 0.1084709738D+01 E2 = -0.5283492935D+00 EUMP2 = -0.15781633934759D+03 IDoAtm=11111111111111 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=6143116. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.96D-03 Max=3.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.99D-05 Max=3.14D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.90D-06 Max=6.31D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-07 Max=2.56D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.99D-08 Max=3.98D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.49D-09 Max=6.09D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-10 Max=1.27D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.80D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031306 0.000000000 0.000037350 2 6 -0.000036743 0.000000000 -0.000004173 3 6 -0.000132891 0.000000000 -0.000064778 4 6 -0.000003435 0.000000000 0.000074384 5 1 0.000062715 0.000000000 -0.000027538 6 1 0.000008602 0.000008133 -0.000007701 7 1 0.000008602 -0.000008133 -0.000007701 8 1 0.000028344 -0.000013794 0.000004212 9 1 0.000028344 0.000013794 0.000004212 10 1 -0.000001113 0.000021601 0.000007288 11 1 -0.000001113 -0.000021601 0.000007288 12 1 0.000003228 0.000006437 -0.000025135 13 1 0.000003228 -0.000006437 -0.000025135 14 1 0.000000928 0.000000000 0.000027428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132891 RMS 0.000031403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072108 RMS 0.000020913 Search for a local minimum. Step number 11 out of a maximum of 74 on scan point 1 out of 19 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 6 7 8 9 10 11 DE= -7.30D-06 DEPred=-7.73D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 4.0363D+00 3.8558D-02 Trust test= 9.43D-01 RLast= 1.29D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.00422 0.01441 0.03211 0.04306 Eigenvalues --- 0.04843 0.05409 0.05431 0.05638 0.05642 Eigenvalues --- 0.07700 0.09259 0.11259 0.12680 0.13163 Eigenvalues --- 0.15990 0.16000 0.16000 0.16106 0.16310 Eigenvalues --- 0.20886 0.25990 0.29511 0.29980 0.33725 Eigenvalues --- 0.33988 0.33988 0.34020 0.34183 0.34300 Eigenvalues --- 0.34300 0.34370 0.34585 0.35259 0.39174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.49779400D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91542 0.09874 -0.01415 Iteration 1 RMS(Cart)= 0.00017254 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89042 -0.00002 0.00000 -0.00006 -0.00006 2.89036 R2 2.06546 0.00002 0.00000 0.00005 0.00005 2.06551 R3 2.06546 0.00002 0.00000 0.00005 0.00005 2.06551 R4 2.06758 -0.00001 -0.00001 -0.00001 -0.00002 2.06756 R5 2.93486 -0.00001 -0.00004 -0.00006 -0.00011 2.93476 R6 2.07014 0.00002 -0.00002 0.00007 0.00005 2.07019 R7 2.07014 0.00002 -0.00002 0.00007 0.00005 2.07019 R8 2.89026 0.00003 0.00016 -0.00006 0.00010 2.89036 R9 2.07012 0.00002 -0.00005 0.00010 0.00005 2.07018 R10 2.07012 0.00002 -0.00005 0.00010 0.00005 2.07018 R11 2.06746 0.00004 0.00009 0.00002 0.00011 2.06757 R12 2.06549 0.00000 0.00005 -0.00004 0.00001 2.06550 R13 2.06549 0.00000 0.00005 -0.00004 0.00001 2.06550 A1 1.95207 0.00003 -0.00003 0.00021 0.00019 1.95226 A2 1.95207 0.00003 -0.00003 0.00021 0.00019 1.95226 A3 1.91907 -0.00005 0.00000 -0.00031 -0.00032 1.91875 A4 1.88362 -0.00002 0.00001 -0.00007 -0.00006 1.88355 A5 1.87691 0.00001 0.00002 -0.00003 0.00000 1.87691 A6 1.87691 0.00001 0.00002 -0.00003 0.00000 1.87691 A7 2.03253 0.00000 -0.00011 0.00000 -0.00011 2.03242 A8 1.88652 0.00000 0.00003 0.00002 0.00006 1.88657 A9 1.88652 0.00000 0.00003 0.00002 0.00006 1.88657 A10 1.90382 0.00000 -0.00003 -0.00002 -0.00005 1.90377 A11 1.90382 0.00000 -0.00003 -0.00002 -0.00005 1.90377 A12 1.84119 0.00000 0.00013 -0.00001 0.00012 1.84131 A13 2.03222 0.00007 0.00019 0.00012 0.00031 2.03253 A14 1.90361 0.00000 0.00005 0.00007 0.00012 1.90374 A15 1.90361 0.00000 0.00005 0.00007 0.00012 1.90374 A16 1.88681 -0.00004 -0.00019 -0.00008 -0.00027 1.88653 A17 1.88681 -0.00004 -0.00019 -0.00008 -0.00027 1.88653 A18 1.84139 0.00001 0.00008 -0.00013 -0.00005 1.84134 A19 1.91829 0.00007 0.00017 0.00026 0.00043 1.91873 A20 1.95224 0.00000 0.00019 -0.00016 0.00003 1.95227 A21 1.95224 0.00000 0.00019 -0.00016 0.00003 1.95227 A22 1.87707 -0.00003 -0.00011 -0.00004 -0.00015 1.87692 A23 1.87707 -0.00003 -0.00011 -0.00004 -0.00015 1.87692 A24 1.88375 -0.00001 -0.00035 0.00013 -0.00022 1.88353 D1 -1.05761 -0.00001 0.00001 -0.00010 -0.00009 -1.05770 D2 1.09157 -0.00001 -0.00008 -0.00011 -0.00019 1.09138 D3 3.07640 0.00000 0.00011 -0.00010 0.00001 3.07641 D4 1.05761 0.00001 -0.00001 0.00010 0.00009 1.05770 D5 -3.07640 0.00000 -0.00011 0.00010 -0.00001 -3.07641 D6 -1.09157 0.00001 0.00008 0.00011 0.00019 -1.09138 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99242 0.00000 -0.00009 -0.00001 -0.00010 -0.99252 D9 0.99242 0.00000 0.00009 0.00001 0.00010 0.99252 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14017 0.00000 0.00008 -0.00004 0.00004 -2.14013 D12 2.14017 0.00000 -0.00008 0.00004 -0.00004 2.14013 D13 -2.14017 0.00000 0.00006 -0.00002 0.00005 -2.14013 D14 2.00284 0.00000 0.00014 -0.00005 0.00009 2.00293 D15 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 D16 2.14017 0.00000 -0.00006 0.00002 -0.00005 2.14013 D17 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 D18 -2.00284 0.00000 -0.00014 0.00005 -0.00009 -2.00293 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05782 0.00001 0.00010 0.00003 0.00012 -1.05769 D21 1.05782 -0.00001 -0.00010 -0.00003 -0.00012 1.05769 D22 -0.99268 0.00001 0.00005 0.00012 0.00016 -0.99252 D23 1.09110 0.00002 0.00014 0.00014 0.00029 1.09138 D24 -3.07646 0.00001 -0.00005 0.00009 0.00004 -3.07642 D25 0.99268 -0.00001 -0.00005 -0.00012 -0.00016 0.99252 D26 3.07646 -0.00001 0.00005 -0.00009 -0.00004 3.07642 D27 -1.09110 -0.00002 -0.00014 -0.00014 -0.00029 -1.09138 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.058207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,12) 1.093 -DE/DX = 0.0 ! ! R3 R(1,13) 1.093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5531 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.093 -DE/DX = 0.0 ! ! R13 R(4,7) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.8457 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8457 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9544 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9232 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.539 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4554 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.0893 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.0893 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0809 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0809 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.4925 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4376 -DE/DX = 0.0001 ! ! A14 A(2,3,8) 109.069 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.069 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.106 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.106 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.5039 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.91 -DE/DX = 0.0001 ! ! A20 A(3,4,6) 111.8554 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8554 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.548 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.548 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.931 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.5964 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 62.5423 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 176.2649 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 60.5964 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -176.2649 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) -62.5423 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -56.8613 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 56.8613 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -122.6226 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.6226 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -122.6229 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 114.7545 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -0.0004 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 122.6229 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -114.7545 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.6083 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.6083 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.8763 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.5153 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -176.268 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 56.8763 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 176.268 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.5153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02300139 RMS(Int)= 0.01770278 Iteration 2 RMS(Cart)= 0.00034720 RMS(Int)= 0.01770121 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.01770121 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01770121 Iteration 1 RMS(Cart)= 0.01514350 RMS(Int)= 0.01165460 Iteration 2 RMS(Cart)= 0.00997400 RMS(Int)= 0.01289855 Iteration 3 RMS(Cart)= 0.00656910 RMS(Int)= 0.01482700 Iteration 4 RMS(Cart)= 0.00432690 RMS(Int)= 0.01641706 Iteration 5 RMS(Cart)= 0.00285028 RMS(Int)= 0.01756472 Iteration 6 RMS(Cart)= 0.00187773 RMS(Int)= 0.01835576 Iteration 7 RMS(Cart)= 0.00123710 RMS(Int)= 0.01889009 Iteration 8 RMS(Cart)= 0.00081506 RMS(Int)= 0.01924735 Iteration 9 RMS(Cart)= 0.00053702 RMS(Int)= 0.01948488 Iteration 10 RMS(Cart)= 0.00035384 RMS(Int)= 0.01964227 Iteration 11 RMS(Cart)= 0.00023314 RMS(Int)= 0.01974635 Iteration 12 RMS(Cart)= 0.00015362 RMS(Int)= 0.01981509 Iteration 13 RMS(Cart)= 0.00010122 RMS(Int)= 0.01986045 Iteration 14 RMS(Cart)= 0.00006669 RMS(Int)= 0.01989037 Iteration 15 RMS(Cart)= 0.00004394 RMS(Int)= 0.01991009 Iteration 16 RMS(Cart)= 0.00002896 RMS(Int)= 0.01992310 Iteration 17 RMS(Cart)= 0.00001908 RMS(Int)= 0.01993167 Iteration 18 RMS(Cart)= 0.00001257 RMS(Int)= 0.01993732 Iteration 19 RMS(Cart)= 0.00000828 RMS(Int)= 0.01994104 Iteration 20 RMS(Cart)= 0.00000546 RMS(Int)= 0.01994349 Iteration 21 RMS(Cart)= 0.00000360 RMS(Int)= 0.01994511 Iteration 22 RMS(Cart)= 0.00000237 RMS(Int)= 0.01994617 Iteration 23 RMS(Cart)= 0.00000156 RMS(Int)= 0.01994687 Iteration 24 RMS(Cart)= 0.00000103 RMS(Int)= 0.01994734 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.01994764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105367 -0.041154 -0.105667 2 6 0 0.089771 0.041706 1.409285 3 6 0 1.553876 -0.041703 1.921041 4 6 0 2.650394 0.041154 0.857648 5 1 0 3.634899 0.007437 1.333874 6 1 0 2.596961 -0.792214 0.152008 7 1 0 2.592930 0.970825 0.285203 8 1 0 1.660199 -0.932072 2.550559 9 1 0 1.753560 0.810170 2.580420 10 1 0 -0.385603 0.932068 1.835485 11 1 0 -0.477232 -0.810165 1.800668 12 1 0 0.376069 0.792228 -0.624312 13 1 0 0.296244 -0.970835 -0.517612 14 1 0 -1.172134 -0.007446 -0.346586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529714 0.000000 3 C 2.619281 1.553208 0.000000 4 C 2.920440 2.619369 1.529712 0.000000 5 H 4.008021 3.546096 2.162830 1.094157 0.000000 6 H 2.816570 2.926119 2.186497 1.093292 1.764530 7 H 2.908211 2.897003 2.186506 1.093290 1.764519 8 H 3.311570 2.171864 1.095607 2.189430 2.502487 9 H 3.375711 2.174923 1.095602 2.088932 2.395348 10 H 2.189466 1.095614 2.171895 3.311671 4.155838 11 H 2.088965 1.095608 2.174954 3.375807 4.218529 12 H 1.093298 2.186496 2.926002 2.816535 3.882057 13 H 1.093296 2.186505 2.896886 2.908175 3.941020 14 H 1.094152 2.162847 3.546045 4.008024 5.092321 6 7 8 9 10 6 H 0.000000 7 H 1.768068 0.000000 8 H 2.578785 3.102070 0.000000 9 H 3.029216 2.449157 1.744997 0.000000 10 H 3.834440 3.358054 2.858610 2.268437 0.000000 11 H 3.488419 3.859333 2.268438 2.865298 1.744988 12 H 2.836458 2.402829 3.834320 3.488282 2.578817 13 H 2.402831 3.112768 3.357908 3.859216 3.102099 14 H 3.882079 3.941050 4.155779 4.218477 2.502549 11 12 13 14 11 H 0.000000 12 H 3.029243 0.000000 13 H 2.449184 1.768092 0.000000 14 H 2.395401 1.764523 1.764512 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0353886 5.2694393 4.0338423 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5112067343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.16D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000228 -0.011053 -0.000658 Rot= 0.999998 0.000728 0.000013 -0.002084 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160923. 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) = -157.286361474 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040813413D-01 E2= -0.6022496696D-01 alpha-beta T2 = 0.1359110989D+00 E2= -0.4080860226D+00 beta-beta T2 = 0.2040813413D-01 E2= -0.6022496696D-01 ANorm= 0.1084770652D+01 E2 = -0.5285359566D+00 EUMP2 = -0.15781489743095D+03 IDoAtm=11111111111111 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=6143078. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.81D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.02D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.09D-06 Max=6.41D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-06 Max=1.68D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.26D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.97D-08 Max=4.52D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.76D-09 Max=5.95D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-09 Max=7.16D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.48D-10 Max=1.22D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-11 Max=1.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506797 0.008105709 -0.000793862 2 6 -0.000045360 -0.010269085 0.000425691 3 6 -0.000233379 0.010268436 0.000376034 4 6 0.000092805 -0.008105034 -0.000940332 5 1 0.000003010 -0.000033826 -0.000068394 6 1 0.000897192 0.000374262 -0.000795726 7 1 -0.000992978 0.000021414 0.000939772 8 1 0.004309700 -0.001046931 -0.003853210 9 1 -0.004430700 -0.001117040 0.004228798 10 1 -0.000965461 0.001045988 -0.005703129 11 1 0.000836956 0.001117629 0.006064485 12 1 -0.000206239 -0.000378927 -0.001179531 13 1 0.000191380 -0.000016572 0.001355164 14 1 0.000036277 0.000033978 -0.000055759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010269085 RMS 0.003443130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005660624 RMS 0.002077090 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00422 0.01441 0.03181 0.04323 Eigenvalues --- 0.04862 0.05407 0.05430 0.05640 0.05640 Eigenvalues --- 0.07694 0.09218 0.11276 0.12673 0.13174 Eigenvalues --- 0.15991 0.16000 0.16000 0.16106 0.16311 Eigenvalues --- 0.20874 0.25970 0.29510 0.29980 0.33725 Eigenvalues --- 0.33988 0.33988 0.34020 0.34182 0.34300 Eigenvalues --- 0.34300 0.34370 0.34585 0.35259 0.39141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19648793D-03 EMin= 4.22123107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03945287 RMS(Int)= 0.00129392 Iteration 2 RMS(Cart)= 0.00136339 RMS(Int)= 0.00038290 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00038290 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000654 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000724 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000775 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89074 0.00018 0.00000 0.00073 0.00073 2.89147 R2 2.06603 0.00018 0.00000 0.00045 0.00045 2.06649 R3 2.06603 -0.00043 0.00000 -0.00130 -0.00130 2.06473 R4 2.06765 -0.00002 0.00000 -0.00002 -0.00002 2.06762 R5 2.93514 -0.00039 0.00000 0.00027 0.00027 2.93541 R6 2.07041 -0.00095 0.00000 -0.00271 -0.00271 2.06770 R7 2.07040 0.00086 0.00000 0.00258 0.00258 2.07298 R8 2.89074 0.00018 0.00000 0.00091 0.00091 2.89165 R9 2.07040 -0.00094 0.00000 -0.00233 -0.00233 2.06807 R10 2.07039 0.00087 0.00000 0.00296 0.00296 2.07334 R11 2.06766 -0.00003 0.00000 -0.00010 -0.00010 2.06755 R12 2.06602 0.00018 0.00000 0.00034 0.00034 2.06637 R13 2.06602 -0.00042 0.00000 -0.00141 -0.00141 2.06461 A1 1.95233 0.00220 0.00000 0.01548 0.01549 1.96782 A2 1.95234 -0.00232 0.00000 -0.01625 -0.01623 1.93611 A3 1.91853 0.00012 0.00000 0.00101 0.00095 1.91948 A4 1.88356 0.00001 0.00000 -0.00027 -0.00021 1.88335 A5 1.87695 -0.00070 0.00000 -0.00036 -0.00043 1.87652 A6 1.87693 0.00069 0.00000 0.00040 0.00036 1.87729 A7 2.03045 -0.00035 0.00000 -0.00052 -0.00120 2.02926 A8 1.95403 -0.00532 0.00000 -0.05633 -0.05614 1.89789 A9 1.81898 0.00556 0.00000 0.05945 0.05968 1.87867 A10 1.90125 0.00355 0.00000 0.00776 0.00687 1.90812 A11 1.90538 -0.00313 0.00000 -0.00631 -0.00704 1.89834 A12 1.84249 -0.00033 0.00000 -0.00102 -0.00006 1.84243 A13 2.03056 -0.00038 0.00000 0.00022 -0.00045 2.03012 A14 1.90121 0.00356 0.00000 0.00821 0.00736 1.90857 A15 1.90535 -0.00312 0.00000 -0.00583 -0.00660 1.89875 A16 1.95399 -0.00531 0.00000 -0.05633 -0.05611 1.89788 A17 1.81895 0.00556 0.00000 0.05934 0.05955 1.87850 A18 1.84252 -0.00034 0.00000 -0.00287 -0.00191 1.84060 A19 1.91850 0.00012 0.00000 0.00097 0.00091 1.91941 A20 1.95234 0.00220 0.00000 0.01495 0.01495 1.96729 A21 1.95235 -0.00232 0.00000 -0.01678 -0.01677 1.93559 A22 1.87696 -0.00070 0.00000 -0.00022 -0.00028 1.87668 A23 1.87695 0.00069 0.00000 0.00055 0.00050 1.87744 A24 1.88353 0.00001 0.00000 0.00061 0.00067 1.88421 D1 -1.09222 0.00026 0.00000 0.03414 0.03411 -1.05810 D2 1.10956 0.00014 0.00000 -0.00650 -0.00588 1.10368 D3 3.09260 0.00040 0.00000 -0.00045 -0.00093 3.09166 D4 1.02329 0.00019 0.00000 0.03324 0.03315 1.05644 D5 -3.05811 0.00007 0.00000 -0.00739 -0.00685 -3.06496 D6 -1.07508 0.00033 0.00000 -0.00135 -0.00190 -1.07697 D7 3.10712 -0.00035 0.00000 0.02399 0.02392 3.13105 D8 -0.97428 -0.00048 0.00000 -0.01665 -0.01608 -0.99036 D9 1.00876 -0.00021 0.00000 -0.01060 -0.01113 0.99763 D10 0.17453 -0.00566 0.00000 0.00000 0.00000 0.17453 D11 -2.05346 -0.00118 0.00000 0.07036 0.07049 -1.98297 D12 2.22590 -0.00103 0.00000 0.07247 0.07237 2.29827 D13 -2.05346 -0.00118 0.00000 0.07137 0.07149 -1.98197 D14 2.00173 0.00329 0.00000 0.14173 0.14198 2.14371 D15 -0.00209 0.00345 0.00000 0.14384 0.14386 0.14177 D16 2.22590 -0.00103 0.00000 0.07177 0.07167 2.29756 D17 -0.00209 0.00345 0.00000 0.14213 0.14216 0.14006 D18 -2.00591 0.00360 0.00000 0.14424 0.14403 -1.86188 D19 3.10712 -0.00035 0.00000 0.02389 0.02385 3.13097 D20 -1.09222 0.00026 0.00000 0.03385 0.03385 -1.05837 D21 1.02328 0.00019 0.00000 0.03333 0.03326 1.05654 D22 -0.97428 -0.00048 0.00000 -0.01549 -0.01492 -0.98920 D23 1.10957 0.00014 0.00000 -0.00552 -0.00492 1.10465 D24 -3.05812 0.00007 0.00000 -0.00604 -0.00551 -3.06362 D25 1.00876 -0.00021 0.00000 -0.01167 -0.01220 0.99656 D26 3.09261 0.00040 0.00000 -0.00170 -0.00220 3.09041 D27 -1.07508 0.00033 0.00000 -0.00222 -0.00278 -1.07786 Item Value Threshold Converged? Maximum Force 0.003489 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.122815 0.001800 NO RMS Displacement 0.039462 0.001200 NO Predicted change in Energy=-1.793948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104217 -0.050260 -0.105539 2 6 0 0.089008 0.036930 1.409805 3 6 0 1.553825 -0.036921 1.921428 4 6 0 2.649470 0.050293 0.856789 5 1 0 3.634853 -0.001056 1.329487 6 1 0 2.592670 -0.760216 0.124989 7 1 0 2.592355 0.997548 0.315400 8 1 0 1.692084 -0.959575 2.493486 9 1 0 1.719865 0.778308 2.636695 10 1 0 -0.374549 0.959991 1.770782 11 1 0 -0.485586 -0.778783 1.865659 12 1 0 0.396301 0.759992 -0.642939 13 1 0 0.277921 -0.997330 -0.493902 14 1 0 -1.169432 0.001079 -0.350126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530100 0.000000 3 C 2.618755 1.553352 0.000000 4 C 2.918729 2.619536 1.530196 0.000000 5 H 4.005292 3.546957 2.163875 1.094102 0.000000 6 H 2.798282 2.924810 2.197623 1.093473 1.764450 7 H 2.923456 2.896076 2.174396 1.092545 1.764194 8 H 3.287626 2.176520 1.094375 2.148301 2.459269 9 H 3.396123 2.171312 1.097167 2.135939 2.446095 10 H 2.148084 1.094180 2.176041 3.287495 4.146523 11 H 2.135839 1.096972 2.170868 3.396139 4.227335 12 H 1.093538 2.197955 2.924194 2.798147 3.867541 13 H 1.092610 2.174737 2.895537 2.923376 3.947949 14 H 1.094139 2.163865 3.546481 4.005381 5.089425 6 7 8 9 10 6 H 0.000000 7 H 1.768047 0.000000 8 H 2.541767 3.063475 0.000000 9 H 3.072053 2.489522 1.743995 0.000000 10 H 3.804226 3.304856 2.911701 2.273628 0.000000 11 H 3.536373 3.877161 2.273566 2.807676 1.744896 12 H 2.779350 2.407800 3.804356 3.536687 2.541703 13 H 2.407761 3.160872 3.305416 3.877207 3.063595 14 H 3.867650 3.948027 4.146958 4.227673 2.459593 11 12 13 14 11 H 0.000000 12 H 3.072233 0.000000 13 H 2.489625 1.767599 0.000000 14 H 2.446534 1.764428 1.764178 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0188799 5.2744985 4.0355337 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5058462838 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.18D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000191 -0.006790 0.000092 Rot= 0.999999 0.000446 -0.000010 -0.001283 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161007. 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) = -157.288338746 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040343152D-01 E2= -0.6020940141D-01 alpha-beta T2 = 0.1358533142D+00 E2= -0.4079827053D+00 beta-beta T2 = 0.2040343152D-01 E2= -0.6020940141D-01 ANorm= 0.1084739682D+01 E2 = -0.5284015081D+00 EUMP2 = -0.15781674025405D+03 IDoAtm=11111111111111 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=6143078. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.00D-05 Max=2.78D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.93D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-06 Max=1.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.85D-07 Max=2.38D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.07D-08 Max=3.95D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.60D-09 Max=5.34D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.26D-10 Max=9.82D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.20D-11 Max=2.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165260 -0.001335032 0.000491106 2 6 0.000766284 -0.000997734 -0.000153540 3 6 -0.000290595 0.000975371 -0.000164450 4 6 -0.000352508 0.001313761 0.000600359 5 1 -0.000003771 0.000049769 0.000029563 6 1 -0.000902055 0.000154990 0.000857366 7 1 0.000802481 0.000373770 -0.000968105 8 1 0.000352588 -0.001279117 -0.000682805 9 1 -0.000436279 -0.001341459 0.000079530 10 1 -0.000004759 0.001281334 -0.000668739 11 1 0.000142179 0.001365677 0.000405913 12 1 0.000145340 -0.000128868 0.001318049 13 1 -0.000053506 -0.000381335 -0.001170930 14 1 -0.000000138 -0.000051126 0.000026684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365677 RMS 0.000721890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977700 RMS 0.000656201 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-1.79D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 4.0363D+00 1.0542D+00 Trust test= 1.03D+00 RLast= 3.51D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00422 0.01190 0.03222 0.04308 Eigenvalues --- 0.04851 0.05387 0.05407 0.05667 0.05765 Eigenvalues --- 0.07690 0.09229 0.11060 0.12664 0.13167 Eigenvalues --- 0.15990 0.16000 0.16106 0.16310 0.18324 Eigenvalues --- 0.20887 0.25997 0.29522 0.30002 0.33724 Eigenvalues --- 0.33988 0.34019 0.34167 0.34182 0.34300 Eigenvalues --- 0.34370 0.34585 0.34734 0.35259 0.39178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65762260D-04 EMin= 4.22059791D-03 Quartic linear search produced a step of 0.18045. Iteration 1 RMS(Cart)= 0.01894059 RMS(Int)= 0.00030243 Iteration 2 RMS(Cart)= 0.00038703 RMS(Int)= 0.00013996 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013996 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89147 -0.00054 0.00013 -0.00208 -0.00195 2.88952 R2 2.06649 -0.00068 0.00008 -0.00240 -0.00231 2.06417 R3 2.06473 0.00073 -0.00023 0.00257 0.00234 2.06707 R4 2.06762 -0.00001 0.00000 0.00000 -0.00001 2.06762 R5 2.93541 -0.00088 0.00005 -0.00257 -0.00252 2.93289 R6 2.06770 0.00086 -0.00049 0.00322 0.00273 2.07044 R7 2.07298 -0.00092 0.00047 -0.00342 -0.00295 2.07003 R8 2.89165 -0.00058 0.00016 -0.00212 -0.00195 2.88970 R9 2.06807 0.00077 -0.00042 0.00286 0.00244 2.07051 R10 2.07334 -0.00101 0.00053 -0.00375 -0.00322 2.07012 R11 2.06755 0.00001 -0.00002 0.00002 0.00000 2.06755 R12 2.06637 -0.00064 0.00006 -0.00221 -0.00215 2.06421 R13 2.06461 0.00076 -0.00025 0.00275 0.00250 2.06711 A1 1.96782 -0.00198 0.00279 -0.01771 -0.01491 1.95291 A2 1.93611 0.00179 -0.00293 0.01653 0.01361 1.94972 A3 1.91948 0.00004 0.00017 0.00026 0.00038 1.91985 A4 1.88335 0.00005 -0.00004 0.00028 0.00031 1.88366 A5 1.87652 0.00069 -0.00008 0.00149 0.00136 1.87788 A6 1.87729 -0.00057 0.00006 -0.00060 -0.00059 1.87670 A7 2.02926 -0.00015 -0.00022 -0.00005 -0.00059 2.02867 A8 1.89789 -0.00002 -0.01013 -0.00987 -0.02004 1.87785 A9 1.87867 0.00004 0.01077 0.00877 0.01953 1.89819 A10 1.90812 0.00001 0.00124 -0.00935 -0.00845 1.89967 A11 1.89834 0.00015 -0.00127 0.01049 0.00894 1.90728 A12 1.84243 -0.00002 -0.00001 0.00043 0.00076 1.84319 A13 2.03012 -0.00022 -0.00008 -0.00079 -0.00120 2.02892 A14 1.90857 0.00000 0.00133 -0.00969 -0.00870 1.89987 A15 1.89875 0.00013 -0.00119 0.01023 0.00876 1.90751 A16 1.89788 0.00000 -0.01012 -0.00992 -0.02010 1.87778 A17 1.87850 0.00007 0.01075 0.00890 0.01964 1.89813 A18 1.84060 0.00004 -0.00035 0.00194 0.00193 1.84253 A19 1.91941 0.00001 0.00016 0.00033 0.00044 1.91985 A20 1.96729 -0.00189 0.00270 -0.01691 -0.01420 1.95309 A21 1.93559 0.00188 -0.00303 0.01731 0.01430 1.94988 A22 1.87668 0.00066 -0.00005 0.00117 0.00107 1.87775 A23 1.87744 -0.00059 0.00009 -0.00091 -0.00088 1.87656 A24 1.88421 -0.00005 0.00012 -0.00084 -0.00065 1.88356 D1 -1.05810 -0.00003 0.00616 0.01425 0.02042 -1.03769 D2 1.10368 -0.00014 -0.00106 -0.00641 -0.00726 1.09642 D3 3.09166 -0.00015 -0.00017 -0.00634 -0.00664 3.08502 D4 1.05644 -0.00006 0.00598 0.01412 0.02005 1.07650 D5 -3.06496 -0.00017 -0.00124 -0.00654 -0.00762 -3.07258 D6 -1.07697 -0.00018 -0.00034 -0.00646 -0.00701 -1.08398 D7 3.13105 0.00038 0.00432 0.02389 0.02819 -3.12395 D8 -0.99036 0.00027 -0.00290 0.00323 0.00051 -0.98984 D9 0.99763 0.00025 -0.00201 0.00331 0.00113 0.99876 D10 0.17453 0.00055 0.00000 0.00000 0.00000 0.17453 D11 -1.98297 0.00071 0.01272 0.02195 0.03467 -1.94830 D12 2.29827 0.00059 0.01306 0.01928 0.03234 2.33060 D13 -1.98197 0.00068 0.01290 0.02100 0.03391 -1.94806 D14 2.14371 0.00084 0.02562 0.04295 0.06858 2.21229 D15 0.14177 0.00072 0.02596 0.04028 0.06624 0.20801 D16 2.29756 0.00061 0.01293 0.01981 0.03274 2.33030 D17 0.14006 0.00078 0.02565 0.04176 0.06741 0.20747 D18 -1.86188 0.00065 0.02599 0.03909 0.06507 -1.79681 D19 3.13097 0.00038 0.00430 0.02402 0.02831 -3.12391 D20 -1.05837 -0.00002 0.00611 0.01456 0.02068 -1.03769 D21 1.05654 -0.00006 0.00600 0.01411 0.02007 1.07661 D22 -0.98920 0.00022 -0.00269 0.00228 -0.00022 -0.98942 D23 1.10465 -0.00019 -0.00089 -0.00718 -0.00786 1.09680 D24 -3.06362 -0.00023 -0.00099 -0.00763 -0.00847 -3.07209 D25 0.99656 0.00030 -0.00220 0.00416 0.00179 0.99835 D26 3.09041 -0.00010 -0.00040 -0.00530 -0.00584 3.08457 D27 -1.07786 -0.00014 -0.00050 -0.00575 -0.00645 -1.08431 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.051610 0.001800 NO RMS Displacement 0.018982 0.001200 NO Predicted change in Energy=-2.298662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101893 -0.064044 -0.103500 2 6 0 0.089197 0.029623 1.410687 3 6 0 1.553241 -0.029594 1.922382 4 6 0 2.646286 0.064046 0.857100 5 1 0 3.632479 -0.005910 1.325704 6 1 0 2.571166 -0.742423 0.124189 7 1 0 2.604957 1.014463 0.317152 8 1 0 1.700527 -0.969317 2.466176 9 1 0 1.711264 0.764804 2.659944 10 1 0 -0.364482 0.969481 1.744216 11 1 0 -0.493561 -0.765005 1.889107 12 1 0 0.413597 0.742479 -0.629751 13 1 0 0.267044 -1.014449 -0.499880 14 1 0 -1.165254 0.005846 -0.351511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529068 0.000000 3 C 2.616266 1.552018 0.000000 4 C 2.914042 2.616552 1.529164 0.000000 5 H 3.998941 3.544478 2.163288 1.094103 0.000000 6 H 2.767179 2.900224 2.185816 1.092334 1.764221 7 H 2.944004 2.914580 2.184702 1.093866 1.764692 8 H 3.266721 2.169866 1.095666 2.133407 2.441571 9 H 3.407513 2.175371 1.095463 2.148388 2.462775 10 H 2.133349 1.095627 2.169689 3.266727 4.135484 11 H 2.148309 1.095411 2.175163 3.407492 4.232948 12 H 1.092313 2.185586 2.899701 2.766929 3.839934 13 H 1.093847 2.184486 2.914034 2.943694 3.959300 14 H 1.094136 2.163228 3.544300 3.998996 5.082463 6 7 8 9 10 6 H 0.000000 7 H 1.767774 0.000000 8 H 2.508863 3.061320 0.000000 9 H 3.072656 2.519859 1.744947 0.000000 10 H 3.764722 3.294859 2.923084 2.277975 0.000000 11 H 3.536664 3.903634 2.277887 2.792089 1.745307 12 H 2.725521 2.402636 3.764465 3.536457 2.508516 13 H 2.402590 3.201541 3.294601 3.903332 3.061171 14 H 3.840187 3.959661 4.135578 4.233112 2.441700 11 12 13 14 11 H 0.000000 12 H 3.072472 0.000000 13 H 2.519524 1.767807 0.000000 14 H 2.462875 1.764317 1.764793 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0251894 5.2885183 4.0449099 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6006263844 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.18D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000290 -0.010349 0.001129 Rot= 0.999998 0.000684 0.000010 -0.001948 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160979. 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) = -157.288541944 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040789041D-01 E2= -0.6023352554D-01 alpha-beta T2 = 0.1358121146D+00 E2= -0.4079833751D+00 beta-beta T2 = 0.2040789041D-01 E2= -0.6023352554D-01 ANorm= 0.1084724802D+01 E2 = -0.5284504262D+00 EUMP2 = -0.15781699237028D+03 IDoAtm=11111111111111 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=6143040. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.80D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.01D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.94D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-06 Max=1.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.86D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.08D-08 Max=3.87D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.61D-09 Max=5.95D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-10 Max=9.79D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.72D-11 Max=1.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302296 -0.003117710 0.000194920 2 6 0.000768182 0.004887173 -0.000104895 3 6 -0.000434212 -0.004892536 -0.000490800 4 6 0.000082873 0.003121679 0.000327695 5 1 -0.000004074 0.000102594 0.000031520 6 1 -0.000277295 -0.000117584 0.000090100 7 1 0.000283697 -0.000103298 -0.000149050 8 1 0.000068870 -0.000282962 0.000130332 9 1 -0.000139123 -0.000205886 -0.000081888 10 1 -0.000185135 0.000268383 0.000083068 11 1 0.000107118 0.000226769 0.000047632 12 1 0.000156288 0.000120484 0.000218427 13 1 -0.000135028 0.000098568 -0.000315287 14 1 0.000010136 -0.000105672 0.000018226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892536 RMS 0.001285065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347677 RMS 0.000532534 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 2 out of 19 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= -2.52D-04 DEPred=-2.30D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.0363D+00 5.0885D-01 Trust test= 1.10D+00 RLast= 1.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00422 0.00423 0.01196 0.03229 0.04308 Eigenvalues --- 0.04853 0.05418 0.05439 0.05635 0.05710 Eigenvalues --- 0.07683 0.09229 0.10753 0.12656 0.13171 Eigenvalues --- 0.15990 0.16000 0.16106 0.16318 0.17610 Eigenvalues --- 0.20891 0.26000 0.29522 0.30038 0.33722 Eigenvalues --- 0.33988 0.34022 0.34118 0.34181 0.34300 Eigenvalues --- 0.34370 0.34581 0.34601 0.35263 0.39144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.50573742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12473 -0.12473 Iteration 1 RMS(Cart)= 0.00252478 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88952 0.00010 -0.00024 0.00057 0.00033 2.88985 R2 2.06417 0.00006 -0.00029 0.00045 0.00016 2.06434 R3 2.06707 -0.00002 0.00029 -0.00032 -0.00003 2.06704 R4 2.06762 -0.00002 0.00000 -0.00007 -0.00007 2.06755 R5 2.93289 -0.00035 -0.00031 -0.00116 -0.00148 2.93141 R6 2.07044 0.00033 0.00034 0.00075 0.00109 2.07152 R7 2.07003 -0.00020 -0.00037 -0.00028 -0.00065 2.06938 R8 2.88970 0.00004 -0.00024 0.00039 0.00014 2.88984 R9 2.07051 0.00032 0.00030 0.00080 0.00111 2.07162 R10 2.07012 -0.00022 -0.00040 -0.00026 -0.00066 2.06947 R11 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R12 2.06421 0.00005 -0.00027 0.00036 0.00009 2.06430 R13 2.06711 -0.00003 0.00031 -0.00041 -0.00010 2.06701 A1 1.95291 -0.00051 -0.00186 -0.00195 -0.00380 1.94910 A2 1.94972 0.00059 0.00170 0.00266 0.00436 1.95408 A3 1.91985 -0.00002 0.00005 -0.00024 -0.00021 1.91965 A4 1.88366 -0.00004 0.00004 -0.00023 -0.00018 1.88348 A5 1.87788 0.00021 0.00017 0.00063 0.00079 1.87867 A6 1.87670 -0.00023 -0.00007 -0.00090 -0.00098 1.87572 A7 2.02867 0.00018 -0.00007 0.00096 0.00086 2.02953 A8 1.87785 0.00084 -0.00250 0.00041 -0.00210 1.87575 A9 1.89819 -0.00088 0.00244 0.00014 0.00256 1.90076 A10 1.89967 -0.00003 -0.00105 0.00095 -0.00012 1.89955 A11 1.90728 -0.00009 0.00111 -0.00159 -0.00050 1.90678 A12 1.84319 -0.00002 0.00009 -0.00103 -0.00092 1.84227 A13 2.02892 0.00017 -0.00015 0.00105 0.00087 2.02979 A14 1.89987 -0.00004 -0.00109 0.00086 -0.00025 1.89961 A15 1.90751 -0.00010 0.00109 -0.00173 -0.00066 1.90685 A16 1.87778 0.00084 -0.00251 0.00033 -0.00219 1.87559 A17 1.89813 -0.00088 0.00245 0.00000 0.00245 1.90058 A18 1.84253 0.00001 0.00024 -0.00063 -0.00036 1.84217 A19 1.91985 -0.00004 0.00005 -0.00040 -0.00035 1.91950 A20 1.95309 -0.00053 -0.00177 -0.00230 -0.00407 1.94902 A21 1.94988 0.00057 0.00178 0.00233 0.00411 1.95400 A22 1.87775 0.00023 0.00013 0.00088 0.00100 1.87875 A23 1.87656 -0.00021 -0.00011 -0.00065 -0.00077 1.87580 A24 1.88356 -0.00002 -0.00008 0.00016 0.00009 1.88365 D1 -1.03769 -0.00052 0.00255 -0.00327 -0.00071 -1.03840 D2 1.09642 0.00022 -0.00091 -0.00104 -0.00193 1.09449 D3 3.08502 0.00019 -0.00083 -0.00197 -0.00280 3.08222 D4 1.07650 -0.00051 0.00250 -0.00305 -0.00056 1.07594 D5 -3.07258 0.00023 -0.00095 -0.00082 -0.00177 -3.07435 D6 -1.08398 0.00020 -0.00087 -0.00175 -0.00264 -1.08662 D7 -3.12395 -0.00044 0.00352 -0.00264 0.00088 -3.12307 D8 -0.98984 0.00030 0.00006 -0.00041 -0.00033 -0.99018 D9 0.99876 0.00027 0.00014 -0.00134 -0.00121 0.99755 D10 0.17453 0.00235 0.00000 0.00000 0.00000 0.17454 D11 -1.94830 0.00115 0.00432 -0.00185 0.00247 -1.94583 D12 2.33060 0.00121 0.00403 -0.00064 0.00340 2.33400 D13 -1.94806 0.00114 0.00423 -0.00197 0.00226 -1.94580 D14 2.21229 -0.00006 0.00855 -0.00382 0.00473 2.21702 D15 0.20801 0.00001 0.00826 -0.00261 0.00566 0.21367 D16 2.33030 0.00123 0.00408 -0.00040 0.00368 2.33398 D17 0.20747 0.00003 0.00841 -0.00226 0.00615 0.21362 D18 -1.79681 0.00009 0.00812 -0.00104 0.00708 -1.78973 D19 -3.12391 -0.00044 0.00353 -0.00270 0.00083 -3.12307 D20 -1.03769 -0.00052 0.00258 -0.00335 -0.00076 -1.03845 D21 1.07661 -0.00051 0.00250 -0.00311 -0.00062 1.07599 D22 -0.98942 0.00029 -0.00003 -0.00059 -0.00061 -0.99003 D23 1.09680 0.00020 -0.00098 -0.00124 -0.00221 1.09459 D24 -3.07209 0.00021 -0.00106 -0.00101 -0.00206 -3.07415 D25 0.99835 0.00029 0.00022 -0.00116 -0.00094 0.99741 D26 3.08457 0.00021 -0.00073 -0.00181 -0.00254 3.08203 D27 -1.08431 0.00022 -0.00080 -0.00157 -0.00239 -1.08671 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009051 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-7.180849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102643 -0.065230 -0.103712 2 6 0 0.089738 0.028928 1.410458 3 6 0 1.553106 -0.028916 1.921873 4 6 0 2.647035 0.065237 0.857436 5 1 0 3.632702 -0.004746 1.327149 6 1 0 2.570040 -0.743578 0.127237 7 1 0 2.608609 1.013906 0.314312 8 1 0 1.701710 -0.970086 2.463984 9 1 0 1.708778 0.763583 2.661458 10 1 0 -0.364100 0.970080 1.742008 11 1 0 -0.492627 -0.763581 1.892070 12 1 0 0.412558 0.743547 -0.626957 13 1 0 0.265878 -1.013855 -0.504670 14 1 0 -1.166217 0.004712 -0.350634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529244 0.000000 3 C 2.616451 1.551237 0.000000 4 C 2.915743 2.616661 1.529239 0.000000 5 H 4.000478 3.544104 2.163101 1.094106 0.000000 6 H 2.767079 2.897467 2.183029 1.092383 1.764912 7 H 2.947909 2.918292 2.187651 1.093816 1.764159 8 H 3.266117 2.169424 1.096252 2.132260 2.439879 9 H 3.407982 2.173939 1.095114 2.150002 2.464182 10 H 2.132348 1.096203 2.169337 3.266212 4.134830 11 H 2.150099 1.095066 2.173854 3.408061 4.232412 12 H 1.092399 2.183106 2.897254 2.767023 3.840287 13 H 1.093830 2.187724 2.918076 2.947826 3.963504 14 H 1.094099 2.163205 3.544028 4.000498 5.083766 6 7 8 9 10 6 H 0.000000 7 H 1.767833 0.000000 8 H 2.503136 3.062643 0.000000 9 H 3.071739 2.526153 1.744894 0.000000 10 H 3.762085 3.298065 2.924562 2.277027 0.000000 11 H 3.534821 3.907230 2.277025 2.787539 1.744883 12 H 2.726734 2.404521 3.761963 3.534722 2.503300 13 H 2.404478 3.204830 3.297944 3.907123 3.062749 14 H 3.840301 3.963576 4.134890 4.232515 2.440180 11 12 13 14 11 H 0.000000 12 H 3.071854 0.000000 13 H 2.526327 1.767747 0.000000 14 H 2.464492 1.764868 1.764115 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0295231 5.2853596 4.0435157 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5948092525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.18D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000104 -0.000879 -0.000161 Rot= 1.000000 0.000056 -0.000002 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6160979. 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) = -157.288546176 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040789439D-01 E2= -0.6023420166D-01 alpha-beta T2 = 0.1358123662D+00 E2= -0.4079851310D+00 beta-beta T2 = 0.2040789439D-01 E2= -0.6023420166D-01 ANorm= 0.1084724921D+01 E2 = -0.5284535343D+00 EUMP2 = -0.15781699971036D+03 IDoAtm=11111111111111 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=6143078. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.02D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.97D-06 Max=6.24D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.00D-06 Max=1.68D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.08D-08 Max=3.84D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.60D-09 Max=5.94D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.18D-10 Max=9.77D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.36D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-11 Max=1.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225970 -0.002846146 0.000235644 2 6 0.000375195 0.005267177 -0.000196255 3 6 -0.000133936 -0.005273548 -0.000299556 4 6 0.000004385 0.002844807 0.000340570 5 1 -0.000002216 0.000009213 -0.000008872 6 1 -0.000016592 -0.000019700 -0.000020663 7 1 0.000015868 -0.000018712 -0.000025354 8 1 -0.000011158 0.000042377 -0.000014206 9 1 0.000039790 0.000002478 0.000006285 10 1 -0.000005821 -0.000019831 -0.000006195 11 1 -0.000059764 -0.000021227 -0.000019228 12 1 0.000022727 0.000022452 0.000014615 13 1 0.000000195 0.000018480 -0.000010134 14 1 -0.000002703 -0.000007820 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273548 RMS 0.001311754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483696 RMS 0.000531512 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 2 out of 19 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= -7.34D-06 DEPred=-7.18D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 4.0363D+00 5.4387D-02 Trust test= 1.02D+00 RLast= 1.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00420 0.00422 0.01181 0.03223 0.04308 Eigenvalues --- 0.04833 0.05419 0.05438 0.05636 0.05686 Eigenvalues --- 0.07689 0.09256 0.11095 0.12663 0.13201 Eigenvalues --- 0.15990 0.16000 0.16091 0.16329 0.16355 Eigenvalues --- 0.20948 0.25937 0.29522 0.30168 0.33722 Eigenvalues --- 0.33988 0.33996 0.34181 0.34300 0.34308 Eigenvalues --- 0.34373 0.34594 0.34903 0.35269 0.39131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.29715378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03177 -0.03433 0.00256 Iteration 1 RMS(Cart)= 0.00041610 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88985 -0.00004 0.00002 -0.00015 -0.00014 2.88972 R2 2.06434 0.00002 0.00001 0.00006 0.00007 2.06441 R3 2.06704 -0.00001 -0.00001 -0.00004 -0.00004 2.06700 R4 2.06755 0.00000 0.00000 0.00001 0.00000 2.06755 R5 2.93141 -0.00002 -0.00004 -0.00004 -0.00008 2.93133 R6 2.07152 -0.00002 0.00003 -0.00008 -0.00005 2.07147 R7 2.06938 0.00004 -0.00001 0.00013 0.00012 2.06949 R8 2.88984 -0.00002 0.00001 -0.00009 -0.00008 2.88976 R9 2.07162 -0.00004 0.00003 -0.00016 -0.00013 2.07148 R10 2.06947 0.00001 -0.00001 0.00005 0.00004 2.06950 R11 2.06756 -0.00001 0.00000 -0.00002 -0.00002 2.06754 R12 2.06430 0.00003 0.00001 0.00009 0.00010 2.06441 R13 2.06701 0.00000 -0.00001 0.00000 -0.00001 2.06700 A1 1.94910 -0.00005 -0.00008 -0.00024 -0.00032 1.94878 A2 1.95408 0.00003 0.00010 0.00008 0.00018 1.95426 A3 1.91965 0.00000 -0.00001 0.00004 0.00004 1.91968 A4 1.88348 0.00000 -0.00001 -0.00003 -0.00003 1.88344 A5 1.87867 0.00002 0.00002 0.00009 0.00012 1.87879 A6 1.87572 -0.00001 -0.00003 0.00006 0.00003 1.87575 A7 2.02953 0.00002 0.00003 0.00008 0.00011 2.02964 A8 1.87575 0.00096 -0.00002 -0.00007 -0.00008 1.87567 A9 1.90076 -0.00100 0.00003 -0.00038 -0.00035 1.90041 A10 1.89955 -0.00003 0.00002 0.00010 0.00012 1.89967 A11 1.90678 0.00007 -0.00004 0.00034 0.00031 1.90709 A12 1.84227 -0.00001 -0.00003 -0.00011 -0.00014 1.84213 A13 2.02979 -0.00002 0.00003 -0.00012 -0.00009 2.02970 A14 1.89961 -0.00002 0.00001 0.00003 0.00005 1.89966 A15 1.90685 0.00007 -0.00004 0.00030 0.00025 1.90710 A16 1.87559 0.00098 -0.00002 0.00008 0.00007 1.87566 A17 1.90058 -0.00097 0.00003 -0.00021 -0.00018 1.90040 A18 1.84217 -0.00001 -0.00002 -0.00008 -0.00010 1.84207 A19 1.91950 0.00001 -0.00001 0.00011 0.00009 1.91960 A20 1.94902 -0.00003 -0.00009 -0.00009 -0.00019 1.94883 A21 1.95400 0.00005 0.00009 0.00022 0.00031 1.95431 A22 1.87875 0.00001 0.00003 0.00001 0.00004 1.87879 A23 1.87580 -0.00002 -0.00002 -0.00003 -0.00005 1.87575 A24 1.88365 -0.00002 0.00000 -0.00022 -0.00022 1.88343 D1 -1.03840 -0.00048 -0.00007 -0.00054 -0.00061 -1.03901 D2 1.09449 0.00025 -0.00004 -0.00040 -0.00044 1.09405 D3 3.08222 0.00023 -0.00007 -0.00075 -0.00082 3.08140 D4 1.07594 -0.00049 -0.00007 -0.00069 -0.00076 1.07519 D5 -3.07435 0.00024 -0.00004 -0.00055 -0.00059 -3.07494 D6 -1.08662 0.00022 -0.00007 -0.00090 -0.00096 -1.08758 D7 -3.12307 -0.00048 -0.00004 -0.00053 -0.00058 -3.12365 D8 -0.99018 0.00025 -0.00001 -0.00039 -0.00041 -0.99059 D9 0.99755 0.00024 -0.00004 -0.00074 -0.00078 0.99677 D10 0.17454 0.00248 0.00000 0.00000 0.00000 0.17454 D11 -1.94583 0.00123 -0.00001 -0.00004 -0.00006 -1.94588 D12 2.33400 0.00122 0.00003 -0.00013 -0.00010 2.33390 D13 -1.94580 0.00123 -0.00002 -0.00005 -0.00006 -1.94586 D14 2.21702 -0.00003 -0.00003 -0.00009 -0.00012 2.21690 D15 0.21367 -0.00004 0.00001 -0.00018 -0.00017 0.21350 D16 2.33398 0.00122 0.00003 -0.00016 -0.00013 2.33386 D17 0.21362 -0.00004 0.00002 -0.00021 -0.00018 0.21344 D18 -1.78973 -0.00005 0.00006 -0.00029 -0.00023 -1.78996 D19 -3.12307 -0.00048 -0.00005 -0.00052 -0.00057 -3.12364 D20 -1.03845 -0.00048 -0.00008 -0.00051 -0.00058 -1.03904 D21 1.07599 -0.00049 -0.00007 -0.00070 -0.00077 1.07522 D22 -0.99003 0.00024 -0.00002 -0.00050 -0.00052 -0.99056 D23 1.09459 0.00024 -0.00005 -0.00049 -0.00054 1.09405 D24 -3.07415 0.00023 -0.00004 -0.00068 -0.00073 -3.07488 D25 0.99741 0.00024 -0.00003 -0.00066 -0.00069 0.99672 D26 3.08203 0.00024 -0.00007 -0.00064 -0.00070 3.08133 D27 -1.08671 0.00023 -0.00006 -0.00083 -0.00089 -1.08760 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-9.262395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.6755 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9603 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9876 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9153 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.64 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2834 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.4727 -DE/DX = 0.001 ! ! A9 A(1,2,11) 108.9052 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.8359 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2507 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.5543 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2986 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8399 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2545 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.4635 -DE/DX = 0.001 ! ! A17 A(4,3,9) 108.8952 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.5485 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9793 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6706 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9557 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6445 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4753 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9252 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -59.496 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) 62.7099 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 176.5983 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) 61.6469 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) -176.1472 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) -62.2588 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) -178.939 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -56.7331 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) 57.1553 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 10.0001 -DE/DX = 0.0025 ! ! D11 D(1,2,3,8) -111.4877 -DE/DX = 0.0012 ! ! D12 D(1,2,3,9) 133.7285 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) -111.4861 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) 127.026 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 12.2423 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 133.7274 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 12.2396 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -102.5442 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9389 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -59.499 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 61.65 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -56.7247 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 62.7153 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -176.1358 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 57.1473 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.5872 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -62.2638 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02312454 RMS(Int)= 0.01770276 Iteration 2 RMS(Cart)= 0.00034555 RMS(Int)= 0.01770117 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.01770117 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01770117 Iteration 1 RMS(Cart)= 0.01523961 RMS(Int)= 0.01165369 Iteration 2 RMS(Cart)= 0.01004181 RMS(Int)= 0.01289795 Iteration 3 RMS(Cart)= 0.00661464 RMS(Int)= 0.01482628 Iteration 4 RMS(Cart)= 0.00435668 RMS(Int)= 0.01641572 Iteration 5 RMS(Cart)= 0.00286945 RMS(Int)= 0.01756256 Iteration 6 RMS(Cart)= 0.00188993 RMS(Int)= 0.01835277 Iteration 7 RMS(Cart)= 0.00124480 RMS(Int)= 0.01888636 Iteration 8 RMS(Cart)= 0.00081990 RMS(Int)= 0.01924301 Iteration 9 RMS(Cart)= 0.00054004 RMS(Int)= 0.01948003 Iteration 10 RMS(Cart)= 0.00035571 RMS(Int)= 0.01963704 Iteration 11 RMS(Cart)= 0.00023430 RMS(Int)= 0.01974084 Iteration 12 RMS(Cart)= 0.00015433 RMS(Int)= 0.01980936 Iteration 13 RMS(Cart)= 0.00010165 RMS(Int)= 0.01985457 Iteration 14 RMS(Cart)= 0.00006696 RMS(Int)= 0.01988437 Iteration 15 RMS(Cart)= 0.00004410 RMS(Int)= 0.01990402 Iteration 16 RMS(Cart)= 0.00002905 RMS(Int)= 0.01991696 Iteration 17 RMS(Cart)= 0.00001914 RMS(Int)= 0.01992549 Iteration 18 RMS(Cart)= 0.00001260 RMS(Int)= 0.01993111 Iteration 19 RMS(Cart)= 0.00000830 RMS(Int)= 0.01993481 Iteration 20 RMS(Cart)= 0.00000547 RMS(Int)= 0.01993725 Iteration 21 RMS(Cart)= 0.00000360 RMS(Int)= 0.01993886 Iteration 22 RMS(Cart)= 0.00000237 RMS(Int)= 0.01993991 Iteration 23 RMS(Cart)= 0.00000156 RMS(Int)= 0.01994061 Iteration 24 RMS(Cart)= 0.00000103 RMS(Int)= 0.01994107 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.01994137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113686 -0.106208 -0.102600 2 6 0 0.095410 0.070099 1.402125 3 6 0 1.553917 -0.070092 1.911945 4 6 0 2.654972 0.106215 0.865203 5 1 0 3.637568 0.003955 1.335514 6 1 0 2.585486 -0.646336 0.075985 7 1 0 2.617538 1.092770 0.393694 8 1 0 1.652363 -1.027060 2.437686 9 1 0 1.751612 0.700717 2.664476 10 1 0 -0.309125 1.027067 1.752033 11 1 0 -0.528021 -0.700743 1.867589 12 1 0 0.432399 0.646355 -0.676590 13 1 0 0.209412 -1.092760 -0.448049 14 1 0 -1.175276 -0.003978 -0.346997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529381 0.000000 3 C 2.615454 1.551390 0.000000 4 C 2.940618 2.615521 1.529404 0.000000 5 H 4.018982 3.543402 2.163182 1.094141 0.000000 6 H 2.758471 2.910740 2.183333 1.092715 1.765267 7 H 3.023813 2.902399 2.188293 1.094081 1.764371 8 H 3.227996 2.168006 1.096305 2.182256 2.493755 9 H 3.433246 2.175825 1.095231 2.099256 2.410072 10 H 2.182241 1.096300 2.168007 3.228050 4.098369 11 H 2.099236 1.095225 2.175810 3.433278 4.258148 12 H 1.092714 2.183275 2.910603 2.758389 3.838535 13 H 1.094081 2.188237 2.902261 3.023729 4.016981 14 H 1.094145 2.163228 3.543400 4.019001 5.098467 6 7 8 9 10 6 H 0.000000 7 H 1.768179 0.000000 8 H 2.567742 3.098895 0.000000 9 H 3.034828 2.461704 1.745422 0.000000 10 H 3.740079 3.227191 2.921814 2.277212 0.000000 11 H 3.592593 3.909424 2.277184 2.792103 1.745450 12 H 2.621680 2.473788 3.739967 3.592492 2.567686 13 H 2.473789 3.359188 3.227057 3.909316 3.098856 14 H 3.838602 4.017078 4.098378 4.258196 2.493832 11 12 13 14 11 H 0.000000 12 H 3.034786 0.000000 13 H 2.461639 1.768185 0.000000 14 H 2.410148 1.765271 1.764375 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1242064 5.2206845 4.0350807 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4848674367 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000964 -0.010791 -0.002604 Rot= 0.999998 0.000711 0.000001 -0.002033 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161007. 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) = -157.288141708 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042285023D-01 E2= -0.6025495840D-01 alpha-beta T2 = 0.1358941520D+00 E2= -0.4080692232D+00 beta-beta T2 = 0.2042285023D-01 E2= -0.6025495840D-01 ANorm= 0.1084776407D+01 E2 = -0.5285791400D+00 EUMP2 = -0.15781672084784D+03 IDoAtm=11111111111111 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=6143078. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=2.96D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.04D-05 Max=2.91D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.06D-06 Max=1.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.14D-07 Max=2.42D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-08 Max=4.66D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.41D-09 Max=6.62D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.78D-10 Max=7.19D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.45D-10 Max=1.24D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-11 Max=1.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196151 0.005469180 -0.000757678 2 6 0.000034545 -0.005264239 0.001133036 3 6 -0.000726465 0.005263629 0.000868007 4 6 -0.000468861 -0.005470286 -0.001327447 5 1 0.000003093 -0.000023091 -0.000086151 6 1 0.000835931 0.000257853 -0.000822029 7 1 -0.001235497 -0.000048954 0.000822675 8 1 0.004224179 -0.000699685 -0.004016689 9 1 -0.004472515 -0.001369010 0.003921285 10 1 -0.000804991 0.000700127 -0.005769754 11 1 0.001051038 0.001370435 0.005857791 12 1 -0.000142774 -0.000258974 -0.001168303 13 1 0.000453047 0.000049429 0.001409072 14 1 0.000053118 0.000023587 -0.000063816 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857791 RMS 0.002547456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278775 RMS 0.001921257 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00420 0.00422 0.01182 0.03210 0.04319 Eigenvalues --- 0.04849 0.05419 0.05437 0.05637 0.05689 Eigenvalues --- 0.07683 0.09276 0.11081 0.12651 0.13200 Eigenvalues --- 0.15987 0.16000 0.16093 0.16340 0.16358 Eigenvalues --- 0.20942 0.25972 0.29519 0.30168 0.33722 Eigenvalues --- 0.33988 0.33998 0.34181 0.34300 0.34308 Eigenvalues --- 0.34373 0.34593 0.34904 0.35267 0.39145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.31738562D-03 EMin= 4.20217762D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04152731 RMS(Int)= 0.00159443 Iteration 2 RMS(Cart)= 0.00174299 RMS(Int)= 0.00048261 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048261 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000942 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001043 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001116 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001166 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89011 -0.00025 0.00000 -0.00211 -0.00211 2.88801 R2 2.06493 0.00036 0.00000 -0.00035 -0.00035 2.06458 R3 2.06751 -0.00036 0.00000 0.00025 0.00025 2.06776 R4 2.06763 -0.00004 0.00000 -0.00006 -0.00006 2.06757 R5 2.93170 -0.00175 0.00000 -0.00547 -0.00547 2.92623 R6 2.07171 -0.00093 0.00000 0.00026 0.00026 2.07197 R7 2.06968 0.00093 0.00000 0.00053 0.00053 2.07020 R8 2.89015 -0.00027 0.00000 -0.00174 -0.00174 2.88841 R9 2.07172 -0.00094 0.00000 -0.00009 -0.00009 2.07162 R10 2.06969 0.00092 0.00000 0.00018 0.00018 2.06987 R11 2.06763 -0.00003 0.00000 -0.00024 -0.00024 2.06739 R12 2.06493 0.00036 0.00000 -0.00021 -0.00021 2.06472 R13 2.06751 -0.00036 0.00000 0.00037 0.00037 2.06789 A1 1.94884 0.00206 0.00000 -0.00189 -0.00190 1.94694 A2 1.95436 -0.00249 0.00000 -0.00142 -0.00142 1.95294 A3 1.91947 0.00022 0.00000 0.00214 0.00214 1.92160 A4 1.88345 0.00008 0.00000 -0.00039 -0.00040 1.88305 A5 1.87885 -0.00067 0.00000 0.00171 0.00171 1.88056 A6 1.87575 0.00081 0.00000 0.00001 0.00001 1.87576 A7 2.02800 -0.00210 0.00000 -0.00506 -0.00593 2.02207 A8 1.94358 -0.00397 0.00000 -0.06263 -0.06246 1.88111 A9 1.83297 0.00528 0.00000 0.06560 0.06591 1.89888 A10 1.89748 0.00404 0.00000 0.00856 0.00727 1.90474 A11 1.90910 -0.00276 0.00000 -0.00417 -0.00493 1.90416 A12 1.84282 -0.00044 0.00000 0.00068 0.00186 1.84467 A13 2.02806 -0.00210 0.00000 -0.00590 -0.00676 2.02130 A14 1.89747 0.00404 0.00000 0.00895 0.00765 1.90512 A15 1.90911 -0.00276 0.00000 -0.00397 -0.00472 1.90439 A16 1.94356 -0.00397 0.00000 -0.06187 -0.06172 1.88185 A17 1.83297 0.00528 0.00000 0.06593 0.06625 1.89922 A18 1.84276 -0.00043 0.00000 -0.00019 0.00098 1.84374 A19 1.91938 0.00023 0.00000 0.00308 0.00308 1.92246 A20 1.94889 0.00206 0.00000 -0.00168 -0.00169 1.94720 A21 1.95441 -0.00249 0.00000 -0.00124 -0.00124 1.95317 A22 1.87884 -0.00067 0.00000 0.00127 0.00127 1.88011 A23 1.87575 0.00081 0.00000 -0.00042 -0.00042 1.87533 A24 1.88344 0.00009 0.00000 -0.00093 -0.00094 1.88250 D1 -1.07339 -0.00017 0.00000 0.02631 0.02614 -1.04725 D2 1.11172 0.00021 0.00000 -0.02098 -0.02022 1.09151 D3 3.09802 0.00073 0.00000 -0.01355 -0.01414 3.08387 D4 1.04093 -0.00036 0.00000 0.02345 0.02328 1.06420 D5 -3.05715 0.00002 0.00000 -0.02384 -0.02308 -3.08022 D6 -1.07085 0.00055 0.00000 -0.01641 -0.01700 -1.08786 D7 3.12520 -0.00080 0.00000 0.02397 0.02380 -3.13419 D8 -0.97288 -0.00042 0.00000 -0.02331 -0.02255 -0.99543 D9 1.01342 0.00011 0.00000 -0.01589 -0.01648 0.99694 D10 0.34906 -0.00361 0.00000 0.00000 0.00000 0.34906 D11 -1.85933 -0.00004 0.00000 0.08130 0.08145 -1.77788 D12 2.41975 -0.00024 0.00000 0.07878 0.07867 2.49842 D13 -1.85931 -0.00004 0.00000 0.08200 0.08215 -1.77716 D14 2.21548 0.00354 0.00000 0.16330 0.16360 2.37908 D15 0.21138 0.00334 0.00000 0.16078 0.16081 0.37219 D16 2.41971 -0.00023 0.00000 0.07877 0.07865 2.49836 D17 0.21131 0.00334 0.00000 0.16007 0.16010 0.37141 D18 -1.79279 0.00314 0.00000 0.15755 0.15732 -1.63547 D19 3.12520 -0.00080 0.00000 0.02378 0.02360 -3.13438 D20 -1.07341 -0.00017 0.00000 0.02633 0.02615 -1.04727 D21 1.04096 -0.00036 0.00000 0.02305 0.02287 1.06383 D22 -0.97284 -0.00042 0.00000 -0.02300 -0.02224 -0.99509 D23 1.11173 0.00021 0.00000 -0.02045 -0.01969 1.09203 D24 -3.05709 0.00002 0.00000 -0.02373 -0.02297 -3.08006 D25 1.01337 0.00011 0.00000 -0.01606 -0.01664 0.99673 D26 3.09794 0.00074 0.00000 -0.01351 -0.01409 3.08385 D27 -1.07087 0.00055 0.00000 -0.01679 -0.01737 -1.08824 Item Value Threshold Converged? Maximum Force 0.003978 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.139145 0.001800 NO RMS Displacement 0.041711 0.001200 NO Predicted change in Energy=-1.915517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103454 -0.118215 -0.097546 2 6 0 0.094884 0.064289 1.406766 3 6 0 1.551412 -0.064541 1.916433 4 6 0 2.643737 0.118224 0.863019 5 1 0 3.631004 0.001704 1.319744 6 1 0 2.557982 -0.621063 0.063092 7 1 0 2.608600 1.112147 0.406589 8 1 0 1.686925 -1.052208 2.372424 9 1 0 1.714286 0.658059 2.723316 10 1 0 -0.294838 1.052475 1.678401 11 1 0 -0.535425 -0.658581 1.936199 12 1 0 0.462049 0.621157 -0.669523 13 1 0 0.207951 -1.112249 -0.432544 14 1 0 -1.160543 -0.001197 -0.354354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528267 0.000000 3 C 2.607215 1.548493 0.000000 4 C 2.919871 2.606765 1.528482 0.000000 5 H 3.996157 3.537745 2.164516 1.094016 0.000000 6 H 2.713283 2.888255 2.181232 1.092603 1.765896 7 H 3.020461 2.901230 2.186749 1.094279 1.764156 8 H 3.190384 2.171096 1.096256 2.136282 2.449144 9 H 3.444422 2.169869 1.095326 2.148489 2.464675 10 H 2.135680 1.096440 2.170950 3.189498 4.079828 11 H 2.148188 1.095504 2.169830 3.444156 4.263230 12 H 1.092531 2.180800 2.888609 2.713188 3.792517 13 H 1.094213 2.186341 2.901771 3.020861 4.003586 14 H 1.094112 2.163776 3.537680 3.996098 5.075582 6 7 8 9 10 6 H 0.000000 7 H 1.767645 0.000000 8 H 2.505522 3.065685 0.000000 9 H 3.069978 2.524524 1.746106 0.000000 10 H 3.680833 3.170335 2.973002 2.298693 0.000000 11 H 3.616504 3.919194 2.298712 2.722920 1.747013 12 H 2.544164 2.450872 3.681564 3.616742 2.504329 13 H 2.451442 3.378639 3.171563 3.919501 3.065113 14 H 3.792878 4.003125 4.080197 4.262782 2.447807 11 12 13 14 11 H 0.000000 12 H 3.069605 0.000000 13 H 2.523760 1.767887 0.000000 14 H 2.463647 1.766199 1.764462 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0800739 5.2794051 4.0663793 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7233671664 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001031 -0.009221 0.003260 Rot= 0.999998 0.000592 0.000020 -0.001734 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160979. 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) = -157.289991252 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043379690D-01 E2= -0.6029728193D-01 alpha-beta T2 = 0.1358038925D+00 E2= -0.4080281087D+00 beta-beta T2 = 0.2043379690D-01 E2= -0.6029728193D-01 ANorm= 0.1084744895D+01 E2 = -0.5286226725D+00 EUMP2 = -0.15781861392408D+03 IDoAtm=11111111111111 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=6143097. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=2.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.06D-05 Max=2.92D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.06D-06 Max=6.04D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.11D-08 Max=3.93D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.55D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.02D-10 Max=9.35D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.41D-10 Max=1.26D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-11 Max=1.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329421 -0.002823684 0.000157263 2 6 0.000933100 0.004275146 -0.000044624 3 6 -0.000613679 -0.004211395 -0.000865616 4 6 0.000137993 0.002804668 0.000274717 5 1 0.000021588 -0.000050300 0.000051238 6 1 0.000221394 0.000096021 0.000190433 7 1 -0.000218724 0.000094972 0.000034257 8 1 -0.000144233 -0.000453268 -0.000682773 9 1 -0.000383527 -0.000421224 0.000590848 10 1 0.000522280 0.000293963 -0.000379956 11 1 -0.000044444 0.000575475 0.000686159 12 1 -0.000290643 -0.000098288 -0.000063250 13 1 0.000149237 -0.000111170 0.000087007 14 1 0.000039079 0.000029083 -0.000035703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275146 RMS 0.001165518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811985 RMS 0.000645327 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.92D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 4.0363D+00 1.1753D+00 Trust test= 9.88D-01 RLast= 3.92D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00422 0.01212 0.03266 0.04306 Eigenvalues --- 0.04842 0.05438 0.05453 0.05623 0.05674 Eigenvalues --- 0.07648 0.09215 0.11255 0.12608 0.13195 Eigenvalues --- 0.15944 0.16000 0.16028 0.16170 0.16349 Eigenvalues --- 0.20968 0.26066 0.29515 0.30167 0.33720 Eigenvalues --- 0.33988 0.33992 0.34177 0.34299 0.34304 Eigenvalues --- 0.34373 0.34594 0.34942 0.35267 0.39102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06356672D-05 EMin= 4.18913694D-03 Quartic linear search produced a step of 0.15306. Iteration 1 RMS(Cart)= 0.00965942 RMS(Int)= 0.00013016 Iteration 2 RMS(Cart)= 0.00011088 RMS(Int)= 0.00009365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009365 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88801 0.00027 -0.00032 0.00105 0.00073 2.88873 R2 2.06458 -0.00018 -0.00005 -0.00067 -0.00073 2.06386 R3 2.06776 0.00012 0.00004 0.00051 0.00055 2.06832 R4 2.06757 -0.00003 -0.00001 -0.00009 -0.00010 2.06748 R5 2.92623 -0.00088 -0.00084 -0.00294 -0.00377 2.92245 R6 2.07197 -0.00001 0.00004 0.00044 0.00048 2.07245 R7 2.07020 -0.00002 0.00008 -0.00044 -0.00036 2.06984 R8 2.88841 0.00009 -0.00027 0.00038 0.00012 2.88853 R9 2.07162 0.00011 -0.00001 0.00097 0.00096 2.07258 R10 2.06987 0.00010 0.00003 0.00010 0.00012 2.06999 R11 2.06739 0.00005 -0.00004 0.00017 0.00013 2.06752 R12 2.06472 -0.00022 -0.00003 -0.00089 -0.00093 2.06379 R13 2.06789 0.00008 0.00006 0.00029 0.00035 2.06824 A1 1.94694 0.00030 -0.00029 -0.00034 -0.00063 1.94631 A2 1.95294 -0.00025 -0.00022 0.00118 0.00096 1.95390 A3 1.92160 0.00003 0.00033 -0.00024 0.00009 1.92169 A4 1.88305 0.00000 -0.00006 0.00030 0.00024 1.88329 A5 1.88056 -0.00018 0.00026 -0.00119 -0.00092 1.87963 A6 1.87576 0.00010 0.00000 0.00023 0.00023 1.87599 A7 2.02207 0.00024 -0.00091 0.00246 0.00136 2.02343 A8 1.88111 0.00106 -0.00956 0.00066 -0.00890 1.87221 A9 1.89888 -0.00084 0.01009 0.00247 0.01258 1.91147 A10 1.90474 -0.00033 0.00111 -0.00927 -0.00839 1.89635 A11 1.90416 -0.00016 -0.00075 0.00405 0.00310 1.90727 A12 1.84467 0.00003 0.00028 -0.00070 -0.00019 1.84448 A13 2.02130 0.00040 -0.00103 0.00345 0.00221 2.02351 A14 1.90512 -0.00037 0.00117 -0.00965 -0.00871 1.89641 A15 1.90439 -0.00022 -0.00072 0.00375 0.00284 1.90723 A16 1.88185 0.00097 -0.00945 -0.00033 -0.00978 1.87207 A17 1.89922 -0.00091 0.01014 0.00200 0.01216 1.91137 A18 1.84374 0.00011 0.00015 0.00050 0.00088 1.84462 A19 1.92246 -0.00006 0.00047 -0.00104 -0.00057 1.92189 A20 1.94720 0.00025 -0.00026 -0.00102 -0.00128 1.94592 A21 1.95317 -0.00032 -0.00019 0.00043 0.00025 1.95342 A22 1.88011 -0.00011 0.00019 -0.00053 -0.00034 1.87978 A23 1.87533 0.00017 -0.00006 0.00087 0.00080 1.87613 A24 1.88250 0.00007 -0.00014 0.00137 0.00122 1.88372 D1 -1.04725 -0.00049 0.00400 -0.00662 -0.00263 -1.04989 D2 1.09151 0.00008 -0.00309 -0.01654 -0.01950 1.07201 D3 3.08387 0.00023 -0.00216 -0.01577 -0.01806 3.06582 D4 1.06420 -0.00046 0.00356 -0.00565 -0.00210 1.06211 D5 -3.08022 0.00011 -0.00353 -0.01556 -0.01896 -3.09918 D6 -1.08786 0.00026 -0.00260 -0.01479 -0.01752 -1.10538 D7 -3.13419 -0.00048 0.00364 -0.00476 -0.00113 -3.13532 D8 -0.99543 0.00009 -0.00345 -0.01467 -0.01799 -1.01342 D9 0.99694 0.00024 -0.00252 -0.01391 -0.01655 0.98039 D10 0.34906 0.00281 0.00000 0.00000 0.00001 0.34907 D11 -1.77788 0.00154 0.01247 0.00558 0.01806 -1.75982 D12 2.49842 0.00173 0.01204 0.00819 0.02021 2.51863 D13 -1.77716 0.00150 0.01257 0.00467 0.01725 -1.75991 D14 2.37908 0.00023 0.02504 0.01024 0.03531 2.41438 D15 0.37219 0.00042 0.02461 0.01285 0.03746 0.40965 D16 2.49836 0.00173 0.01204 0.00834 0.02036 2.51872 D17 0.37141 0.00046 0.02450 0.01392 0.03842 0.40983 D18 -1.63547 0.00065 0.02408 0.01653 0.04057 -1.59490 D19 -3.13438 -0.00047 0.00361 -0.00451 -0.00091 -3.13529 D20 -1.04727 -0.00049 0.00400 -0.00653 -0.00254 -1.04980 D21 1.06383 -0.00045 0.00350 -0.00519 -0.00170 1.06213 D22 -0.99509 0.00008 -0.00340 -0.01502 -0.01829 -1.01338 D23 1.09203 0.00006 -0.00301 -0.01703 -0.01991 1.07212 D24 -3.08006 0.00010 -0.00352 -0.01569 -0.01907 -3.09913 D25 0.99673 0.00025 -0.00255 -0.01359 -0.01626 0.98047 D26 3.08385 0.00024 -0.00216 -0.01561 -0.01789 3.06596 D27 -1.08824 0.00028 -0.00266 -0.01427 -0.01705 -1.10529 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.035461 0.001800 NO RMS Displacement 0.009657 0.001200 NO Predicted change in Energy=-6.655770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104755 -0.121353 -0.097526 2 6 0 0.095764 0.062536 1.406718 3 6 0 1.550861 -0.062513 1.915349 4 6 0 2.644841 0.121323 0.863751 5 1 0 3.631285 0.007754 1.323156 6 1 0 2.562336 -0.620602 0.066600 7 1 0 2.607912 1.114305 0.404975 8 1 0 1.684903 -1.058912 2.353658 9 1 0 1.709268 0.645756 2.735803 10 1 0 -0.282088 1.058861 1.666150 11 1 0 -0.539283 -0.645595 1.949839 12 1 0 0.456242 0.620469 -0.670035 13 1 0 0.209876 -1.114244 -0.433853 14 1 0 -1.162594 -0.007785 -0.352570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528650 0.000000 3 C 2.606950 1.546496 0.000000 4 C 2.922879 2.606926 1.528544 0.000000 5 H 3.999125 3.536933 2.164207 1.094085 0.000000 6 H 2.718374 2.889043 2.180004 1.092113 1.765338 7 H 3.022899 2.901826 2.187119 1.094464 1.764881 8 H 3.176507 2.163262 1.096765 2.129380 2.447062 9 H 3.450636 2.170255 1.095392 2.157523 2.469163 10 H 2.129531 1.096695 2.163165 3.176435 4.066566 11 H 2.157626 1.095315 2.170224 3.450564 4.267696 12 H 1.092146 2.180398 2.889441 2.718752 3.798570 13 H 1.094505 2.187586 2.902262 3.023154 4.006495 14 H 1.094061 2.164140 3.536847 3.999084 5.078344 6 7 8 9 10 6 H 0.000000 7 H 1.768184 0.000000 8 H 2.488502 3.061402 0.000000 9 H 3.075066 2.541626 1.747146 0.000000 10 H 3.670137 3.153687 2.970974 2.297894 0.000000 11 H 3.628671 3.922842 2.298021 2.709484 1.746940 12 H 2.553139 2.455444 3.670511 3.629111 2.488991 13 H 2.455240 3.379444 3.154201 3.923327 3.061768 14 H 3.798204 4.006205 4.066543 4.267641 2.447091 11 12 13 14 11 H 0.000000 12 H 3.075342 0.000000 13 H 2.542215 1.767967 0.000000 14 H 2.469090 1.765253 1.764804 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0893189 5.2757985 4.0653452 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7319064756 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000016 -0.002281 -0.000047 Rot= 1.000000 0.000167 -0.000015 -0.000431 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161063. 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) = -157.290043348 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043507036D-01 E2= -0.6030363117D-01 alpha-beta T2 = 0.1357940505D+00 E2= -0.4080273394D+00 beta-beta T2 = 0.2043507036D-01 E2= -0.6030363117D-01 ANorm= 0.1084741532D+01 E2 = -0.5286346018D+00 EUMP2 = -0.15781867794973D+03 IDoAtm=11111111111111 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=6143097. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.07D-05 Max=2.91D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.11D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-07 Max=2.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-08 Max=3.66D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-09 Max=5.71D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.06D-10 Max=9.26D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.38D-10 Max=1.10D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-11 Max=1.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574041 -0.004303909 0.000680683 2 6 0.000905228 0.008007869 -0.000575842 3 6 -0.000338825 -0.008036138 -0.000881561 4 6 0.000000070 0.004311990 0.000896458 5 1 -0.000018345 0.000018361 -0.000000754 6 1 0.000017992 -0.000013494 -0.000030503 7 1 -0.000011027 0.000011632 -0.000059191 8 1 0.000091184 -0.000078414 0.000085729 9 1 0.000000897 -0.000131406 -0.000090017 10 1 -0.000140196 0.000124504 -0.000009023 11 1 0.000032323 0.000083923 -0.000062299 12 1 0.000002172 0.000030396 0.000019077 13 1 0.000038649 -0.000008040 0.000027330 14 1 -0.000006081 -0.000017275 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036138 RMS 0.002009300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897585 RMS 0.000836013 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 3 out of 19 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= -6.40D-05 DEPred=-6.66D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.0363D+00 3.2670D-01 Trust test= 9.62D-01 RLast= 1.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00400 0.00422 0.01289 0.03253 0.04312 Eigenvalues --- 0.04842 0.05437 0.05456 0.05628 0.05679 Eigenvalues --- 0.07661 0.09291 0.11221 0.12622 0.13217 Eigenvalues --- 0.15875 0.16000 0.16018 0.16156 0.16353 Eigenvalues --- 0.21023 0.26352 0.29514 0.30288 0.33718 Eigenvalues --- 0.33988 0.34008 0.34174 0.34300 0.34363 Eigenvalues --- 0.34377 0.34594 0.34948 0.35271 0.39019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.94826807D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98222 0.01778 Iteration 1 RMS(Cart)= 0.00212141 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88873 -0.00013 -0.00001 -0.00036 -0.00038 2.88835 R2 2.06386 0.00001 0.00001 0.00000 0.00001 2.06387 R3 2.06832 0.00001 -0.00001 0.00004 0.00003 2.06834 R4 2.06748 0.00000 0.00000 0.00001 0.00001 2.06749 R5 2.92245 0.00005 0.00007 0.00013 0.00019 2.92265 R6 2.07245 0.00016 -0.00001 0.00048 0.00047 2.07292 R7 2.06984 -0.00010 0.00001 -0.00032 -0.00032 2.06953 R8 2.88853 -0.00004 0.00000 -0.00015 -0.00015 2.88838 R9 2.07258 0.00012 -0.00002 0.00036 0.00034 2.07293 R10 2.06999 -0.00015 0.00000 -0.00046 -0.00046 2.06953 R11 2.06752 -0.00002 0.00000 -0.00005 -0.00005 2.06747 R12 2.06379 0.00003 0.00002 0.00007 0.00009 2.06388 R13 2.06824 0.00004 -0.00001 0.00013 0.00012 2.06836 A1 1.94631 -0.00003 0.00001 -0.00028 -0.00027 1.94603 A2 1.95390 -0.00005 -0.00002 -0.00026 -0.00028 1.95362 A3 1.92169 0.00002 0.00000 0.00021 0.00021 1.92190 A4 1.88329 0.00003 0.00000 0.00012 0.00011 1.88340 A5 1.87963 0.00001 0.00002 0.00008 0.00010 1.87973 A6 1.87599 0.00002 0.00000 0.00016 0.00015 1.87614 A7 2.02343 -0.00015 -0.00002 -0.00051 -0.00053 2.02290 A8 1.87221 0.00151 0.00016 -0.00054 -0.00039 1.87183 A9 1.91147 -0.00146 -0.00022 0.00021 -0.00001 1.91146 A10 1.89635 0.00010 0.00015 0.00097 0.00112 1.89747 A11 1.90727 0.00010 -0.00006 0.00013 0.00007 1.90734 A12 1.84448 -0.00006 0.00000 -0.00025 -0.00024 1.84424 A13 2.02351 -0.00019 -0.00004 -0.00063 -0.00066 2.02285 A14 1.89641 0.00010 0.00015 0.00089 0.00104 1.89745 A15 1.90723 0.00011 -0.00005 0.00015 0.00010 1.90733 A16 1.87207 0.00154 0.00017 -0.00031 -0.00014 1.87193 A17 1.91137 -0.00144 -0.00022 0.00036 0.00015 1.91152 A18 1.84462 -0.00007 -0.00002 -0.00046 -0.00047 1.84415 A19 1.92189 -0.00001 0.00001 0.00001 0.00002 1.92190 A20 1.94592 0.00003 0.00002 0.00015 0.00017 1.94610 A21 1.95342 0.00003 0.00000 0.00029 0.00028 1.95370 A22 1.87978 0.00000 0.00001 -0.00010 -0.00009 1.87968 A23 1.87613 0.00000 -0.00001 -0.00001 -0.00003 1.87610 A24 1.88372 -0.00004 -0.00002 -0.00035 -0.00037 1.88335 D1 -1.04989 -0.00080 0.00005 -0.00365 -0.00360 -1.05348 D2 1.07201 0.00039 0.00035 -0.00314 -0.00280 1.06921 D3 3.06582 0.00039 0.00032 -0.00361 -0.00329 3.06253 D4 1.06211 -0.00081 0.00004 -0.00388 -0.00384 1.05826 D5 -3.09918 0.00037 0.00034 -0.00338 -0.00304 -3.10222 D6 -1.10538 0.00037 0.00031 -0.00384 -0.00353 -1.10891 D7 -3.13532 -0.00080 0.00002 -0.00371 -0.00368 -3.13900 D8 -1.01342 0.00038 0.00032 -0.00320 -0.00288 -1.01630 D9 0.98039 0.00038 0.00029 -0.00367 -0.00337 0.97701 D10 0.34907 0.00390 0.00000 0.00000 0.00000 0.34907 D11 -1.75982 0.00193 -0.00032 0.00016 -0.00016 -1.75999 D12 2.51863 0.00191 -0.00036 0.00014 -0.00022 2.51841 D13 -1.75991 0.00195 -0.00031 0.00032 0.00001 -1.75990 D14 2.41438 -0.00002 -0.00063 0.00047 -0.00016 2.41423 D15 0.40965 -0.00004 -0.00067 0.00046 -0.00021 0.40944 D16 2.51872 0.00190 -0.00036 0.00001 -0.00035 2.51837 D17 0.40983 -0.00006 -0.00068 0.00017 -0.00051 0.40932 D18 -1.59490 -0.00008 -0.00072 0.00015 -0.00057 -1.59547 D19 -3.13529 -0.00080 0.00002 -0.00373 -0.00371 -3.13901 D20 -1.04980 -0.00080 0.00005 -0.00376 -0.00371 -1.05351 D21 1.06213 -0.00081 0.00003 -0.00390 -0.00387 1.05826 D22 -1.01338 0.00038 0.00033 -0.00324 -0.00291 -1.01629 D23 1.07212 0.00038 0.00035 -0.00326 -0.00291 1.06921 D24 -3.09913 0.00037 0.00034 -0.00341 -0.00307 -3.10220 D25 0.98047 0.00039 0.00029 -0.00376 -0.00347 0.97700 D26 3.06596 0.00039 0.00032 -0.00378 -0.00346 3.06250 D27 -1.10529 0.00038 0.00030 -0.00393 -0.00362 -1.10891 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007303 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-9.781339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104113 -0.120332 -0.097246 2 6 0 0.095664 0.063111 1.406949 3 6 0 1.550749 -0.063128 1.915630 4 6 0 2.644130 0.120343 0.863463 5 1 0 3.630857 0.009809 1.322940 6 1 0 2.563092 -0.623592 0.067973 7 1 0 2.605314 1.112087 0.402016 8 1 0 1.685121 -1.059593 2.354145 9 1 0 1.709770 0.644774 2.735957 10 1 0 -0.282639 1.059596 1.666160 11 1 0 -0.539811 -0.644826 1.949484 12 1 0 0.454908 0.623615 -0.668941 13 1 0 0.213740 -1.112082 -0.433958 14 1 0 -1.162214 -0.009782 -0.352558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528452 0.000000 3 C 2.606436 1.546598 0.000000 4 C 2.921254 2.606402 1.528462 0.000000 5 H 3.997983 3.536593 2.164128 1.094060 0.000000 6 H 2.719292 2.890090 2.180090 1.092159 1.765293 7 H 3.018131 2.899756 2.187296 1.094530 1.764895 8 H 3.176931 2.164259 1.096947 2.129337 2.448039 9 H 3.450014 2.170238 1.095148 2.157380 2.467868 10 H 2.129250 1.096945 2.164269 3.176869 4.066363 11 H 2.157320 1.095147 2.170244 3.449986 4.267971 12 H 1.092152 2.180032 2.890068 2.719235 3.798816 13 H 1.094520 2.187226 2.899734 3.018106 4.002751 14 H 1.094067 2.164125 3.536622 3.997986 5.077520 6 7 8 9 10 6 H 0.000000 7 H 1.768035 0.000000 8 H 2.487471 3.061659 0.000000 9 H 3.074906 2.543159 1.746784 0.000000 10 H 3.672262 3.152950 2.972603 2.299182 0.000000 11 H 3.628848 3.920869 2.299153 2.709654 1.746844 12 H 2.557930 2.451490 3.672283 3.628837 2.487319 13 H 2.451532 3.371262 3.152972 3.920843 3.061548 14 H 3.798883 4.002780 4.066407 4.267982 2.447948 11 12 13 14 11 H 0.000000 12 H 3.074827 0.000000 13 H 2.543023 1.768056 0.000000 14 H 2.467806 1.765325 1.764920 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0862488 5.2796269 4.0673023 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7444276498 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000092 0.000737 0.000155 Rot= 1.000000 -0.000051 -0.000004 0.000136 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6161063. 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) = -157.290040941 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043508726D-01 E2= -0.6030472586D-01 alpha-beta T2 = 0.1357925706D+00 E2= -0.4080284978D+00 beta-beta T2 = 0.2043508726D-01 E2= -0.6030472586D-01 ANorm= 0.1084740865D+01 E2 = -0.5286379495D+00 EUMP2 = -0.15781867889027D+03 IDoAtm=11111111111111 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=6143181. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.07D-05 Max=2.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.10D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-07 Max=2.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.21D-08 Max=3.63D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.69D-09 Max=5.76D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.07D-10 Max=9.23D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.37D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.78D-11 Max=1.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574693 -0.004346738 0.000583742 2 6 0.000893798 0.008054772 -0.000491210 3 6 -0.000401338 -0.008051620 -0.000949177 4 6 0.000095329 0.004343762 0.000815554 5 1 0.000004749 0.000004407 0.000001307 6 1 0.000000954 -0.000001368 0.000002600 7 1 -0.000003079 -0.000010508 0.000010554 8 1 -0.000029609 0.000001618 -0.000001131 9 1 0.000020361 0.000012317 0.000007014 10 1 0.000021574 -0.000004356 0.000031626 11 1 -0.000022160 -0.000005010 0.000000919 12 1 -0.000003787 0.000000359 -0.000008161 13 1 -0.000004552 0.000007222 -0.000001734 14 1 0.000002453 -0.000004859 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054772 RMS 0.002017316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923818 RMS 0.000839390 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 3 out of 19 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= -9.41D-07 DEPred=-9.78D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.46D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00365 0.00422 0.01277 0.03255 0.04317 Eigenvalues --- 0.04836 0.05447 0.05455 0.05627 0.05690 Eigenvalues --- 0.07642 0.09386 0.12066 0.12624 0.13337 Eigenvalues --- 0.15965 0.16001 0.16015 0.16206 0.16361 Eigenvalues --- 0.21212 0.26418 0.29462 0.30994 0.33682 Eigenvalues --- 0.33988 0.34016 0.34148 0.34299 0.34371 Eigenvalues --- 0.34406 0.34599 0.35255 0.35517 0.38732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.44646707D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95995 0.03922 0.00084 Iteration 1 RMS(Cart)= 0.00020225 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 0.00003 0.00001 0.00009 0.00010 2.88846 R2 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 R3 2.06834 -0.00001 0.00000 -0.00002 -0.00002 2.06832 R4 2.06749 0.00000 0.00000 -0.00001 -0.00001 2.06748 R5 2.92265 -0.00003 0.00000 -0.00006 -0.00007 2.92258 R6 2.07292 0.00000 -0.00002 0.00002 0.00000 2.07292 R7 2.06953 0.00002 0.00001 0.00003 0.00004 2.06957 R8 2.88838 0.00002 0.00001 0.00007 0.00007 2.88845 R9 2.07293 -0.00001 -0.00001 0.00001 -0.00001 2.07292 R10 2.06953 0.00002 0.00002 0.00002 0.00004 2.06957 R11 2.06747 0.00000 0.00000 0.00001 0.00001 2.06748 R12 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R13 2.06836 -0.00001 -0.00001 -0.00004 -0.00004 2.06832 A1 1.94603 0.00001 0.00001 0.00010 0.00011 1.94615 A2 1.95362 0.00000 0.00001 -0.00003 -0.00002 1.95360 A3 1.92190 0.00000 -0.00001 0.00001 0.00000 1.92190 A4 1.88340 -0.00001 0.00000 -0.00001 -0.00001 1.88339 A5 1.87973 -0.00001 0.00000 -0.00003 -0.00003 1.87970 A6 1.87614 -0.00001 -0.00001 -0.00005 -0.00005 1.87609 A7 2.02290 0.00000 0.00002 -0.00006 -0.00004 2.02286 A8 1.87183 0.00157 0.00002 0.00025 0.00028 1.87210 A9 1.91146 -0.00152 -0.00001 -0.00008 -0.00009 1.91137 A10 1.89747 -0.00006 -0.00004 -0.00015 -0.00018 1.89728 A11 1.90734 0.00008 -0.00001 0.00011 0.00011 1.90745 A12 1.84424 -0.00002 0.00001 -0.00008 -0.00007 1.84417 A13 2.02285 0.00002 0.00002 -0.00001 0.00001 2.02286 A14 1.89745 -0.00006 -0.00003 -0.00012 -0.00015 1.89730 A15 1.90733 0.00008 -0.00001 0.00014 0.00013 1.90746 A16 1.87193 0.00155 0.00001 0.00015 0.00016 1.87209 A17 1.91152 -0.00153 -0.00002 -0.00015 -0.00016 1.91136 A18 1.84415 -0.00001 0.00002 0.00000 0.00001 1.84416 A19 1.92190 0.00000 0.00000 0.00001 0.00001 1.92192 A20 1.94610 0.00000 -0.00001 0.00005 0.00004 1.94614 A21 1.95370 -0.00001 -0.00001 -0.00010 -0.00011 1.95359 A22 1.87968 0.00000 0.00000 0.00002 0.00002 1.87970 A23 1.87610 0.00000 0.00000 -0.00001 -0.00001 1.87609 A24 1.88335 0.00001 0.00001 0.00003 0.00005 1.88339 D1 -1.05348 -0.00076 0.00015 -0.00047 -0.00032 -1.05380 D2 1.06921 0.00036 0.00013 -0.00050 -0.00038 1.06884 D3 3.06253 0.00040 0.00015 -0.00051 -0.00036 3.06217 D4 1.05826 -0.00075 0.00016 -0.00043 -0.00027 1.05799 D5 -3.10222 0.00036 0.00014 -0.00046 -0.00033 -3.10255 D6 -1.10891 0.00040 0.00016 -0.00047 -0.00031 -1.10922 D7 -3.13900 -0.00076 0.00015 -0.00050 -0.00036 -3.13936 D8 -1.01630 0.00036 0.00013 -0.00054 -0.00041 -1.01671 D9 0.97701 0.00039 0.00015 -0.00054 -0.00040 0.97662 D10 0.34907 0.00392 0.00000 0.00000 0.00000 0.34907 D11 -1.75999 0.00193 -0.00001 -0.00009 -0.00010 -1.76008 D12 2.51841 0.00194 -0.00001 -0.00009 -0.00010 2.51831 D13 -1.75990 0.00193 -0.00001 -0.00017 -0.00019 -1.76009 D14 2.41423 -0.00007 -0.00002 -0.00026 -0.00029 2.41394 D15 0.40944 -0.00006 -0.00002 -0.00027 -0.00029 0.40915 D16 2.51837 0.00194 0.00000 -0.00006 -0.00006 2.51831 D17 0.40932 -0.00005 -0.00001 -0.00015 -0.00016 0.40916 D18 -1.59547 -0.00004 -0.00001 -0.00015 -0.00016 -1.59563 D19 -3.13901 -0.00076 0.00015 -0.00050 -0.00035 -3.13936 D20 -1.05351 -0.00076 0.00015 -0.00044 -0.00028 -1.05380 D21 1.05826 -0.00076 0.00016 -0.00043 -0.00027 1.05799 D22 -1.01629 0.00036 0.00013 -0.00055 -0.00042 -1.01671 D23 1.06921 0.00036 0.00013 -0.00049 -0.00035 1.06885 D24 -3.10220 0.00036 0.00014 -0.00048 -0.00034 -3.10255 D25 0.97700 0.00039 0.00015 -0.00055 -0.00040 0.97660 D26 3.06250 0.00040 0.00015 -0.00049 -0.00033 3.06216 D27 -1.10891 0.00040 0.00016 -0.00048 -0.00032 -1.10924 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.983905D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5466 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4996 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9344 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.117 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9109 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7006 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9036 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.2477 -DE/DX = 0.0016 ! ! A9 A(1,2,11) 109.5184 -DE/DX = -0.0015 ! ! A10 A(3,2,10) 108.7169 -DE/DX = -0.0001 ! ! A11 A(3,2,11) 109.2826 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.6672 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9005 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.716 -DE/DX = -0.0001 ! ! A15 A(2,3,9) 109.282 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.2536 -DE/DX = 0.0016 ! ! A17 A(4,3,9) 109.5223 -DE/DX = -0.0015 ! ! A18 A(8,3,9) 105.6618 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.117 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5031 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9386 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6978 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4928 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9079 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.3602 -DE/DX = -0.0008 ! ! D2 D(12,1,2,10) 61.2614 -DE/DX = 0.0004 ! ! D3 D(12,1,2,11) 175.4699 -DE/DX = 0.0004 ! ! D4 D(13,1,2,3) 60.6341 -DE/DX = -0.0008 ! ! D5 D(13,1,2,10) -177.7443 -DE/DX = 0.0004 ! ! D6 D(13,1,2,11) -63.5357 -DE/DX = 0.0004 ! ! D7 D(14,1,2,3) -179.8515 -DE/DX = -0.0008 ! ! D8 D(14,1,2,10) -58.2299 -DE/DX = 0.0004 ! ! D9 D(14,1,2,11) 55.9786 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 20.0001 -DE/DX = 0.0039 ! ! D11 D(1,2,3,8) -100.8398 -DE/DX = 0.0019 ! ! D12 D(1,2,3,9) 144.2944 -DE/DX = 0.0019 ! ! D13 D(10,2,3,4) -100.835 -DE/DX = 0.0019 ! ! D14 D(10,2,3,8) 138.3251 -DE/DX = -0.0001 ! ! D15 D(10,2,3,9) 23.4593 -DE/DX = -0.0001 ! ! D16 D(11,2,3,4) 144.292 -DE/DX = 0.0019 ! ! D17 D(11,2,3,8) 23.4521 -DE/DX = -0.0001 ! ! D18 D(11,2,3,9) -91.4137 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8519 -DE/DX = -0.0008 ! ! D20 D(2,3,4,6) -60.3619 -DE/DX = -0.0008 ! ! D21 D(2,3,4,7) 60.634 -DE/DX = -0.0008 ! ! D22 D(8,3,4,5) -58.229 -DE/DX = 0.0004 ! ! D23 D(8,3,4,6) 61.261 -DE/DX = 0.0004 ! ! D24 D(8,3,4,7) -177.7431 -DE/DX = 0.0004 ! ! D25 D(9,3,4,5) 55.9781 -DE/DX = 0.0004 ! ! D26 D(9,3,4,6) 175.4682 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -63.536 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02346732 RMS(Int)= 0.01770433 Iteration 2 RMS(Cart)= 0.00034257 RMS(Int)= 0.01770273 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.01770273 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01770273 Iteration 1 RMS(Cart)= 0.01547543 RMS(Int)= 0.01165607 Iteration 2 RMS(Cart)= 0.01020122 RMS(Int)= 0.01290031 Iteration 3 RMS(Cart)= 0.00672120 RMS(Int)= 0.01482906 Iteration 4 RMS(Cart)= 0.00442747 RMS(Int)= 0.01641903 Iteration 5 RMS(Cart)= 0.00291630 RMS(Int)= 0.01756629 Iteration 6 RMS(Cart)= 0.00192087 RMS(Int)= 0.01835681 Iteration 7 RMS(Cart)= 0.00126521 RMS(Int)= 0.01889061 Iteration 8 RMS(Cart)= 0.00083335 RMS(Int)= 0.01924739 Iteration 9 RMS(Cart)= 0.00054890 RMS(Int)= 0.01948451 Iteration 10 RMS(Cart)= 0.00036154 RMS(Int)= 0.01964157 Iteration 11 RMS(Cart)= 0.00023814 RMS(Int)= 0.01974540 Iteration 12 RMS(Cart)= 0.00015685 RMS(Int)= 0.01981395 Iteration 13 RMS(Cart)= 0.00010331 RMS(Int)= 0.01985917 Iteration 14 RMS(Cart)= 0.00006805 RMS(Int)= 0.01988898 Iteration 15 RMS(Cart)= 0.00004482 RMS(Int)= 0.01990863 Iteration 16 RMS(Cart)= 0.00002952 RMS(Int)= 0.01992158 Iteration 17 RMS(Cart)= 0.00001945 RMS(Int)= 0.01993011 Iteration 18 RMS(Cart)= 0.00001281 RMS(Int)= 0.01993573 Iteration 19 RMS(Cart)= 0.00000844 RMS(Int)= 0.01993943 Iteration 20 RMS(Cart)= 0.00000556 RMS(Int)= 0.01994187 Iteration 21 RMS(Cart)= 0.00000366 RMS(Int)= 0.01994348 Iteration 22 RMS(Cart)= 0.00000241 RMS(Int)= 0.01994454 Iteration 23 RMS(Cart)= 0.00000159 RMS(Int)= 0.01994524 Iteration 24 RMS(Cart)= 0.00000105 RMS(Int)= 0.01994569 Iteration 25 RMS(Cart)= 0.00000069 RMS(Int)= 0.01994600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123893 -0.161208 -0.095757 2 6 0 0.105223 0.103050 1.392426 3 6 0 1.552306 -0.103052 1.898293 4 6 0 2.658684 0.161209 0.876973 5 1 0 3.639749 0.019605 1.340146 6 1 0 2.590802 -0.521925 0.027184 7 1 0 2.622169 1.184649 0.489974 8 1 0 1.634949 -1.112469 2.319964 9 1 0 1.748400 0.582215 2.729877 10 1 0 -0.222118 1.112468 1.670787 11 1 0 -0.566244 -0.582224 1.920731 12 1 0 0.458631 0.521928 -0.718182 13 1 0 0.145769 -1.184647 -0.375735 14 1 0 -1.179858 -0.019600 -0.344664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528730 0.000000 3 C 2.605621 1.546748 0.000000 4 C 2.965281 2.605616 1.528726 0.000000 5 H 4.032309 3.535898 2.164254 1.094107 0.000000 6 H 2.741313 2.903890 2.180592 1.092438 1.765620 7 H 3.113722 2.884318 2.187725 1.094775 1.765103 8 H 3.135942 2.162839 1.097068 2.180026 2.502171 9 H 3.470211 2.172189 1.095250 2.106921 2.413521 10 H 2.180040 1.097070 2.162828 3.135930 4.027119 11 H 2.106930 1.095251 2.172180 3.470200 4.288317 12 H 1.092438 2.180601 2.903906 2.741327 3.822114 13 H 1.094775 2.187738 2.884337 3.113735 4.074601 14 H 1.094106 2.164245 3.535893 4.032306 5.105755 6 7 8 9 10 6 H 0.000000 7 H 1.768489 0.000000 8 H 2.553281 3.098422 0.000000 9 H 3.038637 2.478621 1.747241 0.000000 10 H 3.644885 3.080502 2.969928 2.299082 0.000000 11 H 3.681860 3.915978 2.299086 2.714445 1.747249 12 H 2.488242 2.565100 3.644902 3.681881 2.553298 13 H 2.565099 3.534908 3.080530 3.915999 3.098440 14 H 3.822103 4.074585 4.027126 4.288318 2.502176 11 12 13 14 11 H 0.000000 12 H 3.038648 0.000000 13 H 2.478635 1.768488 0.000000 14 H 2.413521 1.765619 1.765102 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2563777 5.1662844 4.0492668 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5406944800 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.69D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.001662 -0.010419 -0.004684 Rot= 0.999998 0.000687 0.000001 -0.001963 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160965. 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) = -157.290321984 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2044568995D-01 E2= -0.6031061215D-01 alpha-beta T2 = 0.1358544426D+00 E2= -0.4080562923D+00 beta-beta T2 = 0.2044568995D-01 E2= -0.6031061215D-01 ANorm= 0.1084779158D+01 E2 = -0.5286775166D+00 EUMP2 = -0.15781899950029D+03 IDoAtm=11111111111111 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=6143101. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.08D-05 Max=2.95D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-06 Max=5.90D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-06 Max=1.65D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.09D-07 Max=2.35D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.55D-08 Max=4.35D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.07D-09 Max=6.80D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.32D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.44D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-11 Max=1.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001506626 0.004058736 -0.000739113 2 6 0.000122746 -0.002666287 0.001628321 3 6 -0.001107120 0.002664688 0.001198269 4 6 -0.000718091 -0.004057546 -0.001519408 5 1 -0.000005429 -0.000029560 -0.000118557 6 1 0.000861638 0.000205858 -0.000847174 7 1 -0.001354801 -0.000185965 0.000774179 8 1 0.004134494 -0.000311550 -0.004045352 9 1 -0.004488506 -0.001559544 0.003621050 10 1 -0.000715144 0.000310307 -0.005741824 11 1 0.001254141 0.001560701 0.005627498 12 1 -0.000145933 -0.000205562 -0.001198619 13 1 0.000577558 0.000186352 0.001451127 14 1 0.000077820 0.000029374 -0.000090396 ------------------------------------------------------------------- Cartesian Forces: Max 0.005741824 RMS 0.002207088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094882 RMS 0.001893396 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.00422 0.01282 0.03252 0.04326 Eigenvalues --- 0.04847 0.05446 0.05455 0.05628 0.05691 Eigenvalues --- 0.07635 0.09305 0.12043 0.12608 0.13354 Eigenvalues --- 0.15954 0.16001 0.16023 0.16204 0.16366 Eigenvalues --- 0.21203 0.26303 0.29456 0.30988 0.33680 Eigenvalues --- 0.33988 0.34018 0.34145 0.34299 0.34371 Eigenvalues --- 0.34403 0.34599 0.35251 0.35515 0.38715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10460675D-03 EMin= 3.64641151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03856341 RMS(Int)= 0.00139549 Iteration 2 RMS(Cart)= 0.00150327 RMS(Int)= 0.00041782 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00041782 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88888 -0.00044 0.00000 -0.00104 -0.00104 2.88784 R2 2.06441 0.00048 0.00000 -0.00049 -0.00049 2.06392 R3 2.06883 -0.00040 0.00000 0.00015 0.00015 2.06898 R4 2.06756 -0.00005 0.00000 -0.00018 -0.00018 2.06738 R5 2.92293 -0.00238 0.00000 -0.00896 -0.00896 2.91397 R6 2.07316 -0.00096 0.00000 0.00032 0.00032 2.07349 R7 2.06972 0.00097 0.00000 0.00089 0.00089 2.07062 R8 2.88887 -0.00044 0.00000 -0.00114 -0.00114 2.88774 R9 2.07316 -0.00096 0.00000 0.00044 0.00044 2.07360 R10 2.06972 0.00097 0.00000 0.00104 0.00104 2.07076 R11 2.06756 -0.00005 0.00000 -0.00012 -0.00012 2.06744 R12 2.06441 0.00048 0.00000 -0.00062 -0.00062 2.06379 R13 2.06882 -0.00040 0.00000 -0.00004 -0.00004 2.06878 A1 1.94618 0.00203 0.00000 0.00131 0.00131 1.94749 A2 1.95372 -0.00257 0.00000 -0.00439 -0.00438 1.94934 A3 1.92169 0.00029 0.00000 0.00288 0.00288 1.92458 A4 1.88339 0.00011 0.00000 -0.00017 -0.00017 1.88322 A5 1.87978 -0.00070 0.00000 -0.00033 -0.00033 1.87944 A6 1.87606 0.00087 0.00000 0.00075 0.00076 1.87682 A7 2.02146 -0.00279 0.00000 -0.00730 -0.00806 2.01340 A8 1.94049 -0.00335 0.00000 -0.05525 -0.05522 1.88528 A9 1.84370 0.00509 0.00000 0.06449 0.06484 1.90854 A10 1.89523 0.00418 0.00000 0.00514 0.00395 1.89918 A11 1.90969 -0.00260 0.00000 -0.00655 -0.00714 1.90255 A12 1.84458 -0.00045 0.00000 0.00213 0.00314 1.84771 A13 2.02146 -0.00279 0.00000 -0.00642 -0.00718 2.01428 A14 1.89524 0.00418 0.00000 0.00596 0.00480 1.90004 A15 1.90970 -0.00260 0.00000 -0.00593 -0.00655 1.90315 A16 1.94048 -0.00335 0.00000 -0.05622 -0.05616 1.88432 A17 1.84369 0.00509 0.00000 0.06356 0.06389 1.90758 A18 1.84457 -0.00045 0.00000 0.00157 0.00258 1.84715 A19 1.92171 0.00028 0.00000 0.00338 0.00338 1.92509 A20 1.94618 0.00203 0.00000 0.00040 0.00040 1.94657 A21 1.95371 -0.00257 0.00000 -0.00546 -0.00546 1.94825 A22 1.87978 -0.00070 0.00000 0.00005 0.00004 1.87982 A23 1.87606 0.00087 0.00000 0.00108 0.00108 1.87714 A24 1.88339 0.00011 0.00000 0.00072 0.00071 1.88411 D1 -1.08787 -0.00041 0.00000 0.01302 0.01287 -1.07501 D2 1.08614 0.00022 0.00000 -0.03301 -0.03236 1.05378 D3 3.07891 0.00088 0.00000 -0.02157 -0.02206 3.05685 D4 1.02404 -0.00063 0.00000 0.01065 0.01050 1.03454 D5 -3.08513 -0.00001 0.00000 -0.03538 -0.03473 -3.11986 D6 -1.09236 0.00065 0.00000 -0.02394 -0.02443 -1.11679 D7 3.10978 -0.00102 0.00000 0.01069 0.01053 3.12031 D8 -0.99940 -0.00039 0.00000 -0.03535 -0.03470 -1.03410 D9 0.99338 0.00027 0.00000 -0.02390 -0.02440 0.96898 D10 0.52360 -0.00269 0.00000 0.00000 0.00000 0.52359 D11 -1.67360 0.00045 0.00000 0.07575 0.07587 -1.59773 D12 2.60423 0.00010 0.00000 0.07381 0.07371 2.67794 D13 -1.67361 0.00045 0.00000 0.07580 0.07590 -1.59771 D14 2.41238 0.00359 0.00000 0.15155 0.15177 2.56415 D15 0.40703 0.00324 0.00000 0.14961 0.14961 0.55664 D16 2.60423 0.00010 0.00000 0.07397 0.07386 2.67809 D17 0.40704 0.00324 0.00000 0.14972 0.14973 0.55677 D18 -1.59831 0.00289 0.00000 0.14778 0.14757 -1.45075 D19 3.10978 -0.00102 0.00000 0.01055 0.01041 3.12018 D20 -1.08787 -0.00041 0.00000 0.01310 0.01295 -1.07491 D21 1.02404 -0.00063 0.00000 0.01047 0.01033 1.03437 D22 -0.99939 -0.00039 0.00000 -0.03449 -0.03384 -1.03323 D23 1.08615 0.00022 0.00000 -0.03194 -0.03129 1.05486 D24 -3.08513 -0.00001 0.00000 -0.03456 -0.03391 -3.11904 D25 0.99337 0.00027 0.00000 -0.02468 -0.02519 0.96818 D26 3.07891 0.00088 0.00000 -0.02214 -0.02264 3.05627 D27 -1.09237 0.00065 0.00000 -0.02476 -0.02526 -1.11764 Item Value Threshold Converged? Maximum Force 0.004138 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.124549 0.001800 NO RMS Displacement 0.038817 0.001200 NO Predicted change in Energy=-1.767970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111683 -0.169050 -0.089853 2 6 0 0.104841 0.100243 1.398747 3 6 0 1.548222 -0.100095 1.903031 4 6 0 2.645545 0.168986 0.874126 5 1 0 3.631966 0.023493 1.324385 6 1 0 2.567756 -0.506247 0.019310 7 1 0 2.602664 1.196114 0.497762 8 1 0 1.660733 -1.133142 2.255484 9 1 0 1.711540 0.534846 2.781069 10 1 0 -0.201832 1.133394 1.604878 11 1 0 -0.569181 -0.534821 1.984407 12 1 0 0.481498 0.505908 -0.710678 13 1 0 0.156248 -1.196083 -0.358413 14 1 0 -1.163750 -0.023547 -0.352240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528180 0.000000 3 C 2.594538 1.542007 0.000000 4 C 2.940379 2.595213 1.528125 0.000000 5 H 4.006501 3.528743 2.166124 1.094041 0.000000 6 H 2.702778 2.887321 2.180094 1.092109 1.765329 7 H 3.094615 2.872599 2.183296 1.094752 1.765731 8 H 3.093790 2.162414 1.097301 2.138584 2.467895 9 H 3.473011 2.163602 1.095798 2.154681 2.464030 10 H 2.139299 1.097242 2.161730 3.093806 4.001070 11 H 2.155377 1.095723 2.163101 3.473116 4.289170 12 H 1.092179 2.180851 2.887319 2.703372 3.781488 13 H 1.094856 2.184198 2.872788 3.095023 4.049665 14 H 1.094012 2.165780 3.528016 4.006466 5.080568 6 7 8 9 10 6 H 0.000000 7 H 1.768663 0.000000 8 H 2.493223 3.066309 0.000000 9 H 3.073157 2.538674 1.749573 0.000000 10 H 3.587905 3.015764 3.004933 2.324366 0.000000 11 H 3.701729 3.907281 2.324648 2.642073 1.749837 12 H 2.431010 2.536938 3.588202 3.702180 2.494490 13 H 2.536517 3.527123 3.016603 3.907864 3.067442 14 H 3.780897 4.049191 4.001141 4.289140 2.468625 11 12 13 14 11 H 0.000000 12 H 3.074171 0.000000 13 H 2.540143 1.768234 0.000000 14 H 2.464717 1.765119 1.765581 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1914794 5.2390699 4.0886292 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8335247546 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.66D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001441 -0.006167 0.003871 Rot= 0.999999 0.000416 0.000014 -0.001159 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160993. 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) = -157.291993248 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045910933D-01 E2= -0.6036293177D-01 alpha-beta T2 = 0.1357658098D+00 E2= -0.4080348594D+00 beta-beta T2 = 0.2045910933D-01 E2= -0.6036293177D-01 ANorm= 0.1084750676D+01 E2 = -0.5287607229D+00 EUMP2 = -0.15782075397123D+03 IDoAtm=11111111111111 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=6143177. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.12D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.24D-06 Max=5.70D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.99D-07 Max=2.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.16D-08 Max=3.85D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-09 Max=4.76D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.74D-10 Max=8.74D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.44D-10 Max=1.22D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-11 Max=2.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000944647 -0.003448739 0.000960881 2 6 0.001482270 0.005992144 -0.000573244 3 6 -0.000492131 -0.006078046 -0.001044409 4 6 -0.000059805 0.003465958 0.001311375 5 1 -0.000006283 0.000038725 0.000016630 6 1 0.000107318 -0.000039389 -0.000005123 7 1 -0.000112425 0.000065948 -0.000165883 8 1 0.000207475 -0.000104836 -0.000627946 9 1 -0.000295657 -0.000525483 0.000328356 10 1 0.000117899 0.000106457 -0.000704305 11 1 -0.000064248 0.000521796 0.000376753 12 1 -0.000078257 0.000084468 0.000057770 13 1 0.000179404 -0.000033590 0.000095238 14 1 -0.000040912 -0.000045412 -0.000026093 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078046 RMS 0.001589661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302559 RMS 0.000724221 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-03 DEPred=-1.77D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 4.0363D+00 1.1140D+00 Trust test= 9.92D-01 RLast= 3.71D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00422 0.01340 0.03309 0.04318 Eigenvalues --- 0.04848 0.05461 0.05479 0.05613 0.05682 Eigenvalues --- 0.07595 0.09294 0.11866 0.12557 0.13339 Eigenvalues --- 0.15824 0.16001 0.16040 0.16176 0.16352 Eigenvalues --- 0.21210 0.26450 0.29457 0.30972 0.33683 Eigenvalues --- 0.33988 0.34017 0.34147 0.34299 0.34371 Eigenvalues --- 0.34406 0.34599 0.35256 0.35535 0.38695 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69635548D-05 EMin= 3.63528998D-03 Quartic linear search produced a step of 0.13865. Iteration 1 RMS(Cart)= 0.01065989 RMS(Int)= 0.00010053 Iteration 2 RMS(Cart)= 0.00007636 RMS(Int)= 0.00007030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007030 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88784 -0.00033 -0.00014 -0.00110 -0.00124 2.88660 R2 2.06392 -0.00002 -0.00007 -0.00015 -0.00021 2.06371 R3 2.06898 0.00005 0.00002 0.00028 0.00030 2.06928 R4 2.06738 0.00004 -0.00002 0.00012 0.00010 2.06748 R5 2.91397 -0.00026 -0.00124 -0.00060 -0.00184 2.91213 R6 2.07349 -0.00007 0.00005 0.00048 0.00053 2.07402 R7 2.07062 -0.00006 0.00012 -0.00069 -0.00056 2.07005 R8 2.88774 -0.00021 -0.00016 -0.00071 -0.00087 2.88687 R9 2.07360 -0.00008 0.00006 0.00041 0.00047 2.07407 R10 2.07076 -0.00009 0.00014 -0.00079 -0.00065 2.07011 R11 2.06744 0.00000 -0.00002 0.00002 0.00001 2.06744 R12 2.06379 0.00002 -0.00009 0.00002 -0.00006 2.06372 R13 2.06878 0.00012 -0.00001 0.00054 0.00053 2.06931 A1 1.94749 -0.00006 0.00018 -0.00305 -0.00287 1.94463 A2 1.94934 -0.00019 -0.00061 0.00132 0.00071 1.95005 A3 1.92458 0.00009 0.00040 0.00064 0.00104 1.92561 A4 1.88322 0.00010 -0.00002 0.00042 0.00040 1.88362 A5 1.87944 -0.00001 -0.00005 0.00026 0.00021 1.87966 A6 1.87682 0.00008 0.00010 0.00050 0.00060 1.87742 A7 2.01340 0.00009 -0.00112 0.00162 0.00037 2.01376 A8 1.88528 0.00097 -0.00766 -0.00208 -0.00974 1.87553 A9 1.90854 -0.00113 0.00899 -0.00018 0.00885 1.91739 A10 1.89918 0.00015 0.00055 -0.00274 -0.00239 1.89679 A11 1.90255 -0.00007 -0.00099 0.00401 0.00290 1.90545 A12 1.84771 0.00000 0.00043 -0.00094 -0.00033 1.84738 A13 2.01428 -0.00008 -0.00100 0.00078 -0.00036 2.01392 A14 1.90004 0.00011 0.00067 -0.00389 -0.00342 1.89663 A15 1.90315 -0.00008 -0.00091 0.00331 0.00228 1.90543 A16 1.88432 0.00110 -0.00779 -0.00087 -0.00865 1.87567 A17 1.90758 -0.00102 0.00886 0.00102 0.00992 1.91750 A18 1.84715 -0.00002 0.00036 -0.00055 -0.00002 1.84713 A19 1.92509 -0.00002 0.00047 -0.00046 0.00001 1.92510 A20 1.94657 0.00009 0.00006 -0.00168 -0.00162 1.94495 A21 1.94825 -0.00002 -0.00076 0.00292 0.00217 1.95042 A22 1.87982 -0.00004 0.00001 -0.00020 -0.00020 1.87963 A23 1.87714 0.00004 0.00015 0.00009 0.00024 1.87739 A24 1.88411 -0.00006 0.00010 -0.00073 -0.00063 1.88348 D1 -1.07501 -0.00069 0.00178 -0.01500 -0.01324 -1.08824 D2 1.05378 0.00031 -0.00449 -0.01905 -0.02343 1.03035 D3 3.05685 0.00024 -0.00306 -0.02136 -0.02451 3.03234 D4 1.03454 -0.00074 0.00146 -0.01568 -0.01424 1.02030 D5 -3.11986 0.00026 -0.00482 -0.01972 -0.02443 3.13889 D6 -1.11679 0.00019 -0.00339 -0.02204 -0.02551 -1.14230 D7 3.12031 -0.00070 0.00146 -0.01378 -0.01233 3.10797 D8 -1.03410 0.00030 -0.00481 -0.01782 -0.02252 -1.05662 D9 0.96898 0.00023 -0.00338 -0.02014 -0.02360 0.94537 D10 0.52359 0.00330 0.00000 0.00000 0.00000 0.52360 D11 -1.59773 0.00183 0.01052 0.00358 0.01411 -1.58362 D12 2.67794 0.00184 0.01022 0.00455 0.01476 2.69270 D13 -1.59771 0.00186 0.01052 0.00369 0.01423 -1.58347 D14 2.56415 0.00039 0.02104 0.00727 0.02834 2.59249 D15 0.55664 0.00039 0.02074 0.00825 0.02899 0.58563 D16 2.67809 0.00182 0.01024 0.00413 0.01436 2.69246 D17 0.55677 0.00035 0.02076 0.00771 0.02847 0.58523 D18 -1.45075 0.00035 0.02046 0.00869 0.02912 -1.42163 D19 3.12018 -0.00069 0.00144 -0.01356 -0.01214 3.10805 D20 -1.07491 -0.00069 0.00180 -0.01521 -0.01343 -1.08834 D21 1.03437 -0.00072 0.00143 -0.01527 -0.01386 1.02051 D22 -1.03323 0.00025 -0.00469 -0.01875 -0.02333 -1.05656 D23 1.05486 0.00024 -0.00434 -0.02039 -0.02463 1.03023 D24 -3.11904 0.00021 -0.00470 -0.02046 -0.02506 3.13909 D25 0.96818 0.00029 -0.00349 -0.01933 -0.02291 0.94526 D26 3.05627 0.00028 -0.00314 -0.02098 -0.02421 3.03206 D27 -1.11764 0.00026 -0.00350 -0.02105 -0.02464 -1.14227 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.026336 0.001800 NO RMS Displacement 0.010660 0.001200 NO Predicted change in Energy=-4.685443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111542 -0.168335 -0.088540 2 6 0 0.105402 0.100449 1.399415 3 6 0 1.547744 -0.100412 1.903492 4 6 0 2.644562 0.168392 0.874661 5 1 0 3.631236 0.034538 1.327971 6 1 0 2.573101 -0.516336 0.026917 7 1 0 2.595127 1.191182 0.486646 8 1 0 1.660392 -1.138508 2.241547 9 1 0 1.708806 0.521911 2.790507 10 1 0 -0.193411 1.138518 1.593526 11 1 0 -0.573069 -0.522068 1.992800 12 1 0 0.472679 0.516503 -0.706837 13 1 0 0.169211 -1.191106 -0.360902 14 1 0 -1.165672 -0.034729 -0.349189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527521 0.000000 3 C 2.593459 1.541034 0.000000 4 C 2.938920 2.593707 1.527664 0.000000 5 H 4.007000 3.527174 2.165727 1.094044 0.000000 6 H 2.709565 2.890279 2.178504 1.092075 1.765178 7 H 3.083047 2.867328 2.184645 1.095034 1.766119 8 H 3.083876 2.159211 1.097549 2.131890 2.468782 9 H 3.475488 2.164179 1.095456 2.161268 2.464200 10 H 2.131645 1.097522 2.159316 3.084153 3.989638 11 H 2.161044 1.095425 2.164167 3.475647 4.292784 12 H 1.092066 2.178140 2.889665 2.709132 3.788036 13 H 1.095018 2.184240 2.866609 3.082566 4.042291 14 H 1.094065 2.165992 3.527253 4.007113 5.082125 6 7 8 9 10 6 H 0.000000 7 H 1.768461 0.000000 8 H 2.474817 3.062819 0.000000 9 H 3.076100 2.557589 1.749483 0.000000 10 H 3.584186 3.000649 3.006885 2.330536 0.000000 11 H 3.709867 3.903997 2.330283 2.633094 1.749602 12 H 2.452942 2.526733 3.583670 3.709375 2.474318 13 H 2.526739 3.504098 2.999855 3.903353 3.062422 14 H 3.788380 4.042905 3.989596 4.293037 2.468996 11 12 13 14 11 H 0.000000 12 H 3.075753 0.000000 13 H 2.557050 1.768528 0.000000 14 H 2.464466 1.765208 1.766142 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1981851 5.2448907 4.0929481 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8801141987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000312 0.000458 0.000936 Rot= 1.000000 -0.000037 -0.000027 0.000079 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160993. 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) = -157.292022417 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045947882D-01 E2= -0.6037192781D-01 alpha-beta T2 = 0.1357455305D+00 E2= -0.4080322103D+00 beta-beta T2 = 0.2045947882D-01 E2= -0.6037192781D-01 ANorm= 0.1084741669D+01 E2 = -0.5287760659D+00 EUMP2 = -0.15782079848271D+03 IDoAtm=11111111111111 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=6143158. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.12D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.24D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.06D-06 Max=1.61D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-07 Max=2.34D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-08 Max=3.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.54D-09 Max=5.16D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.70D-10 Max=8.73D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.87D-11 Max=1.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918236 -0.004549007 0.000869526 2 6 0.001494330 0.008367808 -0.000676699 3 6 -0.000753178 -0.008354301 -0.001484780 4 6 0.000166030 0.004526749 0.001322436 5 1 0.000003512 0.000011311 -0.000025307 6 1 -0.000006996 0.000000930 -0.000024754 7 1 0.000001300 -0.000006186 0.000012217 8 1 -0.000005293 0.000001354 0.000009963 9 1 0.000024831 0.000004580 -0.000001017 10 1 -0.000005045 0.000008610 0.000050594 11 1 -0.000031620 0.000006179 0.000016077 12 1 0.000015859 -0.000012934 -0.000048474 13 1 -0.000010600 0.000000602 -0.000032650 14 1 0.000025106 -0.000005696 0.000012869 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367808 RMS 0.002126080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004207350 RMS 0.000901080 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 4 out of 19 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= -4.45D-05 DEPred=-4.69D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.0363D+00 3.3594D-01 Trust test= 9.50D-01 RLast= 1.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00374 0.00422 0.01347 0.03304 0.04319 Eigenvalues --- 0.04848 0.05471 0.05478 0.05612 0.05682 Eigenvalues --- 0.07600 0.09309 0.11934 0.12561 0.13348 Eigenvalues --- 0.15845 0.16001 0.16067 0.16169 0.16349 Eigenvalues --- 0.21211 0.26535 0.29470 0.31088 0.33688 Eigenvalues --- 0.33988 0.34016 0.34147 0.34299 0.34374 Eigenvalues --- 0.34406 0.34599 0.35264 0.35537 0.38590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.85452989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97419 0.02581 Iteration 1 RMS(Cart)= 0.00084208 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88660 0.00015 0.00003 0.00046 0.00049 2.88709 R2 2.06371 0.00003 0.00001 0.00007 0.00007 2.06378 R3 2.06928 0.00000 -0.00001 0.00001 0.00001 2.06929 R4 2.06748 -0.00003 0.00000 -0.00007 -0.00007 2.06741 R5 2.91213 -0.00010 0.00005 -0.00022 -0.00017 2.91196 R6 2.07402 0.00002 -0.00001 0.00007 0.00006 2.07408 R7 2.07005 0.00002 0.00001 0.00005 0.00007 2.07012 R8 2.88687 0.00005 0.00002 0.00018 0.00020 2.88707 R9 2.07407 0.00000 -0.00001 0.00000 -0.00001 2.07406 R10 2.07011 0.00001 0.00002 -0.00003 -0.00001 2.07010 R11 2.06744 -0.00001 0.00000 -0.00003 -0.00003 2.06741 R12 2.06372 0.00002 0.00000 0.00005 0.00005 2.06377 R13 2.06931 -0.00001 -0.00001 -0.00002 -0.00003 2.06928 A1 1.94463 0.00005 0.00007 0.00033 0.00041 1.94503 A2 1.95005 0.00004 -0.00002 0.00021 0.00019 1.95024 A3 1.92561 -0.00003 -0.00003 -0.00015 -0.00018 1.92544 A4 1.88362 -0.00004 -0.00001 -0.00020 -0.00021 1.88340 A5 1.87966 -0.00001 -0.00001 -0.00005 -0.00006 1.87960 A6 1.87742 -0.00002 -0.00002 -0.00017 -0.00018 1.87723 A7 2.01376 -0.00012 -0.00001 -0.00041 -0.00042 2.01335 A8 1.87553 0.00173 0.00025 0.00012 0.00037 1.87591 A9 1.91739 -0.00160 -0.00023 0.00029 0.00007 1.91746 A10 1.89679 -0.00003 0.00006 -0.00013 -0.00007 1.89672 A11 1.90545 0.00013 -0.00007 0.00037 0.00030 1.90574 A12 1.84738 -0.00005 0.00001 -0.00025 -0.00025 1.84713 A13 2.01392 -0.00012 0.00001 -0.00052 -0.00051 2.01341 A14 1.89663 -0.00001 0.00009 0.00006 0.00015 1.89678 A15 1.90543 0.00013 -0.00006 0.00047 0.00041 1.90585 A16 1.87567 0.00171 0.00022 -0.00011 0.00011 1.87578 A17 1.91750 -0.00162 -0.00026 0.00011 -0.00014 1.91736 A18 1.84713 -0.00004 0.00000 0.00002 0.00002 1.84715 A19 1.92510 0.00004 0.00000 0.00031 0.00031 1.92541 A20 1.94495 0.00000 0.00004 0.00002 0.00007 1.94502 A21 1.95042 -0.00002 -0.00006 -0.00014 -0.00020 1.95022 A22 1.87963 -0.00001 0.00001 0.00001 0.00001 1.87964 A23 1.87739 -0.00001 -0.00001 -0.00012 -0.00012 1.87726 A24 1.88348 0.00000 0.00002 -0.00009 -0.00007 1.88341 D1 -1.08824 -0.00080 0.00034 0.00063 0.00097 -1.08727 D2 1.03035 0.00038 0.00060 0.00028 0.00089 1.03124 D3 3.03234 0.00043 0.00063 0.00020 0.00083 3.03318 D4 1.02030 -0.00079 0.00037 0.00075 0.00112 1.02142 D5 3.13889 0.00038 0.00063 0.00041 0.00104 3.13992 D6 -1.14230 0.00044 0.00066 0.00032 0.00098 -1.14132 D7 3.10797 -0.00080 0.00032 0.00057 0.00089 3.10887 D8 -1.05662 0.00037 0.00058 0.00023 0.00081 -1.05581 D9 0.94537 0.00043 0.00061 0.00015 0.00076 0.94613 D10 0.52360 0.00421 0.00000 0.00000 0.00000 0.52360 D11 -1.58362 0.00208 -0.00036 0.00045 0.00008 -1.58354 D12 2.69270 0.00207 -0.00038 0.00014 -0.00024 2.69246 D13 -1.58347 0.00207 -0.00037 0.00022 -0.00015 -1.58362 D14 2.59249 -0.00005 -0.00073 0.00066 -0.00007 2.59242 D15 0.58563 -0.00007 -0.00075 0.00036 -0.00039 0.58524 D16 2.69246 0.00208 -0.00037 0.00039 0.00002 2.69248 D17 0.58523 -0.00004 -0.00073 0.00084 0.00010 0.58534 D18 -1.42163 -0.00006 -0.00075 0.00053 -0.00022 -1.42185 D19 3.10805 -0.00081 0.00031 0.00053 0.00084 3.10889 D20 -1.08834 -0.00079 0.00035 0.00076 0.00111 -1.08723 D21 1.02051 -0.00080 0.00036 0.00056 0.00092 1.02143 D22 -1.05656 0.00038 0.00060 0.00019 0.00079 -1.05577 D23 1.03023 0.00039 0.00064 0.00042 0.00105 1.03129 D24 3.13909 0.00038 0.00065 0.00022 0.00086 3.13995 D25 0.94526 0.00042 0.00059 0.00021 0.00080 0.94606 D26 3.03206 0.00044 0.00062 0.00044 0.00106 3.03312 D27 -1.14227 0.00043 0.00064 0.00024 0.00087 -1.14140 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002837 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-2.629082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110884 -0.168569 -0.088567 2 6 0 0.105380 0.100431 1.399715 3 6 0 1.547602 -0.100413 1.903864 4 6 0 2.644023 0.168570 0.874499 5 1 0 3.631032 0.034106 1.326858 6 1 0 2.571682 -0.515425 0.026205 7 1 0 2.594673 1.191664 0.487324 8 1 0 1.660410 -1.138492 2.241904 9 1 0 1.709103 0.521957 2.790761 10 1 0 -0.193441 1.138504 1.593966 11 1 0 -0.573409 -0.521972 1.992921 12 1 0 0.474180 0.515445 -0.707045 13 1 0 0.168966 -1.191657 -0.360680 14 1 0 -1.164748 -0.034151 -0.349710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527781 0.000000 3 C 2.593262 1.540945 0.000000 4 C 2.937801 2.593300 1.527771 0.000000 5 H 4.005801 3.527028 2.166035 1.094028 0.000000 6 H 2.707331 2.889369 2.178664 1.092101 1.765193 7 H 3.082519 2.867024 2.184584 1.095017 1.766012 8 H 3.083720 2.159243 1.097545 2.132066 2.468936 9 H 3.475588 2.164399 1.095451 2.161254 2.464715 10 H 2.132176 1.097553 2.159209 3.083765 3.989691 11 H 2.161346 1.095460 2.164332 3.475570 4.293039 12 H 1.092104 2.178689 2.889353 2.707364 3.786048 13 H 1.095021 2.184611 2.866987 3.082498 4.041804 14 H 1.094026 2.166063 3.527015 4.005811 5.080851 6 7 8 9 10 6 H 0.000000 7 H 1.768421 0.000000 8 H 2.475470 3.062846 0.000000 9 H 3.076194 2.557062 1.749487 0.000000 10 H 3.583191 3.000177 3.006875 2.330692 0.000000 11 H 3.709395 3.903859 2.330672 2.633667 1.749492 12 H 2.449461 2.525921 3.583148 3.709410 2.475595 13 H 2.525869 3.504766 3.000113 3.903854 3.062945 14 H 3.786007 4.041843 3.989680 4.293115 2.469096 11 12 13 14 11 H 0.000000 12 H 3.076279 0.000000 13 H 2.557154 1.768424 0.000000 14 H 2.464868 1.765171 1.765994 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1921983 5.2477447 4.0940550 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8836030826 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.65D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000041 -0.000182 0.000077 Rot= 1.000000 0.000011 0.000014 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6160993. 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) = -157.292016709 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046025895D-01 E2= -0.6037257091D-01 alpha-beta T2 = 0.1357503404D+00 E2= -0.4080368697D+00 beta-beta T2 = 0.2046025895D-01 E2= -0.6037257091D-01 ANorm= 0.1084744605D+01 E2 = -0.5287820115D+00 EUMP2 = -0.15782079872035D+03 IDoAtm=11111111111111 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=6143158. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.51D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.12D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.24D-06 Max=5.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-06 Max=1.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-07 Max=2.34D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.24D-08 Max=3.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.54D-09 Max=5.16D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.70D-10 Max=8.72D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-11 Max=1.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965699 -0.004503847 0.000955419 2 6 0.001476401 0.008354641 -0.000780383 3 6 -0.000646941 -0.008359476 -0.001532929 4 6 0.000154933 0.004508525 0.001340047 5 1 0.000002523 0.000000388 0.000002674 6 1 0.000003625 0.000003544 0.000008575 7 1 -0.000003043 0.000005831 0.000000521 8 1 -0.000005239 -0.000002585 0.000003314 9 1 0.000001058 0.000007426 0.000003394 10 1 -0.000001420 -0.000003077 -0.000007818 11 1 -0.000007280 -0.000004836 -0.000012376 12 1 -0.000006292 -0.000004124 0.000009103 13 1 0.000003881 -0.000002843 0.000007384 14 1 -0.000006505 0.000000432 0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008359476 RMS 0.002124211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004204282 RMS 0.000899476 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 4 out of 19 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= -2.38D-07 DEPred=-2.63D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 4.20D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00386 0.00422 0.01364 0.03304 0.04322 Eigenvalues --- 0.04852 0.05465 0.05485 0.05611 0.05647 Eigenvalues --- 0.07692 0.09248 0.11843 0.12553 0.13323 Eigenvalues --- 0.15857 0.16001 0.16027 0.16298 0.16512 Eigenvalues --- 0.21205 0.27936 0.29433 0.31296 0.33658 Eigenvalues --- 0.33988 0.34039 0.34139 0.34301 0.34371 Eigenvalues --- 0.34593 0.34672 0.35325 0.35591 0.37968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.64256080D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89508 0.10159 0.00334 Iteration 1 RMS(Cart)= 0.00013507 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88709 -0.00002 -0.00005 0.00001 -0.00004 2.88705 R2 2.06378 -0.00001 -0.00001 -0.00002 -0.00003 2.06375 R3 2.06929 0.00000 0.00000 0.00001 0.00000 2.06929 R4 2.06741 0.00001 0.00001 0.00001 0.00001 2.06742 R5 2.91196 -0.00002 0.00002 -0.00009 -0.00006 2.91190 R6 2.07408 0.00000 -0.00001 0.00000 -0.00001 2.07407 R7 2.07012 0.00000 -0.00001 0.00001 0.00000 2.07012 R8 2.88707 0.00000 -0.00002 0.00002 0.00001 2.88707 R9 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 R10 2.07010 0.00001 0.00000 0.00002 0.00002 2.07012 R11 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 R12 2.06377 -0.00001 0.00000 -0.00002 -0.00002 2.06375 R13 2.06928 0.00001 0.00000 0.00001 0.00001 2.06929 A1 1.94503 0.00000 -0.00003 0.00005 0.00002 1.94505 A2 1.95024 -0.00001 -0.00002 -0.00005 -0.00007 1.95017 A3 1.92544 0.00000 0.00002 -0.00004 -0.00003 1.92541 A4 1.88340 0.00001 0.00002 0.00001 0.00003 1.88343 A5 1.87960 0.00000 0.00001 0.00002 0.00003 1.87963 A6 1.87723 0.00001 0.00002 0.00001 0.00003 1.87726 A7 2.01335 0.00003 0.00004 0.00001 0.00005 2.01340 A8 1.87591 0.00165 -0.00001 -0.00002 -0.00003 1.87588 A9 1.91746 -0.00166 -0.00004 -0.00010 -0.00013 1.91733 A10 1.89672 -0.00004 0.00002 0.00003 0.00005 1.89677 A11 1.90574 0.00007 -0.00004 0.00009 0.00005 1.90579 A12 1.84713 -0.00001 0.00003 -0.00001 0.00002 1.84715 A13 2.01341 0.00002 0.00006 -0.00004 0.00002 2.01342 A14 1.89678 -0.00004 0.00000 0.00000 0.00000 1.89678 A15 1.90585 0.00006 -0.00005 0.00001 -0.00004 1.90580 A16 1.87578 0.00166 0.00002 0.00006 0.00008 1.87586 A17 1.91736 -0.00164 -0.00002 -0.00004 -0.00005 1.91730 A18 1.84715 -0.00002 0.00000 0.00000 0.00000 1.84715 A19 1.92541 0.00000 -0.00003 0.00002 -0.00001 1.92540 A20 1.94502 0.00000 0.00000 0.00003 0.00003 1.94504 A21 1.95022 -0.00001 0.00001 -0.00007 -0.00005 1.95017 A22 1.87964 0.00000 0.00000 0.00000 0.00000 1.87964 A23 1.87726 0.00000 0.00001 -0.00001 0.00000 1.87727 A24 1.88341 0.00000 0.00001 0.00002 0.00003 1.88344 D1 -1.08727 -0.00081 -0.00006 -0.00015 -0.00021 -1.08748 D2 1.03124 0.00039 -0.00002 -0.00012 -0.00014 1.03110 D3 3.03318 0.00042 -0.00001 -0.00020 -0.00020 3.03297 D4 1.02142 -0.00081 -0.00007 -0.00014 -0.00020 1.02121 D5 3.13992 0.00039 -0.00003 -0.00011 -0.00014 3.13979 D6 -1.14132 0.00042 -0.00002 -0.00018 -0.00020 -1.14152 D7 3.10887 -0.00081 -0.00005 -0.00018 -0.00023 3.10864 D8 -1.05581 0.00039 -0.00001 -0.00015 -0.00016 -1.05597 D9 0.94613 0.00042 0.00000 -0.00023 -0.00023 0.94590 D10 0.52360 0.00420 0.00000 0.00000 0.00000 0.52360 D11 -1.58354 0.00207 -0.00006 -0.00005 -0.00011 -1.58365 D12 2.69246 0.00208 -0.00002 -0.00006 -0.00009 2.69237 D13 -1.58362 0.00208 -0.00003 0.00001 -0.00003 -1.58365 D14 2.59242 -0.00006 -0.00009 -0.00005 -0.00014 2.59228 D15 0.58524 -0.00005 -0.00006 -0.00006 -0.00012 0.58512 D16 2.69248 0.00208 -0.00005 -0.00005 -0.00010 2.69238 D17 0.58534 -0.00006 -0.00011 -0.00010 -0.00021 0.58513 D18 -1.42185 -0.00005 -0.00007 -0.00011 -0.00019 -1.42204 D19 3.10889 -0.00081 -0.00005 -0.00021 -0.00025 3.10864 D20 -1.08723 -0.00081 -0.00007 -0.00017 -0.00024 -1.08748 D21 1.02143 -0.00081 -0.00005 -0.00017 -0.00022 1.02121 D22 -1.05577 0.00039 0.00000 -0.00018 -0.00019 -1.05596 D23 1.03129 0.00039 -0.00003 -0.00015 -0.00018 1.03111 D24 3.13995 0.00039 -0.00001 -0.00014 -0.00015 3.13980 D25 0.94606 0.00042 -0.00001 -0.00016 -0.00017 0.94589 D26 3.03312 0.00042 -0.00003 -0.00013 -0.00016 3.03296 D27 -1.14140 0.00042 -0.00001 -0.00012 -0.00013 -1.14153 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.964307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,13) 1.095 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4423 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7406 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3194 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9111 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6934 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3564 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.4816 -DE/DX = 0.0016 ! ! A9 A(1,2,11) 109.8624 -DE/DX = -0.0017 ! ! A10 A(3,2,10) 108.6743 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1911 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.8329 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3596 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6774 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1969 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.4744 -DE/DX = 0.0017 ! ! A17 A(4,3,9) 109.8564 -DE/DX = -0.0016 ! ! A18 A(8,3,9) 105.8337 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3178 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4412 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7394 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6953 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5592 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9113 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -62.2961 -DE/DX = -0.0008 ! ! D2 D(12,1,2,10) 59.0854 -DE/DX = 0.0004 ! ! D3 D(12,1,2,11) 173.7882 -DE/DX = 0.0004 ! ! D4 D(13,1,2,3) 58.5228 -DE/DX = -0.0008 ! ! D5 D(13,1,2,10) 179.9044 -DE/DX = 0.0004 ! ! D6 D(13,1,2,11) -65.3928 -DE/DX = 0.0004 ! ! D7 D(14,1,2,3) 178.125 -DE/DX = -0.0008 ! ! D8 D(14,1,2,10) -60.4935 -DE/DX = 0.0004 ! ! D9 D(14,1,2,11) 54.2093 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 30.0001 -DE/DX = 0.0042 ! ! D11 D(1,2,3,8) -90.7301 -DE/DX = 0.0021 ! ! D12 D(1,2,3,9) 154.2666 -DE/DX = 0.0021 ! ! D13 D(10,2,3,4) -90.735 -DE/DX = 0.0021 ! ! D14 D(10,2,3,8) 148.5348 -DE/DX = -0.0001 ! ! D15 D(10,2,3,9) 33.5315 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 154.2675 -DE/DX = 0.0021 ! ! D17 D(11,2,3,8) 33.5373 -DE/DX = -0.0001 ! ! D18 D(11,2,3,9) -81.466 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.1263 -DE/DX = -0.0008 ! ! D20 D(2,3,4,6) -62.294 -DE/DX = -0.0008 ! ! D21 D(2,3,4,7) 58.5237 -DE/DX = -0.0008 ! ! D22 D(8,3,4,5) -60.4914 -DE/DX = 0.0004 ! ! D23 D(8,3,4,6) 59.0883 -DE/DX = 0.0004 ! ! D24 D(8,3,4,7) 179.9059 -DE/DX = 0.0004 ! ! D25 D(9,3,4,5) 54.2054 -DE/DX = 0.0004 ! ! D26 D(9,3,4,6) 173.7851 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -65.3973 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02396317 RMS(Int)= 0.01770586 Iteration 2 RMS(Cart)= 0.00033905 RMS(Int)= 0.01770424 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.01770424 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01770424 Iteration 1 RMS(Cart)= 0.01580318 RMS(Int)= 0.01165896 Iteration 2 RMS(Cart)= 0.01041756 RMS(Int)= 0.01290331 Iteration 3 RMS(Cart)= 0.00686409 RMS(Int)= 0.01483266 Iteration 4 RMS(Cart)= 0.00452196 RMS(Int)= 0.01642342 Iteration 5 RMS(Cart)= 0.00297883 RMS(Int)= 0.01757147 Iteration 6 RMS(Cart)= 0.00196229 RMS(Int)= 0.01836266 Iteration 7 RMS(Cart)= 0.00129266 RMS(Int)= 0.01889700 Iteration 8 RMS(Cart)= 0.00085154 RMS(Int)= 0.01925421 Iteration 9 RMS(Cart)= 0.00056096 RMS(Int)= 0.01949164 Iteration 10 RMS(Cart)= 0.00036954 RMS(Int)= 0.01964894 Iteration 11 RMS(Cart)= 0.00024344 RMS(Int)= 0.01975294 Iteration 12 RMS(Cart)= 0.00016037 RMS(Int)= 0.01982161 Iteration 13 RMS(Cart)= 0.00010565 RMS(Int)= 0.01986692 Iteration 14 RMS(Cart)= 0.00006960 RMS(Int)= 0.01989680 Iteration 15 RMS(Cart)= 0.00004585 RMS(Int)= 0.01991649 Iteration 16 RMS(Cart)= 0.00003020 RMS(Int)= 0.01992947 Iteration 17 RMS(Cart)= 0.00001990 RMS(Int)= 0.01993803 Iteration 18 RMS(Cart)= 0.00001311 RMS(Int)= 0.01994366 Iteration 19 RMS(Cart)= 0.00000864 RMS(Int)= 0.01994738 Iteration 20 RMS(Cart)= 0.00000569 RMS(Int)= 0.01994982 Iteration 21 RMS(Cart)= 0.00000375 RMS(Int)= 0.01995143 Iteration 22 RMS(Cart)= 0.00000247 RMS(Int)= 0.01995250 Iteration 23 RMS(Cart)= 0.00000163 RMS(Int)= 0.01995320 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.01995366 Iteration 25 RMS(Cart)= 0.00000071 RMS(Int)= 0.01995396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138890 -0.209025 -0.086439 2 6 0 0.118890 0.138501 1.379023 3 6 0 1.549955 -0.138508 1.879276 4 6 0 2.664620 0.209035 0.893588 5 1 0 3.643427 0.044987 1.354047 6 1 0 2.611693 -0.411221 -0.004049 7 1 0 2.617925 1.257889 0.581560 8 1 0 1.611029 -1.186371 2.200431 9 1 0 1.743086 0.460997 2.775643 10 1 0 -0.128965 1.186359 1.592209 11 1 0 -0.590613 -0.461018 1.959855 12 1 0 0.461752 0.411241 -0.755598 13 1 0 0.092049 -1.257875 -0.301432 14 1 0 -1.191392 -0.044991 -0.336099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528007 0.000000 3 C 2.592528 1.541082 0.000000 4 C 2.999149 2.592559 1.528020 0.000000 5 H 4.055298 3.525866 2.166140 1.094074 0.000000 6 H 2.759235 2.903300 2.179122 1.092370 1.765510 7 H 3.193445 2.852044 2.185075 1.095280 1.766217 8 H 3.040920 2.157887 1.097674 2.182899 2.522548 9 H 3.490312 2.166233 1.095528 2.110650 2.409418 10 H 2.182900 1.097673 2.157880 3.040945 3.948467 11 H 2.110656 1.095528 2.166226 3.490335 4.306987 12 H 1.092371 2.179117 2.903268 2.759226 3.835075 13 H 1.095281 2.185067 2.852009 3.193434 4.129206 14 H 1.094074 2.166138 3.525849 4.055304 5.122515 6 7 8 9 10 6 H 0.000000 7 H 1.768871 0.000000 8 H 2.542030 3.099837 0.000000 9 H 3.040055 2.492866 1.749894 0.000000 10 H 3.551268 2.927786 3.004556 2.330502 0.000000 11 H 3.756882 3.892178 2.330502 2.638517 1.749895 12 H 2.421469 2.674675 3.551240 3.756855 2.542037 13 H 2.674671 3.672710 2.927752 3.892151 3.099839 14 H 3.835079 4.129224 3.948455 4.306986 2.522567 11 12 13 14 11 H 0.000000 12 H 3.040064 0.000000 13 H 2.492875 1.768868 0.000000 14 H 2.409443 1.765506 1.766213 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4457766 5.0919439 4.0666696 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6056251198 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.002361 -0.009830 -0.006674 Rot= 0.999998 0.000646 -0.000002 -0.001853 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160965. 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) = -157.292413909 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046378177D-01 E2= -0.6036144166D-01 alpha-beta T2 = 0.1357928208D+00 E2= -0.4080199378D+00 beta-beta T2 = 0.2046378177D-01 E2= -0.6036144166D-01 ANorm= 0.1084767433D+01 E2 = -0.5287428211D+00 EUMP2 = -0.15782115672988D+03 IDoAtm=11111111111111 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=6143040. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.12D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-06 Max=5.47D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.11D-07 Max=2.23D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.53D-08 Max=4.28D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-09 Max=7.11D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.88D-10 Max=7.42D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-10 Max=1.01D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-11 Max=1.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001723771 0.003812939 -0.001028929 2 6 -0.000104757 -0.002513859 0.002166741 3 6 -0.001259486 0.002514316 0.001760108 4 6 -0.000715420 -0.003814451 -0.001874730 5 1 -0.000015418 -0.000056696 -0.000165868 6 1 0.000871047 0.000255497 -0.000908756 7 1 -0.001345066 -0.000349431 0.000781017 8 1 0.004087431 0.000077550 -0.003947733 9 1 -0.004497390 -0.001737243 0.003352713 10 1 -0.000738759 -0.000076930 -0.005635476 11 1 0.001428571 0.001737111 0.005422743 12 1 -0.000115315 -0.000255566 -0.001251984 13 1 0.000565566 0.000349922 0.001449747 14 1 0.000115227 0.000056840 -0.000119594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005635476 RMS 0.002188591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081913 RMS 0.001884030 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00386 0.00422 0.01367 0.03302 0.04330 Eigenvalues --- 0.04858 0.05465 0.05484 0.05612 0.05647 Eigenvalues --- 0.07689 0.09150 0.11860 0.12544 0.13332 Eigenvalues --- 0.15868 0.16001 0.16034 0.16293 0.16510 Eigenvalues --- 0.21193 0.27855 0.29427 0.31317 0.33658 Eigenvalues --- 0.33988 0.34039 0.34135 0.34301 0.34370 Eigenvalues --- 0.34592 0.34677 0.35316 0.35591 0.37989 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92997058D-03 EMin= 3.85927415D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03667308 RMS(Int)= 0.00125055 Iteration 2 RMS(Cart)= 0.00132546 RMS(Int)= 0.00037483 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00037483 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88751 -0.00038 0.00000 -0.00189 -0.00189 2.88562 R2 2.06428 0.00056 0.00000 -0.00037 -0.00037 2.06391 R3 2.06978 -0.00050 0.00000 0.00000 0.00000 2.06978 R4 2.06750 -0.00008 0.00000 -0.00009 -0.00009 2.06741 R5 2.91222 -0.00244 0.00000 -0.00925 -0.00925 2.90297 R6 2.07430 -0.00100 0.00000 -0.00007 -0.00007 2.07423 R7 2.07025 0.00100 0.00000 0.00085 0.00085 2.07110 R8 2.88754 -0.00038 0.00000 -0.00148 -0.00148 2.88605 R9 2.07430 -0.00100 0.00000 0.00028 0.00028 2.07458 R10 2.07025 0.00100 0.00000 0.00120 0.00120 2.07145 R11 2.06750 -0.00008 0.00000 -0.00018 -0.00018 2.06732 R12 2.06428 0.00056 0.00000 -0.00041 -0.00041 2.06387 R13 2.06978 -0.00050 0.00000 -0.00001 -0.00001 2.06977 A1 1.94507 0.00205 0.00000 0.00132 0.00131 1.94638 A2 1.95032 -0.00257 0.00000 -0.00603 -0.00603 1.94429 A3 1.92522 0.00031 0.00000 0.00369 0.00369 1.92891 A4 1.88343 0.00009 0.00000 0.00011 0.00011 1.88354 A5 1.87973 -0.00074 0.00000 -0.00062 -0.00063 1.87910 A6 1.87719 0.00087 0.00000 0.00165 0.00165 1.87884 A7 2.01208 -0.00284 0.00000 -0.00711 -0.00778 2.00430 A8 1.94474 -0.00330 0.00000 -0.05355 -0.05349 1.89125 A9 1.84914 0.00508 0.00000 0.06178 0.06213 1.91126 A10 1.89466 0.00411 0.00000 0.00621 0.00514 1.89980 A11 1.90809 -0.00251 0.00000 -0.00798 -0.00848 1.89960 A12 1.84751 -0.00045 0.00000 0.00311 0.00403 1.85154 A13 2.01211 -0.00284 0.00000 -0.00657 -0.00723 2.00488 A14 1.89466 0.00411 0.00000 0.00634 0.00531 1.89997 A15 1.90810 -0.00251 0.00000 -0.00788 -0.00841 1.89969 A16 1.94472 -0.00330 0.00000 -0.05318 -0.05310 1.89162 A17 1.84911 0.00508 0.00000 0.06183 0.06216 1.91128 A18 1.84751 -0.00045 0.00000 0.00173 0.00263 1.85015 A19 1.92520 0.00031 0.00000 0.00341 0.00341 1.92861 A20 1.94506 0.00205 0.00000 0.00128 0.00128 1.94634 A21 1.95032 -0.00257 0.00000 -0.00603 -0.00603 1.94429 A22 1.87974 -0.00074 0.00000 -0.00067 -0.00068 1.87906 A23 1.87719 0.00087 0.00000 0.00161 0.00162 1.87881 A24 1.88344 0.00009 0.00000 0.00053 0.00053 1.88397 D1 -1.12111 -0.00036 0.00000 0.01087 0.01072 -1.11039 D2 1.04821 0.00021 0.00000 -0.03127 -0.03068 1.01753 D3 3.04955 0.00091 0.00000 -0.01930 -0.01973 3.02981 D4 0.98769 -0.00059 0.00000 0.00774 0.00759 0.99528 D5 -3.12617 -0.00002 0.00000 -0.03440 -0.03381 3.12320 D6 -1.12483 0.00067 0.00000 -0.02243 -0.02286 -1.14770 D7 3.07499 -0.00097 0.00000 0.00835 0.00820 3.08319 D8 -1.03887 -0.00040 0.00000 -0.03379 -0.03321 -1.07208 D9 0.96247 0.00030 0.00000 -0.02182 -0.02226 0.94021 D10 0.69813 -0.00280 0.00000 0.00000 0.00000 0.69813 D11 -1.49718 0.00037 0.00000 0.07092 0.07102 -1.42616 D12 2.77833 0.00002 0.00000 0.06963 0.06953 2.84786 D13 -1.49718 0.00037 0.00000 0.07193 0.07203 -1.42515 D14 2.59070 0.00354 0.00000 0.14285 0.14305 2.73375 D15 0.58302 0.00319 0.00000 0.14156 0.14156 0.72458 D16 2.77834 0.00002 0.00000 0.06912 0.06903 2.84736 D17 0.58303 0.00319 0.00000 0.14004 0.14004 0.72307 D18 -1.42465 0.00283 0.00000 0.13875 0.13856 -1.28609 D19 3.07499 -0.00097 0.00000 0.00825 0.00811 3.08310 D20 -1.12112 -0.00036 0.00000 0.01049 0.01036 -1.11076 D21 0.98769 -0.00059 0.00000 0.00787 0.00774 0.99543 D22 -1.03886 -0.00040 0.00000 -0.03298 -0.03240 -1.07126 D23 1.04822 0.00021 0.00000 -0.03074 -0.03016 1.01806 D24 -3.12616 -0.00002 0.00000 -0.03335 -0.03277 3.12425 D25 0.96246 0.00030 0.00000 -0.02243 -0.02287 0.93958 D26 3.04953 0.00091 0.00000 -0.02018 -0.02063 3.02891 D27 -1.12484 0.00067 0.00000 -0.02280 -0.02324 -1.14809 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.120181 0.001800 NO RMS Displacement 0.036904 0.001200 NO Predicted change in Energy=-1.644561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127403 -0.215063 -0.079662 2 6 0 0.118675 0.136890 1.385712 3 6 0 1.545713 -0.136815 1.884227 4 6 0 2.651510 0.215193 0.891378 5 1 0 3.635684 0.048700 1.339121 6 1 0 2.589900 -0.397472 -0.010647 7 1 0 2.597647 1.266650 0.589447 8 1 0 1.634759 -1.201035 2.138618 9 1 0 1.705327 0.411929 2.819629 10 1 0 -0.108894 1.201127 1.528612 11 1 0 -0.588439 -0.412373 2.017747 12 1 0 0.482990 0.397502 -0.746769 13 1 0 0.103246 -1.266431 -0.282323 14 1 0 -1.176148 -0.048802 -0.343074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527005 0.000000 3 C 2.581143 1.536187 0.000000 4 C 2.974961 2.581812 1.527234 0.000000 5 H 4.030302 3.518423 2.167840 1.093980 0.000000 6 H 2.724292 2.888306 2.179177 1.092155 1.764824 7 H 3.173181 2.838257 2.180077 1.095274 1.767183 8 H 2.999686 2.157643 1.097820 2.143617 2.490930 9 H 3.486818 2.156207 1.096163 2.156877 2.459698 10 H 2.143008 1.097638 2.157377 2.999660 3.922481 11 H 2.156527 1.095978 2.156007 3.487093 4.303061 12 H 1.092176 2.179018 2.887388 2.723828 3.796324 13 H 1.095282 2.179882 2.837372 3.172764 4.103263 14 H 1.094028 2.167890 3.518117 4.030450 5.098334 6 7 8 9 10 6 H 0.000000 7 H 1.769032 0.000000 8 H 2.485427 3.068641 0.000000 9 H 3.073769 2.549607 1.752258 0.000000 10 H 3.494041 2.865605 3.030316 2.362405 0.000000 11 H 3.770470 3.874314 2.362035 2.565902 1.752883 12 H 2.369162 2.648144 3.493901 3.770080 2.484652 13 H 2.648084 3.660399 2.865443 3.873714 3.068115 14 H 3.796735 4.103845 3.922708 4.303239 2.490896 11 12 13 14 11 H 0.000000 12 H 3.073500 0.000000 13 H 2.549149 1.768782 0.000000 14 H 2.459890 1.764907 1.767246 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3824554 5.1629915 4.1075096 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9126016989 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001749 -0.004890 0.004574 Rot= 1.000000 0.000325 -0.000017 -0.000933 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161023. 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) = -157.293949124 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047499061D-01 E2= -0.6041426852D-01 alpha-beta T2 = 0.1356926489D+00 E2= -0.4079944954D+00 beta-beta T2 = 0.2047499061D-01 E2= -0.6041426852D-01 ANorm= 0.1084731594D+01 E2 = -0.5288230324D+00 EUMP2 = -0.15782277215607D+03 IDoAtm=11111111111111 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=6143276. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.16D-05 Max=3.25D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.39D-06 Max=5.23D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-07 Max=2.54D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.16D-08 Max=3.89D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.24D-09 Max=4.73D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.22D-10 Max=7.59D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-10 Max=1.12D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-11 Max=1.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924316 -0.002979681 0.000836986 2 6 0.001394810 0.004959719 -0.000484871 3 6 -0.000661451 -0.005013340 -0.000979677 4 6 0.000070445 0.002915318 0.001353816 5 1 0.000035224 0.000063850 -0.000024708 6 1 0.000100248 -0.000040669 -0.000056826 7 1 -0.000118954 -0.000054702 -0.000069629 8 1 0.000196931 0.000030350 -0.000555703 9 1 -0.000107363 -0.000452771 0.000203620 10 1 0.000093208 0.000039443 -0.000447178 11 1 -0.000141178 0.000492724 0.000317784 12 1 -0.000065464 0.000062616 -0.000093226 13 1 0.000110907 0.000042647 0.000029291 14 1 0.000016953 -0.000065504 -0.000029679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013340 RMS 0.001339342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002845713 RMS 0.000620698 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-03 DEPred=-1.64D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 4.0363D+00 1.0507D+00 Trust test= 9.82D-01 RLast= 3.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00422 0.01439 0.03360 0.04320 Eigenvalues --- 0.04865 0.05488 0.05507 0.05596 0.05633 Eigenvalues --- 0.07655 0.09160 0.11780 0.12488 0.13328 Eigenvalues --- 0.15670 0.16001 0.16022 0.16297 0.16506 Eigenvalues --- 0.21208 0.27868 0.29418 0.31301 0.33658 Eigenvalues --- 0.33988 0.34039 0.34139 0.34301 0.34370 Eigenvalues --- 0.34593 0.34679 0.35320 0.35568 0.37922 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59774954D-05 EMin= 3.85307091D-03 Quartic linear search produced a step of 0.10587. Iteration 1 RMS(Cart)= 0.00853359 RMS(Int)= 0.00006489 Iteration 2 RMS(Cart)= 0.00004819 RMS(Int)= 0.00004670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004670 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88562 0.00010 -0.00020 0.00076 0.00056 2.88618 R2 2.06391 0.00006 -0.00004 0.00016 0.00012 2.06403 R3 2.06978 -0.00002 0.00000 0.00004 0.00004 2.06983 R4 2.06741 -0.00002 -0.00001 -0.00011 -0.00012 2.06730 R5 2.90297 -0.00004 -0.00098 0.00017 -0.00081 2.90216 R6 2.07423 -0.00004 -0.00001 0.00054 0.00054 2.07477 R7 2.07110 0.00003 0.00009 -0.00031 -0.00022 2.07088 R8 2.88605 -0.00005 -0.00016 0.00009 -0.00006 2.88599 R9 2.07458 -0.00014 0.00003 0.00009 0.00012 2.07470 R10 2.07145 -0.00007 0.00013 -0.00075 -0.00063 2.07082 R11 2.06732 0.00001 -0.00002 0.00002 0.00000 2.06732 R12 2.06387 0.00006 -0.00004 0.00019 0.00015 2.06402 R13 2.06977 -0.00003 0.00000 0.00002 0.00002 2.06979 A1 1.94638 0.00010 0.00014 -0.00098 -0.00085 1.94554 A2 1.94429 -0.00010 -0.00064 0.00149 0.00085 1.94514 A3 1.92891 0.00007 0.00039 0.00030 0.00069 1.92960 A4 1.88354 -0.00001 0.00001 -0.00025 -0.00024 1.88330 A5 1.87910 -0.00008 -0.00007 -0.00029 -0.00036 1.87874 A6 1.87884 0.00002 0.00018 -0.00031 -0.00013 1.87871 A7 2.00430 -0.00015 -0.00082 0.00002 -0.00089 2.00341 A8 1.89125 0.00100 -0.00566 -0.00038 -0.00605 1.88520 A9 1.91126 -0.00095 0.00658 0.00041 0.00702 1.91829 A10 1.89980 0.00012 0.00054 -0.00260 -0.00218 1.89761 A11 1.89960 0.00008 -0.00090 0.00408 0.00311 1.90271 A12 1.85154 -0.00009 0.00043 -0.00175 -0.00122 1.85032 A13 2.00488 -0.00019 -0.00077 -0.00047 -0.00133 2.00355 A14 1.89997 0.00013 0.00056 -0.00260 -0.00218 1.89780 A15 1.89969 0.00009 -0.00089 0.00433 0.00337 1.90306 A16 1.89162 0.00098 -0.00562 -0.00120 -0.00683 1.88479 A17 1.91128 -0.00095 0.00658 0.00014 0.00675 1.91803 A18 1.85015 -0.00003 0.00028 -0.00024 0.00015 1.85030 A19 1.92861 0.00008 0.00036 0.00049 0.00085 1.92946 A20 1.94634 0.00011 0.00014 -0.00093 -0.00079 1.94555 A21 1.94429 -0.00011 -0.00064 0.00141 0.00078 1.94507 A22 1.87906 -0.00008 -0.00007 -0.00011 -0.00019 1.87887 A23 1.87881 0.00002 0.00017 -0.00016 0.00001 1.87882 A24 1.88397 -0.00004 0.00006 -0.00075 -0.00069 1.88327 D1 -1.11039 -0.00056 0.00113 -0.01240 -0.01128 -1.12167 D2 1.01753 0.00024 -0.00325 -0.01603 -0.01921 0.99832 D3 3.02981 0.00019 -0.00209 -0.01810 -0.02025 3.00957 D4 0.99528 -0.00058 0.00080 -0.01237 -0.01159 0.98370 D5 3.12320 0.00022 -0.00358 -0.01601 -0.01952 3.10369 D6 -1.14770 0.00017 -0.00242 -0.01808 -0.02055 -1.16825 D7 3.08319 -0.00057 0.00087 -0.01159 -0.01074 3.07245 D8 -1.07208 0.00023 -0.00352 -0.01522 -0.01867 -1.09074 D9 0.94021 0.00017 -0.00236 -0.01729 -0.01970 0.92051 D10 0.69813 0.00285 0.00000 0.00000 0.00000 0.69813 D11 -1.42616 0.00161 0.00752 0.00385 0.01138 -1.41478 D12 2.84786 0.00153 0.00736 0.00321 0.01056 2.85842 D13 -1.42515 0.00156 0.00763 0.00244 0.01007 -1.41507 D14 2.73375 0.00032 0.01514 0.00629 0.02145 2.75520 D15 0.72458 0.00025 0.01499 0.00565 0.02063 0.74522 D16 2.84736 0.00156 0.00731 0.00372 0.01102 2.85838 D17 0.72307 0.00032 0.01483 0.00758 0.02240 0.74547 D18 -1.28609 0.00024 0.01467 0.00693 0.02158 -1.26451 D19 3.08310 -0.00057 0.00086 -0.01143 -0.01059 3.07251 D20 -1.11076 -0.00054 0.00110 -0.01186 -0.01078 -1.12153 D21 0.99543 -0.00058 0.00082 -0.01247 -0.01167 0.98376 D22 -1.07126 0.00020 -0.00343 -0.01603 -0.01939 -1.09065 D23 1.01806 0.00023 -0.00319 -0.01646 -0.01958 0.99849 D24 3.12425 0.00018 -0.00347 -0.01707 -0.02047 3.10378 D25 0.93958 0.00019 -0.00242 -0.01690 -0.01938 0.92020 D26 3.02891 0.00022 -0.00218 -0.01732 -0.01956 3.00934 D27 -1.14809 0.00018 -0.00246 -0.01794 -0.02046 -1.16855 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.021853 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-2.894705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126225 -0.214371 -0.078766 2 6 0 0.118684 0.137571 1.387115 3 6 0 1.544988 -0.137454 1.885680 4 6 0 2.649851 0.214337 0.891768 5 1 0 3.634858 0.057829 1.341278 6 1 0 2.592892 -0.405966 -0.005425 7 1 0 2.589627 1.262773 0.580629 8 1 0 1.634175 -1.204497 2.128186 9 1 0 1.704703 0.400824 2.826741 10 1 0 -0.102073 1.204633 1.521567 11 1 0 -0.592246 -0.400849 2.023981 12 1 0 0.477237 0.405994 -0.745075 13 1 0 0.114810 -1.262810 -0.284613 14 1 0 -1.176712 -0.058014 -0.341050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527302 0.000000 3 C 2.580295 1.535757 0.000000 4 C 2.971923 2.580323 1.527200 0.000000 5 H 4.029438 3.517377 2.168425 1.093980 0.000000 6 H 2.726845 2.890727 2.178642 1.092234 1.764769 7 H 3.161109 2.832324 2.180611 1.095287 1.767197 8 H 2.991655 2.155701 1.097882 2.138555 2.493075 9 H 3.488945 2.158074 1.095832 2.161528 2.459623 10 H 2.138977 1.097922 2.155594 2.991725 3.913095 11 H 2.161827 1.095863 2.157840 3.488775 4.306376 12 H 1.092239 2.178725 2.890727 2.726947 3.800613 13 H 1.095306 2.180769 2.832315 3.161055 4.096138 14 H 1.093966 2.168607 3.517426 4.029467 5.098515 6 7 8 9 10 6 H 0.000000 7 H 1.768661 0.000000 8 H 2.471656 3.065165 0.000000 9 H 3.075867 2.563409 1.752144 0.000000 10 H 3.491213 2.852015 3.030916 2.369394 0.000000 11 H 3.776720 3.869782 2.369316 2.561851 1.752217 12 H 2.383770 2.636997 3.491105 3.776847 2.472062 13 H 2.636857 3.640320 2.851924 3.869879 3.065551 14 H 3.800477 4.096252 3.913136 4.306738 2.493686 11 12 13 14 11 H 0.000000 12 H 3.076111 0.000000 13 H 2.563691 1.768696 0.000000 14 H 2.460184 1.764678 1.767130 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3720603 5.1715987 4.1120293 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9404845466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000250 0.000487 0.001062 Rot= 1.000000 -0.000027 0.000022 0.000105 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6161023. 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) = -157.293963693 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047620504D-01 E2= -0.6041817581D-01 alpha-beta T2 = 0.1356939078D+00 E2= -0.4080007294D+00 beta-beta T2 = 0.2047620504D-01 E2= -0.6041817581D-01 ANorm= 0.1084733293D+01 E2 = -0.5288370810D+00 EUMP2 = -0.15782280077353D+03 IDoAtm=11111111111111 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=6143276. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.16D-05 Max=3.28D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.38D-06 Max=5.17D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-06 Max=1.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.05D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.18D-08 Max=3.72D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.24D-09 Max=4.74D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.14D-10 Max=7.83D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.29D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-11 Max=1.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001013584 -0.003560859 0.001052808 2 6 0.001660947 0.006621689 -0.000812336 3 6 -0.000751460 -0.006651328 -0.001676658 4 6 0.000157179 0.003588504 0.001419296 5 1 0.000009598 0.000007965 -0.000002393 6 1 -0.000003171 0.000002649 0.000013273 7 1 -0.000011366 0.000024226 0.000001303 8 1 -0.000019938 -0.000001186 0.000002913 9 1 0.000022702 0.000019305 0.000018580 10 1 -0.000001562 -0.000029411 -0.000029024 11 1 -0.000047012 -0.000004492 -0.000041921 12 1 0.000002422 -0.000006738 0.000020551 13 1 0.000016658 -0.000008312 0.000025860 14 1 -0.000021414 -0.000002013 0.000007748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006651328 RMS 0.001722566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003485523 RMS 0.000746520 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 5 out of 19 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= -2.86D-05 DEPred=-2.89D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 4.0363D+00 2.6752D-01 Trust test= 9.89D-01 RLast= 8.92D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00380 0.00422 0.01480 0.03362 0.04318 Eigenvalues --- 0.04870 0.05487 0.05508 0.05590 0.05625 Eigenvalues --- 0.07656 0.09175 0.11827 0.12483 0.13335 Eigenvalues --- 0.15632 0.16001 0.16019 0.16301 0.16504 Eigenvalues --- 0.21199 0.27807 0.29430 0.31303 0.33659 Eigenvalues --- 0.33988 0.34039 0.34144 0.34301 0.34370 Eigenvalues --- 0.34593 0.34709 0.35324 0.35575 0.37811 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.27513978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00924 -0.00924 Iteration 1 RMS(Cart)= 0.00066369 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88618 -0.00008 0.00001 -0.00017 -0.00017 2.88601 R2 2.06403 -0.00002 0.00000 -0.00005 -0.00005 2.06398 R3 2.06983 0.00001 0.00000 0.00001 0.00001 2.06983 R4 2.06730 0.00002 0.00000 0.00005 0.00005 2.06735 R5 2.90216 -0.00009 -0.00001 -0.00020 -0.00021 2.90195 R6 2.07477 -0.00003 0.00000 -0.00008 -0.00008 2.07470 R7 2.07088 0.00001 0.00000 0.00004 0.00003 2.07091 R8 2.88599 0.00001 0.00000 0.00013 0.00012 2.88611 R9 2.07470 0.00000 0.00000 0.00000 0.00000 2.07469 R10 2.07082 0.00003 -0.00001 0.00008 0.00007 2.07090 R11 2.06732 0.00001 0.00000 0.00002 0.00002 2.06734 R12 2.06402 -0.00001 0.00000 -0.00005 -0.00005 2.06398 R13 2.06979 0.00002 0.00000 0.00005 0.00005 2.06984 A1 1.94554 -0.00001 -0.00001 0.00006 0.00005 1.94558 A2 1.94514 -0.00004 0.00001 -0.00030 -0.00030 1.94485 A3 1.92960 0.00000 0.00001 -0.00001 0.00000 1.92960 A4 1.88330 0.00002 0.00000 0.00005 0.00005 1.88335 A5 1.87874 0.00002 0.00000 0.00015 0.00015 1.87889 A6 1.87871 0.00002 0.00000 0.00007 0.00007 1.87877 A7 2.00341 -0.00010 -0.00001 -0.00040 -0.00040 2.00300 A8 1.88520 0.00140 -0.00006 -0.00012 -0.00017 1.88503 A9 1.91829 -0.00138 0.00006 -0.00035 -0.00028 1.91800 A10 1.89761 0.00001 -0.00002 0.00021 0.00019 1.89781 A11 1.90271 0.00013 0.00003 0.00063 0.00066 1.90337 A12 1.85032 -0.00003 -0.00001 0.00005 0.00004 1.85036 A13 2.00355 -0.00012 -0.00001 -0.00052 -0.00053 2.00301 A14 1.89780 -0.00001 -0.00002 0.00005 0.00003 1.89783 A15 1.90306 0.00011 0.00003 0.00026 0.00029 1.90335 A16 1.88479 0.00143 -0.00006 0.00032 0.00026 1.88505 A17 1.91803 -0.00135 0.00006 -0.00012 -0.00006 1.91797 A18 1.85030 -0.00003 0.00000 0.00006 0.00006 1.85036 A19 1.92946 0.00002 0.00001 0.00019 0.00020 1.92966 A20 1.94555 -0.00001 -0.00001 0.00001 0.00000 1.94555 A21 1.94507 -0.00002 0.00001 -0.00022 -0.00022 1.94485 A22 1.87887 0.00000 0.00000 0.00002 0.00001 1.87889 A23 1.87882 0.00000 0.00000 -0.00005 -0.00005 1.87876 A24 1.88327 0.00001 -0.00001 0.00007 0.00006 1.88334 D1 -1.12167 -0.00065 -0.00010 -0.00028 -0.00039 -1.12206 D2 0.99832 0.00033 -0.00018 -0.00036 -0.00054 0.99778 D3 3.00957 0.00034 -0.00019 -0.00055 -0.00074 3.00883 D4 0.98370 -0.00066 -0.00011 -0.00039 -0.00049 0.98320 D5 3.10369 0.00032 -0.00018 -0.00046 -0.00064 3.10305 D6 -1.16825 0.00033 -0.00019 -0.00065 -0.00084 -1.16910 D7 3.07245 -0.00066 -0.00010 -0.00051 -0.00061 3.07185 D8 -1.09074 0.00031 -0.00017 -0.00058 -0.00076 -1.09150 D9 0.92051 0.00033 -0.00018 -0.00078 -0.00096 0.91955 D10 0.69813 0.00349 0.00000 0.00000 0.00000 0.69813 D11 -1.41478 0.00172 0.00011 -0.00010 0.00000 -1.41478 D12 2.85842 0.00171 0.00010 -0.00033 -0.00024 2.85818 D13 -1.41507 0.00174 0.00009 0.00026 0.00035 -1.41472 D14 2.75520 -0.00002 0.00020 0.00016 0.00036 2.75556 D15 0.74522 -0.00003 0.00019 -0.00007 0.00012 0.74533 D16 2.85838 0.00170 0.00010 -0.00025 -0.00015 2.85824 D17 0.74547 -0.00006 0.00021 -0.00035 -0.00015 0.74533 D18 -1.26451 -0.00008 0.00020 -0.00058 -0.00038 -1.26490 D19 3.07251 -0.00066 -0.00010 -0.00058 -0.00068 3.07184 D20 -1.12153 -0.00066 -0.00010 -0.00043 -0.00053 -1.12206 D21 0.98376 -0.00066 -0.00011 -0.00049 -0.00059 0.98317 D22 -1.09065 0.00030 -0.00018 -0.00062 -0.00080 -1.09145 D23 0.99849 0.00031 -0.00018 -0.00047 -0.00065 0.99784 D24 3.10378 0.00030 -0.00019 -0.00053 -0.00072 3.10307 D25 0.92020 0.00035 -0.00018 -0.00044 -0.00062 0.91959 D26 3.00934 0.00035 -0.00018 -0.00029 -0.00047 3.00887 D27 -1.16855 0.00035 -0.00019 -0.00035 -0.00054 -1.16908 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002214 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.979464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125604 -0.214169 -0.078545 2 6 0 0.118745 0.137688 1.387357 3 6 0 1.544863 -0.137730 1.885895 4 6 0 2.649332 0.214185 0.891488 5 1 0 3.634640 0.058280 1.340574 6 1 0 2.592258 -0.406322 -0.005526 7 1 0 2.588455 1.262571 0.580216 8 1 0 1.633815 -1.204821 2.128270 9 1 0 1.705060 0.400487 2.826955 10 1 0 -0.101810 1.204787 1.521520 11 1 0 -0.592885 -0.400514 2.023656 12 1 0 0.477885 0.406354 -0.744637 13 1 0 0.115930 -1.262550 -0.284117 14 1 0 -1.176118 -0.058246 -0.341092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527212 0.000000 3 C 2.579792 1.535645 0.000000 4 C 2.970644 2.579847 1.527266 0.000000 5 H 4.028345 3.517102 2.168631 1.093991 0.000000 6 H 2.725625 2.890387 2.178681 1.092209 1.764766 7 H 3.159247 2.831308 2.180533 1.095312 1.767191 8 H 2.991150 2.155625 1.097881 2.138804 2.493830 9 H 3.488705 2.158217 1.095872 2.161571 2.459616 10 H 2.138740 1.097882 2.155609 2.991156 3.912579 11 H 2.161556 1.095881 2.158240 3.488787 4.306861 12 H 1.092212 2.178661 2.890358 2.725622 3.799258 13 H 1.095309 2.180482 2.831258 3.159260 4.094573 14 H 1.093994 2.168548 3.517034 4.028343 5.097546 6 7 8 9 10 6 H 0.000000 7 H 1.768703 0.000000 8 H 2.471700 3.065262 0.000000 9 H 3.075875 2.563477 1.752213 0.000000 10 H 3.490780 2.850775 3.030965 2.369776 0.000000 11 H 3.776606 3.869146 2.369820 2.562702 1.752223 12 H 2.382709 2.634928 3.490796 3.776541 2.471641 13 H 2.634947 3.638226 2.850775 3.869082 3.065206 14 H 3.799266 4.094555 3.912558 4.306756 2.493735 11 12 13 14 11 H 0.000000 12 H 3.075879 0.000000 13 H 2.563463 1.768709 0.000000 14 H 2.459541 1.764775 1.767197 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3689906 5.1748043 4.1138244 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9522646722 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000007 0.000105 0.000130 Rot= 1.000000 -0.000017 -0.000005 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6161023. 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) = -157.293957521 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047662386D-01 E2= -0.6042002849D-01 alpha-beta T2 = 0.1356930035D+00 E2= -0.4080034119D+00 beta-beta T2 = 0.2047662386D-01 E2= -0.6042002849D-01 ANorm= 0.1084733263D+01 E2 = -0.5288434689D+00 EUMP2 = -0.15782280098979D+03 IDoAtm=11111111111111 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=6143276. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.16D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.38D-06 Max=5.17D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-06 Max=1.59D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.06D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-08 Max=3.72D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.25D-09 Max=4.75D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.14D-10 Max=7.82D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.29D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-11 Max=1.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060934 -0.003603037 0.001020307 2 6 0.001593407 0.006626556 -0.000834765 3 6 -0.000703968 -0.006615582 -0.001654910 4 6 0.000168722 0.003596181 0.001467582 5 1 -0.000002012 0.000000120 0.000004634 6 1 0.000001055 0.000000578 0.000004498 7 1 -0.000003611 0.000006312 -0.000000979 8 1 -0.000003642 0.000001466 -0.000002113 9 1 0.000006055 0.000004520 -0.000002123 10 1 0.000002862 -0.000001813 0.000004386 11 1 0.000002166 -0.000003085 -0.000009475 12 1 -0.000004481 -0.000001910 0.000005697 13 1 0.000003337 -0.000008088 -0.000001655 14 1 0.000001045 -0.000002218 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626556 RMS 0.001721094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489682 RMS 0.000746633 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 5 out of 19 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= -2.16D-07 DEPred=-1.98D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.13D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00353 0.00422 0.01482 0.03394 0.04299 Eigenvalues --- 0.04842 0.05487 0.05510 0.05592 0.05631 Eigenvalues --- 0.07684 0.09058 0.11702 0.12479 0.13328 Eigenvalues --- 0.15646 0.16002 0.16063 0.16351 0.16525 Eigenvalues --- 0.21107 0.27396 0.29828 0.31861 0.33645 Eigenvalues --- 0.33945 0.34028 0.34182 0.34265 0.34319 Eigenvalues --- 0.34581 0.34859 0.35356 0.35550 0.36565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13316009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11728 -0.11809 0.00081 Iteration 1 RMS(Cart)= 0.00021487 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88601 0.00002 -0.00002 0.00010 0.00008 2.88610 R2 2.06398 -0.00001 -0.00001 -0.00002 -0.00002 2.06396 R3 2.06983 0.00001 0.00000 0.00002 0.00003 2.06986 R4 2.06735 0.00000 0.00001 -0.00001 0.00000 2.06735 R5 2.90195 -0.00002 -0.00002 -0.00004 -0.00006 2.90189 R6 2.07470 0.00000 -0.00001 0.00000 -0.00001 2.07469 R7 2.07091 -0.00001 0.00000 -0.00002 -0.00001 2.07090 R8 2.88611 -0.00001 0.00001 -0.00003 -0.00002 2.88610 R9 2.07469 0.00000 0.00000 -0.00001 -0.00001 2.07468 R10 2.07090 0.00000 0.00001 0.00000 0.00001 2.07090 R11 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R12 2.06398 0.00000 -0.00001 -0.00001 -0.00001 2.06396 R13 2.06984 0.00001 0.00001 0.00001 0.00002 2.06986 A1 1.94558 0.00000 0.00001 0.00000 0.00001 1.94559 A2 1.94485 0.00000 -0.00004 0.00001 -0.00003 1.94482 A3 1.92960 0.00000 0.00000 0.00002 0.00002 1.92963 A4 1.88335 0.00000 0.00001 0.00000 0.00000 1.88335 A5 1.87889 0.00000 0.00002 -0.00002 0.00000 1.87889 A6 1.87877 0.00000 0.00001 -0.00001 -0.00001 1.87877 A7 2.00300 0.00000 -0.00005 -0.00002 -0.00007 2.00293 A8 1.88503 0.00139 -0.00002 0.00010 0.00009 1.88511 A9 1.91800 -0.00138 -0.00004 -0.00006 -0.00010 1.91790 A10 1.89781 -0.00004 0.00002 0.00002 0.00004 1.89785 A11 1.90337 0.00006 0.00007 -0.00005 0.00003 1.90340 A12 1.85036 -0.00001 0.00001 0.00002 0.00003 1.85039 A13 2.00301 -0.00001 -0.00006 -0.00005 -0.00011 2.00290 A14 1.89783 -0.00003 0.00001 0.00002 0.00003 1.89786 A15 1.90335 0.00006 0.00003 0.00004 0.00007 1.90342 A16 1.88505 0.00139 0.00004 0.00001 0.00004 1.88509 A17 1.91797 -0.00137 -0.00001 -0.00005 -0.00006 1.91791 A18 1.85036 -0.00001 0.00001 0.00004 0.00004 1.85040 A19 1.92966 -0.00001 0.00002 -0.00005 -0.00003 1.92963 A20 1.94555 0.00000 0.00000 0.00004 0.00004 1.94559 A21 1.94485 0.00000 -0.00003 -0.00003 -0.00005 1.94480 A22 1.87889 0.00000 0.00000 0.00001 0.00001 1.87890 A23 1.87876 0.00000 -0.00001 0.00001 0.00001 1.87877 A24 1.88334 0.00000 0.00001 0.00002 0.00002 1.88336 D1 -1.12206 -0.00066 -0.00004 -0.00035 -0.00038 -1.12244 D2 0.99778 0.00032 -0.00005 -0.00027 -0.00032 0.99747 D3 3.00883 0.00034 -0.00007 -0.00022 -0.00029 3.00854 D4 0.98320 -0.00067 -0.00005 -0.00034 -0.00039 0.98281 D5 3.10305 0.00032 -0.00006 -0.00026 -0.00032 3.10272 D6 -1.16910 0.00034 -0.00008 -0.00021 -0.00030 -1.16939 D7 3.07185 -0.00066 -0.00006 -0.00034 -0.00040 3.07144 D8 -1.09150 0.00032 -0.00007 -0.00026 -0.00033 -1.09183 D9 0.91955 0.00034 -0.00010 -0.00021 -0.00031 0.91924 D10 0.69813 0.00349 0.00000 0.00000 0.00000 0.69813 D11 -1.41478 0.00172 -0.00001 0.00001 0.00000 -1.41477 D12 2.85818 0.00172 -0.00004 -0.00007 -0.00010 2.85808 D13 -1.41472 0.00172 0.00003 -0.00012 -0.00009 -1.41481 D14 2.75556 -0.00005 0.00002 -0.00011 -0.00009 2.75547 D15 0.74533 -0.00005 0.00000 -0.00019 -0.00020 0.74514 D16 2.85824 0.00172 -0.00003 -0.00013 -0.00016 2.85808 D17 0.74533 -0.00004 -0.00004 -0.00012 -0.00016 0.74517 D18 -1.26490 -0.00004 -0.00006 -0.00020 -0.00027 -1.26516 D19 3.07184 -0.00066 -0.00007 -0.00031 -0.00038 3.07146 D20 -1.12206 -0.00066 -0.00005 -0.00031 -0.00036 -1.12242 D21 0.98317 -0.00066 -0.00006 -0.00028 -0.00034 0.98283 D22 -1.09145 0.00032 -0.00008 -0.00031 -0.00039 -1.09184 D23 0.99784 0.00032 -0.00006 -0.00031 -0.00037 0.99747 D24 3.10307 0.00032 -0.00007 -0.00028 -0.00035 3.10272 D25 0.91959 0.00034 -0.00006 -0.00029 -0.00035 0.91924 D26 3.00887 0.00034 -0.00004 -0.00029 -0.00033 3.00854 D27 -1.16908 0.00034 -0.00005 -0.00026 -0.00031 -1.16939 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.426496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5356 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5273 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4738 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4315 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.5581 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.9079 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6526 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6457 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7636 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.0041 -DE/DX = 0.0014 ! ! A9 A(1,2,11) 109.8935 -DE/DX = -0.0014 ! ! A10 A(3,2,10) 108.7363 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0549 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 106.0179 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7643 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7376 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0537 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.0055 -DE/DX = 0.0014 ! ! A17 A(4,3,9) 109.8915 -DE/DX = -0.0014 ! ! A18 A(8,3,9) 106.0177 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5612 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4718 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4316 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6523 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6453 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9074 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -64.2893 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) 57.1687 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 172.3931 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) 56.3334 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 177.7915 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) -66.9842 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 176.0038 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) -62.5381 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) 52.6862 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 40.0 -DE/DX = 0.0035 ! ! D11 D(1,2,3,8) -81.0607 -DE/DX = 0.0017 ! ! D12 D(1,2,3,9) 163.7619 -DE/DX = 0.0017 ! ! D13 D(10,2,3,4) -81.0575 -DE/DX = 0.0017 ! ! D14 D(10,2,3,8) 157.8818 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 42.7044 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 163.765 -DE/DX = 0.0017 ! ! D17 D(11,2,3,8) 42.7042 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -72.4732 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.0034 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -64.2894 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 56.3314 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -62.5354 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 57.1719 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) 177.7926 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 52.6885 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 172.3957 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -66.9836 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02452141 RMS(Int)= 0.01770668 Iteration 2 RMS(Cart)= 0.00033700 RMS(Int)= 0.01770503 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.01770503 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01770503 Iteration 1 RMS(Cart)= 0.01616173 RMS(Int)= 0.01166074 Iteration 2 RMS(Cart)= 0.01064983 RMS(Int)= 0.01290525 Iteration 3 RMS(Cart)= 0.00701576 RMS(Int)= 0.01483501 Iteration 4 RMS(Cart)= 0.00462159 RMS(Int)= 0.01642638 Iteration 5 RMS(Cart)= 0.00304457 RMS(Int)= 0.01757509 Iteration 6 RMS(Cart)= 0.00200577 RMS(Int)= 0.01836689 Iteration 7 RMS(Cart)= 0.00132148 RMS(Int)= 0.01890176 Iteration 8 RMS(Cart)= 0.00087067 RMS(Int)= 0.01925938 Iteration 9 RMS(Cart)= 0.00057366 RMS(Int)= 0.01949715 Iteration 10 RMS(Cart)= 0.00037798 RMS(Int)= 0.01965471 Iteration 11 RMS(Cart)= 0.00024905 RMS(Int)= 0.01975890 Iteration 12 RMS(Cart)= 0.00016410 RMS(Int)= 0.01982771 Iteration 13 RMS(Cart)= 0.00010813 RMS(Int)= 0.01987312 Iteration 14 RMS(Cart)= 0.00007125 RMS(Int)= 0.01990307 Iteration 15 RMS(Cart)= 0.00004694 RMS(Int)= 0.01992282 Iteration 16 RMS(Cart)= 0.00003093 RMS(Int)= 0.01993584 Iteration 17 RMS(Cart)= 0.00002038 RMS(Int)= 0.01994442 Iteration 18 RMS(Cart)= 0.00001343 RMS(Int)= 0.01995007 Iteration 19 RMS(Cart)= 0.00000885 RMS(Int)= 0.01995380 Iteration 20 RMS(Cart)= 0.00000583 RMS(Int)= 0.01995625 Iteration 21 RMS(Cart)= 0.00000384 RMS(Int)= 0.01995787 Iteration 22 RMS(Cart)= 0.00000253 RMS(Int)= 0.01995894 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.01995964 Iteration 24 RMS(Cart)= 0.00000110 RMS(Int)= 0.01996010 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.01996041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160624 -0.253804 -0.075560 2 6 0 0.135869 0.173504 1.360701 3 6 0 1.548107 -0.173513 1.854401 4 6 0 2.674828 0.253809 0.915657 5 1 0 3.649614 0.070157 1.377149 6 1 0 2.643699 -0.300905 -0.025005 7 1 0 2.615482 1.321870 0.679035 8 1 0 1.586313 -1.247384 2.080075 9 1 0 1.734801 0.342320 2.803144 10 1 0 -0.034620 1.247372 1.513458 11 1 0 -0.601242 -0.342340 1.986500 12 1 0 0.449758 0.300922 -0.791963 13 1 0 0.033214 -1.321860 -0.223709 14 1 0 -1.210632 -0.070148 -0.321868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527529 0.000000 3 C 2.578945 1.535766 0.000000 4 C 3.046304 2.578919 1.527529 0.000000 5 H 4.090626 3.515303 2.168750 1.094034 0.000000 6 H 2.805174 2.904214 2.179156 1.092485 1.765102 7 H 3.280080 2.816363 2.181043 1.095567 1.767364 8 H 2.947160 2.154115 1.097993 2.189593 2.547005 9 H 3.497848 2.160030 1.095925 2.110471 2.402924 10 H 2.189607 1.097995 2.154108 2.947141 3.870142 11 H 2.110468 1.095925 2.160012 3.497818 4.314074 12 H 1.092483 2.179157 2.904256 2.805196 3.872645 13 H 1.095567 2.181056 2.816406 3.280094 4.192709 14 H 1.094036 2.168748 3.515319 4.090625 5.150566 6 7 8 9 10 6 H 0.000000 7 H 1.769143 0.000000 8 H 2.538750 3.102124 0.000000 9 H 3.039451 2.499391 1.752723 0.000000 10 H 3.455058 2.779362 3.028578 2.369233 0.000000 11 H 3.818051 3.850503 2.369231 2.567638 1.752715 12 H 2.400792 2.810078 3.455085 3.818095 2.538770 13 H 2.810066 3.804257 2.779404 3.850550 3.102145 14 H 3.872628 4.192693 3.870157 4.314094 2.547014 11 12 13 14 11 H 0.000000 12 H 3.039448 0.000000 13 H 2.499404 1.769136 0.000000 14 H 2.402917 1.765099 1.767363 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7111971 4.9869309 4.0777625 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6217975325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.20D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.003031 -0.009015 -0.008611 Rot= 0.999998 0.000596 0.000001 -0.001699 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160883. 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) = -157.293968820 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047339592D-01 E2= -0.6039436077D-01 alpha-beta T2 = 0.1357277900D+00 E2= -0.4079669206D+00 beta-beta T2 = 0.2047339592D-01 E2= -0.6039436077D-01 ANorm= 0.1084746321D+01 E2 = -0.5287556422D+00 EUMP2 = -0.15782272446232D+03 IDoAtm=11111111111111 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=6143158. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.16D-05 Max=2.80D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.67D-06 Max=5.42D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.19D-07 Max=2.34D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.87D-09 Max=7.29D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.48D-10 Max=7.47D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-10 Max=1.01D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-11 Max=1.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002072520 0.004435792 -0.001732686 2 6 -0.000955015 -0.004170186 0.002860504 3 6 -0.001031637 0.004169173 0.002823592 4 6 -0.000541991 -0.004434456 -0.002645855 5 1 -0.000018320 -0.000095107 -0.000206537 6 1 0.000831457 0.000376896 -0.000985827 7 1 -0.001240246 -0.000522713 0.000807682 8 1 0.004104607 0.000444403 -0.003751709 9 1 -0.004510271 -0.001937328 0.003113473 10 1 -0.000873306 -0.000445353 -0.005494672 11 1 0.001586176 0.001937018 0.005244899 12 1 -0.000035218 -0.000375717 -0.001289934 13 1 0.000467188 0.000522570 0.001406501 14 1 0.000144058 0.000095007 -0.000149433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494672 RMS 0.002416831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005268797 RMS 0.001903769 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00422 0.01482 0.03381 0.04311 Eigenvalues --- 0.04851 0.05486 0.05509 0.05593 0.05633 Eigenvalues --- 0.07681 0.08986 0.11744 0.12475 0.13336 Eigenvalues --- 0.15659 0.16002 0.16066 0.16349 0.16525 Eigenvalues --- 0.21079 0.27385 0.29858 0.31872 0.33646 Eigenvalues --- 0.33948 0.34028 0.34185 0.34262 0.34319 Eigenvalues --- 0.34580 0.34861 0.35347 0.35550 0.36578 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72008611D-03 EMin= 3.53481990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03456769 RMS(Int)= 0.00109234 Iteration 2 RMS(Cart)= 0.00114436 RMS(Int)= 0.00032554 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00032554 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88661 -0.00016 0.00000 -0.00036 -0.00036 2.88625 R2 2.06449 0.00064 0.00000 0.00001 0.00001 2.06451 R3 2.07032 -0.00062 0.00000 -0.00029 -0.00029 2.07003 R4 2.06743 -0.00009 0.00000 -0.00026 -0.00026 2.06717 R5 2.90218 -0.00203 0.00000 -0.00742 -0.00742 2.89476 R6 2.07491 -0.00106 0.00000 -0.00036 -0.00036 2.07455 R7 2.07100 0.00102 0.00000 0.00086 0.00086 2.07186 R8 2.88661 -0.00016 0.00000 -0.00121 -0.00121 2.88540 R9 2.07491 -0.00106 0.00000 -0.00020 -0.00020 2.07471 R10 2.07100 0.00102 0.00000 0.00122 0.00122 2.07221 R11 2.06742 -0.00009 0.00000 -0.00023 -0.00023 2.06720 R12 2.06450 0.00063 0.00000 -0.00001 -0.00001 2.06449 R13 2.07032 -0.00062 0.00000 -0.00046 -0.00046 2.06986 A1 1.94560 0.00207 0.00000 0.00230 0.00230 1.94790 A2 1.94499 -0.00250 0.00000 -0.00629 -0.00629 1.93870 A3 1.92945 0.00030 0.00000 0.00404 0.00404 1.93349 A4 1.88335 0.00006 0.00000 -0.00025 -0.00025 1.88310 A5 1.87900 -0.00074 0.00000 -0.00118 -0.00119 1.87781 A6 1.87866 0.00083 0.00000 0.00142 0.00143 1.88008 A7 2.00153 -0.00249 0.00000 -0.00582 -0.00639 1.99514 A8 1.95440 -0.00371 0.00000 -0.04989 -0.04980 1.90459 A9 1.84906 0.00527 0.00000 0.05890 0.05922 1.90828 A10 1.89553 0.00393 0.00000 0.00625 0.00535 1.90088 A11 1.90559 -0.00249 0.00000 -0.00969 -0.01014 1.89545 A12 1.85092 -0.00045 0.00000 0.00258 0.00337 1.85429 A13 2.00150 -0.00248 0.00000 -0.00501 -0.00559 1.99591 A14 1.89554 0.00393 0.00000 0.00668 0.00580 1.90134 A15 1.90561 -0.00249 0.00000 -0.00838 -0.00888 1.89673 A16 1.95438 -0.00370 0.00000 -0.05099 -0.05088 1.90350 A17 1.84906 0.00527 0.00000 0.05870 0.05900 1.90807 A18 1.85093 -0.00045 0.00000 0.00119 0.00200 1.85293 A19 1.92946 0.00030 0.00000 0.00285 0.00285 1.93230 A20 1.94560 0.00207 0.00000 0.00253 0.00252 1.94812 A21 1.94497 -0.00250 0.00000 -0.00659 -0.00659 1.93838 A22 1.87901 -0.00074 0.00000 -0.00077 -0.00078 1.87823 A23 1.87866 0.00083 0.00000 0.00183 0.00183 1.88049 A24 1.88336 0.00006 0.00000 0.00026 0.00026 1.88362 D1 -1.15559 -0.00008 0.00000 0.01656 0.01644 -1.13915 D2 1.01455 0.00019 0.00000 -0.02113 -0.02062 0.99393 D3 3.02471 0.00084 0.00000 -0.00909 -0.00947 3.01524 D4 0.94978 -0.00031 0.00000 0.01349 0.01337 0.96316 D5 3.11992 -0.00004 0.00000 -0.02419 -0.02369 3.09623 D6 -1.15311 0.00061 0.00000 -0.01215 -0.01253 -1.16564 D7 3.03827 -0.00071 0.00000 0.01385 0.01372 3.05199 D8 -1.07478 -0.00044 0.00000 -0.02384 -0.02334 -1.09812 D9 0.93538 0.00022 0.00000 -0.01180 -0.01218 0.92320 D10 0.87266 -0.00377 0.00000 0.00000 0.00000 0.87266 D11 -1.32828 -0.00016 0.00000 0.06628 0.06637 -1.26190 D12 2.94403 -0.00043 0.00000 0.06573 0.06565 3.00968 D13 -1.32832 -0.00016 0.00000 0.06579 0.06588 -1.26244 D14 2.75393 0.00345 0.00000 0.13207 0.13225 2.88618 D15 0.74305 0.00318 0.00000 0.13152 0.13152 0.87458 D16 2.94403 -0.00043 0.00000 0.06452 0.06444 3.00847 D17 0.74309 0.00318 0.00000 0.13080 0.13081 0.87390 D18 -1.26779 0.00291 0.00000 0.13026 0.13009 -1.13770 D19 3.03828 -0.00071 0.00000 0.01418 0.01407 3.05235 D20 -1.15557 -0.00009 0.00000 0.01677 0.01667 -1.13890 D21 0.94980 -0.00031 0.00000 0.01430 0.01420 0.96399 D22 -1.07479 -0.00043 0.00000 -0.02316 -0.02266 -1.09745 D23 1.01455 0.00019 0.00000 -0.02057 -0.02006 0.99448 D24 3.11991 -0.00004 0.00000 -0.02304 -0.02253 3.09738 D25 0.93538 0.00022 0.00000 -0.01346 -0.01386 0.92152 D26 3.02472 0.00084 0.00000 -0.01087 -0.01127 3.01345 D27 -1.15310 0.00061 0.00000 -0.01334 -0.01374 -1.16684 Item Value Threshold Converged? Maximum Force 0.003864 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.112810 0.001800 NO RMS Displacement 0.034739 0.001200 NO Predicted change in Energy=-1.501058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151985 -0.260285 -0.069476 2 6 0 0.135144 0.172140 1.366950 3 6 0 1.544482 -0.171302 1.859242 4 6 0 2.663991 0.260239 0.914861 5 1 0 3.643413 0.068918 1.362938 6 1 0 2.622434 -0.281691 -0.032817 7 1 0 2.601503 1.331194 0.693761 8 1 0 1.610730 -1.254987 2.022324 9 1 0 1.697158 0.294908 2.839956 10 1 0 -0.017864 1.255755 1.453761 11 1 0 -0.593788 -0.295340 2.039389 12 1 0 0.470885 0.281707 -0.784887 13 1 0 0.035583 -1.331168 -0.203499 14 1 0 -1.197121 -0.070088 -0.330489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527336 0.000000 3 C 2.570189 1.531842 0.000000 4 C 3.028132 2.570450 1.526886 0.000000 5 H 4.070041 3.509790 2.170146 1.093913 0.000000 6 H 2.774744 2.889970 2.180379 1.092479 1.764500 7 H 3.270631 2.807048 2.175576 1.095323 1.768252 8 H 2.910709 2.154892 1.097888 2.152148 2.513824 9 H 3.491757 2.150513 1.096569 2.154520 2.453683 10 H 2.153281 1.097803 2.154491 2.910981 3.849907 11 H 2.154932 1.096381 2.149427 3.490895 4.306291 12 H 1.092490 2.180627 2.889506 2.774765 3.837104 13 H 1.095415 2.176271 2.806593 3.269837 4.174974 14 H 1.093898 2.171383 3.510207 4.070405 5.130087 6 7 8 9 10 6 H 0.000000 7 H 1.769111 0.000000 8 H 2.488866 3.071651 0.000000 9 H 3.072691 2.549094 1.754470 0.000000 10 H 3.397769 2.728438 3.046212 2.405424 0.000000 11 H 3.826004 3.829649 2.404394 2.497545 1.755148 12 H 2.347805 2.797741 3.397221 3.826671 2.489818 13 H 2.796843 3.804890 2.727853 3.829827 3.072709 14 H 3.836976 4.176389 3.850161 4.308340 2.516358 11 12 13 14 11 H 0.000000 12 H 3.072954 0.000000 13 H 2.549430 1.768860 0.000000 14 H 2.455824 1.764223 1.768052 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6507350 5.0411478 4.1102133 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8589763536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.17D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001837 -0.004963 0.004578 Rot= 0.999999 0.000377 -0.000006 -0.000944 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160939. 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) = -157.295429629 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2048049300D-01 E2= -0.6043111849D-01 alpha-beta T2 = 0.1356398994D+00 E2= -0.4079285685D+00 beta-beta T2 = 0.2048049300D-01 E2= -0.6043111849D-01 ANorm= 0.1084712351D+01 E2 = -0.5287908055D+00 EUMP2 = -0.15782422043488D+03 IDoAtm=11111111111111 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=6143196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.13D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-05 Max=2.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.54D-06 Max=5.42D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.07D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.20D-08 Max=3.93D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.18D-09 Max=6.51D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.87D-10 Max=6.48D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.30D-10 Max=9.39D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-11 Max=1.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520773 -0.001387993 0.000739918 2 6 0.000805414 0.002135245 -0.000287295 3 6 -0.000384072 -0.002414775 -0.000467640 4 6 0.000057493 0.001460867 0.000909592 5 1 0.000079382 0.000046800 -0.000074741 6 1 0.000047016 0.000009718 -0.000051745 7 1 -0.000055793 -0.000045837 -0.000020668 8 1 0.000283879 0.000086705 -0.000510506 9 1 -0.000062025 -0.000432165 0.000152670 10 1 -0.000030322 -0.000083075 -0.000627015 11 1 -0.000240607 0.000513318 0.000180685 12 1 0.000005066 0.000014404 -0.000055698 13 1 0.000060655 0.000099732 0.000111716 14 1 -0.000045315 -0.000002945 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414775 RMS 0.000664968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491636 RMS 0.000352060 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.50D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 4.0363D+00 9.6644D-01 Trust test= 9.97D-01 RLast= 3.22D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00422 0.01507 0.03443 0.04297 Eigenvalues --- 0.04852 0.05500 0.05523 0.05586 0.05615 Eigenvalues --- 0.07658 0.09059 0.11689 0.12425 0.13333 Eigenvalues --- 0.15502 0.16002 0.16054 0.16361 0.16511 Eigenvalues --- 0.21107 0.27304 0.29821 0.31887 0.33647 Eigenvalues --- 0.33947 0.34027 0.34181 0.34264 0.34319 Eigenvalues --- 0.34579 0.34851 0.35350 0.35535 0.36538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91319075D-05 EMin= 3.53200051D-03 Quartic linear search produced a step of 0.10565. Iteration 1 RMS(Cart)= 0.00577581 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00003405 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004119 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88625 -0.00029 -0.00004 -0.00059 -0.00063 2.88562 R2 2.06451 0.00005 0.00000 -0.00001 0.00000 2.06450 R3 2.07003 -0.00010 -0.00003 -0.00009 -0.00012 2.06992 R4 2.06717 0.00004 -0.00003 0.00011 0.00009 2.06725 R5 2.89476 0.00024 -0.00078 0.00077 -0.00001 2.89475 R6 2.07455 -0.00013 -0.00004 0.00015 0.00011 2.07465 R7 2.07186 0.00005 0.00009 -0.00026 -0.00017 2.07169 R8 2.88540 0.00004 -0.00013 0.00030 0.00018 2.88557 R9 2.07471 -0.00014 -0.00002 -0.00002 -0.00004 2.07467 R10 2.07221 -0.00006 0.00013 -0.00066 -0.00053 2.07168 R11 2.06720 0.00003 -0.00002 0.00010 0.00007 2.06727 R12 2.06449 0.00004 0.00000 0.00001 0.00000 2.06449 R13 2.06986 -0.00004 -0.00005 0.00010 0.00005 2.06991 A1 1.94790 0.00008 0.00024 -0.00113 -0.00089 1.94701 A2 1.93870 -0.00018 -0.00066 0.00077 0.00011 1.93880 A3 1.93349 0.00002 0.00043 -0.00004 0.00039 1.93388 A4 1.88310 0.00004 -0.00003 0.00008 0.00006 1.88316 A5 1.87781 -0.00002 -0.00013 0.00034 0.00022 1.87803 A6 1.88008 0.00008 0.00015 0.00000 0.00015 1.88024 A7 1.99514 -0.00023 -0.00067 -0.00043 -0.00119 1.99396 A8 1.90459 0.00037 -0.00526 -0.00227 -0.00753 1.89707 A9 1.90828 -0.00051 0.00626 -0.00070 0.00559 1.91387 A10 1.90088 0.00024 0.00057 -0.00168 -0.00123 1.89965 A11 1.89545 0.00024 -0.00107 0.00634 0.00520 1.90065 A12 1.85429 -0.00009 0.00036 -0.00132 -0.00086 1.85342 A13 1.99591 -0.00025 -0.00059 -0.00107 -0.00174 1.99417 A14 1.90134 0.00017 0.00061 -0.00224 -0.00175 1.89959 A15 1.89673 0.00015 -0.00094 0.00492 0.00392 1.90065 A16 1.90350 0.00045 -0.00537 -0.00103 -0.00641 1.89710 A17 1.90807 -0.00047 0.00623 -0.00046 0.00581 1.91387 A18 1.85293 -0.00004 0.00021 -0.00004 0.00027 1.85320 A19 1.93230 0.00017 0.00030 0.00087 0.00117 1.93347 A20 1.94812 0.00006 0.00027 -0.00120 -0.00093 1.94719 A21 1.93838 -0.00009 -0.00070 0.00139 0.00069 1.93907 A22 1.87823 -0.00009 -0.00008 -0.00009 -0.00017 1.87807 A23 1.88049 -0.00003 0.00019 -0.00042 -0.00022 1.88027 A24 1.88362 -0.00003 0.00003 -0.00061 -0.00058 1.88304 D1 -1.13915 -0.00021 0.00174 -0.00327 -0.00155 -1.14070 D2 0.99393 0.00021 -0.00218 -0.00745 -0.00957 0.98436 D3 3.01524 0.00002 -0.00100 -0.01068 -0.01172 3.00352 D4 0.96316 -0.00024 0.00141 -0.00341 -0.00201 0.96115 D5 3.09623 0.00018 -0.00250 -0.00759 -0.01003 3.08620 D6 -1.16564 0.00000 -0.00132 -0.01082 -0.01219 -1.17782 D7 3.05199 -0.00025 0.00145 -0.00293 -0.00149 3.05050 D8 -1.09812 0.00017 -0.00247 -0.00711 -0.00951 -1.10763 D9 0.92320 -0.00002 -0.00129 -0.01033 -0.01167 0.91153 D10 0.87266 0.00149 0.00000 0.00000 0.00000 0.87266 D11 -1.26190 0.00095 0.00701 0.00377 0.01079 -1.25111 D12 3.00968 0.00082 0.00694 0.00237 0.00929 3.01897 D13 -1.26244 0.00100 0.00696 0.00450 0.01147 -1.25097 D14 2.88618 0.00045 0.01397 0.00827 0.02226 2.90843 D15 0.87458 0.00033 0.01390 0.00686 0.02076 0.89534 D16 3.00847 0.00085 0.00681 0.00355 0.01035 3.01881 D17 0.87390 0.00031 0.01382 0.00732 0.02114 0.89504 D18 -1.13770 0.00018 0.01374 0.00591 0.01964 -1.11806 D19 3.05235 -0.00027 0.00149 -0.00329 -0.00182 3.05054 D20 -1.13890 -0.00023 0.00176 -0.00360 -0.00186 -1.14076 D21 0.96399 -0.00028 0.00150 -0.00424 -0.00276 0.96124 D22 -1.09745 0.00013 -0.00239 -0.00772 -0.01005 -1.10750 D23 0.99448 0.00017 -0.00212 -0.00804 -0.01010 0.98439 D24 3.09738 0.00011 -0.00238 -0.00868 -0.01099 3.08638 D25 0.92152 0.00007 -0.00146 -0.00860 -0.01011 0.91141 D26 3.01345 0.00011 -0.00119 -0.00891 -0.01015 3.00330 D27 -1.16684 0.00006 -0.00145 -0.00955 -0.01105 -1.17789 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.019613 0.001800 NO RMS Displacement 0.005782 0.001200 NO Predicted change in Energy=-2.391443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150308 -0.261205 -0.067820 2 6 0 0.134759 0.171669 1.368527 3 6 0 1.544060 -0.171607 1.861022 4 6 0 2.661929 0.261253 0.915153 5 1 0 3.642732 0.072949 1.361581 6 1 0 2.619914 -0.282363 -0.031543 7 1 0 2.597052 1.331606 0.691712 8 1 0 1.612007 -1.256803 2.012818 9 1 0 1.697001 0.284806 2.845981 10 1 0 -0.012988 1.256858 1.444892 11 1 0 -0.598383 -0.284961 2.043692 12 1 0 0.472446 0.282542 -0.781995 13 1 0 0.039923 -1.331543 -0.201938 14 1 0 -1.195579 -0.073201 -0.330068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527003 0.000000 3 C 2.568919 1.531835 0.000000 4 C 3.024546 2.569078 1.526979 0.000000 5 H 4.067185 3.509369 2.171099 1.093952 0.000000 6 H 2.770541 2.888311 2.179800 1.092482 1.764425 7 H 3.265261 2.804714 2.176173 1.095350 1.768160 8 H 2.902761 2.153580 1.097866 2.147486 2.513204 9 H 3.492981 2.153200 1.096288 2.158643 2.456461 10 H 2.147480 1.097860 2.153619 2.902935 3.843549 11 H 2.158661 1.096292 2.153202 3.493076 4.310502 12 H 1.092488 2.179696 2.887932 2.770307 3.832696 13 H 1.095353 2.176006 2.804227 3.264936 4.171021 14 H 1.093943 2.171402 3.509442 4.067284 5.127601 6 7 8 9 10 6 H 0.000000 7 H 1.768762 0.000000 8 H 2.478875 3.068468 0.000000 9 H 3.074670 2.558664 1.754407 0.000000 10 H 3.388397 2.717568 3.046579 2.414953 0.000000 11 H 3.829366 3.827786 2.414799 2.497416 1.754553 12 H 2.343911 2.790395 3.388091 3.829067 2.478703 13 H 2.790370 3.798669 2.717016 3.827310 3.068333 14 H 3.832865 4.171519 3.843510 4.310740 2.513576 11 12 13 14 11 H 0.000000 12 H 3.074613 0.000000 13 H 2.558442 1.768845 0.000000 14 H 2.456873 1.764397 1.768137 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6425459 5.0499863 4.1157115 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8957693193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.17D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000341 -0.000868 0.001485 Rot= 1.000000 0.000009 -0.000003 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6160939. 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) = -157.295431891 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2048274554D-01 E2= -0.6043814350D-01 alpha-beta T2 = 0.1356374186D+00 E2= -0.4079359370D+00 beta-beta T2 = 0.2048274554D-01 E2= -0.6043814350D-01 ANorm= 0.1084713285D+01 E2 = -0.5288122240D+00 EUMP2 = -0.15782424411500D+03 IDoAtm=11111111111111 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=6143196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.53D-06 Max=5.30D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.18D-08 Max=3.84D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.10D-09 Max=6.00D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.72D-10 Max=5.91D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-10 Max=8.83D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.85D-11 Max=1.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722694 -0.002042198 0.000759129 2 6 0.001183150 0.003725889 -0.000614746 3 6 -0.000576793 -0.003732195 -0.001189972 4 6 0.000123335 0.002030916 0.001058763 5 1 0.000007091 0.000002320 -0.000015430 6 1 0.000035214 0.000000692 0.000013019 7 1 -0.000009391 0.000003348 0.000010618 8 1 0.000039397 -0.000020557 0.000007546 9 1 0.000027740 -0.000004568 0.000002211 10 1 -0.000043554 0.000019164 -0.000000824 11 1 -0.000022677 0.000023119 -0.000012107 12 1 -0.000038420 -0.000015766 -0.000020039 13 1 0.000002206 0.000000447 -0.000009096 14 1 -0.000004604 0.000009387 0.000010929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732195 RMS 0.000998554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087872 RMS 0.000447055 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 6 out of 19 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= -2.37D-05 DEPred=-2.39D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 4.0363D+00 1.8491D-01 Trust test= 9.90D-01 RLast= 6.16D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00346 0.00422 0.01578 0.03448 0.04296 Eigenvalues --- 0.04852 0.05509 0.05532 0.05578 0.05610 Eigenvalues --- 0.07642 0.09012 0.11661 0.12416 0.13340 Eigenvalues --- 0.15382 0.16003 0.16042 0.16361 0.16530 Eigenvalues --- 0.21103 0.27301 0.29817 0.31877 0.33648 Eigenvalues --- 0.33947 0.34029 0.34182 0.34262 0.34319 Eigenvalues --- 0.34584 0.34860 0.35355 0.35540 0.36591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63373878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00407 -0.00407 Iteration 1 RMS(Cart)= 0.00063189 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88562 0.00003 0.00000 0.00012 0.00012 2.88574 R2 2.06450 -0.00002 0.00000 -0.00005 -0.00005 2.06445 R3 2.06992 0.00000 0.00000 0.00001 0.00001 2.06993 R4 2.06725 0.00000 0.00000 0.00001 0.00001 2.06726 R5 2.89475 0.00002 0.00000 -0.00007 -0.00007 2.89468 R6 2.07465 0.00002 0.00000 0.00008 0.00008 2.07473 R7 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R8 2.88557 0.00003 0.00000 0.00018 0.00018 2.88575 R9 2.07467 0.00002 0.00000 0.00007 0.00007 2.07474 R10 2.07168 0.00000 0.00000 0.00001 0.00001 2.07170 R11 2.06727 0.00000 0.00000 -0.00001 -0.00001 2.06726 R12 2.06449 -0.00001 0.00000 -0.00005 -0.00005 2.06444 R13 2.06991 0.00000 0.00000 0.00000 0.00001 2.06992 A1 1.94701 0.00006 0.00000 0.00045 0.00045 1.94745 A2 1.93880 0.00001 0.00000 0.00005 0.00006 1.93886 A3 1.93388 -0.00004 0.00000 -0.00030 -0.00030 1.93358 A4 1.88316 -0.00002 0.00000 -0.00003 -0.00003 1.88313 A5 1.87803 -0.00002 0.00000 -0.00017 -0.00017 1.87786 A6 1.88024 0.00001 0.00000 -0.00002 -0.00002 1.88021 A7 1.99396 0.00002 0.00000 0.00000 -0.00001 1.99395 A8 1.89707 0.00081 -0.00003 -0.00003 -0.00006 1.89701 A9 1.91387 -0.00084 0.00002 -0.00017 -0.00015 1.91372 A10 1.89965 0.00000 -0.00001 0.00030 0.00029 1.89994 A11 1.90065 0.00004 0.00002 0.00018 0.00020 1.90085 A12 1.85342 -0.00002 0.00000 -0.00030 -0.00030 1.85312 A13 1.99417 0.00001 -0.00001 -0.00014 -0.00014 1.99403 A14 1.89959 0.00000 -0.00001 0.00036 0.00035 1.89994 A15 1.90065 0.00004 0.00002 0.00021 0.00022 1.90088 A16 1.89710 0.00081 -0.00003 -0.00014 -0.00016 1.89694 A17 1.91387 -0.00084 0.00002 -0.00024 -0.00021 1.91366 A18 1.85320 -0.00001 0.00000 -0.00005 -0.00005 1.85315 A19 1.93347 0.00002 0.00000 0.00005 0.00005 1.93353 A20 1.94719 0.00004 0.00000 0.00026 0.00026 1.94745 A21 1.93907 -0.00003 0.00000 -0.00023 -0.00023 1.93884 A22 1.87807 -0.00003 0.00000 -0.00017 -0.00017 1.87789 A23 1.88027 0.00000 0.00000 -0.00002 -0.00002 1.88024 A24 1.88304 0.00000 0.00000 0.00011 0.00011 1.88315 D1 -1.14070 -0.00041 -0.00001 -0.00128 -0.00129 -1.14198 D2 0.98436 0.00020 -0.00004 -0.00092 -0.00096 0.98340 D3 3.00352 0.00017 -0.00005 -0.00138 -0.00143 3.00209 D4 0.96115 -0.00039 -0.00001 -0.00098 -0.00098 0.96016 D5 3.08620 0.00022 -0.00004 -0.00061 -0.00065 3.08555 D6 -1.17782 0.00019 -0.00005 -0.00108 -0.00113 -1.17895 D7 3.05050 -0.00040 -0.00001 -0.00117 -0.00117 3.04933 D8 -1.10763 0.00021 -0.00004 -0.00080 -0.00084 -1.10847 D9 0.91153 0.00018 -0.00005 -0.00127 -0.00132 0.91021 D10 0.87266 0.00209 0.00000 0.00000 0.00000 0.87266 D11 -1.25111 0.00104 0.00004 0.00000 0.00004 -1.25107 D12 3.01897 0.00102 0.00004 -0.00024 -0.00020 3.01877 D13 -1.25097 0.00103 0.00005 -0.00018 -0.00014 -1.25111 D14 2.90843 -0.00002 0.00009 -0.00018 -0.00009 2.90834 D15 0.89534 -0.00003 0.00008 -0.00043 -0.00034 0.89499 D16 3.01881 0.00103 0.00004 -0.00009 -0.00004 3.01877 D17 0.89504 -0.00002 0.00009 -0.00009 0.00000 0.89504 D18 -1.11806 -0.00003 0.00008 -0.00033 -0.00025 -1.11831 D19 3.05054 -0.00040 -0.00001 -0.00118 -0.00119 3.04935 D20 -1.14076 -0.00041 -0.00001 -0.00120 -0.00120 -1.14196 D21 0.96124 -0.00040 -0.00001 -0.00103 -0.00105 0.96019 D22 -1.10750 0.00020 -0.00004 -0.00091 -0.00095 -1.10845 D23 0.98439 0.00020 -0.00004 -0.00092 -0.00096 0.98342 D24 3.08638 0.00021 -0.00004 -0.00076 -0.00080 3.08558 D25 0.91141 0.00018 -0.00004 -0.00118 -0.00122 0.91019 D26 3.00330 0.00018 -0.00004 -0.00119 -0.00123 3.00207 D27 -1.17789 0.00019 -0.00004 -0.00103 -0.00107 -1.17896 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-1.306388D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.527 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5552 -DE/DX = 0.0001 ! ! A2 A(2,1,13) 111.0853 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.803 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.897 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.603 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.7296 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2453 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6939 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 109.6565 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 108.8418 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8995 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.1933 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2576 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8384 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8995 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6956 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 109.6568 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 106.1805 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7799 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5656 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1005 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6053 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7313 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8903 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -65.3571 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) 56.3996 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 172.089 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) 55.0696 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 176.8263 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) -67.4844 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 174.7808 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -63.4625 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) 52.2268 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 49.9998 -DE/DX = 0.0021 ! ! D11 D(1,2,3,8) -71.6836 -DE/DX = 0.001 ! ! D12 D(1,2,3,9) 172.9744 -DE/DX = 0.001 ! ! D13 D(10,2,3,4) -71.6755 -DE/DX = 0.001 ! ! D14 D(10,2,3,8) 166.641 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 51.299 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 172.9653 -DE/DX = 0.001 ! ! D17 D(11,2,3,8) 51.2819 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -64.0602 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.7828 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -65.3607 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 55.0749 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -63.4553 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 56.4012 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 176.8368 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 52.2198 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 172.0763 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -67.4881 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02502585 RMS(Int)= 0.01770721 Iteration 2 RMS(Cart)= 0.00033827 RMS(Int)= 0.01770552 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.01770552 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01770552 Iteration 1 RMS(Cart)= 0.01647722 RMS(Int)= 0.01166197 Iteration 2 RMS(Cart)= 0.01085064 RMS(Int)= 0.01290670 Iteration 3 RMS(Cart)= 0.00714558 RMS(Int)= 0.01483678 Iteration 4 RMS(Cart)= 0.00470642 RMS(Int)= 0.01642867 Iteration 5 RMS(Cart)= 0.00310043 RMS(Int)= 0.01757798 Iteration 6 RMS(Cart)= 0.00204274 RMS(Int)= 0.01837038 Iteration 7 RMS(Cart)= 0.00134602 RMS(Int)= 0.01890577 Iteration 8 RMS(Cart)= 0.00088700 RMS(Int)= 0.01926384 Iteration 9 RMS(Cart)= 0.00058455 RMS(Int)= 0.01950196 Iteration 10 RMS(Cart)= 0.00038524 RMS(Int)= 0.01965979 Iteration 11 RMS(Cart)= 0.00025389 RMS(Int)= 0.01976419 Iteration 12 RMS(Cart)= 0.00016733 RMS(Int)= 0.01983315 Iteration 13 RMS(Cart)= 0.00011028 RMS(Int)= 0.01987868 Iteration 14 RMS(Cart)= 0.00007268 RMS(Int)= 0.01990871 Iteration 15 RMS(Cart)= 0.00004790 RMS(Int)= 0.01992852 Iteration 16 RMS(Cart)= 0.00003157 RMS(Int)= 0.01994158 Iteration 17 RMS(Cart)= 0.00002081 RMS(Int)= 0.01995019 Iteration 18 RMS(Cart)= 0.00001372 RMS(Int)= 0.01995587 Iteration 19 RMS(Cart)= 0.00000904 RMS(Int)= 0.01995961 Iteration 20 RMS(Cart)= 0.00000596 RMS(Int)= 0.01996207 Iteration 21 RMS(Cart)= 0.00000393 RMS(Int)= 0.01996370 Iteration 22 RMS(Cart)= 0.00000259 RMS(Int)= 0.01996477 Iteration 23 RMS(Cart)= 0.00000171 RMS(Int)= 0.01996548 Iteration 24 RMS(Cart)= 0.00000112 RMS(Int)= 0.01996594 Iteration 25 RMS(Cart)= 0.00000074 RMS(Int)= 0.01996625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191061 -0.299399 -0.063656 2 6 0 0.155064 0.204873 1.335899 3 6 0 1.548515 -0.204856 1.822971 4 6 0 2.691242 0.299408 0.943904 5 1 0 3.659573 0.086172 1.406163 6 1 0 2.682354 -0.177200 -0.039381 7 1 0 2.624748 1.382594 0.793617 8 1 0 1.567953 -1.294272 1.958699 9 1 0 1.723044 0.230457 2.813922 10 1 0 0.055279 1.294279 1.430038 11 1 0 -0.598777 -0.230479 2.002328 12 1 0 0.428475 0.177251 -0.827248 13 1 0 -0.045347 -1.382579 -0.139814 14 1 0 -1.236493 -0.086249 -0.305427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.567961 1.531935 0.000000 4 C 3.111498 2.568034 1.527372 0.000000 5 H 4.139616 3.507223 2.171404 1.093992 0.000000 6 H 2.876115 2.902511 2.180530 1.092742 1.764631 7 H 3.390103 2.789343 2.176658 1.095581 1.768272 8 H 2.858989 2.152109 1.098010 2.198045 2.566281 9 H 3.496427 2.154941 1.096331 2.106924 2.398489 10 H 2.198093 1.098008 2.152105 2.859089 3.801451 11 H 2.106958 1.096328 2.154922 3.496465 4.311523 12 H 1.092746 2.180532 2.902439 2.876111 3.928921 13 H 1.095588 2.176671 2.789256 3.390051 4.274776 14 H 1.093990 2.171435 3.507195 4.139645 5.189483 6 7 8 9 10 6 H 0.000000 7 H 1.769226 0.000000 8 H 2.545989 3.104809 0.000000 9 H 3.037729 2.494418 1.755066 0.000000 10 H 3.350517 2.648584 3.044381 2.414186 0.000000 11 H 3.864872 3.801854 2.414182 2.502399 1.755048 12 H 2.413781 2.983902 3.350416 3.864823 2.546049 13 H 2.983853 3.955613 2.648450 3.801795 3.104855 14 H 3.928920 4.274877 3.801381 4.311554 2.566392 11 12 13 14 11 H 0.000000 12 H 3.037761 0.000000 13 H 2.494472 1.769221 0.000000 14 H 2.398586 1.764610 1.768256 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0844925 4.8414115 4.0712131 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5333863100 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.38D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.003740 -0.007900 -0.010520 Rot= 0.999999 0.000519 0.000007 -0.001484 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160771. 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) = -157.294706051 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047451738D-01 E2= -0.6040317415D-01 alpha-beta T2 = 0.1356773891D+00 E2= -0.4079068721D+00 beta-beta T2 = 0.2047451738D-01 E2= -0.6040317415D-01 ANorm= 0.1084724123D+01 E2 = -0.5287132204D+00 EUMP2 = -0.15782341927177D+03 IDoAtm=11111111111111 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=6143120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.59D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.87D-06 Max=5.52D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.12D-06 Max=1.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-07 Max=2.54D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.89D-08 Max=4.05D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.00D-09 Max=6.31D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.22D-10 Max=6.13D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-10 Max=9.89D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.75D-11 Max=1.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616333 0.005488840 -0.002847799 2 6 -0.002350815 -0.006694015 0.003773189 3 6 -0.000500642 0.006689508 0.004424157 4 6 -0.000283143 -0.005489036 -0.003853041 5 1 -0.000002903 -0.000127200 -0.000230768 6 1 0.000752706 0.000516324 -0.001050909 7 1 -0.001091664 -0.000680892 0.000811549 8 1 0.004198147 0.000779192 -0.003491848 9 1 -0.004520903 -0.002189946 0.002889160 10 1 -0.001109199 -0.000777573 -0.005353632 11 1 0.001733544 0.002186623 0.005073493 12 1 0.000066559 -0.000516251 -0.001287296 13 1 0.000349235 0.000685076 0.001319013 14 1 0.000142746 0.000129350 -0.000175268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694015 RMS 0.002911234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005624681 RMS 0.002002550 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00422 0.01575 0.03419 0.04314 Eigenvalues --- 0.04865 0.05506 0.05530 0.05579 0.05612 Eigenvalues --- 0.07638 0.08953 0.11693 0.12415 0.13348 Eigenvalues --- 0.15390 0.16003 0.16043 0.16359 0.16529 Eigenvalues --- 0.21071 0.27283 0.29843 0.31888 0.33648 Eigenvalues --- 0.33949 0.34029 0.34185 0.34260 0.34320 Eigenvalues --- 0.34584 0.34862 0.35345 0.35541 0.36596 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63402435D-03 EMin= 3.45894269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03430249 RMS(Int)= 0.00103242 Iteration 2 RMS(Cart)= 0.00107105 RMS(Int)= 0.00030747 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00030747 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000674 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000747 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000799 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88630 0.00011 0.00000 -0.00003 -0.00003 2.88627 R2 2.06499 0.00071 0.00000 0.00021 0.00021 2.06520 R3 2.07036 -0.00072 0.00000 -0.00082 -0.00082 2.06954 R4 2.06734 -0.00007 0.00000 -0.00008 -0.00008 2.06726 R5 2.89494 -0.00134 0.00000 -0.00450 -0.00450 2.89044 R6 2.07494 -0.00113 0.00000 -0.00044 -0.00044 2.07450 R7 2.07176 0.00102 0.00000 0.00098 0.00098 2.07274 R8 2.88631 0.00011 0.00000 0.00077 0.00077 2.88709 R9 2.07494 -0.00113 0.00000 -0.00014 -0.00014 2.07480 R10 2.07177 0.00102 0.00000 0.00132 0.00132 2.07309 R11 2.06735 -0.00008 0.00000 -0.00019 -0.00019 2.06716 R12 2.06498 0.00071 0.00000 0.00010 0.00010 2.06508 R13 2.07035 -0.00072 0.00000 -0.00092 -0.00092 2.06943 A1 1.94745 0.00202 0.00000 0.00486 0.00486 1.95231 A2 1.93904 -0.00237 0.00000 -0.00608 -0.00607 1.93297 A3 1.93343 0.00027 0.00000 0.00210 0.00209 1.93552 A4 1.88312 0.00002 0.00000 -0.00054 -0.00053 1.88259 A5 1.87798 -0.00071 0.00000 -0.00166 -0.00167 1.87631 A6 1.88007 0.00077 0.00000 0.00128 0.00128 1.88135 A7 1.99234 -0.00188 0.00000 -0.00392 -0.00447 1.98787 A8 1.96659 -0.00444 0.00000 -0.05064 -0.05048 1.91610 A9 1.84427 0.00562 0.00000 0.05607 0.05633 1.90060 A10 1.89733 0.00372 0.00000 0.00805 0.00725 1.90459 A11 1.90283 -0.00250 0.00000 -0.00703 -0.00752 1.89532 A12 1.85395 -0.00045 0.00000 -0.00016 0.00060 1.85455 A13 1.99242 -0.00190 0.00000 -0.00348 -0.00401 1.98840 A14 1.89734 0.00372 0.00000 0.00860 0.00781 1.90515 A15 1.90285 -0.00250 0.00000 -0.00664 -0.00713 1.89572 A16 1.96651 -0.00443 0.00000 -0.05113 -0.05096 1.91555 A17 1.84422 0.00562 0.00000 0.05556 0.05581 1.90002 A18 1.85397 -0.00045 0.00000 -0.00062 0.00015 1.85412 A19 1.93337 0.00028 0.00000 0.00308 0.00308 1.93645 A20 1.94745 0.00202 0.00000 0.00386 0.00386 1.95131 A21 1.93902 -0.00237 0.00000 -0.00741 -0.00740 1.93162 A22 1.87801 -0.00071 0.00000 -0.00151 -0.00152 1.87649 A23 1.88010 0.00076 0.00000 0.00144 0.00144 1.88154 A24 1.88315 0.00002 0.00000 0.00059 0.00059 1.88374 D1 -1.17471 0.00031 0.00000 0.02402 0.02393 -1.15078 D2 1.00060 0.00015 0.00000 -0.01039 -0.00991 0.99070 D3 3.01776 0.00070 0.00000 -0.00296 -0.00333 3.01443 D4 0.92756 0.00009 0.00000 0.02248 0.02237 0.94993 D5 3.10287 -0.00007 0.00000 -0.01194 -0.01146 3.09141 D6 -1.16316 0.00048 0.00000 -0.00451 -0.00489 -1.16805 D7 3.01656 -0.00032 0.00000 0.02148 0.02137 3.03793 D8 -1.09132 -0.00048 0.00000 -0.01294 -0.01246 -1.10378 D9 0.92584 0.00006 0.00000 -0.00551 -0.00589 0.91995 D10 1.04719 -0.00530 0.00000 0.00000 0.00000 1.04719 D11 -1.16452 -0.00097 0.00000 0.06376 0.06386 -1.10066 D12 3.10468 -0.00111 0.00000 0.06340 0.06333 -3.11517 D13 -1.16456 -0.00097 0.00000 0.06389 0.06398 -1.10058 D14 2.90691 0.00335 0.00000 0.12765 0.12784 3.03476 D15 0.89293 0.00322 0.00000 0.12729 0.12731 1.02024 D16 3.10468 -0.00111 0.00000 0.06350 0.06342 -3.11508 D17 0.89297 0.00321 0.00000 0.12726 0.12728 1.02025 D18 -1.12101 0.00308 0.00000 0.12690 0.12675 -0.99426 D19 3.01657 -0.00032 0.00000 0.02137 0.02127 3.03784 D20 -1.17469 0.00031 0.00000 0.02410 0.02401 -1.15068 D21 0.92758 0.00009 0.00000 0.02240 0.02230 0.94989 D22 -1.09129 -0.00049 0.00000 -0.01234 -0.01187 -1.10317 D23 1.00063 0.00015 0.00000 -0.00961 -0.00913 0.99150 D24 3.10290 -0.00007 0.00000 -0.01132 -0.01084 3.09206 D25 0.92582 0.00007 0.00000 -0.00602 -0.00640 0.91941 D26 3.01774 0.00070 0.00000 -0.00329 -0.00366 3.01408 D27 -1.16317 0.00048 0.00000 -0.00499 -0.00537 -1.16855 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.113776 0.001800 NO RMS Displacement 0.034404 0.001200 NO Predicted change in Energy=-1.443210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185208 -0.306858 -0.057966 2 6 0 0.153480 0.202578 1.341521 3 6 0 1.545836 -0.202428 1.828199 4 6 0 2.683469 0.306848 0.944714 5 1 0 3.656355 0.080956 1.390880 6 1 0 2.662586 -0.150414 -0.047596 7 1 0 2.617572 1.392482 0.817107 8 1 0 1.596669 -1.296518 1.904648 9 1 0 1.687061 0.182970 2.845550 10 1 0 0.066697 1.296553 1.369830 11 1 0 -0.590309 -0.182888 2.049520 12 1 0 0.448990 0.149946 -0.821807 13 1 0 -0.054348 -1.392514 -0.117909 14 1 0 -1.224284 -0.080714 -0.314674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527350 0.000000 3 C 2.562233 1.529556 0.000000 4 C 3.100211 2.563039 1.527781 0.000000 5 H 4.123974 3.505333 2.173901 1.093892 0.000000 6 H 2.852107 2.889612 2.183676 1.092796 1.763611 7 H 3.392504 2.786150 2.171328 1.095093 1.768725 8 H 2.829552 2.155735 1.097935 2.161802 2.530553 9 H 3.489374 2.148106 1.097032 2.149733 2.450427 10 H 2.161709 1.097777 2.155203 2.829794 3.789956 11 H 2.149645 1.096845 2.147669 3.489708 4.305529 12 H 1.092854 2.184052 2.889597 2.852737 3.897170 13 H 1.095156 2.171968 2.786437 3.393027 4.268123 14 H 1.093947 2.172894 3.504324 4.123930 5.172591 6 7 8 9 10 6 H 0.000000 7 H 1.769256 0.000000 8 H 2.502197 3.075014 0.000000 9 H 3.071333 2.538376 1.755663 0.000000 10 H 3.292636 2.611833 3.057918 2.458332 0.000000 11 H 3.870436 3.780362 2.458461 2.440068 1.755671 12 H 2.364239 2.988759 3.292869 3.870842 2.502824 13 H 2.988224 3.971097 2.612625 3.781103 3.075565 14 H 3.896659 4.267446 3.789637 4.304936 2.530029 11 12 13 14 11 H 0.000000 12 H 3.071716 0.000000 13 H 2.539330 1.768617 0.000000 14 H 2.449852 1.763586 1.768697 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0286301 4.8752073 4.0921271 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6714545565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.36D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001674 -0.005594 0.004782 Rot= 0.999999 0.000381 0.000010 -0.001051 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160858. 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) = -157.296182843 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047676379D-01 E2= -0.6041705875D-01 alpha-beta T2 = 0.1356131810D+00 E2= -0.4078537743D+00 beta-beta T2 = 0.2047676379D-01 E2= -0.6041705875D-01 ANorm= 0.1084696597D+01 E2 = -0.5286878918D+00 EUMP2 = -0.15782487073431D+03 IDoAtm=11111111111111 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=6143120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.72D-06 Max=5.43D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-07 Max=2.64D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.36D-08 Max=3.79D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.38D-09 Max=5.60D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.68D-10 Max=5.71D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.19D-10 Max=9.52D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-11 Max=1.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267606 0.000160980 0.000038411 2 6 -0.000267277 -0.000774995 0.000180216 3 6 0.000513688 0.000665393 0.000533163 4 6 -0.000219684 -0.000196626 0.000303270 5 1 0.000035670 -0.000031109 0.000010471 6 1 -0.000192562 0.000067449 -0.000161232 7 1 0.000072940 -0.000030211 -0.000032557 8 1 0.000224715 0.000294825 -0.000545518 9 1 -0.000147706 -0.000407509 0.000038637 10 1 0.000084503 -0.000206821 -0.000603406 11 1 -0.000021487 0.000385493 0.000152868 12 1 0.000250149 0.000022731 0.000089954 13 1 -0.000053370 0.000058591 0.000084789 14 1 -0.000011973 -0.000008191 -0.000089065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774995 RMS 0.000282599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474424 RMS 0.000163290 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.44D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 4.0363D+00 9.3353D-01 Trust test= 1.01D+00 RLast= 3.11D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00422 0.01539 0.03479 0.04295 Eigenvalues --- 0.04855 0.05489 0.05517 0.05597 0.05614 Eigenvalues --- 0.07620 0.08992 0.11709 0.12378 0.13347 Eigenvalues --- 0.15564 0.16004 0.16066 0.16387 0.16519 Eigenvalues --- 0.21083 0.27234 0.29846 0.31889 0.33651 Eigenvalues --- 0.33947 0.34029 0.34184 0.34261 0.34319 Eigenvalues --- 0.34582 0.34859 0.35355 0.35529 0.36555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48117327D-05 EMin= 3.46233541D-03 Quartic linear search produced a step of 0.11280. Iteration 1 RMS(Cart)= 0.01108309 RMS(Int)= 0.00008769 Iteration 2 RMS(Cart)= 0.00008733 RMS(Int)= 0.00004195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004195 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88627 -0.00017 0.00000 -0.00087 -0.00087 2.88540 R2 2.06520 0.00009 0.00002 0.00016 0.00018 2.06538 R3 2.06954 -0.00007 -0.00009 -0.00003 -0.00013 2.06942 R4 2.06726 0.00003 -0.00001 0.00012 0.00011 2.06737 R5 2.89044 0.00021 -0.00051 0.00149 0.00099 2.89143 R6 2.07450 -0.00023 -0.00005 -0.00030 -0.00035 2.07415 R7 2.07274 -0.00002 0.00011 -0.00051 -0.00040 2.07233 R8 2.88709 -0.00036 0.00009 -0.00173 -0.00164 2.88545 R9 2.07480 -0.00032 -0.00002 -0.00066 -0.00067 2.07412 R10 2.07309 -0.00013 0.00015 -0.00087 -0.00072 2.07237 R11 2.06716 0.00004 -0.00002 0.00016 0.00014 2.06729 R12 2.06508 0.00012 0.00001 0.00035 0.00037 2.06545 R13 2.06943 -0.00003 -0.00010 0.00017 0.00006 2.06949 A1 1.95231 -0.00029 0.00055 -0.00427 -0.00373 1.94859 A2 1.93297 -0.00009 -0.00068 0.00155 0.00087 1.93383 A3 1.93552 0.00020 0.00024 0.00148 0.00172 1.93724 A4 1.88259 0.00012 -0.00006 0.00018 0.00012 1.88271 A5 1.87631 0.00009 -0.00019 0.00122 0.00103 1.87734 A6 1.88135 -0.00003 0.00014 -0.00007 0.00007 1.88142 A7 1.98787 -0.00008 -0.00050 0.00131 0.00073 1.98860 A8 1.91610 -0.00025 -0.00569 -0.00230 -0.00798 1.90812 A9 1.90060 0.00012 0.00635 -0.00068 0.00569 1.90629 A10 1.90459 0.00008 0.00082 -0.00317 -0.00246 1.90213 A11 1.89532 0.00014 -0.00085 0.00440 0.00348 1.89879 A12 1.85455 0.00000 0.00007 0.00048 0.00065 1.85520 A13 1.98840 -0.00022 -0.00045 0.00042 -0.00012 1.98828 A14 1.90515 0.00007 0.00088 -0.00389 -0.00312 1.90203 A15 1.89572 0.00015 -0.00080 0.00420 0.00332 1.89904 A16 1.91555 -0.00017 -0.00575 -0.00138 -0.00712 1.90843 A17 1.90002 0.00019 0.00629 0.00030 0.00661 1.90664 A18 1.85412 -0.00001 0.00002 0.00045 0.00057 1.85469 A19 1.93645 0.00002 0.00035 -0.00015 0.00020 1.93665 A20 1.95131 -0.00014 0.00044 -0.00263 -0.00219 1.94911 A21 1.93162 0.00011 -0.00084 0.00349 0.00266 1.93428 A22 1.87649 0.00010 -0.00017 0.00096 0.00079 1.87728 A23 1.88154 -0.00004 0.00016 -0.00035 -0.00019 1.88135 A24 1.88374 -0.00006 0.00007 -0.00137 -0.00130 1.88244 D1 -1.15078 0.00023 0.00270 0.01630 0.01898 -1.13179 D2 0.99070 0.00008 -0.00112 0.01136 0.01030 1.00100 D3 3.01443 0.00001 -0.00038 0.01027 0.00984 3.02427 D4 0.94993 0.00013 0.00252 0.01471 0.01722 0.96715 D5 3.09141 -0.00002 -0.00129 0.00978 0.00854 3.09995 D6 -1.16805 -0.00009 -0.00055 0.00869 0.00808 -1.15996 D7 3.03793 0.00017 0.00241 0.01661 0.01901 3.05694 D8 -1.10378 0.00002 -0.00141 0.01167 0.01033 -1.09345 D9 0.91995 -0.00005 -0.00066 0.01058 0.00987 0.92982 D10 1.04719 -0.00017 0.00000 0.00000 0.00000 1.04719 D11 -1.10066 0.00015 0.00720 0.00444 0.01165 -1.08901 D12 -3.11517 0.00004 0.00714 0.00371 0.01085 -3.10432 D13 -1.10058 0.00015 0.00722 0.00445 0.01168 -1.08890 D14 3.03476 0.00047 0.01442 0.00889 0.02333 3.05809 D15 1.02024 0.00037 0.01436 0.00817 0.02253 1.04277 D16 -3.11508 0.00003 0.00715 0.00319 0.01034 -3.10474 D17 1.02025 0.00035 0.01436 0.00763 0.02199 1.04224 D18 -0.99426 0.00025 0.01430 0.00691 0.02119 -0.97307 D19 3.03784 0.00018 0.00240 0.01686 0.01925 3.05709 D20 -1.15068 0.00022 0.00271 0.01621 0.01891 -1.13177 D21 0.94989 0.00014 0.00252 0.01510 0.01761 0.96749 D22 -1.10317 -0.00002 -0.00134 0.01103 0.00976 -1.09341 D23 0.99150 0.00003 -0.00103 0.01038 0.00942 1.00091 D24 3.09206 -0.00006 -0.00122 0.00928 0.00811 3.10017 D25 0.91941 -0.00001 -0.00072 0.01097 0.01020 0.92961 D26 3.01408 0.00004 -0.00041 0.01032 0.00986 3.02394 D27 -1.16855 -0.00005 -0.00061 0.00921 0.00856 -1.15999 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.031815 0.001800 NO RMS Displacement 0.011098 0.001200 NO Predicted change in Energy=-3.276340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185193 -0.312041 -0.056167 2 6 0 0.152482 0.199789 1.342187 3 6 0 1.546698 -0.199793 1.829663 4 6 0 2.681824 0.312127 0.945981 5 1 0 3.655975 0.073233 1.382698 6 1 0 2.649365 -0.133579 -0.051474 7 1 0 2.624741 1.399583 0.829868 8 1 0 1.601972 -1.294029 1.895005 9 1 0 1.685577 0.176280 2.850412 10 1 0 0.068509 1.294040 1.358600 11 1 0 -0.591984 -0.176657 2.053988 12 1 0 0.461800 0.133885 -0.815832 13 1 0 -0.067925 -1.399447 -0.111097 14 1 0 -1.219274 -0.073393 -0.321816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526888 0.000000 3 C 2.562889 1.530077 0.000000 4 C 3.100593 2.562650 1.526914 0.000000 5 H 4.119871 3.506012 2.173331 1.093965 0.000000 6 H 2.840174 2.878863 2.181499 1.092989 1.764337 7 H 3.407410 2.795361 2.172503 1.095125 1.768690 8 H 2.822292 2.153630 1.097578 2.155566 2.520078 9 H 3.490908 2.150739 1.096653 2.153559 2.459120 10 H 2.155325 1.097592 2.153713 2.822024 3.789572 11 H 2.153267 1.096631 2.150539 3.490617 4.307926 12 H 1.092951 2.181070 2.878713 2.839765 3.878139 13 H 1.095090 2.172135 2.795126 3.407055 4.274066 14 H 1.094005 2.173763 3.506485 4.120013 5.166713 6 7 8 9 10 6 H 0.000000 7 H 1.768602 0.000000 8 H 2.496489 3.071826 0.000000 9 H 3.073409 2.541868 1.755449 0.000000 10 H 3.269132 2.612474 3.055706 2.467752 0.000000 11 H 3.865381 3.785541 2.467233 2.438471 1.755780 12 H 2.332642 2.998105 3.269184 3.865330 2.495755 13 H 2.998274 3.996302 2.612301 3.785264 3.071400 14 H 3.878541 4.274633 3.789945 4.308541 2.520329 11 12 13 14 11 H 0.000000 12 H 3.072908 0.000000 13 H 2.541151 1.768719 0.000000 14 H 2.459390 1.764378 1.768736 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0416821 4.8747918 4.0929108 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6956005230 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000551 -0.003845 0.001513 Rot= 1.000000 0.000240 -0.000017 -0.000733 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160916. 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) = -157.296200477 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047921283D-01 E2= -0.6042585717D-01 alpha-beta T2 = 0.1355974748D+00 E2= -0.4078506499D+00 beta-beta T2 = 0.2047921283D-01 E2= -0.6042585717D-01 ANorm= 0.1084691615D+01 E2 = -0.5287023642D+00 EUMP2 = -0.15782490284118D+03 IDoAtm=11111111111111 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=6143158. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.68D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.29D-08 Max=3.74D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-09 Max=6.21D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.50D-10 Max=6.42D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-10 Max=9.68D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-11 Max=1.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079722 -0.000438503 0.000062082 2 6 0.000283111 0.000785502 -0.000018048 3 6 -0.000263702 -0.000769674 -0.000300256 4 6 0.000101075 0.000418422 0.000144673 5 1 -0.000008917 -0.000008943 -0.000021721 6 1 0.000054385 0.000043547 0.000076217 7 1 -0.000012863 -0.000000210 0.000049756 8 1 0.000054362 -0.000081597 0.000017418 9 1 0.000028313 0.000006867 -0.000035655 10 1 -0.000064241 0.000065820 0.000036690 11 1 -0.000027162 0.000050247 -0.000013639 12 1 -0.000092373 -0.000070074 -0.000033830 13 1 -0.000022897 -0.000024098 -0.000005983 14 1 0.000050632 0.000022695 0.000042295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785502 RMS 0.000213704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513256 RMS 0.000119521 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 7 out of 19 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= -3.21D-05 DEPred=-3.28D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 4.0363D+00 2.2998D-01 Trust test= 9.80D-01 RLast= 7.67D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00335 0.00422 0.01556 0.03481 0.04292 Eigenvalues --- 0.04862 0.05509 0.05548 0.05588 0.05623 Eigenvalues --- 0.07625 0.08985 0.11732 0.12379 0.13372 Eigenvalues --- 0.15543 0.16003 0.16155 0.16408 0.16606 Eigenvalues --- 0.21166 0.27191 0.29992 0.31944 0.33666 Eigenvalues --- 0.33957 0.34028 0.34184 0.34261 0.34323 Eigenvalues --- 0.34603 0.34897 0.35370 0.35554 0.36698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.61280457D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98581 0.01419 Iteration 1 RMS(Cart)= 0.00109593 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88540 0.00014 0.00001 0.00037 0.00039 2.88579 R2 2.06538 -0.00006 0.00000 -0.00018 -0.00018 2.06519 R3 2.06942 0.00002 0.00000 0.00007 0.00007 2.06949 R4 2.06737 -0.00005 0.00000 -0.00014 -0.00014 2.06723 R5 2.89143 0.00004 -0.00001 0.00002 0.00000 2.89143 R6 2.07415 0.00007 0.00000 0.00018 0.00019 2.07433 R7 2.07233 -0.00001 0.00001 -0.00003 -0.00003 2.07230 R8 2.88545 0.00011 0.00002 0.00039 0.00041 2.88586 R9 2.07412 0.00009 0.00001 0.00022 0.00023 2.07435 R10 2.07237 -0.00003 0.00001 -0.00010 -0.00009 2.07228 R11 2.06729 -0.00001 0.00000 -0.00005 -0.00005 2.06724 R12 2.06545 -0.00009 -0.00001 -0.00027 -0.00028 2.06517 R13 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 A1 1.94859 0.00016 0.00005 0.00109 0.00114 1.94973 A2 1.93383 0.00000 -0.00001 -0.00001 -0.00003 1.93381 A3 1.93724 -0.00010 -0.00002 -0.00075 -0.00077 1.93647 A4 1.88271 -0.00005 0.00000 0.00001 0.00001 1.88272 A5 1.87734 -0.00004 -0.00001 -0.00027 -0.00028 1.87706 A6 1.88142 0.00002 0.00000 -0.00010 -0.00010 1.88132 A7 1.98860 -0.00006 -0.00001 -0.00014 -0.00015 1.98845 A8 1.90812 0.00022 0.00011 -0.00007 0.00005 1.90817 A9 1.90629 -0.00020 -0.00008 0.00002 -0.00006 1.90623 A10 1.90213 0.00002 0.00003 0.00018 0.00022 1.90235 A11 1.89879 0.00005 -0.00005 0.00048 0.00043 1.89922 A12 1.85520 -0.00004 -0.00001 -0.00050 -0.00051 1.85469 A13 1.98828 0.00006 0.00000 0.00028 0.00028 1.98856 A14 1.90203 0.00001 0.00004 0.00032 0.00037 1.90240 A15 1.89904 0.00001 -0.00005 0.00016 0.00011 1.89915 A16 1.90843 0.00016 0.00010 -0.00037 -0.00027 1.90817 A17 1.90664 -0.00025 -0.00009 -0.00039 -0.00048 1.90616 A18 1.85469 0.00001 -0.00001 -0.00002 -0.00003 1.85466 A19 1.93665 0.00000 0.00000 -0.00020 -0.00021 1.93644 A20 1.94911 0.00008 0.00003 0.00055 0.00058 1.94969 A21 1.93428 -0.00007 -0.00004 -0.00045 -0.00048 1.93379 A22 1.87728 -0.00004 -0.00001 -0.00017 -0.00019 1.87709 A23 1.88135 0.00001 0.00000 0.00000 0.00001 1.88136 A24 1.88244 0.00001 0.00002 0.00028 0.00029 1.88273 D1 -1.13179 -0.00010 -0.00027 0.00183 0.00156 -1.13023 D2 1.00100 0.00005 -0.00015 0.00193 0.00178 1.00278 D3 3.02427 0.00002 -0.00014 0.00130 0.00116 3.02543 D4 0.96715 -0.00006 -0.00024 0.00257 0.00232 0.96948 D5 3.09995 0.00010 -0.00012 0.00266 0.00254 3.10249 D6 -1.15996 0.00006 -0.00011 0.00203 0.00192 -1.15805 D7 3.05694 -0.00009 -0.00027 0.00195 0.00168 3.05862 D8 -1.09345 0.00006 -0.00015 0.00204 0.00190 -1.09156 D9 0.92982 0.00002 -0.00014 0.00141 0.00127 0.93109 D10 1.04719 0.00051 0.00000 0.00000 0.00000 1.04720 D11 -1.08901 0.00026 -0.00017 0.00004 -0.00012 -1.08913 D12 -3.10432 0.00024 -0.00015 -0.00019 -0.00035 -3.10467 D13 -1.08890 0.00025 -0.00017 0.00004 -0.00012 -1.08902 D14 3.05809 -0.00001 -0.00033 0.00009 -0.00024 3.05784 D15 1.04277 -0.00002 -0.00032 -0.00015 -0.00047 1.04230 D16 -3.10474 0.00026 -0.00015 0.00028 0.00014 -3.10460 D17 1.04224 0.00000 -0.00031 0.00033 0.00002 1.04226 D18 -0.97307 -0.00001 -0.00030 0.00009 -0.00021 -0.97328 D19 3.05709 -0.00010 -0.00027 0.00167 0.00139 3.05848 D20 -1.13177 -0.00010 -0.00027 0.00168 0.00141 -1.13036 D21 0.96749 -0.00008 -0.00025 0.00209 0.00184 0.96933 D22 -1.09341 0.00007 -0.00014 0.00201 0.00187 -1.09155 D23 1.00091 0.00007 -0.00013 0.00201 0.00188 1.00280 D24 3.10017 0.00009 -0.00012 0.00243 0.00231 3.10249 D25 0.92961 0.00003 -0.00014 0.00156 0.00142 0.93103 D26 3.02394 0.00003 -0.00014 0.00157 0.00143 3.02537 D27 -1.15999 0.00005 -0.00012 0.00198 0.00186 -1.15813 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003940 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-5.062829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185161 -0.312417 -0.056332 2 6 0 0.152351 0.199613 1.342210 3 6 0 1.546703 -0.199655 1.829562 4 6 0 2.682086 0.312450 0.945939 5 1 0 3.656073 0.072298 1.382260 6 1 0 2.649505 -0.131778 -0.052010 7 1 0 2.625586 1.400125 0.831667 8 1 0 1.602590 -1.293967 1.895120 9 1 0 1.685813 0.176664 2.850138 10 1 0 0.067847 1.293922 1.358704 11 1 0 -0.592294 -0.176719 2.053860 12 1 0 0.462121 0.131800 -0.816612 13 1 0 -0.069832 -1.400104 -0.110557 14 1 0 -1.218819 -0.072231 -0.321933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527092 0.000000 3 C 2.562940 1.530080 0.000000 4 C 3.100986 2.563069 1.527134 0.000000 5 H 4.119785 3.506263 2.173357 1.093937 0.000000 6 H 2.840419 2.879140 2.181993 1.092841 1.764074 7 H 3.409053 2.796207 2.172344 1.095120 1.768666 8 H 2.822704 2.153993 1.097698 2.155652 2.519226 9 H 3.491033 2.150786 1.096605 2.153363 2.459163 10 H 2.155613 1.097690 2.153948 2.822749 3.790552 11 H 2.153388 1.096616 2.150847 3.491181 4.308326 12 H 1.092853 2.181987 2.878961 2.840328 3.878132 13 H 1.095127 2.172324 2.796126 3.409116 4.275375 14 H 1.093929 2.173333 3.506177 4.119774 5.166210 6 7 8 9 10 6 H 0.000000 7 H 1.768667 0.000000 8 H 2.497605 3.071740 0.000000 9 H 3.073484 2.540523 1.755489 0.000000 10 H 3.269204 2.613633 3.056199 2.467885 0.000000 11 H 3.866001 3.786151 2.467987 2.438998 1.755509 12 H 2.332110 3.001008 3.269093 3.865810 2.497595 13 H 3.001144 3.999292 2.613617 3.786053 3.071719 14 H 3.878186 4.275286 3.790555 4.308233 2.519211 11 12 13 14 11 H 0.000000 12 H 3.073529 0.000000 13 H 2.540538 1.768676 0.000000 14 H 2.459236 1.764056 1.768643 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0399843 4.8735858 4.0919415 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6852939872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000064 -0.000248 -0.000098 Rot= 1.000000 0.000013 0.000005 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6160888. 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) = -157.296205866 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047918119D-01 E2= -0.6042397819D-01 alpha-beta T2 = 0.1356008009D+00 E2= -0.4078495686D+00 beta-beta T2 = 0.2047918119D-01 E2= -0.6042397819D-01 ANorm= 0.1084693119D+01 E2 = -0.5286975250D+00 EUMP2 = -0.15782490339148D+03 IDoAtm=11111111111111 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=6143158. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-06 Max=5.81D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.28D-08 Max=3.74D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-09 Max=6.20D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.48D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.13D-10 Max=9.60D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.68D-11 Max=1.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213965 -0.000488871 0.000215253 2 6 0.000358918 0.000847057 -0.000187154 3 6 -0.000147327 -0.000844870 -0.000349766 4 6 0.000006612 0.000477443 0.000314478 5 1 0.000005796 -0.000001810 0.000002541 6 1 0.000002884 0.000001896 -0.000002849 7 1 0.000007240 -0.000001439 0.000004668 8 1 0.000001513 -0.000006296 0.000005921 9 1 0.000018043 0.000003132 0.000003486 10 1 -0.000010295 0.000011404 0.000005346 11 1 -0.000006731 -0.000003486 -0.000014045 12 1 -0.000002535 -0.000003864 0.000004737 13 1 -0.000006664 0.000005939 0.000000430 14 1 -0.000013487 0.000003766 -0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847057 RMS 0.000238977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520533 RMS 0.000111572 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 7 out of 19 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= -5.50D-07 DEPred=-5.06D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.91D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00297 0.00422 0.01567 0.03502 0.04294 Eigenvalues --- 0.04823 0.05494 0.05524 0.05548 0.05604 Eigenvalues --- 0.07490 0.08797 0.11645 0.12391 0.13410 Eigenvalues --- 0.15709 0.16002 0.16239 0.16460 0.16817 Eigenvalues --- 0.21633 0.27426 0.30530 0.31753 0.33643 Eigenvalues --- 0.33956 0.34051 0.34172 0.34233 0.34371 Eigenvalues --- 0.34620 0.35200 0.35395 0.35673 0.36368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.39450077D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10135 -0.09926 -0.00209 Iteration 1 RMS(Cart)= 0.00037621 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88579 0.00002 0.00004 0.00002 0.00006 2.88584 R2 2.06519 -0.00001 -0.00002 0.00000 -0.00002 2.06517 R3 2.06949 -0.00001 0.00001 -0.00003 -0.00002 2.06947 R4 2.06723 0.00001 -0.00001 0.00005 0.00004 2.06727 R5 2.89143 -0.00001 0.00000 -0.00004 -0.00004 2.89139 R6 2.07433 0.00001 0.00002 0.00002 0.00004 2.07437 R7 2.07230 0.00000 0.00000 -0.00001 -0.00001 2.07230 R8 2.88586 -0.00001 0.00004 -0.00005 -0.00001 2.88585 R9 2.07435 0.00001 0.00002 0.00000 0.00002 2.07437 R10 2.07228 0.00001 -0.00001 0.00003 0.00002 2.07231 R11 2.06724 0.00001 -0.00001 0.00002 0.00002 2.06726 R12 2.06517 0.00000 -0.00003 0.00003 0.00000 2.06517 R13 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 A1 1.94973 0.00000 0.00011 -0.00005 0.00006 1.94978 A2 1.93381 0.00000 0.00000 0.00000 0.00000 1.93381 A3 1.93647 0.00000 -0.00007 0.00002 -0.00005 1.93641 A4 1.88272 0.00000 0.00000 0.00002 0.00002 1.88274 A5 1.87706 0.00000 -0.00003 0.00003 0.00000 1.87706 A6 1.88132 0.00000 -0.00001 -0.00002 -0.00003 1.88130 A7 1.98845 0.00003 -0.00001 0.00015 0.00014 1.98859 A8 1.90817 0.00020 -0.00001 0.00003 0.00002 1.90819 A9 1.90623 -0.00023 0.00001 -0.00021 -0.00020 1.90603 A10 1.90235 -0.00001 0.00002 0.00004 0.00006 1.90241 A11 1.89922 0.00001 0.00005 -0.00002 0.00003 1.89925 A12 1.85469 0.00000 -0.00005 -0.00001 -0.00006 1.85462 A13 1.98856 0.00000 0.00003 0.00001 0.00004 1.98860 A14 1.90240 -0.00001 0.00003 -0.00002 0.00001 1.90241 A15 1.89915 0.00002 0.00002 0.00012 0.00014 1.89929 A16 1.90817 0.00021 -0.00004 0.00004 -0.00001 1.90816 A17 1.90616 -0.00022 -0.00003 -0.00011 -0.00015 1.90601 A18 1.85466 0.00000 0.00000 -0.00003 -0.00004 1.85462 A19 1.93644 0.00000 -0.00002 -0.00005 -0.00007 1.93637 A20 1.94969 0.00001 0.00005 0.00004 0.00010 1.94979 A21 1.93379 0.00000 -0.00004 0.00005 0.00001 1.93380 A22 1.87709 0.00000 -0.00002 0.00000 -0.00001 1.87708 A23 1.88136 0.00000 0.00000 -0.00005 -0.00005 1.88131 A24 1.88273 0.00000 0.00003 -0.00001 0.00002 1.88275 D1 -1.13023 -0.00009 0.00020 0.00037 0.00057 -1.12966 D2 1.00278 0.00005 0.00020 0.00056 0.00076 1.00354 D3 3.02543 0.00004 0.00014 0.00045 0.00059 3.02601 D4 0.96948 -0.00009 0.00027 0.00036 0.00063 0.97011 D5 3.10249 0.00006 0.00028 0.00055 0.00082 3.10331 D6 -1.15805 0.00005 0.00021 0.00044 0.00065 -1.15740 D7 3.05862 -0.00009 0.00021 0.00036 0.00057 3.05918 D8 -1.09156 0.00005 0.00021 0.00054 0.00076 -1.09080 D9 0.93109 0.00004 0.00015 0.00043 0.00058 0.93167 D10 1.04720 0.00052 0.00000 0.00000 0.00000 1.04720 D11 -1.08913 0.00026 0.00001 -0.00004 -0.00003 -1.08916 D12 -3.10467 0.00025 -0.00001 -0.00005 -0.00006 -3.10473 D13 -1.08902 0.00025 0.00001 -0.00018 -0.00017 -1.08919 D14 3.05784 -0.00001 0.00002 -0.00022 -0.00019 3.05765 D15 1.04230 -0.00001 0.00000 -0.00023 -0.00023 1.04207 D16 -3.10460 0.00025 0.00004 -0.00018 -0.00014 -3.10474 D17 1.04226 -0.00001 0.00005 -0.00022 -0.00017 1.04209 D18 -0.97328 -0.00001 0.00002 -0.00023 -0.00021 -0.97349 D19 3.05848 -0.00009 0.00018 0.00051 0.00069 3.05917 D20 -1.13036 -0.00009 0.00018 0.00050 0.00068 -1.12968 D21 0.96933 -0.00009 0.00022 0.00056 0.00078 0.97011 D22 -1.09155 0.00005 0.00021 0.00051 0.00072 -1.09082 D23 1.00280 0.00005 0.00021 0.00051 0.00072 1.00352 D24 3.10249 0.00005 0.00025 0.00057 0.00082 3.10331 D25 0.93103 0.00004 0.00016 0.00043 0.00060 0.93162 D26 3.02537 0.00004 0.00017 0.00043 0.00059 3.02596 D27 -1.15813 0.00005 0.00021 0.00049 0.00069 -1.15743 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.525733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5271 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.7111 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.799 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9515 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.872 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5476 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.7918 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9298 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3302 -DE/DX = 0.0002 ! ! A9 A(1,2,11) 109.2188 -DE/DX = -0.0002 ! ! A10 A(3,2,10) 108.9965 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8174 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2657 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9363 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9995 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8133 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3299 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.2147 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 106.2642 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9499 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7093 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7981 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5495 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7938 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8726 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -64.7575 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) 57.4552 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 173.3442 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 55.547 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 177.7596 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) -66.3513 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 175.2457 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -62.5416 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) 53.3475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 59.9999 -DE/DX = 0.0005 ! ! D11 D(1,2,3,8) -62.4025 -DE/DX = 0.0003 ! ! D12 D(1,2,3,9) -177.8845 -DE/DX = 0.0003 ! ! D13 D(10,2,3,4) -62.3962 -DE/DX = 0.0003 ! ! D14 D(10,2,3,8) 175.2015 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 59.7195 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -177.8805 -DE/DX = 0.0003 ! ! D17 D(11,2,3,8) 59.7171 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -55.7649 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 175.2382 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -64.7649 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 55.5385 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -62.541 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 57.4559 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) 177.7594 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 53.3439 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 173.3408 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -66.3558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02539413 RMS(Int)= 0.01770688 Iteration 2 RMS(Cart)= 0.00034412 RMS(Int)= 0.01770516 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.01770516 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01770516 Iteration 1 RMS(Cart)= 0.01669915 RMS(Int)= 0.01166222 Iteration 2 RMS(Cart)= 0.01098821 RMS(Int)= 0.01290711 Iteration 3 RMS(Cart)= 0.00723304 RMS(Int)= 0.01483733 Iteration 4 RMS(Cart)= 0.00476306 RMS(Int)= 0.01642950 Iteration 5 RMS(Cart)= 0.00313756 RMS(Int)= 0.01757920 Iteration 6 RMS(Cart)= 0.00206730 RMS(Int)= 0.01837201 Iteration 7 RMS(Cart)= 0.00136235 RMS(Int)= 0.01890779 Iteration 8 RMS(Cart)= 0.00089789 RMS(Int)= 0.01926620 Iteration 9 RMS(Cart)= 0.00059183 RMS(Int)= 0.01950460 Iteration 10 RMS(Cart)= 0.00039011 RMS(Int)= 0.01966264 Iteration 11 RMS(Cart)= 0.00025716 RMS(Int)= 0.01976721 Iteration 12 RMS(Cart)= 0.00016952 RMS(Int)= 0.01983631 Iteration 13 RMS(Cart)= 0.00011175 RMS(Int)= 0.01988192 Iteration 14 RMS(Cart)= 0.00007367 RMS(Int)= 0.01991203 Iteration 15 RMS(Cart)= 0.00004856 RMS(Int)= 0.01993188 Iteration 16 RMS(Cart)= 0.00003201 RMS(Int)= 0.01994498 Iteration 17 RMS(Cart)= 0.00002111 RMS(Int)= 0.01995362 Iteration 18 RMS(Cart)= 0.00001391 RMS(Int)= 0.01995931 Iteration 19 RMS(Cart)= 0.00000917 RMS(Int)= 0.01996307 Iteration 20 RMS(Cart)= 0.00000605 RMS(Int)= 0.01996554 Iteration 21 RMS(Cart)= 0.00000399 RMS(Int)= 0.01996717 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.01996825 Iteration 23 RMS(Cart)= 0.00000173 RMS(Int)= 0.01996896 Iteration 24 RMS(Cart)= 0.00000114 RMS(Int)= 0.01996943 Iteration 25 RMS(Cart)= 0.00000075 RMS(Int)= 0.01996973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230025 -0.349301 -0.050444 2 6 0 0.175137 0.229772 1.303661 3 6 0 1.552919 -0.229781 1.785287 4 6 0 2.713470 0.349319 0.978523 5 1 0 3.674022 0.085900 1.431024 6 1 0 2.718939 -0.025425 -0.048350 7 1 0 2.651623 1.442124 0.937264 8 1 0 1.563147 -1.326379 1.835726 9 1 0 1.708671 0.127485 2.810338 10 1 0 0.135701 1.326368 1.336802 11 1 0 -0.585279 -0.127537 2.008439 12 1 0 0.405464 0.025462 -0.857066 13 1 0 -0.155929 -1.442106 -0.044216 14 1 0 -1.263292 -0.085902 -0.294972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527444 0.000000 3 C 2.561852 1.530175 0.000000 4 C 3.195466 2.561862 1.527449 0.000000 5 H 4.198301 3.504157 2.173530 1.093987 0.000000 6 H 2.966697 2.892057 2.182565 1.093129 1.764405 7 H 3.533931 2.781551 2.172914 1.095331 1.768740 8 H 2.779889 2.152039 1.097805 2.205902 2.571791 9 H 3.488544 2.152270 1.096643 2.101042 2.401424 10 H 2.205918 1.097805 2.152033 2.779907 3.750647 11 H 2.101044 1.096638 2.152241 3.488533 4.303558 12 H 1.093129 2.182552 2.892028 2.966674 3.990298 13 H 1.095332 2.172914 2.781542 3.533928 4.379459 14 H 1.093990 2.173559 3.504173 4.198314 5.233130 6 7 8 9 10 6 H 0.000000 7 H 1.769087 0.000000 8 H 2.564776 3.107510 0.000000 9 H 3.035806 2.475043 1.756350 0.000000 10 H 3.227865 2.550077 3.053456 2.466346 0.000000 11 H 3.893414 3.753503 2.466330 2.443417 1.756345 12 H 2.451280 3.204962 3.227821 3.893405 2.564798 13 H 3.204976 4.142998 2.550058 3.753509 3.107525 14 H 3.990319 4.379478 3.750655 4.303609 2.571843 11 12 13 14 11 H 0.000000 12 H 3.035803 0.000000 13 H 2.475041 1.769079 0.000000 14 H 2.401487 1.764397 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5966621 4.6579284 4.0407354 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3213917500 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.004332 -0.007050 -0.012332 Rot= 0.999999 0.000467 0.000002 -0.001328 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160787. 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) = -157.294628401 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046903866D-01 E2= -0.6038905537D-01 alpha-beta T2 = 0.1356530125D+00 E2= -0.4078519981D+00 beta-beta T2 = 0.2046903866D-01 E2= -0.6038905537D-01 ANorm= 0.1084707836D+01 E2 = -0.5286301089D+00 EUMP2 = -0.15782325851033D+03 IDoAtm=11111111111111 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=6142964. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.19D-05 Max=3.96D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.11D-06 Max=5.41D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-06 Max=1.59D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-07 Max=2.49D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-08 Max=3.48D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.16D-09 Max=6.18D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.24D-10 Max=6.47D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-10 Max=8.04D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.52D-11 Max=1.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003298201 0.006458440 -0.004220972 2 6 -0.003986306 -0.008951962 0.004879954 3 6 0.000084341 0.008951085 0.006297066 4 6 0.000045813 -0.006459685 -0.005351711 5 1 0.000018948 -0.000130361 -0.000223932 6 1 0.000656730 0.000619054 -0.001047898 7 1 -0.000979453 -0.000802551 0.000762569 8 1 0.004348143 0.001073101 -0.003220982 9 1 -0.004539011 -0.002505988 0.002655360 10 1 -0.001395349 -0.001073072 -0.005230823 11 1 0.001891051 0.002505693 0.004905494 12 1 0.000139463 -0.000618742 -0.001229244 13 1 0.000291446 0.000803179 0.001208121 14 1 0.000125982 0.000131810 -0.000183002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008951962 RMS 0.003510122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006931862 RMS 0.002184027 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00422 0.01562 0.03449 0.04322 Eigenvalues --- 0.04847 0.05492 0.05524 0.05550 0.05604 Eigenvalues --- 0.07484 0.08754 0.11706 0.12399 0.13423 Eigenvalues --- 0.15710 0.16002 0.16240 0.16458 0.16812 Eigenvalues --- 0.21613 0.27404 0.30560 0.31765 0.33641 Eigenvalues --- 0.33962 0.34051 0.34177 0.34234 0.34374 Eigenvalues --- 0.34622 0.35198 0.35382 0.35679 0.36349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67265481D-03 EMin= 2.97291421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03900783 RMS(Int)= 0.00112157 Iteration 2 RMS(Cart)= 0.00117131 RMS(Int)= 0.00031233 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031233 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000826 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000914 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000978 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001022 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88645 0.00033 0.00000 0.00052 0.00052 2.88697 R2 2.06571 0.00078 0.00000 0.00047 0.00047 2.06619 R3 2.06988 -0.00077 0.00000 -0.00127 -0.00127 2.06861 R4 2.06734 -0.00005 0.00000 0.00020 0.00020 2.06754 R5 2.89161 -0.00059 0.00000 -0.00132 -0.00132 2.89029 R6 2.07455 -0.00118 0.00000 -0.00069 -0.00069 2.07386 R7 2.07235 0.00102 0.00000 0.00076 0.00076 2.07310 R8 2.88646 0.00033 0.00000 0.00049 0.00049 2.88695 R9 2.07455 -0.00118 0.00000 -0.00053 -0.00053 2.07402 R10 2.07236 0.00102 0.00000 0.00113 0.00113 2.07349 R11 2.06734 -0.00004 0.00000 0.00007 0.00007 2.06741 R12 2.06571 0.00078 0.00000 0.00047 0.00047 2.06619 R13 2.06988 -0.00077 0.00000 -0.00130 -0.00130 2.06858 A1 1.94979 0.00190 0.00000 0.00302 0.00302 1.95281 A2 1.93398 -0.00222 0.00000 -0.00527 -0.00526 1.92872 A3 1.93629 0.00024 0.00000 0.00222 0.00222 1.93850 A4 1.88274 0.00002 0.00000 -0.00033 -0.00033 1.88242 A5 1.87717 -0.00064 0.00000 -0.00043 -0.00043 1.87673 A6 1.88113 0.00071 0.00000 0.00079 0.00079 1.88192 A7 1.98670 -0.00133 0.00000 -0.00085 -0.00141 1.98528 A8 1.97788 -0.00525 0.00000 -0.05245 -0.05225 1.92562 A9 1.83619 0.00607 0.00000 0.05462 0.05482 1.89101 A10 1.89952 0.00358 0.00000 0.00775 0.00701 1.90653 A11 1.90098 -0.00253 0.00000 -0.00501 -0.00560 1.89538 A12 1.85579 -0.00048 0.00000 -0.00135 -0.00058 1.85521 A13 1.98670 -0.00132 0.00000 -0.00058 -0.00115 1.98555 A14 1.89953 0.00358 0.00000 0.00773 0.00699 1.90653 A15 1.90101 -0.00253 0.00000 -0.00427 -0.00487 1.89614 A16 1.97784 -0.00525 0.00000 -0.05263 -0.05242 1.92542 A17 1.83617 0.00608 0.00000 0.05458 0.05477 1.89094 A18 1.85579 -0.00048 0.00000 -0.00217 -0.00139 1.85440 A19 1.93624 0.00024 0.00000 0.00185 0.00185 1.93809 A20 1.94980 0.00190 0.00000 0.00290 0.00289 1.95269 A21 1.93398 -0.00222 0.00000 -0.00543 -0.00543 1.92854 A22 1.87718 -0.00064 0.00000 -0.00034 -0.00034 1.87684 A23 1.88114 0.00070 0.00000 0.00085 0.00085 1.88200 A24 1.88276 0.00002 0.00000 0.00022 0.00022 1.88298 D1 -1.16213 0.00067 0.00000 0.04343 0.04336 -1.11877 D2 1.02097 0.00008 0.00000 0.00920 0.00967 1.03064 D3 3.04122 0.00052 0.00000 0.01414 0.01374 3.05496 D4 0.93776 0.00046 0.00000 0.04144 0.04138 0.97914 D5 3.12087 -0.00014 0.00000 0.00721 0.00768 3.12856 D6 -1.14206 0.00031 0.00000 0.01215 0.01175 -1.13031 D7 3.02666 0.00005 0.00000 0.04043 0.04036 3.06702 D8 -1.07342 -0.00055 0.00000 0.00620 0.00666 -1.06675 D9 0.94683 -0.00011 0.00000 0.01114 0.01073 0.95756 D10 1.22173 -0.00693 0.00000 0.00000 0.00000 1.22173 D11 -1.00254 -0.00183 0.00000 0.06443 0.06453 -0.93801 D12 -3.01888 -0.00183 0.00000 0.06512 0.06505 -2.95382 D13 -1.00257 -0.00183 0.00000 0.06439 0.06448 -0.93808 D14 3.05636 0.00327 0.00000 0.12881 0.12901 -3.09782 D15 1.04002 0.00327 0.00000 0.12951 0.12954 1.16955 D16 -3.01888 -0.00183 0.00000 0.06450 0.06443 -2.95446 D17 1.04004 0.00327 0.00000 0.12893 0.12895 1.16899 D18 -0.97630 0.00327 0.00000 0.12962 0.12948 -0.84682 D19 3.02665 0.00004 0.00000 0.04092 0.04085 3.06750 D20 -1.16215 0.00067 0.00000 0.04369 0.04363 -1.11852 D21 0.93777 0.00046 0.00000 0.04220 0.04214 0.97991 D22 -1.07344 -0.00055 0.00000 0.00674 0.00721 -1.06624 D23 1.02095 0.00008 0.00000 0.00951 0.00998 1.03093 D24 3.12087 -0.00014 0.00000 0.00803 0.00849 3.12936 D25 0.94678 -0.00011 0.00000 0.01058 0.01017 0.95696 D26 3.04117 0.00052 0.00000 0.01336 0.01295 3.05413 D27 -1.14209 0.00031 0.00000 0.01187 0.01146 -1.13063 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.119758 0.001800 NO RMS Displacement 0.039091 0.001200 NO Predicted change in Energy=-1.477680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227734 -0.360417 -0.044829 2 6 0 0.172198 0.225210 1.308324 3 6 0 1.552117 -0.224781 1.790644 4 6 0 2.708167 0.360489 0.981387 5 1 0 3.672869 0.071074 1.408561 6 1 0 2.692207 0.019425 -0.057314 7 1 0 2.658041 1.453975 0.977008 8 1 0 1.598085 -1.321315 1.782722 9 1 0 1.674325 0.080082 2.837576 10 1 0 0.141192 1.321655 1.273429 11 1 0 -0.574909 -0.080378 2.051250 12 1 0 0.431697 -0.019356 -0.847516 13 1 0 -0.185013 -1.453895 -0.017178 14 1 0 -1.248674 -0.071766 -0.312049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527720 0.000000 3 C 2.560318 1.529477 0.000000 4 C 3.192544 2.560532 1.527707 0.000000 5 H 4.184882 3.505497 2.175112 1.094025 0.000000 6 H 2.944570 2.873632 2.185038 1.093379 1.764414 7 H 3.558633 2.792678 2.168708 1.094643 1.768765 8 H 2.756244 2.156374 1.097526 2.168613 2.526554 9 H 3.481398 2.148502 1.097243 2.143104 2.456897 10 H 2.168704 1.097437 2.156312 2.756535 3.748994 11 H 2.143012 1.097038 2.147791 3.481028 4.298792 12 H 1.093380 2.185132 2.873574 2.944738 3.950096 13 H 1.094661 2.168859 2.792232 3.558034 4.386515 14 H 1.094095 2.175473 3.505590 4.185261 5.215601 6 7 8 9 10 6 H 0.000000 7 H 1.768876 0.000000 8 H 2.525949 3.078136 0.000000 9 H 3.069227 2.513363 1.755689 0.000000 10 H 3.158220 2.537696 3.060589 2.517649 0.000000 11 H 3.889736 3.736335 2.516731 2.388119 1.755990 12 H 2.394959 3.233604 3.158118 3.890234 2.526086 13 H 3.232750 4.186534 2.537056 3.736287 3.078271 14 H 3.950158 4.387707 3.748797 4.299666 2.527269 11 12 13 14 11 H 0.000000 12 H 3.069173 0.000000 13 H 2.513356 1.768529 0.000000 14 H 2.457482 1.764404 1.768787 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5636675 4.6701769 4.0485649 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3710004279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001865 -0.007916 0.005146 Rot= 0.999999 0.000548 0.000000 -0.001501 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160703. 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) = -157.296218603 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046634889D-01 E2= -0.6038397431D-01 alpha-beta T2 = 0.1355974130D+00 E2= -0.4077783021D+00 beta-beta T2 = 0.2046634889D-01 E2= -0.6038397431D-01 ANorm= 0.1084679727D+01 E2 = -0.5285462507D+00 EUMP2 = -0.15782476485321D+03 IDoAtm=11111111111111 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=6143006. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=4.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.93D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.19D-07 Max=2.69D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.54D-08 Max=3.39D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.54D-09 Max=6.67D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.60D-10 Max=5.09D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-10 Max=7.31D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-11 Max=1.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614114 0.001527341 -0.000675429 2 6 -0.001534945 -0.002900586 0.000896210 3 6 0.000744965 0.002785109 0.001780237 4 6 -0.000118119 -0.001551868 -0.000859946 5 1 0.000001411 -0.000053583 -0.000102100 6 1 -0.000198444 0.000099719 -0.000125595 7 1 0.000031825 0.000018461 0.000024438 8 1 0.000418139 0.000264870 -0.000514097 9 1 -0.000235094 -0.000430962 -0.000014455 10 1 -0.000053333 -0.000224404 -0.000644256 11 1 0.000046727 0.000476389 0.000195053 12 1 0.000237231 -0.000056707 0.000033715 13 1 -0.000059675 -0.000012201 0.000045152 14 1 0.000105200 0.000058423 -0.000038928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900586 RMS 0.000859543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722356 RMS 0.000413877 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-03 DEPred=-1.48D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.0363D+00 9.8175D-01 Trust test= 1.02D+00 RLast= 3.27D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00422 0.01523 0.03510 0.04296 Eigenvalues --- 0.04827 0.05485 0.05520 0.05536 0.05623 Eigenvalues --- 0.07486 0.08808 0.11633 0.12377 0.13415 Eigenvalues --- 0.15718 0.16003 0.16228 0.16470 0.16928 Eigenvalues --- 0.21627 0.27339 0.30536 0.31762 0.33642 Eigenvalues --- 0.33957 0.34049 0.34173 0.34234 0.34370 Eigenvalues --- 0.34620 0.35201 0.35391 0.35695 0.36328 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.58205588D-05 EMin= 2.95881659D-03 Quartic linear search produced a step of 0.14925. Iteration 1 RMS(Cart)= 0.01720664 RMS(Int)= 0.00020737 Iteration 2 RMS(Cart)= 0.00021392 RMS(Int)= 0.00005650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005650 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88697 -0.00025 0.00008 -0.00079 -0.00071 2.88626 R2 2.06619 0.00010 0.00007 -0.00018 -0.00011 2.06608 R3 2.06861 0.00001 -0.00019 0.00034 0.00015 2.06876 R4 2.06754 -0.00007 0.00003 -0.00030 -0.00027 2.06727 R5 2.89029 0.00031 -0.00020 0.00186 0.00167 2.89196 R6 2.07386 -0.00020 -0.00010 0.00004 -0.00006 2.07379 R7 2.07310 -0.00003 0.00011 -0.00065 -0.00054 2.07256 R8 2.88695 -0.00022 0.00007 -0.00085 -0.00078 2.88617 R9 2.07402 -0.00024 -0.00008 -0.00017 -0.00025 2.07378 R10 2.07349 -0.00016 0.00017 -0.00113 -0.00096 2.07253 R11 2.06741 -0.00002 0.00001 -0.00011 -0.00010 2.06731 R12 2.06619 0.00009 0.00007 -0.00018 -0.00011 2.06608 R13 2.06858 0.00002 -0.00019 0.00036 0.00016 2.06874 A1 1.95281 -0.00018 0.00045 -0.00244 -0.00199 1.95082 A2 1.92872 -0.00002 -0.00079 0.00234 0.00156 1.93028 A3 1.93850 0.00007 0.00033 -0.00047 -0.00014 1.93837 A4 1.88242 0.00004 -0.00005 0.00003 -0.00001 1.88240 A5 1.87673 0.00008 -0.00006 0.00047 0.00040 1.87714 A6 1.88192 0.00001 0.00012 0.00010 0.00022 1.88214 A7 1.98528 -0.00044 -0.00021 0.00012 -0.00020 1.98508 A8 1.92562 -0.00081 -0.00780 -0.00169 -0.00946 1.91616 A9 1.89101 0.00090 0.00818 -0.00124 0.00696 1.89797 A10 1.90653 0.00029 0.00105 -0.00233 -0.00143 1.90511 A11 1.89538 0.00020 -0.00084 0.00555 0.00460 1.89998 A12 1.85521 -0.00009 -0.00009 -0.00028 -0.00023 1.85498 A13 1.98555 -0.00043 -0.00017 -0.00004 -0.00032 1.98523 A14 1.90653 0.00028 0.00104 -0.00241 -0.00150 1.90502 A15 1.89614 0.00014 -0.00073 0.00450 0.00367 1.89980 A16 1.92542 -0.00081 -0.00782 -0.00143 -0.00923 1.91619 A17 1.89094 0.00092 0.00817 -0.00108 0.00712 1.89806 A18 1.85440 -0.00006 -0.00021 0.00064 0.00057 1.85496 A19 1.93809 0.00012 0.00028 0.00011 0.00039 1.93848 A20 1.95269 -0.00015 0.00043 -0.00226 -0.00183 1.95086 A21 1.92854 0.00001 -0.00081 0.00254 0.00173 1.93027 A22 1.87684 0.00005 -0.00005 0.00032 0.00026 1.87710 A23 1.88200 -0.00002 0.00013 -0.00002 0.00010 1.88210 A24 1.88298 -0.00001 0.00003 -0.00069 -0.00066 1.88232 D1 -1.11877 0.00051 0.00647 0.02301 0.02947 -1.08930 D2 1.03064 -0.00006 0.00144 0.01874 0.02027 1.05091 D3 3.05496 -0.00010 0.00205 0.01676 0.01874 3.07370 D4 0.97914 0.00043 0.00618 0.02303 0.02919 1.00833 D5 3.12856 -0.00014 0.00115 0.01876 0.01999 -3.13464 D6 -1.13031 -0.00018 0.00175 0.01678 0.01846 -1.11185 D7 3.06702 0.00048 0.00602 0.02439 0.03040 3.09741 D8 -1.06675 -0.00009 0.00099 0.02012 0.02120 -1.04556 D9 0.95756 -0.00013 0.00160 0.01814 0.01967 0.97723 D10 1.22173 -0.00172 0.00000 0.00000 0.00000 1.22173 D11 -0.93801 -0.00057 0.00963 0.00373 0.01338 -0.92463 D12 -2.95382 -0.00073 0.00971 0.00181 0.01151 -2.94232 D13 -0.93808 -0.00056 0.00962 0.00389 0.01353 -0.92455 D14 -3.09782 0.00059 0.01925 0.00762 0.02691 -3.07091 D15 1.16955 0.00043 0.01933 0.00570 0.02504 1.19459 D16 -2.95446 -0.00072 0.00962 0.00245 0.01205 -2.94240 D17 1.16899 0.00043 0.01925 0.00618 0.02543 1.19443 D18 -0.84682 0.00027 0.01932 0.00426 0.02356 -0.82326 D19 3.06750 0.00046 0.00610 0.02374 0.02982 3.09732 D20 -1.11852 0.00050 0.00651 0.02268 0.02918 -1.08933 D21 0.97991 0.00040 0.00629 0.02203 0.02831 1.00822 D22 -1.06624 -0.00011 0.00108 0.01945 0.02061 -1.04563 D23 1.03093 -0.00007 0.00149 0.01839 0.01997 1.05090 D24 3.12936 -0.00017 0.00127 0.01774 0.01909 -3.13473 D25 0.95696 -0.00009 0.00152 0.01880 0.02025 0.97721 D26 3.05413 -0.00005 0.00193 0.01775 0.01961 3.07374 D27 -1.13063 -0.00016 0.00171 0.01710 0.01873 -1.11190 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.052302 0.001800 NO RMS Displacement 0.017226 0.001200 NO Predicted change in Energy=-4.854221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226605 -0.367422 -0.042576 2 6 0 0.170408 0.221814 1.309444 3 6 0 1.553045 -0.221801 1.792679 4 6 0 2.705937 0.367406 0.982549 5 1 0 3.672312 0.058473 1.391764 6 1 0 2.672767 0.047098 -0.062273 7 1 0 2.668907 1.461378 0.999468 8 1 0 1.606871 -1.317693 1.772682 9 1 0 1.672965 0.072838 2.842267 10 1 0 0.140666 1.317711 1.260257 11 1 0 -0.577385 -0.072913 2.055639 12 1 0 0.450304 -0.047033 -0.839129 13 1 0 -0.208185 -1.461408 -0.006263 14 1 0 -1.237440 -0.058449 -0.324493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527343 0.000000 3 C 2.560571 1.530358 0.000000 4 C 3.192281 2.560657 1.527297 0.000000 5 H 4.176155 3.506678 2.174989 1.093973 0.000000 6 H 2.928921 2.859010 2.183330 1.093321 1.764495 7 H 3.579715 2.806261 2.169660 1.094729 1.768859 8 H 2.749511 2.155945 1.097395 2.161438 2.510971 9 H 3.482027 2.151608 1.096735 2.147639 2.470133 10 H 2.161467 1.097404 2.156012 2.749694 3.751732 11 H 2.147624 1.096752 2.151754 3.482184 4.303245 12 H 1.093321 2.183343 2.858845 2.928848 3.920377 13 H 1.094743 2.169712 2.806198 3.579723 4.395767 14 H 1.093951 2.174933 3.506553 4.176115 5.202391 6 7 8 9 10 6 H 0.000000 7 H 1.768473 0.000000 8 H 2.523063 3.073925 0.000000 9 H 3.071908 2.513136 1.755550 0.000000 10 H 3.126512 2.545712 3.059034 2.529902 0.000000 11 H 3.881165 3.742720 2.529924 2.388326 1.755582 12 H 2.356207 3.252375 3.126305 3.880972 2.523059 13 H 3.252478 4.222775 2.545530 3.742560 3.073967 14 H 3.920411 4.395713 3.751526 4.303030 2.510862 11 12 13 14 11 H 0.000000 12 H 3.071888 0.000000 13 H 2.513099 1.768539 0.000000 14 H 2.470002 1.764500 1.768878 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5678806 4.6704684 4.0495688 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3856404194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000547 -0.005119 0.001835 Rot= 0.999999 0.000311 -0.000002 -0.000954 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160703. 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) = -157.296262976 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046860163D-01 E2= -0.6038942192D-01 alpha-beta T2 = 0.1355880501D+00 E2= -0.4077754110D+00 beta-beta T2 = 0.2046860163D-01 E2= -0.6038942192D-01 ANorm= 0.1084677488D+01 E2 = -0.5285542548D+00 EUMP2 = -0.15782481723112D+03 IDoAtm=11111111111111 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=6143082. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.92D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.48D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.45D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.33D-09 Max=5.85D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.37D-10 Max=4.55D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=6.59D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.50D-11 Max=1.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411014 0.000656363 -0.000365655 2 6 -0.000547093 -0.001264661 0.000343093 3 6 0.000176270 0.001250318 0.000652798 4 6 -0.000075077 -0.000640185 -0.000561004 5 1 0.000010599 -0.000007248 -0.000022164 6 1 -0.000054575 0.000014667 -0.000046762 7 1 0.000015193 -0.000001992 -0.000003769 8 1 -0.000042164 -0.000015937 0.000028621 9 1 0.000041698 -0.000015800 0.000001514 10 1 0.000019240 0.000009734 0.000051130 11 1 -0.000008764 0.000017389 -0.000020198 12 1 0.000069277 -0.000021241 -0.000004315 13 1 -0.000007239 0.000013950 -0.000015290 14 1 -0.000008379 0.000004644 -0.000038000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264661 RMS 0.000362624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827550 RMS 0.000189718 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 8 out of 19 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= -5.24D-05 DEPred=-4.85D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.0363D+00 3.4707D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00274 0.00422 0.01535 0.03517 0.04291 Eigenvalues --- 0.04822 0.05493 0.05515 0.05530 0.05616 Eigenvalues --- 0.07483 0.08803 0.11810 0.12371 0.13419 Eigenvalues --- 0.15707 0.16003 0.16219 0.16497 0.16958 Eigenvalues --- 0.21597 0.27010 0.30572 0.31829 0.33653 Eigenvalues --- 0.33953 0.34049 0.34170 0.34236 0.34367 Eigenvalues --- 0.34622 0.35208 0.35405 0.35702 0.36222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.13794140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08695 -0.08695 Iteration 1 RMS(Cart)= 0.00329359 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88626 0.00000 -0.00006 0.00015 0.00009 2.88635 R2 2.06608 0.00004 -0.00001 0.00003 0.00002 2.06610 R3 2.06876 -0.00001 0.00001 -0.00006 -0.00005 2.06872 R4 2.06727 0.00002 -0.00002 0.00009 0.00007 2.06734 R5 2.89196 -0.00009 0.00014 -0.00013 0.00001 2.89197 R6 2.07379 0.00001 -0.00001 0.00004 0.00003 2.07383 R7 2.07256 -0.00001 -0.00005 -0.00002 -0.00007 2.07249 R8 2.88617 0.00001 -0.00007 0.00010 0.00003 2.88620 R9 2.07378 0.00001 -0.00002 0.00007 0.00004 2.07382 R10 2.07253 0.00000 -0.00008 0.00007 -0.00001 2.07251 R11 2.06731 0.00000 -0.00001 0.00003 0.00002 2.06733 R12 2.06608 0.00004 -0.00001 0.00006 0.00005 2.06612 R13 2.06874 0.00000 0.00001 -0.00002 0.00000 2.06874 A1 1.95082 -0.00005 -0.00017 -0.00002 -0.00019 1.95063 A2 1.93028 0.00002 0.00014 -0.00013 0.00000 1.93028 A3 1.93837 0.00005 -0.00001 0.00036 0.00035 1.93871 A4 1.88240 -0.00001 0.00000 -0.00022 -0.00022 1.88218 A5 1.87714 0.00001 0.00003 0.00003 0.00006 1.87720 A6 1.88214 -0.00002 0.00002 -0.00003 -0.00001 1.88213 A7 1.98508 -0.00027 -0.00002 -0.00064 -0.00066 1.98442 A8 1.91616 -0.00021 -0.00082 0.00087 0.00005 1.91621 A9 1.89797 0.00039 0.00061 -0.00044 0.00017 1.89813 A10 1.90511 0.00004 -0.00012 -0.00006 -0.00018 1.90492 A11 1.89998 0.00011 0.00040 0.00037 0.00077 1.90076 A12 1.85498 -0.00005 -0.00002 -0.00009 -0.00011 1.85487 A13 1.98523 -0.00030 -0.00003 -0.00095 -0.00098 1.98425 A14 1.90502 0.00005 -0.00013 -0.00002 -0.00016 1.90487 A15 1.89980 0.00014 0.00032 0.00065 0.00097 1.90077 A16 1.91619 -0.00020 -0.00080 0.00092 0.00012 1.91631 A17 1.89806 0.00039 0.00062 -0.00041 0.00021 1.89826 A18 1.85496 -0.00006 0.00005 -0.00015 -0.00009 1.85487 A19 1.93848 0.00004 0.00003 0.00027 0.00031 1.93878 A20 1.95086 -0.00005 -0.00016 -0.00003 -0.00019 1.95067 A21 1.93027 0.00002 0.00015 -0.00013 0.00002 1.93030 A22 1.87710 0.00002 0.00002 0.00002 0.00004 1.87714 A23 1.88210 -0.00001 0.00001 -0.00003 -0.00002 1.88208 A24 1.88232 0.00000 -0.00006 -0.00011 -0.00017 1.88215 D1 -1.08930 0.00021 0.00256 0.00284 0.00541 -1.08389 D2 1.05091 -0.00008 0.00176 0.00298 0.00474 1.05566 D3 3.07370 -0.00004 0.00163 0.00311 0.00473 3.07844 D4 1.00833 0.00018 0.00254 0.00247 0.00501 1.01333 D5 -3.13464 -0.00012 0.00174 0.00260 0.00434 -3.13030 D6 -1.11185 -0.00007 0.00161 0.00273 0.00433 -1.10752 D7 3.09741 0.00020 0.00264 0.00258 0.00522 3.10263 D8 -1.04556 -0.00010 0.00184 0.00271 0.00456 -1.04100 D9 0.97723 -0.00005 0.00171 0.00284 0.00455 0.98178 D10 1.22173 -0.00083 0.00000 0.00000 0.00000 1.22173 D11 -0.92463 -0.00040 0.00116 -0.00052 0.00065 -0.92398 D12 -2.94232 -0.00043 0.00100 -0.00069 0.00031 -2.94200 D13 -0.92455 -0.00040 0.00118 -0.00065 0.00053 -0.92402 D14 -3.07091 0.00003 0.00234 -0.00116 0.00118 -3.06974 D15 1.19459 0.00000 0.00218 -0.00133 0.00084 1.19543 D16 -2.94240 -0.00042 0.00105 -0.00071 0.00034 -2.94207 D17 1.19443 0.00001 0.00221 -0.00123 0.00098 1.19541 D18 -0.82326 -0.00002 0.00205 -0.00140 0.00065 -0.82261 D19 3.09732 0.00021 0.00259 0.00271 0.00530 3.10263 D20 -1.08933 0.00021 0.00254 0.00290 0.00543 -1.08390 D21 1.00822 0.00019 0.00246 0.00265 0.00511 1.01333 D22 -1.04563 -0.00009 0.00179 0.00270 0.00450 -1.04113 D23 1.05090 -0.00009 0.00174 0.00289 0.00463 1.05553 D24 -3.13473 -0.00011 0.00166 0.00264 0.00430 -3.13043 D25 0.97721 -0.00005 0.00176 0.00281 0.00457 0.98177 D26 3.07374 -0.00004 0.00171 0.00299 0.00470 3.07843 D27 -1.11190 -0.00007 0.00163 0.00274 0.00437 -1.10752 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009837 0.001800 NO RMS Displacement 0.003294 0.001200 NO Predicted change in Energy=-1.202350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225621 -0.368398 -0.042255 2 6 0 0.170293 0.221608 1.309804 3 6 0 1.552985 -0.221659 1.793220 4 6 0 2.704858 0.368408 0.982238 5 1 0 3.671888 0.056121 1.387370 6 1 0 2.667949 0.052234 -0.063744 7 1 0 2.669980 1.462377 1.003345 8 1 0 1.607104 -1.317550 1.772686 9 1 0 1.673605 0.072437 2.842872 10 1 0 0.140695 1.317500 1.260010 11 1 0 -0.578048 -0.072520 2.055633 12 1 0 0.454905 -0.052238 -0.837429 13 1 0 -0.211586 -1.462358 -0.004040 14 1 0 -1.234441 -0.055962 -0.327693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527390 0.000000 3 C 2.560066 1.530364 0.000000 4 C 3.190639 2.559858 1.527312 0.000000 5 H 4.173082 3.506362 2.175230 1.093984 0.000000 6 H 2.924062 2.855453 2.183226 1.093346 1.764550 7 H 3.581832 2.807465 2.169690 1.094728 1.768855 8 H 2.748414 2.155851 1.097418 2.161557 2.509736 9 H 3.482147 2.152323 1.096727 2.147799 2.472223 10 H 2.161558 1.097421 2.155895 2.748247 3.751882 11 H 2.147762 1.096716 2.152302 3.481963 4.304077 12 H 1.093332 2.183256 2.855661 2.924110 3.912858 13 H 1.094717 2.169737 2.807701 3.581912 4.395813 14 H 1.093988 2.175252 3.506490 4.173019 5.198660 6 7 8 9 10 6 H 0.000000 7 H 1.768385 0.000000 8 H 2.524713 3.074017 0.000000 9 H 3.072058 2.511683 1.755501 0.000000 10 H 3.120934 2.546399 3.058869 2.530897 0.000000 11 H 3.878636 3.743381 2.530820 2.389707 1.755494 12 H 2.346715 3.254085 3.121102 3.878839 2.524710 13 H 3.254117 4.227567 2.546636 3.743587 3.074009 14 H 3.912803 4.395625 3.752009 4.304149 2.509621 11 12 13 14 11 H 0.000000 12 H 3.072004 0.000000 13 H 2.511612 1.768385 0.000000 14 H 2.472118 1.764578 1.768880 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5603066 4.6739947 4.0519921 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3980058906 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000063 -0.000741 0.000240 Rot= 1.000000 0.000045 0.000003 -0.000140 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6160703. 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) = -157.296252998 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046993240D-01 E2= -0.6039207833D-01 alpha-beta T2 = 0.1355910164D+00 E2= -0.4077815267D+00 beta-beta T2 = 0.2046993240D-01 E2= -0.6039207833D-01 ANorm= 0.1084680082D+01 E2 = -0.5285656833D+00 EUMP2 = -0.15782481868176D+03 IDoAtm=11111111111111 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=6143120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.93D-06 Max=5.91D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-07 Max=2.90D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.46D-08 Max=3.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.33D-09 Max=5.76D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.36D-10 Max=4.96D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=7.27D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.46D-11 Max=1.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383932 0.000666050 -0.000367666 2 6 -0.000544127 -0.001195453 0.000323579 3 6 0.000180360 0.001187269 0.000580928 4 6 -0.000023228 -0.000650247 -0.000546682 5 1 0.000000034 0.000000027 -0.000008385 6 1 -0.000013317 0.000003171 -0.000006511 7 1 0.000000355 -0.000004121 -0.000002051 8 1 -0.000027272 -0.000003955 0.000016115 9 1 0.000003885 0.000010758 -0.000007379 10 1 0.000017516 0.000002018 0.000035192 11 1 -0.000004389 -0.000008056 0.000001926 12 1 0.000016118 -0.000002565 -0.000007507 13 1 -0.000000326 -0.000002177 -0.000004276 14 1 0.000010460 -0.000002720 -0.000007284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195453 RMS 0.000347152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782759 RMS 0.000168944 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-06 DEPred=-1.20D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 4.0363D+00 6.1431D-02 Trust test= 1.21D+00 RLast= 2.05D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00256 0.00422 0.01599 0.03523 0.04286 Eigenvalues --- 0.04804 0.05467 0.05501 0.05532 0.05615 Eigenvalues --- 0.07497 0.08855 0.11285 0.12370 0.13420 Eigenvalues --- 0.15665 0.16003 0.16163 0.16318 0.16717 Eigenvalues --- 0.21656 0.25183 0.30105 0.31847 0.33613 Eigenvalues --- 0.33893 0.34045 0.34098 0.34247 0.34343 Eigenvalues --- 0.34613 0.34944 0.35227 0.35538 0.35745 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.30648861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38429 -0.41523 0.03094 Iteration 1 RMS(Cart)= 0.00082445 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88635 -0.00002 0.00006 -0.00012 -0.00006 2.88628 R2 2.06610 0.00001 0.00001 0.00002 0.00003 2.06613 R3 2.06872 0.00000 -0.00002 0.00002 0.00000 2.06872 R4 2.06734 -0.00001 0.00004 -0.00006 -0.00002 2.06732 R5 2.89197 -0.00004 -0.00005 0.00002 -0.00003 2.89194 R6 2.07383 0.00000 0.00001 -0.00003 -0.00002 2.07381 R7 2.07249 0.00001 -0.00001 0.00004 0.00003 2.07252 R8 2.88620 0.00002 0.00004 0.00003 0.00007 2.88627 R9 2.07382 0.00000 0.00002 -0.00003 -0.00001 2.07381 R10 2.07251 0.00000 0.00002 -0.00003 -0.00001 2.07251 R11 2.06733 0.00000 0.00001 -0.00002 -0.00001 2.06732 R12 2.06612 0.00001 0.00002 -0.00001 0.00001 2.06613 R13 2.06874 0.00000 -0.00001 -0.00001 -0.00002 2.06872 A1 1.95063 -0.00001 -0.00001 -0.00001 -0.00002 1.95061 A2 1.93028 0.00000 -0.00005 -0.00001 -0.00006 1.93022 A3 1.93871 0.00001 0.00014 0.00002 0.00016 1.93887 A4 1.88218 0.00000 -0.00008 0.00002 -0.00007 1.88212 A5 1.87720 0.00000 0.00001 -0.00003 -0.00002 1.87717 A6 1.88213 -0.00001 -0.00001 0.00001 0.00000 1.88213 A7 1.98442 -0.00011 -0.00025 -0.00023 -0.00047 1.98395 A8 1.91621 -0.00025 0.00031 0.00011 0.00042 1.91664 A9 1.89813 0.00034 -0.00015 0.00015 0.00000 1.89813 A10 1.90492 0.00002 -0.00003 -0.00008 -0.00011 1.90481 A11 1.90076 0.00003 0.00015 -0.00001 0.00015 1.90090 A12 1.85487 -0.00002 -0.00003 0.00008 0.00005 1.85492 A13 1.98425 -0.00007 -0.00037 0.00006 -0.00031 1.98394 A14 1.90487 0.00001 -0.00001 -0.00004 -0.00005 1.90481 A15 1.90077 0.00002 0.00026 -0.00018 0.00008 1.90085 A16 1.91631 -0.00027 0.00033 0.00003 0.00037 1.91667 A17 1.89826 0.00033 -0.00014 0.00005 -0.00009 1.89817 A18 1.85487 -0.00001 -0.00005 0.00008 0.00003 1.85490 A19 1.93878 0.00001 0.00011 0.00007 0.00018 1.93896 A20 1.95067 -0.00001 -0.00002 -0.00005 -0.00007 1.95060 A21 1.93030 0.00000 -0.00004 -0.00003 -0.00008 1.93022 A22 1.87714 0.00000 0.00001 -0.00001 0.00000 1.87714 A23 1.88208 0.00000 -0.00001 0.00003 0.00002 1.88210 A24 1.88215 0.00000 -0.00004 -0.00001 -0.00006 1.88210 D1 -1.08389 0.00016 0.00117 -0.00004 0.00112 -1.08277 D2 1.05566 -0.00009 0.00120 -0.00023 0.00097 1.05662 D3 3.07844 -0.00006 0.00124 0.00001 0.00125 3.07969 D4 1.01333 0.00015 0.00102 -0.00003 0.00099 1.01432 D5 -3.13030 -0.00009 0.00105 -0.00022 0.00083 -3.12947 D6 -1.10752 -0.00006 0.00109 0.00002 0.00112 -1.10640 D7 3.10263 0.00016 0.00107 -0.00001 0.00105 3.10369 D8 -1.04100 -0.00009 0.00109 -0.00020 0.00090 -1.04010 D9 0.98178 -0.00006 0.00114 0.00004 0.00118 0.98297 D10 1.22173 -0.00078 0.00000 0.00000 0.00000 1.22173 D11 -0.92398 -0.00039 -0.00017 -0.00005 -0.00022 -0.92420 D12 -2.94200 -0.00039 -0.00024 -0.00003 -0.00027 -2.94227 D13 -0.92402 -0.00039 -0.00021 0.00007 -0.00014 -0.92416 D14 -3.06974 0.00000 -0.00038 0.00002 -0.00036 -3.07009 D15 1.19543 0.00000 -0.00045 0.00005 -0.00041 1.19503 D16 -2.94207 -0.00039 -0.00024 0.00003 -0.00021 -2.94228 D17 1.19541 0.00000 -0.00041 -0.00002 -0.00043 1.19497 D18 -0.82261 0.00000 -0.00048 0.00000 -0.00048 -0.82309 D19 3.10263 0.00016 0.00112 -0.00008 0.00104 3.10366 D20 -1.08390 0.00016 0.00119 -0.00007 0.00112 -1.08278 D21 1.01333 0.00015 0.00109 -0.00014 0.00095 1.01428 D22 -1.04113 -0.00008 0.00109 -0.00007 0.00102 -1.04011 D23 1.05553 -0.00008 0.00116 -0.00006 0.00110 1.05663 D24 -3.13043 -0.00009 0.00106 -0.00013 0.00094 -3.12950 D25 0.98177 -0.00006 0.00113 0.00008 0.00121 0.98298 D26 3.07843 -0.00006 0.00120 0.00009 0.00129 3.07972 D27 -1.10752 -0.00007 0.00110 0.00002 0.00112 -1.10641 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002574 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.070591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225161 -0.368536 -0.042120 2 6 0 0.170213 0.221686 1.309965 3 6 0 1.552871 -0.221722 1.793297 4 6 0 2.704482 0.368547 0.982023 5 1 0 3.671734 0.055587 1.386093 6 1 0 2.666621 0.053312 -0.064212 7 1 0 2.669983 1.462500 1.004067 8 1 0 1.606767 -1.317621 1.772882 9 1 0 1.673735 0.072502 2.842880 10 1 0 0.140770 1.317584 1.260419 11 1 0 -0.578278 -0.072565 2.055615 12 1 0 0.456267 -0.053279 -0.836903 13 1 0 -0.211942 -1.462490 -0.003414 14 1 0 -1.233495 -0.055506 -0.328577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527356 0.000000 3 C 2.559630 1.530347 0.000000 4 C 3.189823 2.559616 1.527348 0.000000 5 H 4.171985 3.506285 2.175385 1.093980 0.000000 6 H 2.922472 2.854604 2.183213 1.093350 1.764551 7 H 3.581767 2.807498 2.169661 1.094719 1.768857 8 H 2.747899 2.155793 1.097413 2.161850 2.509860 9 H 3.481889 2.152363 1.096723 2.147759 2.472755 10 H 2.161831 1.097413 2.155794 2.747871 3.751818 11 H 2.147739 1.096729 2.152406 3.481909 4.304333 12 H 1.093349 2.183226 2.854622 2.922483 3.910600 13 H 1.094718 2.169666 2.807532 3.581803 4.395250 14 H 1.093976 2.175328 3.506253 4.171949 5.197471 6 7 8 9 10 6 H 0.000000 7 H 1.768344 0.000000 8 H 2.525403 3.074179 0.000000 9 H 3.072031 2.511143 1.755512 0.000000 10 H 3.119768 2.546298 3.058769 2.530690 0.000000 11 H 3.877999 3.743444 2.530716 2.390062 1.755528 12 H 2.343945 3.253812 3.119806 3.877997 2.525384 13 H 3.253840 4.228010 2.546353 3.743443 3.074165 14 H 3.910580 4.395159 3.751820 4.304244 2.509759 11 12 13 14 11 H 0.000000 12 H 3.072021 0.000000 13 H 2.511114 1.768356 0.000000 14 H 2.472644 1.764567 1.768871 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5567002 4.6758055 4.0532231 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4047759759 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000035 -0.000113 0.000049 Rot= 1.000000 0.000008 -0.000001 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6160703. 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) = -157.296248705 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2047037631D-01 E2= -0.6039328356D-01 alpha-beta T2 = 0.1355912063D+00 E2= -0.4077835262D+00 beta-beta T2 = 0.2047037631D-01 E2= -0.6039328356D-01 ANorm= 0.1084680579D+01 E2 = -0.5285700934D+00 EUMP2 = -0.15782481879786D+03 IDoAtm=11111111111111 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=6143120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.18D-05 Max=3.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.93D-06 Max=5.91D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.71D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-07 Max=2.90D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.46D-08 Max=3.27D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.34D-09 Max=5.77D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.36D-10 Max=5.00D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=7.34D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-11 Max=1.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367297 0.000688934 -0.000404052 2 6 -0.000530591 -0.001233708 0.000343927 3 6 0.000192590 0.001230420 0.000607468 4 6 -0.000029943 -0.000683875 -0.000552584 5 1 -0.000002720 -0.000001702 0.000002123 6 1 0.000001200 0.000000679 0.000001349 7 1 -0.000001338 -0.000000222 0.000000727 8 1 -0.000001338 -0.000000428 -0.000000504 9 1 0.000001969 0.000001542 0.000001461 10 1 0.000001155 0.000000846 0.000003651 11 1 0.000005167 0.000000367 0.000001248 12 1 -0.000002644 -0.000001080 -0.000000508 13 1 -0.000000035 0.000000023 -0.000000204 14 1 -0.000000768 -0.000001795 -0.000004102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233708 RMS 0.000358194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791553 RMS 0.000169299 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 8 out of 19 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= -1.16D-07 DEPred=-1.07D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.73D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00263 0.00422 0.01500 0.03529 0.04274 Eigenvalues --- 0.04783 0.05471 0.05499 0.05532 0.05615 Eigenvalues --- 0.07504 0.08858 0.11080 0.12381 0.13411 Eigenvalues --- 0.15570 0.15991 0.16248 0.16359 0.16942 Eigenvalues --- 0.21571 0.24166 0.29919 0.31879 0.33594 Eigenvalues --- 0.33882 0.34052 0.34144 0.34254 0.34355 Eigenvalues --- 0.34620 0.34952 0.35243 0.35576 0.35805 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.88308663D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99508 0.02115 -0.01946 0.00323 Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88628 0.00000 0.00000 0.00000 0.00000 2.88629 R2 2.06613 0.00000 0.00000 -0.00001 0.00000 2.06612 R3 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R4 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R5 2.89194 0.00001 -0.00001 0.00003 0.00002 2.89196 R6 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 R7 2.07252 0.00000 0.00000 -0.00001 -0.00001 2.07251 R8 2.88627 0.00000 0.00000 0.00001 0.00001 2.88628 R9 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 R10 2.07251 0.00000 0.00000 0.00000 0.00001 2.07251 R11 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R12 2.06613 0.00000 0.00000 -0.00001 0.00000 2.06613 R13 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A1 1.95061 0.00000 0.00000 0.00001 0.00001 1.95063 A2 1.93022 0.00000 0.00000 -0.00001 -0.00002 1.93021 A3 1.93887 0.00001 0.00001 0.00004 0.00004 1.93892 A4 1.88212 0.00000 0.00000 -0.00001 -0.00001 1.88211 A5 1.87717 0.00000 0.00000 -0.00002 -0.00002 1.87715 A6 1.88213 0.00000 0.00000 -0.00001 -0.00001 1.88212 A7 1.98395 0.00000 -0.00001 -0.00002 -0.00002 1.98393 A8 1.91664 -0.00031 0.00003 0.00002 0.00005 1.91669 A9 1.89813 0.00032 -0.00002 0.00004 0.00002 1.89815 A10 1.90481 0.00001 0.00000 -0.00001 0.00000 1.90481 A11 1.90090 -0.00001 0.00000 -0.00003 -0.00004 1.90087 A12 1.85492 0.00000 0.00000 0.00000 0.00000 1.85492 A13 1.98394 0.00000 -0.00001 -0.00002 -0.00004 1.98391 A14 1.90481 0.00001 0.00000 -0.00001 0.00000 1.90481 A15 1.90085 -0.00001 0.00000 0.00002 0.00002 1.90087 A16 1.91667 -0.00031 0.00003 -0.00001 0.00002 1.91669 A17 1.89817 0.00032 -0.00002 0.00000 -0.00002 1.89816 A18 1.85490 0.00000 0.00000 0.00002 0.00002 1.85492 A19 1.93896 -0.00001 0.00000 -0.00003 -0.00003 1.93893 A20 1.95060 0.00000 0.00000 0.00002 0.00002 1.95062 A21 1.93022 0.00000 0.00000 -0.00001 -0.00002 1.93021 A22 1.87714 0.00000 0.00000 0.00001 0.00001 1.87715 A23 1.88210 0.00000 0.00000 0.00001 0.00001 1.88211 A24 1.88210 0.00000 0.00000 0.00001 0.00001 1.88210 D1 -1.08277 0.00015 -0.00001 -0.00004 -0.00005 -1.08282 D2 1.05662 -0.00008 0.00001 -0.00005 -0.00004 1.05658 D3 3.07969 -0.00007 0.00001 -0.00001 0.00000 3.07969 D4 1.01432 0.00015 -0.00002 -0.00005 -0.00007 1.01425 D5 -3.12947 -0.00008 0.00000 -0.00006 -0.00005 -3.12952 D6 -1.10640 -0.00007 0.00001 -0.00002 -0.00002 -1.10642 D7 3.10369 0.00015 -0.00002 -0.00005 -0.00007 3.10362 D8 -1.04010 -0.00008 0.00000 -0.00005 -0.00005 -1.04015 D9 0.98297 -0.00007 0.00000 -0.00002 -0.00002 0.98295 D10 1.22173 -0.00079 0.00000 0.00000 0.00000 1.22173 D11 -0.92420 -0.00039 -0.00003 0.00003 0.00000 -0.92420 D12 -2.94227 -0.00039 -0.00003 0.00000 -0.00003 -2.94230 D13 -0.92416 -0.00039 -0.00003 -0.00001 -0.00004 -0.92421 D14 -3.07009 0.00001 -0.00007 0.00002 -0.00004 -3.07014 D15 1.19503 0.00001 -0.00007 -0.00001 -0.00007 1.19495 D16 -2.94228 -0.00039 -0.00003 0.00001 -0.00002 -2.94230 D17 1.19497 0.00001 -0.00006 0.00004 -0.00002 1.19495 D18 -0.82309 0.00001 -0.00006 0.00001 -0.00005 -0.82314 D19 3.10366 0.00015 -0.00002 -0.00002 -0.00004 3.10363 D20 -1.08278 0.00015 -0.00001 -0.00003 -0.00004 -1.08282 D21 1.01428 0.00015 -0.00001 -0.00001 -0.00002 1.01425 D22 -1.04011 -0.00008 0.00000 -0.00005 -0.00005 -1.04016 D23 1.05663 -0.00008 0.00001 -0.00006 -0.00005 1.05658 D24 -3.12950 -0.00008 0.00000 -0.00004 -0.00003 -3.12953 D25 0.98298 -0.00007 0.00000 -0.00003 -0.00003 0.98295 D26 3.07972 -0.00007 0.00001 -0.00003 -0.00003 3.07969 D27 -1.10641 -0.00007 0.00000 -0.00002 -0.00001 -1.10642 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.723840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5273 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.7618 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.5937 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0893 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.8374 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5541 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8381 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6721 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.8153 -DE/DX = -0.0003 ! ! A9 A(1,2,11) 108.7548 -DE/DX = 0.0003 ! ! A10 A(3,2,10) 109.1379 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9138 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2789 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6716 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1377 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9108 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.8173 -DE/DX = -0.0003 ! ! A17 A(4,3,9) 108.7573 -DE/DX = 0.0003 ! ! A18 A(8,3,9) 106.2779 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0942 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7612 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.5937 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5524 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8364 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8361 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -62.0383 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) 60.54 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 176.4532 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) 58.1163 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) -179.3054 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) -63.3922 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 177.8283 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -59.5934 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) 56.3198 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 69.9999 -DE/DX = -0.0008 ! ! D11 D(1,2,3,8) -52.9529 -DE/DX = -0.0004 ! ! D12 D(1,2,3,9) -168.5796 -DE/DX = -0.0004 ! ! D13 D(10,2,3,4) -52.9507 -DE/DX = -0.0004 ! ! D14 D(10,2,3,8) -175.9034 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 68.4699 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -168.5802 -DE/DX = -0.0004 ! ! D17 D(11,2,3,8) 68.467 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -47.1597 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.8269 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -62.0389 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 58.1137 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -59.5938 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 60.5404 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -179.3069 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 56.3208 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 176.455 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -63.3924 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02567636 RMS(Int)= 0.01770481 Iteration 2 RMS(Cart)= 0.00035599 RMS(Int)= 0.01770305 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.01770305 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01770305 Iteration 1 RMS(Cart)= 0.01686085 RMS(Int)= 0.01165884 Iteration 2 RMS(Cart)= 0.01108392 RMS(Int)= 0.01290371 Iteration 3 RMS(Cart)= 0.00729143 RMS(Int)= 0.01483330 Iteration 4 RMS(Cart)= 0.00479949 RMS(Int)= 0.01642468 Iteration 5 RMS(Cart)= 0.00316066 RMS(Int)= 0.01757368 Iteration 6 RMS(Cart)= 0.00208211 RMS(Int)= 0.01836596 Iteration 7 RMS(Cart)= 0.00137192 RMS(Int)= 0.01890134 Iteration 8 RMS(Cart)= 0.00090411 RMS(Int)= 0.01925946 Iteration 9 RMS(Cart)= 0.00059588 RMS(Int)= 0.01949766 Iteration 10 RMS(Cart)= 0.00039276 RMS(Int)= 0.01965557 Iteration 11 RMS(Cart)= 0.00025889 RMS(Int)= 0.01976004 Iteration 12 RMS(Cart)= 0.00017066 RMS(Int)= 0.01982907 Iteration 13 RMS(Cart)= 0.00011249 RMS(Int)= 0.01987465 Iteration 14 RMS(Cart)= 0.00007416 RMS(Int)= 0.01990472 Iteration 15 RMS(Cart)= 0.00004888 RMS(Int)= 0.01992456 Iteration 16 RMS(Cart)= 0.00003222 RMS(Int)= 0.01993764 Iteration 17 RMS(Cart)= 0.00002124 RMS(Int)= 0.01994627 Iteration 18 RMS(Cart)= 0.00001400 RMS(Int)= 0.01995196 Iteration 19 RMS(Cart)= 0.00000923 RMS(Int)= 0.01995571 Iteration 20 RMS(Cart)= 0.00000609 RMS(Int)= 0.01995818 Iteration 21 RMS(Cart)= 0.00000401 RMS(Int)= 0.01995981 Iteration 22 RMS(Cart)= 0.00000264 RMS(Int)= 0.01996088 Iteration 23 RMS(Cart)= 0.00000174 RMS(Int)= 0.01996159 Iteration 24 RMS(Cart)= 0.00000115 RMS(Int)= 0.01996206 Iteration 25 RMS(Cart)= 0.00000076 RMS(Int)= 0.01996237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272310 -0.403402 -0.034057 2 6 0 0.194970 0.249119 1.265843 3 6 0 1.560986 -0.249144 1.743365 4 6 0 2.736330 0.403416 1.017699 5 1 0 3.690853 0.072359 1.437391 6 1 0 2.741680 0.157964 -0.048025 7 1 0 2.689317 1.493383 1.110619 8 1 0 1.572549 -1.346030 1.708763 9 1 0 1.694191 0.028181 2.796073 10 1 0 0.207473 1.346007 1.231602 11 1 0 -0.565076 -0.028231 2.006284 12 1 0 0.387456 -0.157922 -0.871008 13 1 0 -0.293425 -1.493370 0.067886 14 1 0 -1.280426 -0.072331 -0.300419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527702 0.000000 3 C 2.558124 1.530455 0.000000 4 C 3.287714 2.558104 1.527697 0.000000 5 H 4.254195 3.504550 2.175619 1.094009 0.000000 6 H 3.065854 2.867105 2.183770 1.093638 1.764857 7 H 3.698556 2.791784 2.170230 1.094930 1.768944 8 H 2.707300 2.153695 1.097493 2.211904 2.563725 9 H 3.473187 2.153621 1.096744 2.095106 2.415497 10 H 2.211903 1.097493 2.153696 2.707277 3.714629 11 H 2.095103 1.096743 2.153618 3.473169 4.294961 12 H 1.093636 2.183774 2.867131 3.065865 4.036604 13 H 1.094929 2.170231 2.791804 3.698562 4.494611 14 H 1.094009 2.175615 3.504560 4.254187 5.268258 6 7 8 9 10 6 H 0.000000 7 H 1.768768 0.000000 8 H 2.591364 3.109215 0.000000 9 H 3.033639 2.444964 1.756558 0.000000 10 H 3.077514 2.489158 3.055843 2.528749 0.000000 11 H 3.897369 3.702513 2.528745 2.394000 1.756558 12 H 2.513853 3.457198 3.077542 3.897394 2.591363 13 H 3.457196 4.347958 2.489185 3.702532 3.109212 14 H 4.036592 4.494592 3.714645 4.294964 2.563711 11 12 13 14 11 H 0.000000 12 H 3.033636 0.000000 13 H 2.444957 1.768769 0.000000 14 H 2.415482 1.764860 1.768947 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2343715 4.4645398 3.9979515 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0574568497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.53D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.004889 -0.005813 -0.013980 Rot= 0.999999 0.000384 0.000000 -0.001096 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160689. 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) = -157.293925107 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2046010526D-01 E2= -0.6036331038D-01 alpha-beta T2 = 0.1356613595D+00 E2= -0.4078290612D+00 beta-beta T2 = 0.2046010526D-01 E2= -0.6036331038D-01 ANorm= 0.1084703448D+01 E2 = -0.5285556820D+00 EUMP2 = -0.15782248078931D+03 IDoAtm=11111111111111 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=6142796. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=2.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.65D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.21D-05 Max=4.16D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.37D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.16D-06 Max=1.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.53D-07 Max=2.23D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.37D-08 Max=3.58D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.36D-09 Max=6.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.59D-10 Max=7.03D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.29D-10 Max=7.44D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.65D-11 Max=1.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003985686 0.007020210 -0.005573403 2 6 -0.005424261 -0.010276933 0.006045213 3 6 0.000474190 0.010276741 0.008106274 4 6 0.000358756 -0.007018719 -0.006844756 5 1 0.000051188 -0.000089090 -0.000179884 6 1 0.000599639 0.000638158 -0.000959706 7 1 -0.000939348 -0.000874178 0.000644274 8 1 0.004529193 0.001347540 -0.002983038 9 1 -0.004540811 -0.002886987 0.002401377 10 1 -0.001684087 -0.001347748 -0.005154664 11 1 0.002055316 0.002887212 0.004707790 12 1 0.000129044 -0.000638095 -0.001125103 13 1 0.000333167 0.000873271 0.001088741 14 1 0.000072328 0.000088617 -0.000173115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276933 RMS 0.004009166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008316345 RMS 0.002383293 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00422 0.01496 0.03470 0.04305 Eigenvalues --- 0.04815 0.05470 0.05499 0.05532 0.05614 Eigenvalues --- 0.07500 0.08834 0.11097 0.12388 0.13422 Eigenvalues --- 0.15580 0.15990 0.16246 0.16360 0.16936 Eigenvalues --- 0.21536 0.24198 0.29928 0.31888 0.33592 Eigenvalues --- 0.33887 0.34052 0.34144 0.34254 0.34357 Eigenvalues --- 0.34621 0.34932 0.35244 0.35580 0.35804 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78672798D-03 EMin= 2.63046485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04172059 RMS(Int)= 0.00126099 Iteration 2 RMS(Cart)= 0.00131693 RMS(Int)= 0.00034442 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00034442 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00001467 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00001624 Iteration 5 RMS(Cart)= 0.00000316 RMS(Int)= 0.00001738 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001816 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001869 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88694 0.00040 0.00000 0.00093 0.00093 2.88787 R2 2.06667 0.00080 0.00000 0.00073 0.00073 2.06740 R3 2.06912 -0.00077 0.00000 -0.00132 -0.00132 2.06780 R4 2.06738 0.00000 0.00000 0.00036 0.00036 2.06773 R5 2.89214 0.00008 0.00000 0.00154 0.00154 2.89368 R6 2.07396 -0.00121 0.00000 -0.00088 -0.00088 2.07308 R7 2.07254 0.00102 0.00000 0.00038 0.00038 2.07292 R8 2.88693 0.00040 0.00000 -0.00007 -0.00007 2.88686 R9 2.07396 -0.00121 0.00000 -0.00067 -0.00067 2.07329 R10 2.07255 0.00102 0.00000 0.00072 0.00072 2.07326 R11 2.06738 0.00000 0.00000 0.00024 0.00024 2.06762 R12 2.06668 0.00079 0.00000 0.00088 0.00088 2.06756 R13 2.06912 -0.00078 0.00000 -0.00117 -0.00117 2.06795 A1 1.95064 0.00173 0.00000 -0.00001 -0.00001 1.95063 A2 1.93036 -0.00211 0.00000 -0.00329 -0.00329 1.92707 A3 1.93882 0.00023 0.00000 0.00162 0.00162 1.94043 A4 1.88213 0.00007 0.00000 -0.00018 -0.00018 1.88195 A5 1.87723 -0.00057 0.00000 0.00104 0.00103 1.87826 A6 1.88194 0.00066 0.00000 0.00092 0.00092 1.88287 A7 1.98170 -0.00088 0.00000 0.00066 0.00001 1.98171 A8 1.98649 -0.00599 0.00000 -0.05697 -0.05672 1.92978 A9 1.82810 0.00650 0.00000 0.05456 0.05469 1.88279 A10 1.90176 0.00355 0.00000 0.00874 0.00794 1.90969 A11 1.90240 -0.00257 0.00000 -0.00108 -0.00178 1.90063 A12 1.85637 -0.00053 0.00000 -0.00270 -0.00186 1.85451 A13 1.98168 -0.00087 0.00000 -0.00055 -0.00120 1.98048 A14 1.90176 0.00355 0.00000 0.00865 0.00782 1.90958 A15 1.90241 -0.00258 0.00000 -0.00089 -0.00157 1.90084 A16 1.98650 -0.00599 0.00000 -0.05574 -0.05550 1.93100 A17 1.82811 0.00650 0.00000 0.05565 0.05579 1.88390 A18 1.85637 -0.00053 0.00000 -0.00391 -0.00307 1.85330 A19 1.93883 0.00023 0.00000 0.00247 0.00247 1.94129 A20 1.95064 0.00173 0.00000 -0.00008 -0.00008 1.95056 A21 1.93037 -0.00211 0.00000 -0.00340 -0.00340 1.92697 A22 1.87722 -0.00057 0.00000 0.00053 0.00053 1.87775 A23 1.88194 0.00066 0.00000 0.00052 0.00052 1.88245 A24 1.88213 0.00007 0.00000 0.00002 0.00002 1.88215 D1 -1.11509 0.00089 0.00000 0.04866 0.04859 -1.06650 D2 1.07417 -0.00002 0.00000 0.01296 0.01348 1.08764 D3 3.09452 0.00032 0.00000 0.01460 0.01415 3.10867 D4 0.98213 0.00070 0.00000 0.04619 0.04612 1.02826 D5 -3.11179 -0.00022 0.00000 0.01049 0.01101 -3.10078 D6 -1.09144 0.00013 0.00000 0.01213 0.01169 -1.07975 D7 3.07132 0.00029 0.00000 0.04624 0.04617 3.11749 D8 -1.02261 -0.00063 0.00000 0.01054 0.01106 -1.01155 D9 0.99774 -0.00028 0.00000 0.01218 0.01173 1.00948 D10 1.39626 -0.00832 0.00000 0.00000 0.00000 1.39626 D11 -0.83753 -0.00254 0.00000 0.06796 0.06807 -0.76945 D12 -2.85652 -0.00244 0.00000 0.06836 0.06830 -2.78822 D13 -0.83753 -0.00254 0.00000 0.06858 0.06870 -0.76883 D14 -3.07131 0.00324 0.00000 0.13654 0.13677 -2.93454 D15 1.19287 0.00334 0.00000 0.13695 0.13700 1.32988 D16 -2.85652 -0.00244 0.00000 0.06760 0.06754 -2.78898 D17 1.19288 0.00334 0.00000 0.13556 0.13561 1.32849 D18 -0.82612 0.00343 0.00000 0.13597 0.13584 -0.69028 D19 3.07132 0.00029 0.00000 0.04614 0.04606 3.11739 D20 -1.11509 0.00089 0.00000 0.04846 0.04838 -1.06671 D21 0.98214 0.00070 0.00000 0.04612 0.04604 1.02818 D22 -1.02261 -0.00063 0.00000 0.01032 0.01084 -1.01177 D23 1.07416 -0.00002 0.00000 0.01264 0.01316 1.08732 D24 -3.11180 -0.00022 0.00000 0.01030 0.01082 -3.10098 D25 0.99775 -0.00028 0.00000 0.01180 0.01136 1.00911 D26 3.09452 0.00032 0.00000 0.01411 0.01367 3.10819 D27 -1.09144 0.00013 0.00000 0.01178 0.01134 -1.08010 Item Value Threshold Converged? Maximum Force 0.003371 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.127969 0.001800 NO RMS Displacement 0.041823 0.001200 NO Predicted change in Energy=-1.558527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271450 -0.415063 -0.027695 2 6 0 0.191340 0.244003 1.271085 3 6 0 1.561229 -0.244274 1.750443 4 6 0 2.731212 0.415179 1.022431 5 1 0 3.690406 0.058537 1.409584 6 1 0 2.710055 0.206767 -0.051433 7 1 0 2.699157 1.501097 1.153868 8 1 0 1.612779 -1.336102 1.655741 9 1 0 1.662338 -0.025005 2.820667 10 1 0 0.210273 1.335613 1.163883 11 1 0 -0.554774 0.024324 2.044609 12 1 0 0.413979 -0.207245 -0.854669 13 1 0 -0.329157 -1.500884 0.094800 14 1 0 -1.262820 -0.056946 -0.321301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528193 0.000000 3 C 2.559230 1.531272 0.000000 4 C 3.287559 2.557749 1.527659 0.000000 5 H 4.241034 3.506714 2.177447 1.094136 0.000000 6 H 3.045753 2.845060 2.184032 1.094105 1.765681 7 H 3.727234 2.807699 2.167281 1.094314 1.768883 8 H 2.689347 2.159903 1.097139 2.172317 2.514388 9 H 3.464801 2.153463 1.097123 2.137734 2.472083 10 H 2.171816 1.097025 2.159902 2.687442 3.715187 11 H 2.137236 1.096943 2.153171 3.463426 4.292549 12 H 1.094023 2.184496 2.846781 3.046389 3.991547 13 H 1.094231 2.167763 2.809588 3.727956 4.507476 14 H 1.094197 2.177348 3.507487 4.240379 5.248214 6 7 8 9 10 6 H 0.000000 7 H 1.768661 0.000000 8 H 2.549294 3.079252 0.000000 9 H 3.066005 2.486404 1.754561 0.000000 10 H 3.000033 2.494400 3.057288 2.589345 0.000000 11 H 3.884042 3.682709 2.588486 2.349528 1.755122 12 H 2.467501 3.489225 3.002265 3.885834 2.548816 13 H 3.489164 4.393655 2.496959 3.684376 3.078903 14 H 3.990754 4.505651 3.716719 4.292963 2.512966 11 12 13 14 11 H 0.000000 12 H 3.065603 0.000000 13 H 2.485744 1.768401 0.000000 14 H 2.470924 1.765992 1.769130 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2049108 4.4690492 4.0011227 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0638891336 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.51D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.002080 -0.008201 0.006476 Rot= 0.999999 0.000522 0.000009 -0.001553 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160689. 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) = -157.295636700 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045227272D-01 E2= -0.6034316445D-01 alpha-beta T2 = 0.1356138798D+00 E2= -0.4077446208D+00 beta-beta T2 = 0.2045227272D-01 E2= -0.6034316445D-01 ANorm= 0.1084674341D+01 E2 = -0.5284309497D+00 EUMP2 = -0.15782406765000D+03 IDoAtm=11111111111111 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=6142802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=1.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.20D-05 Max=4.16D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.16D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.77D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.29D-07 Max=2.86D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.80D-08 Max=3.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.82D-09 Max=7.07D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.88D-10 Max=5.59D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.29D-10 Max=7.40D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-11 Max=1.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001469991 0.002361760 -0.001372611 2 6 -0.002672187 -0.004210202 0.001490420 3 6 0.000885710 0.004007537 0.002929497 4 6 -0.000001804 -0.002276973 -0.002097782 5 1 -0.000052914 -0.000065632 -0.000113361 6 1 -0.000155640 0.000123057 -0.000067658 7 1 -0.000020023 -0.000029309 0.000035883 8 1 0.000413997 0.000280937 -0.000552166 9 1 -0.000357411 -0.000440895 0.000005020 10 1 -0.000003686 -0.000211705 -0.000563107 11 1 0.000194343 0.000546947 0.000340182 12 1 0.000169487 -0.000081046 -0.000010555 13 1 -0.000040284 -0.000022486 0.000059078 14 1 0.000170420 0.000018008 -0.000082840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210202 RMS 0.001323400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894014 RMS 0.000656993 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-03 DEPred=-1.56D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.0363D+00 1.0411D+00 Trust test= 1.02D+00 RLast= 3.47D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00422 0.01464 0.03533 0.04277 Eigenvalues --- 0.04790 0.05475 0.05492 0.05528 0.05630 Eigenvalues --- 0.07496 0.08841 0.11144 0.12370 0.13421 Eigenvalues --- 0.15464 0.15993 0.16255 0.16372 0.17009 Eigenvalues --- 0.21538 0.24010 0.29919 0.31877 0.33596 Eigenvalues --- 0.33883 0.34051 0.34145 0.34254 0.34354 Eigenvalues --- 0.34620 0.34944 0.35238 0.35600 0.35804 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07459013D-05 EMin= 2.62911175D-03 Quartic linear search produced a step of 0.16871. Iteration 1 RMS(Cart)= 0.02092016 RMS(Int)= 0.00030595 Iteration 2 RMS(Cart)= 0.00031714 RMS(Int)= 0.00007193 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007193 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 -0.00032 0.00016 -0.00139 -0.00123 2.88664 R2 2.06740 0.00010 0.00012 -0.00022 -0.00010 2.06731 R3 2.06780 0.00003 -0.00022 0.00041 0.00019 2.06799 R4 2.06773 -0.00013 0.00006 -0.00045 -0.00039 2.06734 R5 2.89368 0.00017 0.00026 0.00167 0.00193 2.89561 R6 2.07308 -0.00016 -0.00015 0.00016 0.00001 2.07309 R7 2.07292 0.00000 0.00006 -0.00064 -0.00058 2.07235 R8 2.88686 -0.00008 -0.00001 -0.00010 -0.00011 2.88675 R9 2.07329 -0.00021 -0.00011 -0.00011 -0.00023 2.07307 R10 2.07326 -0.00012 0.00012 -0.00103 -0.00091 2.07235 R11 2.06762 -0.00007 0.00004 -0.00031 -0.00027 2.06734 R12 2.06756 0.00005 0.00015 -0.00040 -0.00025 2.06731 R13 2.06795 -0.00002 -0.00020 0.00021 0.00002 2.06797 A1 1.95063 -0.00009 0.00000 -0.00202 -0.00202 1.94862 A2 1.92707 -0.00007 -0.00055 0.00153 0.00098 1.92805 A3 1.94043 0.00013 0.00027 0.00134 0.00161 1.94204 A4 1.88195 0.00002 -0.00003 -0.00042 -0.00045 1.88150 A5 1.87826 0.00000 0.00017 -0.00048 -0.00031 1.87795 A6 1.88287 0.00001 0.00016 0.00001 0.00016 1.88303 A7 1.98171 -0.00083 0.00000 -0.00389 -0.00404 1.97768 A8 1.92978 -0.00109 -0.00957 0.00142 -0.00814 1.92164 A9 1.88279 0.00162 0.00923 0.00095 0.01021 1.89300 A10 1.90969 0.00038 0.00134 -0.00331 -0.00216 1.90753 A11 1.90063 0.00017 -0.00030 0.00507 0.00464 1.90527 A12 1.85451 -0.00018 -0.00031 0.00019 0.00005 1.85456 A13 1.98048 -0.00053 -0.00020 -0.00240 -0.00275 1.97773 A14 1.90958 0.00033 0.00132 -0.00309 -0.00197 1.90761 A15 1.90084 0.00008 -0.00026 0.00502 0.00463 1.90547 A16 1.93100 -0.00125 -0.00936 -0.00020 -0.00955 1.92145 A17 1.88390 0.00151 0.00941 -0.00044 0.00901 1.89291 A18 1.85330 -0.00007 -0.00052 0.00154 0.00120 1.85450 A19 1.94129 0.00006 0.00042 0.00027 0.00069 1.94198 A20 1.95056 -0.00009 -0.00001 -0.00193 -0.00194 1.94861 A21 1.92697 -0.00006 -0.00057 0.00163 0.00106 1.92803 A22 1.87775 0.00004 0.00009 0.00016 0.00025 1.87801 A23 1.88245 0.00004 0.00009 0.00053 0.00061 1.88307 A24 1.88215 0.00000 0.00000 -0.00065 -0.00065 1.88150 D1 -1.06650 0.00069 0.00820 0.02518 0.03336 -1.03314 D2 1.08764 -0.00025 0.00227 0.01905 0.02143 1.10908 D3 3.10867 -0.00013 0.00239 0.02059 0.02289 3.13156 D4 1.02826 0.00062 0.00778 0.02436 0.03212 1.06038 D5 -3.10078 -0.00033 0.00186 0.01823 0.02019 -3.08059 D6 -1.07975 -0.00020 0.00197 0.01977 0.02165 -1.05810 D7 3.11749 0.00067 0.00779 0.02625 0.03402 -3.13168 D8 -1.01155 -0.00028 0.00187 0.02012 0.02209 -0.98946 D9 1.00948 -0.00015 0.00198 0.02166 0.02355 1.03303 D10 1.39626 -0.00289 0.00000 0.00000 0.00000 1.39626 D11 -0.76945 -0.00113 0.01148 0.00435 0.01585 -0.75361 D12 -2.78822 -0.00128 0.01152 0.00142 0.01293 -2.77529 D13 -0.76883 -0.00116 0.01159 0.00347 0.01508 -0.75375 D14 -2.93454 0.00060 0.02307 0.00782 0.03093 -2.90362 D15 1.32988 0.00046 0.02311 0.00489 0.02801 1.35789 D16 -2.78898 -0.00126 0.01139 0.00225 0.01363 -2.77535 D17 1.32849 0.00051 0.02288 0.00659 0.02948 1.35797 D18 -0.69028 0.00036 0.02292 0.00366 0.02656 -0.66372 D19 3.11739 0.00066 0.00777 0.02665 0.03440 -3.13140 D20 -1.06671 0.00069 0.00816 0.02573 0.03387 -1.03285 D21 1.02818 0.00060 0.00777 0.02474 0.03248 1.06066 D22 -1.01177 -0.00026 0.00183 0.02066 0.02259 -0.98918 D23 1.08732 -0.00023 0.00222 0.01973 0.02206 1.10938 D24 -3.10098 -0.00032 0.00183 0.01874 0.02068 -3.08030 D25 1.00911 -0.00015 0.00192 0.02214 0.02397 1.03308 D26 3.10819 -0.00012 0.00231 0.02122 0.02344 3.13163 D27 -1.08010 -0.00021 0.00191 0.02023 0.02206 -1.05804 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.062591 0.001800 NO RMS Displacement 0.020954 0.001200 NO Predicted change in Energy=-5.825923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267247 -0.421965 -0.024102 2 6 0 0.188680 0.242325 1.273679 3 6 0 1.560892 -0.242258 1.753402 4 6 0 2.726191 0.421962 1.022336 5 1 0 3.687668 0.044841 1.383111 6 1 0 2.682803 0.239888 -0.055505 7 1 0 2.709334 1.504783 1.179675 8 1 0 1.619233 -1.332202 1.643544 9 1 0 1.661031 -0.036035 2.825814 10 1 0 0.211545 1.332294 1.151516 11 1 0 -0.557656 0.036002 2.050228 12 1 0 0.438102 -0.239687 -0.840210 13 1 0 -0.351807 -1.504822 0.109439 14 1 0 -1.244200 -0.045125 -0.340911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527542 0.000000 3 C 2.556150 1.532292 0.000000 4 C 3.281450 2.556248 1.527602 0.000000 5 H 4.223684 3.506265 2.177778 1.093991 0.000000 6 H 3.023546 2.826196 2.182497 1.093971 1.765620 7 H 3.744525 2.820698 2.168003 1.094322 1.769167 8 H 2.677383 2.159263 1.097019 2.165259 2.498499 9 H 3.462545 2.157412 1.096642 2.144029 2.489014 10 H 2.165350 1.097031 2.159216 2.677467 3.714108 11 H 2.144041 1.096638 2.157262 3.462539 4.297429 12 H 1.093972 2.182446 2.826214 3.023608 3.947631 13 H 1.094332 2.167972 2.820478 3.744322 4.510105 14 H 1.093990 2.177768 3.506216 4.223815 5.225291 6 7 8 9 10 6 H 0.000000 7 H 1.768143 0.000000 8 H 2.547434 3.074407 0.000000 9 H 3.069552 2.486531 1.754867 0.000000 10 H 2.959284 2.503896 3.053394 2.603192 0.000000 11 H 3.869916 3.686245 2.603117 2.351445 1.754914 12 H 2.425786 3.504512 2.959340 3.869982 2.547435 13 H 3.504294 4.424219 2.503652 3.686129 3.074494 14 H 3.947663 4.510525 3.714011 4.297511 2.498763 11 12 13 14 11 H 0.000000 12 H 3.069555 0.000000 13 H 2.486599 1.768150 0.000000 14 H 2.489070 1.765586 1.769151 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1766234 4.4816337 4.0113433 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1233290162 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.51D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001071 -0.004980 0.002534 Rot= 1.000000 0.000354 -0.000004 -0.000930 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160688. 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) = -157.295673443 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045535274D-01 E2= -0.6035251724D-01 alpha-beta T2 = 0.1356061115D+00 E2= -0.4077518106D+00 beta-beta T2 = 0.2045535274D-01 E2= -0.6035251724D-01 ANorm= 0.1084673599D+01 E2 = -0.5284568450D+00 EUMP2 = -0.15782413028772D+03 IDoAtm=11111111111111 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=6142914. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.20D-05 Max=4.11D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.14D-06 Max=6.18D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.71D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-07 Max=3.02D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-08 Max=3.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.65D-09 Max=6.66D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.61D-10 Max=5.53D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-10 Max=7.04D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.46D-11 Max=1.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891241 0.001419500 -0.001036060 2 6 -0.001229497 -0.002640634 0.000973128 3 6 0.000419158 0.002642582 0.001504277 4 6 -0.000081586 -0.001426977 -0.001350891 5 1 0.000029962 0.000002119 -0.000003538 6 1 -0.000090023 -0.000016399 -0.000058142 7 1 0.000021948 0.000008910 -0.000016536 8 1 -0.000043570 -0.000023537 0.000030042 9 1 0.000040162 -0.000029820 -0.000010361 10 1 0.000002608 0.000012349 0.000041205 11 1 -0.000041489 0.000037917 -0.000042005 12 1 0.000109280 0.000013841 0.000011618 13 1 -0.000004577 -0.000001689 -0.000024394 14 1 -0.000023616 0.000001839 -0.000018343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642582 RMS 0.000796479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001888337 RMS 0.000409653 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 9 out of 19 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= -6.26D-05 DEPred=-5.83D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9360D-01 Trust test= 1.08D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00253 0.00422 0.01442 0.03557 0.04271 Eigenvalues --- 0.04785 0.05469 0.05497 0.05521 0.05623 Eigenvalues --- 0.07484 0.08828 0.11256 0.12343 0.13426 Eigenvalues --- 0.15391 0.15994 0.16261 0.16408 0.17152 Eigenvalues --- 0.21447 0.23608 0.29917 0.31907 0.33594 Eigenvalues --- 0.33876 0.34050 0.34140 0.34256 0.34351 Eigenvalues --- 0.34622 0.34928 0.35251 0.35592 0.35796 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06041793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07295 -0.07295 Iteration 1 RMS(Cart)= 0.00298426 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88664 -0.00001 -0.00009 0.00014 0.00005 2.88668 R2 2.06731 0.00006 -0.00001 0.00015 0.00014 2.06745 R3 2.06799 0.00000 0.00001 -0.00002 -0.00001 2.06798 R4 2.06734 0.00003 -0.00003 0.00010 0.00007 2.06741 R5 2.89561 -0.00007 0.00014 -0.00010 0.00004 2.89566 R6 2.07309 0.00001 0.00000 0.00002 0.00002 2.07311 R7 2.07235 -0.00001 -0.00004 0.00000 -0.00004 2.07230 R8 2.88675 -0.00003 -0.00001 -0.00001 -0.00002 2.88673 R9 2.07307 0.00002 -0.00002 0.00006 0.00004 2.07311 R10 2.07235 -0.00001 -0.00007 0.00002 -0.00004 2.07231 R11 2.06734 0.00002 -0.00002 0.00008 0.00006 2.06740 R12 2.06731 0.00006 -0.00002 0.00015 0.00013 2.06744 R13 2.06797 0.00001 0.00000 0.00000 0.00000 2.06797 A1 1.94862 -0.00013 -0.00015 -0.00066 -0.00081 1.94781 A2 1.92805 0.00005 0.00007 0.00012 0.00020 1.92825 A3 1.94204 0.00004 0.00012 0.00048 0.00060 1.94264 A4 1.88150 0.00002 -0.00003 -0.00014 -0.00018 1.88132 A5 1.87795 0.00005 -0.00002 0.00022 0.00019 1.87815 A6 1.88303 -0.00002 0.00001 -0.00001 0.00000 1.88303 A7 1.97768 -0.00026 -0.00029 -0.00102 -0.00132 1.97636 A8 1.92164 -0.00065 -0.00059 0.00079 0.00020 1.92183 A9 1.89300 0.00081 0.00075 -0.00031 0.00043 1.89344 A10 1.90753 0.00007 -0.00016 0.00001 -0.00015 1.90738 A11 1.90527 0.00012 0.00034 0.00083 0.00116 1.90644 A12 1.85456 -0.00007 0.00000 -0.00024 -0.00024 1.85432 A13 1.97773 -0.00027 -0.00020 -0.00118 -0.00138 1.97635 A14 1.90761 0.00006 -0.00014 -0.00005 -0.00020 1.90741 A15 1.90547 0.00011 0.00034 0.00067 0.00101 1.90648 A16 1.92145 -0.00063 -0.00070 0.00104 0.00034 1.92179 A17 1.89291 0.00082 0.00066 -0.00018 0.00048 1.89339 A18 1.85450 -0.00006 0.00009 -0.00024 -0.00015 1.85435 A19 1.94198 0.00005 0.00005 0.00049 0.00054 1.94251 A20 1.94861 -0.00013 -0.00014 -0.00069 -0.00083 1.94779 A21 1.92803 0.00005 0.00008 0.00010 0.00017 1.92821 A22 1.87801 0.00004 0.00002 0.00020 0.00022 1.87822 A23 1.88307 -0.00003 0.00004 -0.00001 0.00003 1.88310 A24 1.88150 0.00001 -0.00005 -0.00008 -0.00012 1.88138 D1 -1.03314 0.00040 0.00243 0.00179 0.00422 -1.02892 D2 1.10908 -0.00018 0.00156 0.00166 0.00323 1.11231 D3 3.13156 -0.00016 0.00167 0.00163 0.00330 3.13486 D4 1.06038 0.00037 0.00234 0.00126 0.00360 1.06397 D5 -3.08059 -0.00021 0.00147 0.00113 0.00261 -3.07798 D6 -1.05810 -0.00019 0.00158 0.00110 0.00267 -1.05543 D7 -3.13168 0.00040 0.00248 0.00163 0.00411 -3.12756 D8 -0.98946 -0.00018 0.00161 0.00151 0.00312 -0.98633 D9 1.03303 -0.00016 0.00172 0.00147 0.00319 1.03622 D10 1.39626 -0.00189 0.00000 0.00000 0.00000 1.39626 D11 -0.75361 -0.00093 0.00116 -0.00048 0.00068 -0.75293 D12 -2.77529 -0.00095 0.00094 -0.00054 0.00041 -2.77488 D13 -0.75375 -0.00092 0.00110 -0.00032 0.00078 -0.75297 D14 -2.90362 0.00004 0.00226 -0.00080 0.00146 -2.90216 D15 1.35789 0.00002 0.00204 -0.00085 0.00119 1.35907 D16 -2.77535 -0.00095 0.00099 -0.00049 0.00051 -2.77485 D17 1.35797 0.00001 0.00215 -0.00097 0.00118 1.35915 D18 -0.66372 -0.00001 0.00194 -0.00103 0.00091 -0.66281 D19 -3.13140 0.00039 0.00251 0.00139 0.00390 -3.12750 D20 -1.03285 0.00039 0.00247 0.00151 0.00398 -1.02886 D21 1.06066 0.00036 0.00237 0.00103 0.00340 1.06406 D22 -0.98918 -0.00019 0.00165 0.00126 0.00291 -0.98626 D23 1.10938 -0.00019 0.00161 0.00138 0.00299 1.11237 D24 -3.08030 -0.00022 0.00151 0.00090 0.00241 -3.07789 D25 1.03308 -0.00015 0.00175 0.00144 0.00319 1.03627 D26 3.13163 -0.00015 0.00171 0.00156 0.00327 3.13490 D27 -1.05804 -0.00018 0.00161 0.00108 0.00269 -1.05536 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010140 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-1.111707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265861 -0.422567 -0.023579 2 6 0 0.188564 0.242510 1.274355 3 6 0 1.560671 -0.242519 1.754005 4 6 0 2.724770 0.422597 1.021865 5 1 0 3.687076 0.043546 1.378480 6 1 0 2.677437 0.243527 -0.056382 7 1 0 2.709498 1.505014 1.182111 8 1 0 1.618764 -1.332410 1.643273 9 1 0 1.661725 -0.037289 2.826498 10 1 0 0.212123 1.332408 1.151616 11 1 0 -0.558619 0.037272 2.050345 12 1 0 0.442885 -0.243434 -0.837536 13 1 0 -0.353671 -1.505010 0.111189 14 1 0 -1.240796 -0.043643 -0.344226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527568 0.000000 3 C 2.555081 1.532316 0.000000 4 C 3.278892 2.555098 1.527592 0.000000 5 H 4.220041 3.505712 2.178176 1.094023 0.000000 6 H 3.017906 2.822295 2.181951 1.094040 1.765841 7 H 3.744599 2.820910 2.168119 1.094322 1.769212 8 H 2.675448 2.159154 1.097041 2.165513 2.498256 9 H 3.462220 2.158156 1.096619 2.144356 2.491051 10 H 2.165523 1.097041 2.159132 2.675442 3.713211 11 H 2.144369 1.096615 2.158122 3.462209 4.298531 12 H 1.094046 2.181950 2.822327 3.017941 3.939271 13 H 1.094329 2.168133 2.820892 3.744570 4.509068 14 H 1.094028 2.178247 3.505758 4.220107 5.221038 6 7 8 9 10 6 H 0.000000 7 H 1.768119 0.000000 8 H 2.548175 3.074630 0.000000 9 H 3.069451 2.486069 1.754767 0.000000 10 H 2.953421 2.503519 3.053134 2.604352 0.000000 11 H 3.866897 3.686284 2.604368 2.353275 1.754746 12 H 2.416723 3.503366 2.953468 3.866938 2.548186 13 H 3.503295 4.426074 2.503513 3.686317 3.074663 14 H 3.939272 4.509198 3.713241 4.298623 2.498406 11 12 13 14 11 H 0.000000 12 H 3.069472 0.000000 13 H 2.486154 1.768094 0.000000 14 H 2.491160 1.765801 1.769177 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1638447 4.4869233 4.0154185 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1437293495 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.51D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000119 -0.000488 0.000388 Rot= 1.000000 0.000026 -0.000004 -0.000095 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6160688. 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) = -157.295658435 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2045694366D-01 E2= -0.6035599196D-01 alpha-beta T2 = 0.1356107337D+00 E2= -0.4077611125D+00 beta-beta T2 = 0.2045694366D-01 E2= -0.6035599196D-01 ANorm= 0.1084677197D+01 E2 = -0.5284730964D+00 EUMP2 = -0.15782413153135D+03 IDoAtm=11111111111111 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=6142990. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.21D-05 Max=4.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.15D-06 Max=6.18D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.11D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.29D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.73D-08 Max=3.17D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-09 Max=6.67D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.61D-10 Max=5.54D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-10 Max=7.03D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.45D-11 Max=1.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890061 0.001466307 -0.001087841 2 6 -0.001241336 -0.002641621 0.000962385 3 6 0.000384369 0.002647485 0.001514621 4 6 -0.000037565 -0.001482287 -0.001387710 5 1 0.000003294 0.000003540 -0.000005549 6 1 -0.000011434 -0.000001968 -0.000008501 7 1 0.000004339 0.000000136 -0.000002591 8 1 -0.000011984 -0.000001499 0.000011121 9 1 0.000013483 0.000009203 -0.000004881 10 1 0.000000847 0.000001440 0.000011770 11 1 -0.000013739 -0.000011825 -0.000014171 12 1 0.000016814 0.000003507 0.000005592 13 1 0.000000767 0.000003737 0.000001142 14 1 0.000002084 0.000003847 0.000004613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647485 RMS 0.000803980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858422 RMS 0.000397365 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 9 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-06 DEPred=-1.11D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.0363D+00 4.3795D-02 Trust test= 1.12D+00 RLast= 1.46D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00422 0.01509 0.03563 0.04269 Eigenvalues --- 0.04774 0.05453 0.05497 0.05517 0.05622 Eigenvalues --- 0.07481 0.08768 0.10934 0.12332 0.13430 Eigenvalues --- 0.15371 0.15996 0.16170 0.16319 0.16527 Eigenvalues --- 0.21306 0.23341 0.29908 0.31894 0.33565 Eigenvalues --- 0.33841 0.34050 0.34105 0.34257 0.34338 Eigenvalues --- 0.34621 0.34755 0.35255 0.35558 0.35764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.37641862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19479 -0.20893 0.01415 Iteration 1 RMS(Cart)= 0.00049206 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88668 0.00000 0.00003 0.00000 0.00003 2.88671 R2 2.06745 0.00001 0.00003 -0.00001 0.00002 2.06747 R3 2.06798 0.00000 0.00000 -0.00001 -0.00002 2.06797 R4 2.06741 0.00000 0.00002 -0.00003 -0.00001 2.06740 R5 2.89566 -0.00003 -0.00002 -0.00005 -0.00006 2.89559 R6 2.07311 0.00000 0.00000 -0.00001 -0.00001 2.07310 R7 2.07230 0.00000 0.00000 0.00001 0.00001 2.07231 R8 2.88673 0.00000 0.00000 0.00001 0.00001 2.88674 R9 2.07311 0.00000 0.00001 -0.00002 -0.00001 2.07309 R10 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R11 2.06740 0.00000 0.00002 -0.00002 0.00000 2.06740 R12 2.06744 0.00001 0.00003 0.00000 0.00003 2.06746 R13 2.06797 0.00000 0.00000 -0.00001 -0.00001 2.06796 A1 1.94781 -0.00002 -0.00013 0.00002 -0.00010 1.94770 A2 1.92825 0.00000 0.00002 -0.00006 -0.00004 1.92821 A3 1.94264 0.00000 0.00009 -0.00007 0.00002 1.94266 A4 1.88132 0.00001 -0.00003 0.00004 0.00001 1.88134 A5 1.87815 0.00001 0.00004 0.00002 0.00007 1.87821 A6 1.88303 0.00000 0.00000 0.00005 0.00005 1.88308 A7 1.97636 -0.00003 -0.00020 0.00000 -0.00020 1.97616 A8 1.92183 -0.00073 0.00015 0.00003 0.00018 1.92202 A9 1.89344 0.00074 -0.00006 -0.00011 -0.00018 1.89326 A10 1.90738 0.00003 0.00000 0.00003 0.00003 1.90741 A11 1.90644 0.00000 0.00016 -0.00002 0.00014 1.90658 A12 1.85432 -0.00001 -0.00005 0.00008 0.00003 1.85435 A13 1.97635 -0.00002 -0.00023 0.00006 -0.00017 1.97618 A14 1.90741 0.00003 -0.00001 0.00002 0.00001 1.90742 A15 1.90648 0.00000 0.00013 -0.00003 0.00010 1.90658 A16 1.92179 -0.00073 0.00020 0.00000 0.00020 1.92199 A17 1.89339 0.00075 -0.00003 -0.00011 -0.00015 1.89324 A18 1.85435 -0.00001 -0.00005 0.00006 0.00001 1.85436 A19 1.94251 0.00001 0.00009 0.00003 0.00012 1.94264 A20 1.94779 -0.00002 -0.00013 0.00005 -0.00009 1.94770 A21 1.92821 0.00001 0.00002 -0.00002 -0.00001 1.92820 A22 1.87822 0.00000 0.00004 -0.00003 0.00001 1.87823 A23 1.88310 -0.00001 0.00000 -0.00001 -0.00001 1.88309 A24 1.88138 0.00000 -0.00001 -0.00002 -0.00003 1.88135 D1 -1.02892 0.00035 0.00035 0.00039 0.00074 -1.02818 D2 1.11231 -0.00018 0.00033 0.00045 0.00078 1.11308 D3 3.13486 -0.00016 0.00032 0.00050 0.00081 3.13567 D4 1.06397 0.00034 0.00025 0.00042 0.00066 1.06464 D5 -3.07798 -0.00018 0.00022 0.00048 0.00070 -3.07728 D6 -1.05543 -0.00017 0.00021 0.00052 0.00074 -1.05469 D7 -3.12756 0.00035 0.00032 0.00039 0.00071 -3.12685 D8 -0.98633 -0.00018 0.00030 0.00045 0.00075 -0.98558 D9 1.03622 -0.00016 0.00029 0.00050 0.00079 1.03701 D10 1.39626 -0.00186 0.00000 0.00000 0.00000 1.39626 D11 -0.75293 -0.00092 -0.00009 -0.00006 -0.00015 -0.75308 D12 -2.77488 -0.00092 -0.00010 -0.00012 -0.00023 -2.77511 D13 -0.75297 -0.00092 -0.00006 -0.00006 -0.00012 -0.75309 D14 -2.90216 0.00002 -0.00015 -0.00012 -0.00027 -2.90243 D15 1.35907 0.00002 -0.00016 -0.00018 -0.00035 1.35873 D16 -2.77485 -0.00093 -0.00009 -0.00016 -0.00025 -2.77510 D17 1.35915 0.00001 -0.00019 -0.00021 -0.00040 1.35874 D18 -0.66281 0.00001 -0.00020 -0.00028 -0.00048 -0.66329 D19 -3.12750 0.00035 0.00027 0.00038 0.00066 -3.12684 D20 -1.02886 0.00035 0.00030 0.00039 0.00069 -1.02817 D21 1.06406 0.00034 0.00020 0.00039 0.00059 1.06465 D22 -0.98626 -0.00018 0.00025 0.00045 0.00070 -0.98556 D23 1.11237 -0.00018 0.00027 0.00046 0.00073 1.11311 D24 -3.07789 -0.00018 0.00018 0.00046 0.00063 -3.07726 D25 1.03627 -0.00016 0.00028 0.00046 0.00074 1.03701 D26 3.13490 -0.00016 0.00031 0.00047 0.00077 3.13568 D27 -1.05536 -0.00017 0.00021 0.00046 0.00067 -1.05468 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-3.352097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,12) 1.094 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R6 R(2,10) 1.097 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.6012 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.4804 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.305 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7919 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.61 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2369 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.113 -DE/DX = -0.0007 ! ! A9 A(1,2,11) 108.486 -DE/DX = 0.0007 ! ! A10 A(3,2,10) 109.2849 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2307 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2447 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2367 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2866 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2332 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1106 -DE/DX = -0.0007 ! ! A17 A(4,3,9) 108.4831 -DE/DX = 0.0007 ! ! A18 A(8,3,9) 106.2461 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2979 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5999 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.478 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6143 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8935 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7951 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -58.953 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) 63.7305 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 179.6142 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) 60.9612 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) -176.3553 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -60.4716 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) -179.1962 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -56.5127 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) 59.371 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 79.9998 -DE/DX = -0.0019 ! ! D11 D(1,2,3,8) -43.1398 -DE/DX = -0.0009 ! ! D12 D(1,2,3,9) -158.9891 -DE/DX = -0.0009 ! ! D13 D(10,2,3,4) -43.1418 -DE/DX = -0.0009 ! ! D14 D(10,2,3,8) -166.2814 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 77.8692 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -158.9871 -DE/DX = -0.0009 ! ! D17 D(11,2,3,8) 77.8733 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -37.976 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1924 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.9495 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.9663 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -56.5086 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 63.7343 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.35 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.3739 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.6168 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.4675 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02594727 RMS(Int)= 0.01770003 Iteration 2 RMS(Cart)= 0.00037467 RMS(Int)= 0.01769820 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.01769820 Iteration 1 RMS(Cart)= 0.01701012 RMS(Int)= 0.01164940 Iteration 2 RMS(Cart)= 0.01116808 RMS(Int)= 0.01289391 Iteration 3 RMS(Cart)= 0.00733970 RMS(Int)= 0.01482157 Iteration 4 RMS(Cart)= 0.00482747 RMS(Int)= 0.01641036 Iteration 5 RMS(Cart)= 0.00317694 RMS(Int)= 0.01755684 Iteration 6 RMS(Cart)= 0.00209158 RMS(Int)= 0.01834696 Iteration 7 RMS(Cart)= 0.00137739 RMS(Int)= 0.01888062 Iteration 8 RMS(Cart)= 0.00090724 RMS(Int)= 0.01923740 Iteration 9 RMS(Cart)= 0.00059764 RMS(Int)= 0.01947460 Iteration 10 RMS(Cart)= 0.00039373 RMS(Int)= 0.01963177 Iteration 11 RMS(Cart)= 0.00025940 RMS(Int)= 0.01973570 Iteration 12 RMS(Cart)= 0.00017091 RMS(Int)= 0.01980434 Iteration 13 RMS(Cart)= 0.00011261 RMS(Int)= 0.01984964 Iteration 14 RMS(Cart)= 0.00007420 RMS(Int)= 0.01987951 Iteration 15 RMS(Cart)= 0.00004889 RMS(Int)= 0.01989921 Iteration 16 RMS(Cart)= 0.00003221 RMS(Int)= 0.01991220 Iteration 17 RMS(Cart)= 0.00002122 RMS(Int)= 0.01992075 Iteration 18 RMS(Cart)= 0.00001398 RMS(Int)= 0.01992639 Iteration 19 RMS(Cart)= 0.00000921 RMS(Int)= 0.01993011 Iteration 20 RMS(Cart)= 0.00000607 RMS(Int)= 0.01993256 Iteration 21 RMS(Cart)= 0.00000400 RMS(Int)= 0.01993417 Iteration 22 RMS(Cart)= 0.00000264 RMS(Int)= 0.01993524 Iteration 23 RMS(Cart)= 0.00000174 RMS(Int)= 0.01993594 Iteration 24 RMS(Cart)= 0.00000114 RMS(Int)= 0.01993640 Iteration 25 RMS(Cart)= 0.00000075 RMS(Int)= 0.01993670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314043 -0.455565 -0.013035 2 6 0 0.215042 0.267139 1.224863 3 6 0 1.570793 -0.267154 1.698781 4 6 0 2.755892 0.455584 1.060142 5 1 0 3.707433 0.063474 1.431288 6 1 0 2.754902 0.346576 -0.028760 7 1 0 2.720887 1.525288 1.289285 8 1 0 1.590413 -1.357099 1.575224 9 1 0 1.680562 -0.076440 2.773109 10 1 0 0.276666 1.357091 1.116047 11 1 0 -0.540130 0.076389 1.996830 12 1 0 0.365130 -0.346507 -0.864168 13 1 0 -0.429386 -1.525285 0.187961 14 1 0 -1.289592 -0.063492 -0.315552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527947 0.000000 3 C 2.553120 1.532361 0.000000 4 C 3.377337 2.553148 1.527962 0.000000 5 H 4.304387 3.504410 2.178554 1.094043 0.000000 6 H 3.172081 2.833508 2.182470 1.094345 1.766126 7 H 3.851054 2.804701 2.168698 1.094531 1.769276 8 H 2.638614 2.156977 1.097101 2.215732 2.553530 9 H 3.447432 2.159366 1.096632 2.091324 2.434802 10 H 2.215736 1.097102 2.156969 2.638637 3.680079 11 H 2.091327 1.096632 2.159363 3.447453 4.285066 12 H 1.094347 2.182461 2.833483 3.172076 4.075315 13 H 1.094534 2.168694 2.804671 3.851043 4.602530 14 H 1.094044 2.178558 3.504400 4.304407 5.295076 6 7 8 9 10 6 H 0.000000 7 H 1.768547 0.000000 8 H 2.613676 3.109322 0.000000 9 H 3.030448 2.418582 1.755888 0.000000 10 H 2.910906 2.456118 3.050181 2.602266 0.000000 11 H 3.877273 3.637878 2.602278 2.357422 1.755885 12 H 2.624744 3.700077 2.910884 3.877252 2.613680 13 H 3.700070 4.521407 2.456089 3.637859 3.109331 14 H 4.075333 4.602572 3.680066 4.285068 2.553565 11 12 13 14 11 H 0.000000 12 H 3.030453 0.000000 13 H 2.418600 1.768544 0.000000 14 H 2.434824 1.766121 1.769271 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9668192 4.2858650 3.9579037 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8222177521 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.005436 -0.004888 -0.015534 Rot= 1.000000 0.000321 0.000000 -0.000921 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160618. 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) = -157.292725767 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2044872632D-01 E2= -0.6033558409D-01 alpha-beta T2 = 0.1356988844D+00 E2= -0.4078519268D+00 beta-beta T2 = 0.2044872632D-01 E2= -0.6033558409D-01 ANorm= 0.1084710255D+01 E2 = -0.5285230949D+00 EUMP2 = -0.15782124886204D+03 IDoAtm=11111111111111 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=6142678. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.26D-05 Max=4.25D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.64D-06 Max=6.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.17D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.67D-07 Max=2.67D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.68D-08 Max=3.87D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.76D-09 Max=6.82D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.35D-10 Max=7.73D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.48D-10 Max=8.05D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-11 Max=1.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004606841 0.007226137 -0.006907481 2 6 -0.006594505 -0.010832707 0.007258928 3 6 0.000644380 0.010835235 0.009785542 4 6 0.000690023 -0.007229848 -0.008268933 5 1 0.000080176 -0.000023513 -0.000104103 6 1 0.000674496 0.000632196 -0.000747441 7 1 -0.000943825 -0.000897181 0.000498921 8 1 0.004729921 0.001613716 -0.002796814 9 1 -0.004558707 -0.003281798 0.002094227 10 1 -0.001958330 -0.001614257 -0.005136368 11 1 0.002260735 0.003280862 0.004477382 12 1 -0.000062001 -0.000631929 -0.001003342 13 1 0.000427936 0.000898744 0.000979351 14 1 0.000002861 0.000024343 -0.000129868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010835235 RMS 0.004401329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009354956 RMS 0.002558660 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00422 0.01506 0.03498 0.04300 Eigenvalues --- 0.04813 0.05452 0.05498 0.05518 0.05622 Eigenvalues --- 0.07475 0.08732 0.10969 0.12338 0.13442 Eigenvalues --- 0.15382 0.15996 0.16175 0.16316 0.16526 Eigenvalues --- 0.21255 0.23371 0.29914 0.31902 0.33562 Eigenvalues --- 0.33845 0.34050 0.34103 0.34258 0.34338 Eigenvalues --- 0.34621 0.34744 0.35256 0.35560 0.35766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82663543D-03 EMin= 2.38949303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03875008 RMS(Int)= 0.00121642 Iteration 2 RMS(Cart)= 0.00123960 RMS(Int)= 0.00035292 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00035292 Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00001758 Iteration 4 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001946 Iteration 5 RMS(Cart)= 0.00000381 RMS(Int)= 0.00002082 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002175 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002238 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002280 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88740 0.00044 0.00000 0.00063 0.00063 2.88804 R2 2.06802 0.00068 0.00000 0.00084 0.00084 2.06885 R3 2.06837 -0.00074 0.00000 -0.00122 -0.00122 2.06715 R4 2.06744 0.00004 0.00000 0.00016 0.00016 2.06761 R5 2.89574 0.00073 0.00000 0.00347 0.00347 2.89922 R6 2.07322 -0.00120 0.00000 -0.00117 -0.00117 2.07205 R7 2.07233 0.00102 0.00000 0.00045 0.00045 2.07279 R8 2.88743 0.00044 0.00000 0.00008 0.00008 2.88751 R9 2.07322 -0.00120 0.00000 -0.00094 -0.00094 2.07229 R10 2.07233 0.00102 0.00000 0.00061 0.00061 2.07295 R11 2.06744 0.00004 0.00000 0.00018 0.00018 2.06763 R12 2.06801 0.00068 0.00000 0.00089 0.00089 2.06890 R13 2.06836 -0.00074 0.00000 -0.00116 -0.00116 2.06720 A1 1.94773 0.00171 0.00000 -0.00163 -0.00163 1.94610 A2 1.92835 -0.00206 0.00000 -0.00294 -0.00294 1.92540 A3 1.94259 0.00020 0.00000 0.00197 0.00197 1.94455 A4 1.88139 0.00009 0.00000 0.00019 0.00018 1.88157 A5 1.87825 -0.00057 0.00000 0.00147 0.00147 1.87971 A6 1.88290 0.00064 0.00000 0.00109 0.00109 1.88399 A7 1.97361 -0.00022 0.00000 -0.00087 -0.00152 1.97209 A8 1.99216 -0.00670 0.00000 -0.05777 -0.05750 1.93465 A9 1.82305 0.00675 0.00000 0.05535 0.05551 1.87856 A10 1.90433 0.00347 0.00000 0.00993 0.00905 1.91338 A11 1.90805 -0.00273 0.00000 -0.00047 -0.00114 1.90692 A12 1.85595 -0.00051 0.00000 -0.00282 -0.00195 1.85400 A13 1.97363 -0.00022 0.00000 -0.00070 -0.00135 1.97228 A14 1.90434 0.00347 0.00000 0.00994 0.00910 1.91344 A15 1.90806 -0.00273 0.00000 -0.00078 -0.00146 1.90660 A16 1.99213 -0.00670 0.00000 -0.05689 -0.05661 1.93552 A17 1.82303 0.00676 0.00000 0.05609 0.05623 1.87926 A18 1.85596 -0.00052 0.00000 -0.00445 -0.00359 1.85237 A19 1.94256 0.00020 0.00000 0.00315 0.00315 1.94572 A20 1.94773 0.00171 0.00000 -0.00174 -0.00174 1.94599 A21 1.92834 -0.00205 0.00000 -0.00297 -0.00297 1.92537 A22 1.87826 -0.00057 0.00000 0.00087 0.00087 1.87913 A23 1.88291 0.00064 0.00000 0.00056 0.00056 1.88347 A24 1.88140 0.00009 0.00000 0.00020 0.00019 1.88159 D1 -1.06010 0.00093 0.00000 0.03800 0.03789 -1.02221 D2 1.13060 -0.00010 0.00000 0.00227 0.00282 1.13342 D3 -3.13301 0.00011 0.00000 0.00429 0.00385 -3.12916 D4 1.03289 0.00079 0.00000 0.03519 0.03508 1.06798 D5 -3.05959 -0.00024 0.00000 -0.00054 0.00001 -3.05958 D6 -1.04001 -0.00003 0.00000 0.00148 0.00104 -1.03897 D7 3.12441 0.00036 0.00000 0.03590 0.03579 -3.12299 D8 -0.96808 -0.00067 0.00000 0.00017 0.00071 -0.96737 D9 1.05150 -0.00046 0.00000 0.00218 0.00175 1.05325 D10 1.57079 -0.00935 0.00000 0.00000 0.00000 1.57079 D11 -0.66638 -0.00307 0.00000 0.06842 0.06854 -0.59784 D12 -2.68944 -0.00287 0.00000 0.06863 0.06857 -2.62087 D13 -0.66639 -0.00307 0.00000 0.06973 0.06986 -0.59653 D14 -2.90357 0.00322 0.00000 0.13815 0.13840 -2.76517 D15 1.35657 0.00342 0.00000 0.13836 0.13842 1.49499 D16 -2.68943 -0.00287 0.00000 0.06782 0.06777 -2.62166 D17 1.35658 0.00342 0.00000 0.13624 0.13630 1.49289 D18 -0.66647 0.00362 0.00000 0.13645 0.13633 -0.53014 D19 3.12441 0.00036 0.00000 0.03541 0.03532 -3.12346 D20 -1.06009 0.00093 0.00000 0.03750 0.03740 -1.02269 D21 1.03291 0.00079 0.00000 0.03461 0.03452 1.06742 D22 -0.96806 -0.00068 0.00000 0.00057 0.00111 -0.96695 D23 1.13062 -0.00010 0.00000 0.00266 0.00319 1.13381 D24 -3.05957 -0.00024 0.00000 -0.00023 0.00031 -3.05926 D25 1.05151 -0.00046 0.00000 0.00152 0.00108 1.05259 D26 -3.13300 0.00011 0.00000 0.00361 0.00316 -3.12984 D27 -1.04000 -0.00003 0.00000 0.00072 0.00028 -1.03972 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.125922 0.001800 NO RMS Displacement 0.038819 0.001200 NO Predicted change in Energy=-1.573631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313507 -0.464241 -0.005893 2 6 0 0.210647 0.264119 1.231201 3 6 0 1.570440 -0.264050 1.706352 4 6 0 2.750968 0.464265 1.065489 5 1 0 3.706889 0.056272 1.407394 6 1 0 2.726988 0.384289 -0.026138 7 1 0 2.727059 1.527007 1.323668 8 1 0 1.630788 -1.343583 1.523287 9 1 0 1.649072 -0.134252 2.792761 10 1 0 0.277788 1.343342 1.049412 11 1 0 -0.527941 0.133475 2.031543 12 1 0 0.385432 -0.384481 -0.844754 13 1 0 -0.455978 -1.526918 0.210917 14 1 0 -1.274079 -0.055243 -0.333223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528282 0.000000 3 C 2.553648 1.534199 0.000000 4 C 3.376534 2.553575 1.528003 0.000000 5 H 4.293238 3.506843 2.180916 1.094140 0.000000 6 H 3.156742 2.815548 2.181621 1.094816 1.767150 7 H 3.870122 2.817049 2.166125 1.093915 1.769220 8 H 2.625246 2.164906 1.096606 2.175475 2.506634 9 H 3.434104 2.160147 1.096957 2.134447 2.488001 10 H 2.175007 1.096484 2.164770 2.624814 3.680140 11 H 2.134102 1.096872 2.160319 3.434228 4.281274 12 H 1.094790 2.181930 2.815474 3.156763 4.037141 13 H 1.093886 2.166375 2.817363 3.870349 4.611671 14 H 1.094131 2.180327 3.506388 4.292701 5.277521 6 7 8 9 10 6 H 0.000000 7 H 1.768554 0.000000 8 H 2.566693 3.079276 0.000000 9 H 3.062185 2.465780 1.753391 0.000000 10 H 2.841684 2.471412 3.045444 2.665139 0.000000 11 H 3.858954 3.610823 2.664608 2.321748 1.754297 12 H 2.596925 3.720088 2.842254 3.858875 2.566091 13 H 3.720239 4.549329 2.471946 3.610633 3.078941 14 H 4.036834 4.610630 3.680313 4.280517 2.505197 11 12 13 14 11 H 0.000000 12 H 3.061963 0.000000 13 H 2.465109 1.768495 0.000000 14 H 2.486856 1.767495 1.769521 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9224093 4.2908304 3.9619843 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8187773388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.002536 -0.005929 0.007343 Rot= 0.999999 0.000388 -0.000001 -0.001126 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160618. 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) = -157.294527017 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043727740D-01 E2= -0.6030656103D-01 alpha-beta T2 = 0.1356512818D+00 E2= -0.4077565456D+00 beta-beta T2 = 0.2043727740D-01 E2= -0.6030656103D-01 ANorm= 0.1084677757D+01 E2 = -0.5283696677D+00 EUMP2 = -0.15782289668447D+03 IDoAtm=11111111111111 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=6142716. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=1.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.23D-05 Max=4.19D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.38D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.43D-07 Max=2.98D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.18D-08 Max=3.36D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.36D-09 Max=7.68D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.62D-10 Max=5.94D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.41D-10 Max=8.09D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.29D-11 Max=1.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943279 0.002975767 -0.002235512 2 6 -0.003408541 -0.005498698 0.002294074 3 6 0.001112586 0.005242591 0.004238920 4 6 -0.000005924 -0.002871297 -0.003070491 5 1 -0.000052023 -0.000067304 -0.000040508 6 1 -0.000058666 0.000095192 0.000022173 7 1 -0.000016443 0.000030294 -0.000003108 8 1 0.000510352 0.000315425 -0.000720167 9 1 -0.000395560 -0.000671330 0.000002179 10 1 -0.000013428 -0.000231980 -0.000758766 11 1 0.000323400 0.000794349 0.000315009 12 1 0.000015500 -0.000067792 0.000034977 13 1 -0.000017107 -0.000038043 0.000008224 14 1 0.000062575 -0.000007175 -0.000087003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498698 RMS 0.001773494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816344 RMS 0.000838721 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-03 DEPred=-1.57D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.0363D+00 1.0182D+00 Trust test= 1.05D+00 RLast= 3.39D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00422 0.01408 0.03571 0.04273 Eigenvalues --- 0.04784 0.05470 0.05492 0.05511 0.05640 Eigenvalues --- 0.07471 0.08737 0.10943 0.12312 0.13443 Eigenvalues --- 0.15348 0.15998 0.16165 0.16391 0.16522 Eigenvalues --- 0.21270 0.23310 0.29919 0.31885 0.33562 Eigenvalues --- 0.33842 0.34050 0.34104 0.34257 0.34339 Eigenvalues --- 0.34620 0.34753 0.35261 0.35564 0.35811 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85946780D-05 EMin= 2.39098479D-03 Quartic linear search produced a step of 0.20804. Iteration 1 RMS(Cart)= 0.01700107 RMS(Int)= 0.00020622 Iteration 2 RMS(Cart)= 0.00019973 RMS(Int)= 0.00009749 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009749 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000373 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88804 -0.00021 0.00013 -0.00103 -0.00090 2.88714 R2 2.06885 -0.00002 0.00017 -0.00044 -0.00027 2.06859 R3 2.06715 0.00004 -0.00025 0.00051 0.00026 2.06740 R4 2.06761 -0.00003 0.00003 -0.00023 -0.00019 2.06742 R5 2.89922 0.00039 0.00072 0.00131 0.00203 2.90125 R6 2.07205 -0.00010 -0.00024 0.00061 0.00037 2.07242 R7 2.07279 -0.00008 0.00009 -0.00103 -0.00093 2.07186 R8 2.88751 -0.00015 0.00002 -0.00048 -0.00047 2.88704 R9 2.07229 -0.00016 -0.00019 0.00034 0.00015 2.07243 R10 2.07295 -0.00011 0.00013 -0.00120 -0.00108 2.07187 R11 2.06763 -0.00003 0.00004 -0.00022 -0.00019 2.06744 R12 2.06890 -0.00003 0.00019 -0.00047 -0.00029 2.06862 R13 2.06720 0.00003 -0.00024 0.00048 0.00023 2.06743 A1 1.94610 -0.00002 -0.00034 -0.00275 -0.00308 1.94302 A2 1.92540 -0.00001 -0.00061 0.00287 0.00226 1.92766 A3 1.94455 0.00011 0.00041 0.00078 0.00119 1.94574 A4 1.88157 -0.00002 0.00004 -0.00056 -0.00052 1.88105 A5 1.87971 -0.00004 0.00031 -0.00033 -0.00002 1.87969 A6 1.88399 -0.00002 0.00023 -0.00006 0.00016 1.88415 A7 1.97209 -0.00015 -0.00032 -0.00178 -0.00231 1.96978 A8 1.93465 -0.00176 -0.01196 -0.00009 -0.01203 1.92263 A9 1.87856 0.00188 0.01155 0.00106 0.01264 1.89120 A10 1.91338 0.00026 0.00188 -0.00461 -0.00299 1.91039 A11 1.90692 -0.00007 -0.00024 0.00619 0.00578 1.91270 A12 1.85400 -0.00010 -0.00041 -0.00040 -0.00057 1.85343 A13 1.97228 -0.00014 -0.00028 -0.00185 -0.00233 1.96994 A14 1.91344 0.00026 0.00189 -0.00468 -0.00304 1.91040 A15 1.90660 -0.00004 -0.00030 0.00659 0.00611 1.91271 A16 1.93552 -0.00181 -0.01178 -0.00105 -0.01280 1.92272 A17 1.87926 0.00182 0.01170 0.00019 0.01192 1.89119 A18 1.85237 -0.00003 -0.00075 0.00127 0.00076 1.85314 A19 1.94572 -0.00005 0.00066 -0.00033 0.00033 1.94604 A20 1.94599 0.00000 -0.00036 -0.00253 -0.00289 1.94309 A21 1.92537 0.00000 -0.00062 0.00302 0.00241 1.92777 A22 1.87913 0.00003 0.00018 0.00017 0.00035 1.87949 A23 1.88347 0.00005 0.00012 0.00038 0.00050 1.88397 A24 1.88159 -0.00003 0.00004 -0.00071 -0.00067 1.88092 D1 -1.02221 0.00079 0.00788 0.01631 0.02417 -0.99804 D2 1.13342 -0.00032 0.00059 0.00887 0.00960 1.14302 D3 -3.12916 -0.00031 0.00080 0.00895 0.00963 -3.11952 D4 1.06798 0.00074 0.00730 0.01574 0.02300 1.09098 D5 -3.05958 -0.00037 0.00000 0.00829 0.00844 -3.05115 D6 -1.03897 -0.00035 0.00022 0.00837 0.00847 -1.03050 D7 -3.12299 0.00078 0.00745 0.01808 0.02549 -3.09750 D8 -0.96737 -0.00033 0.00015 0.01063 0.01092 -0.95644 D9 1.05325 -0.00032 0.00036 0.01071 0.01096 1.06420 D10 1.57079 -0.00382 0.00000 0.00000 0.00000 1.57079 D11 -0.59784 -0.00155 0.01426 0.00624 0.02052 -0.57733 D12 -2.62087 -0.00164 0.01426 0.00360 0.01785 -2.60302 D13 -0.59653 -0.00161 0.01453 0.00489 0.01944 -0.57709 D14 -2.76517 0.00065 0.02879 0.01113 0.03996 -2.72521 D15 1.49499 0.00057 0.02880 0.00849 0.03730 1.53229 D16 -2.62166 -0.00159 0.01410 0.00446 0.01855 -2.60311 D17 1.49289 0.00067 0.02836 0.01070 0.03907 1.53195 D18 -0.53014 0.00059 0.02836 0.00806 0.03640 -0.49374 D19 -3.12346 0.00079 0.00735 0.01849 0.02580 -3.09765 D20 -1.02269 0.00080 0.00778 0.01674 0.02449 -0.99820 D21 1.06742 0.00076 0.00718 0.01621 0.02336 1.09078 D22 -0.96695 -0.00035 0.00023 0.01018 0.01055 -0.95640 D23 1.13381 -0.00034 0.00066 0.00843 0.00924 1.14305 D24 -3.05926 -0.00038 0.00006 0.00789 0.00810 -3.05115 D25 1.05259 -0.00031 0.00022 0.01125 0.01136 1.06394 D26 -3.12984 -0.00030 0.00066 0.00950 0.01005 -3.11979 D27 -1.03972 -0.00034 0.00006 0.00897 0.00891 -1.03081 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.044713 0.001800 NO RMS Displacement 0.017041 0.001200 NO Predicted change in Energy=-6.806920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311107 -0.469711 -0.002063 2 6 0 0.208352 0.262598 1.234093 3 6 0 1.570220 -0.262588 1.710077 4 6 0 2.746731 0.469694 1.066941 5 1 0 3.704453 0.049034 1.387473 6 1 0 2.705219 0.407950 -0.025192 7 1 0 2.734631 1.528474 1.342188 8 1 0 1.638067 -1.338249 1.507428 9 1 0 1.647303 -0.151269 2.798070 10 1 0 0.281545 1.338235 1.033218 11 1 0 -0.529727 0.151043 2.037113 12 1 0 0.401913 -0.407910 -0.830336 13 1 0 -0.473138 -1.528450 0.220876 14 1 0 -1.259894 -0.048852 -0.347871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527807 0.000000 3 C 2.552197 1.535274 0.000000 4 C 3.372777 2.552292 1.527756 0.000000 5 H 4.280727 3.505974 2.180856 1.094042 0.000000 6 H 3.141505 2.800227 2.179221 1.094664 1.767176 7 H 3.882818 2.827757 2.167740 1.094039 1.769562 8 H 2.613848 2.163679 1.096684 2.166062 2.491765 9 H 3.431839 2.165154 1.096387 2.142696 2.502353 10 H 2.166036 1.096678 2.163667 2.613932 3.674756 11 H 2.142747 1.096379 2.165137 3.431901 4.284941 12 H 1.094648 2.179200 2.799956 3.141340 4.004277 13 H 1.094022 2.167693 2.827621 3.882778 4.615373 14 H 1.094029 2.180678 3.505763 4.280610 5.259823 6 7 8 9 10 6 H 0.000000 7 H 1.768097 0.000000 8 H 2.556746 3.073737 0.000000 9 H 3.066386 2.474553 1.753500 0.000000 10 H 2.803544 2.479775 3.037860 2.683025 0.000000 11 H 3.844994 3.610577 2.682888 2.325921 1.753680 12 H 2.572762 3.729747 2.803346 3.844761 2.556628 13 H 3.729900 4.570767 2.479633 3.610378 3.073651 14 H 4.004362 4.615245 3.674623 4.284767 2.491476 11 12 13 14 11 H 0.000000 12 H 3.066373 0.000000 13 H 2.474392 1.768155 0.000000 14 H 2.502249 1.767285 1.769651 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9029385 4.2982846 3.9691400 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8599309152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.46D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001194 -0.003935 0.003294 Rot= 1.000000 0.000261 0.000003 -0.000733 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160618. 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) = -157.294584677 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043837974D-01 E2= -0.6031117730D-01 alpha-beta T2 = 0.1356450409D+00 E2= -0.4077584379D+00 beta-beta T2 = 0.2043837974D-01 E2= -0.6031117730D-01 ANorm= 0.1084675896D+01 E2 = -0.5283807925D+00 EUMP2 = -0.15782296546955D+03 IDoAtm=11111111111111 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=6142758. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.34D-06 Max=6.33D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-07 Max=3.14D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.05D-08 Max=3.02D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.17D-09 Max=7.62D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.34D-10 Max=5.63D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-10 Max=7.67D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-11 Max=1.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325708 0.001909509 -0.001548359 2 6 -0.001852718 -0.003370340 0.001362558 3 6 0.000606047 0.003334484 0.002288408 4 6 -0.000034173 -0.001864963 -0.002088770 5 1 0.000020454 -0.000008516 0.000022946 6 1 -0.000030237 -0.000016580 -0.000025970 7 1 -0.000001028 0.000013875 -0.000018176 8 1 -0.000027338 -0.000000980 0.000017671 9 1 0.000011293 -0.000039356 0.000007415 10 1 -0.000002576 0.000005512 0.000050856 11 1 -0.000015445 0.000058784 -0.000003188 12 1 0.000032512 0.000013812 -0.000013879 13 1 0.000003943 -0.000023190 -0.000027720 14 1 -0.000036442 -0.000012052 -0.000023794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370340 RMS 0.001080475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002591837 RMS 0.000554290 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 10 out of 19 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= -6.88D-05 DEPred=-6.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.0363D+00 3.3894D-01 Trust test= 1.01D+00 RLast= 1.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00422 0.01366 0.03592 0.04268 Eigenvalues --- 0.04779 0.05466 0.05498 0.05513 0.05632 Eigenvalues --- 0.07461 0.08727 0.10966 0.12291 0.13447 Eigenvalues --- 0.15326 0.15997 0.16177 0.16445 0.16534 Eigenvalues --- 0.21251 0.23266 0.29906 0.31863 0.33560 Eigenvalues --- 0.33842 0.34050 0.34104 0.34257 0.34339 Eigenvalues --- 0.34625 0.34758 0.35266 0.35564 0.35811 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.41489033D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99613 0.00387 Iteration 1 RMS(Cart)= 0.00130260 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88714 -0.00005 0.00000 -0.00015 -0.00015 2.88699 R2 2.06859 0.00003 0.00000 0.00010 0.00010 2.06868 R3 2.06740 0.00002 0.00000 0.00005 0.00005 2.06745 R4 2.06742 0.00003 0.00000 0.00009 0.00009 2.06750 R5 2.90125 0.00006 -0.00001 0.00022 0.00021 2.90146 R6 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07241 R7 2.07186 0.00000 0.00000 0.00001 0.00002 2.07187 R8 2.88704 -0.00005 0.00000 -0.00018 -0.00018 2.88686 R9 2.07243 0.00000 0.00000 -0.00001 -0.00001 2.07242 R10 2.07187 0.00000 0.00000 0.00001 0.00001 2.07189 R11 2.06744 0.00003 0.00000 0.00008 0.00008 2.06752 R12 2.06862 0.00003 0.00000 0.00008 0.00008 2.06870 R13 2.06743 0.00001 0.00000 0.00003 0.00002 2.06746 A1 1.94302 -0.00004 0.00001 -0.00037 -0.00035 1.94266 A2 1.92766 0.00004 -0.00001 0.00026 0.00025 1.92792 A3 1.94574 0.00004 0.00000 0.00033 0.00032 1.94607 A4 1.88105 -0.00001 0.00000 -0.00014 -0.00014 1.88091 A5 1.87969 0.00000 0.00000 -0.00002 -0.00002 1.87967 A6 1.88415 -0.00003 0.00000 -0.00008 -0.00008 1.88407 A7 1.96978 -0.00005 0.00001 -0.00021 -0.00021 1.96958 A8 1.92263 -0.00100 0.00005 0.00018 0.00022 1.92285 A9 1.89120 0.00106 -0.00005 0.00032 0.00027 1.89147 A10 1.91039 0.00004 0.00001 -0.00010 -0.00008 1.91030 A11 1.91270 0.00000 -0.00002 0.00028 0.00025 1.91295 A12 1.85343 -0.00004 0.00000 -0.00048 -0.00047 1.85295 A13 1.96994 -0.00007 0.00001 -0.00042 -0.00041 1.96953 A14 1.91040 0.00005 0.00001 -0.00016 -0.00015 1.91025 A15 1.91271 0.00001 -0.00002 0.00022 0.00019 1.91290 A16 1.92272 -0.00100 0.00005 0.00018 0.00023 1.92295 A17 1.89119 0.00107 -0.00005 0.00044 0.00039 1.89157 A18 1.85314 -0.00004 0.00000 -0.00024 -0.00024 1.85290 A19 1.94604 0.00000 0.00000 0.00012 0.00012 1.94616 A20 1.94309 -0.00005 0.00001 -0.00040 -0.00039 1.94270 A21 1.92777 0.00003 -0.00001 0.00015 0.00014 1.92792 A22 1.87949 0.00003 0.00000 0.00013 0.00013 1.87962 A23 1.88397 0.00000 0.00000 0.00005 0.00005 1.88402 A24 1.88092 0.00001 0.00000 -0.00005 -0.00005 1.88087 D1 -0.99804 0.00048 -0.00009 -0.00214 -0.00223 -1.00028 D2 1.14302 -0.00025 -0.00004 -0.00228 -0.00232 1.14069 D3 -3.11952 -0.00024 -0.00004 -0.00257 -0.00261 -3.12213 D4 1.09098 0.00046 -0.00009 -0.00238 -0.00246 1.08851 D5 -3.05115 -0.00026 -0.00003 -0.00252 -0.00255 -3.05370 D6 -1.03050 -0.00025 -0.00003 -0.00281 -0.00284 -1.03335 D7 -3.09750 0.00048 -0.00010 -0.00208 -0.00218 -3.09968 D8 -0.95644 -0.00024 -0.00004 -0.00223 -0.00227 -0.95871 D9 1.06420 -0.00024 -0.00004 -0.00252 -0.00256 1.06164 D10 1.57079 -0.00259 0.00000 0.00000 0.00000 1.57079 D11 -0.57733 -0.00129 -0.00008 0.00017 0.00009 -0.57723 D12 -2.60302 -0.00127 -0.00007 0.00043 0.00036 -2.60266 D13 -0.57709 -0.00130 -0.00008 -0.00001 -0.00008 -0.57717 D14 -2.72521 0.00001 -0.00015 0.00016 0.00001 -2.72520 D15 1.53229 0.00002 -0.00014 0.00042 0.00027 1.53256 D16 -2.60311 -0.00127 -0.00007 0.00046 0.00039 -2.60272 D17 1.53195 0.00004 -0.00015 0.00063 0.00048 1.53244 D18 -0.49374 0.00005 -0.00014 0.00089 0.00075 -0.49299 D19 -3.09765 0.00048 -0.00010 -0.00199 -0.00209 -3.09974 D20 -0.99820 0.00048 -0.00009 -0.00201 -0.00211 -1.00031 D21 1.09078 0.00047 -0.00009 -0.00224 -0.00233 1.08845 D22 -0.95640 -0.00025 -0.00004 -0.00236 -0.00240 -0.95880 D23 1.14305 -0.00025 -0.00004 -0.00238 -0.00242 1.14064 D24 -3.05115 -0.00026 -0.00003 -0.00261 -0.00264 -3.05379 D25 1.06394 -0.00023 -0.00004 -0.00229 -0.00234 1.06160 D26 -3.11979 -0.00023 -0.00004 -0.00232 -0.00236 -3.12215 D27 -1.03081 -0.00024 -0.00003 -0.00254 -0.00258 -1.03339 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004392 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-2.700897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310949 -0.469326 -0.001958 2 6 0 0.208444 0.262852 1.234204 3 6 0 1.570209 -0.262890 1.710233 4 6 0 2.746531 0.469333 1.066910 5 1 0 3.704455 0.050031 1.388760 6 1 0 2.705557 0.405626 -0.025175 7 1 0 2.733335 1.528610 1.340237 8 1 0 1.637568 -1.338532 1.507360 9 1 0 1.647342 -0.152096 2.798285 10 1 0 0.282093 1.338486 1.033518 11 1 0 -0.529811 0.151978 2.037169 12 1 0 0.401503 -0.405586 -0.830644 13 1 0 -0.470980 -1.528597 0.220025 14 1 0 -1.260729 -0.049890 -0.346910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527728 0.000000 3 C 2.552052 1.535387 0.000000 4 C 3.372202 2.551962 1.527662 0.000000 5 H 4.281039 3.505891 2.180888 1.094084 0.000000 6 H 3.140921 2.800356 2.178893 1.094709 1.767331 7 H 3.880837 2.826386 2.167772 1.094052 1.769640 8 H 2.613480 2.163664 1.096677 2.166143 2.492829 9 H 3.431748 2.165400 1.096394 2.142907 2.501866 10 H 2.166124 1.096671 2.163699 2.613427 3.674082 11 H 2.142886 1.096388 2.165430 3.431696 4.284838 12 H 1.094701 2.178917 2.800409 3.140916 4.005351 13 H 1.094048 2.167825 2.826515 3.880891 4.614354 14 H 1.094076 2.180872 3.505912 4.280960 5.260760 6 7 8 9 10 6 H 0.000000 7 H 1.768111 0.000000 8 H 2.555652 3.073946 0.000000 9 H 3.066398 2.475895 1.753343 0.000000 10 H 2.804325 2.477662 3.037806 2.683308 0.000000 11 H 3.845154 3.609564 2.683253 2.326317 1.753369 12 H 2.572064 3.727100 2.804373 3.845191 2.555610 13 H 3.727161 4.568263 2.477767 3.609635 3.073931 14 H 4.005301 4.614182 3.674104 4.284807 2.492683 11 12 13 14 11 H 0.000000 12 H 3.066362 0.000000 13 H 2.475844 1.768131 0.000000 14 H 2.501765 1.767352 1.769659 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9000531 4.2993380 3.9700898 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8641919932 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.46D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000004 0.000236 0.000103 Rot= 1.000000 -0.000017 -0.000002 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6160618. 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) = -157.294580049 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043883759D-01 E2= -0.6031202092D-01 alpha-beta T2 = 0.1356473814D+00 E2= -0.4077616198D+00 beta-beta T2 = 0.2043883759D-01 E2= -0.6031202092D-01 ANorm= 0.1084677397D+01 E2 = -0.5283856617D+00 EUMP2 = -0.15782296571115D+03 IDoAtm=11111111111111 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=6142758. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.34D-06 Max=6.33D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.05D-08 Max=3.05D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.17D-09 Max=7.64D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.34D-10 Max=5.61D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-10 Max=7.67D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-11 Max=1.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330999 0.001907834 -0.001642459 2 6 -0.001851830 -0.003372876 0.001458411 3 6 0.000500760 0.003351638 0.002309519 4 6 0.000020070 -0.001888964 -0.002129485 5 1 -0.000002253 -0.000002643 -0.000000520 6 1 0.000000360 0.000001577 0.000002340 7 1 0.000001637 -0.000002609 0.000001891 8 1 0.000001112 0.000000551 0.000001892 9 1 0.000008313 0.000004159 -0.000001010 10 1 0.000001124 0.000003549 0.000008706 11 1 -0.000003149 0.000001178 0.000002494 12 1 -0.000002715 -0.000003990 -0.000004625 13 1 -0.000002643 0.000001106 -0.000001308 14 1 -0.000001786 -0.000000508 -0.000005847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372876 RMS 0.001090689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592565 RMS 0.000553821 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 10 out of 19 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= -2.42D-07 DEPred=-2.70D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.04D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00282 0.00422 0.01380 0.03592 0.04267 Eigenvalues --- 0.04700 0.05462 0.05501 0.05516 0.05630 Eigenvalues --- 0.07508 0.08669 0.10786 0.12288 0.13442 Eigenvalues --- 0.15345 0.15892 0.16131 0.16257 0.16638 Eigenvalues --- 0.21463 0.23140 0.29645 0.31592 0.33557 Eigenvalues --- 0.33849 0.34051 0.34108 0.34253 0.34338 Eigenvalues --- 0.34613 0.34896 0.35130 0.35594 0.35813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.25380970D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91048 0.08947 0.00005 Iteration 1 RMS(Cart)= 0.00023520 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88699 -0.00002 0.00001 -0.00010 -0.00008 2.88690 R2 2.06868 0.00000 -0.00001 0.00002 0.00001 2.06869 R3 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 R4 2.06750 0.00000 -0.00001 0.00002 0.00001 2.06751 R5 2.90146 0.00003 -0.00002 0.00010 0.00008 2.90154 R6 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R7 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R8 2.88686 0.00000 0.00002 -0.00001 0.00001 2.88687 R9 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R10 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R11 2.06752 0.00000 -0.00001 0.00001 0.00000 2.06752 R12 2.06870 0.00000 -0.00001 0.00000 0.00000 2.06870 R13 2.06746 0.00000 0.00000 -0.00001 -0.00001 2.06745 A1 1.94266 0.00001 0.00003 0.00002 0.00005 1.94271 A2 1.92792 0.00000 -0.00002 0.00002 0.00000 1.92791 A3 1.94607 0.00000 -0.00003 0.00006 0.00003 1.94610 A4 1.88091 0.00000 0.00001 -0.00004 -0.00002 1.88089 A5 1.87967 -0.00001 0.00000 -0.00004 -0.00004 1.87964 A6 1.88407 0.00000 0.00001 -0.00003 -0.00002 1.88404 A7 1.96958 0.00001 0.00002 -0.00002 0.00000 1.96958 A8 1.92285 -0.00104 -0.00002 0.00011 0.00009 1.92294 A9 1.89147 0.00104 -0.00002 0.00002 0.00000 1.89147 A10 1.91030 0.00003 0.00001 -0.00005 -0.00004 1.91026 A11 1.91295 -0.00003 -0.00002 0.00002 -0.00001 1.91295 A12 1.85295 -0.00001 0.00004 -0.00009 -0.00005 1.85291 A13 1.96953 0.00002 0.00004 0.00001 0.00004 1.96958 A14 1.91025 0.00003 0.00001 -0.00002 -0.00001 1.91024 A15 1.91290 -0.00003 -0.00002 0.00005 0.00003 1.91294 A16 1.92295 -0.00105 -0.00002 0.00003 0.00001 1.92296 A17 1.89157 0.00103 -0.00004 -0.00005 -0.00008 1.89149 A18 1.85290 -0.00001 0.00002 -0.00002 0.00000 1.85290 A19 1.94616 0.00000 -0.00001 -0.00003 -0.00005 1.94612 A20 1.94270 0.00000 0.00004 -0.00001 0.00002 1.94272 A21 1.92792 0.00000 -0.00001 0.00002 0.00001 1.92792 A22 1.87962 0.00000 -0.00001 0.00002 0.00000 1.87962 A23 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A24 1.88087 0.00000 0.00000 0.00000 0.00001 1.88087 D1 -1.00028 0.00047 0.00020 0.00020 0.00040 -0.99988 D2 1.14069 -0.00024 0.00021 0.00020 0.00041 1.14110 D3 -3.12213 -0.00023 0.00023 0.00017 0.00040 -3.12173 D4 1.08851 0.00047 0.00022 0.00018 0.00040 1.08891 D5 -3.05370 -0.00024 0.00023 0.00018 0.00041 -3.05329 D6 -1.03335 -0.00023 0.00025 0.00015 0.00040 -1.03294 D7 -3.09968 0.00047 0.00019 0.00019 0.00039 -3.09930 D8 -0.95871 -0.00024 0.00020 0.00020 0.00040 -0.95832 D9 1.06164 -0.00023 0.00023 0.00016 0.00039 1.06203 D10 1.57079 -0.00259 0.00000 0.00000 0.00000 1.57079 D11 -0.57723 -0.00128 -0.00001 -0.00003 -0.00004 -0.57727 D12 -2.60266 -0.00128 -0.00003 -0.00002 -0.00005 -2.60271 D13 -0.57717 -0.00128 0.00001 -0.00009 -0.00009 -0.57726 D14 -2.72520 0.00003 0.00000 -0.00012 -0.00013 -2.72532 D15 1.53256 0.00003 -0.00003 -0.00011 -0.00014 1.53242 D16 -2.60272 -0.00128 -0.00004 0.00003 0.00000 -2.60273 D17 1.53244 0.00004 -0.00005 0.00000 -0.00004 1.53239 D18 -0.49299 0.00004 -0.00007 0.00001 -0.00006 -0.49305 D19 -3.09974 0.00047 0.00019 0.00025 0.00044 -3.09930 D20 -1.00031 0.00047 0.00019 0.00024 0.00043 -0.99988 D21 1.08845 0.00047 0.00021 0.00025 0.00045 1.08890 D22 -0.95880 -0.00024 0.00021 0.00025 0.00047 -0.95833 D23 1.14064 -0.00024 0.00022 0.00024 0.00045 1.14109 D24 -3.05379 -0.00024 0.00024 0.00025 0.00048 -3.05331 D25 1.06160 -0.00023 0.00021 0.00022 0.00042 1.06203 D26 -3.12215 -0.00023 0.00021 0.00020 0.00041 -3.12174 D27 -1.03339 -0.00023 0.00023 0.00021 0.00044 -1.03295 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-9.602217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5277 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,13) 1.094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5354 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5277 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3065 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.4615 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5013 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7683 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6973 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.9492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8484 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1712 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.3735 -DE/DX = 0.001 ! ! A10 A(3,2,10) 109.4523 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.604 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.1664 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.846 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4492 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.6013 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1769 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.3792 -DE/DX = 0.001 ! ! A18 A(8,3,9) 106.1633 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5068 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3087 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.4616 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6942 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.9466 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7657 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -57.3116 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) 65.357 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) -178.8851 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) 62.3672 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) -174.9643 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -59.2064 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) -177.5988 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -54.9303 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) 60.8276 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 89.9998 -DE/DX = -0.0026 ! ! D11 D(1,2,3,8) -33.0729 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) -149.1214 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) -33.0695 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) -156.1423 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 87.8092 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -149.1251 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) 87.8021 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -28.2464 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.602 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -57.3134 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 62.3635 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -54.935 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 65.3536 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -174.9694 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.8255 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -178.886 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.209 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02611467 RMS(Int)= 0.01769424 Iteration 2 RMS(Cart)= 0.00039688 RMS(Int)= 0.01769234 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.01769234 Iteration 1 RMS(Cart)= 0.01709221 RMS(Int)= 0.01163791 Iteration 2 RMS(Cart)= 0.01120802 RMS(Int)= 0.01288191 Iteration 3 RMS(Cart)= 0.00735843 RMS(Int)= 0.01480718 Iteration 4 RMS(Cart)= 0.00483549 RMS(Int)= 0.01639273 Iteration 5 RMS(Cart)= 0.00317966 RMS(Int)= 0.01753602 Iteration 6 RMS(Cart)= 0.00209179 RMS(Int)= 0.01832337 Iteration 7 RMS(Cart)= 0.00137654 RMS(Int)= 0.01885479 Iteration 8 RMS(Cart)= 0.00090604 RMS(Int)= 0.01920984 Iteration 9 RMS(Cart)= 0.00059644 RMS(Int)= 0.01944572 Iteration 10 RMS(Cart)= 0.00039267 RMS(Int)= 0.01960191 Iteration 11 RMS(Cart)= 0.00025853 RMS(Int)= 0.01970512 Iteration 12 RMS(Cart)= 0.00017022 RMS(Int)= 0.01977324 Iteration 13 RMS(Cart)= 0.00011208 RMS(Int)= 0.01981816 Iteration 14 RMS(Cart)= 0.00007380 RMS(Int)= 0.01984777 Iteration 15 RMS(Cart)= 0.00004859 RMS(Int)= 0.01986728 Iteration 16 RMS(Cart)= 0.00003200 RMS(Int)= 0.01988013 Iteration 17 RMS(Cart)= 0.00002107 RMS(Int)= 0.01988860 Iteration 18 RMS(Cart)= 0.00001387 RMS(Int)= 0.01989417 Iteration 19 RMS(Cart)= 0.00000914 RMS(Int)= 0.01989785 Iteration 20 RMS(Cart)= 0.00000602 RMS(Int)= 0.01990026 Iteration 21 RMS(Cart)= 0.00000396 RMS(Int)= 0.01990186 Iteration 22 RMS(Cart)= 0.00000261 RMS(Int)= 0.01990290 Iteration 23 RMS(Cart)= 0.00000172 RMS(Int)= 0.01990359 Iteration 24 RMS(Cart)= 0.00000113 RMS(Int)= 0.01990405 Iteration 25 RMS(Cart)= 0.00000074 RMS(Int)= 0.01990435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359444 -0.499834 0.011219 2 6 0 0.236286 0.284600 1.179449 3 6 0 1.582494 -0.284622 1.650034 4 6 0 2.776277 0.499849 1.107419 5 1 0 3.724640 0.071706 1.445589 6 1 0 2.784893 0.504563 0.012466 7 1 0 2.736407 1.539789 1.445569 8 1 0 1.615796 -1.359682 1.435677 9 1 0 1.664873 -0.186066 2.738885 10 1 0 0.343749 1.359667 0.991059 11 1 0 -0.506529 0.185985 1.979820 12 1 0 0.315994 -0.504497 -0.850626 13 1 0 -0.538917 -1.539784 0.300529 14 1 0 -1.311950 -0.071675 -0.315073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528068 0.000000 3 C 2.550128 1.535493 0.000000 4 C 3.468972 2.550112 1.528052 0.000000 5 H 4.366213 3.504963 2.181183 1.094101 0.000000 6 H 3.300859 2.811695 2.179496 1.094997 1.767578 7 H 3.975138 2.810147 2.168363 1.094262 1.769710 8 H 2.582633 2.161565 1.096728 2.216377 2.548763 9 H 3.411227 2.166616 1.096402 2.089827 2.445752 10 H 2.216374 1.096726 2.161579 2.582637 3.646349 11 H 2.089826 1.096400 2.166621 3.411218 4.266293 12 H 1.094996 2.179502 2.811702 3.300855 4.150118 13 H 1.094260 2.168367 2.810156 3.975133 4.699572 14 H 1.094100 2.181184 3.504967 4.366203 5.337390 6 7 8 9 10 6 H 0.000000 7 H 1.768566 0.000000 8 H 2.620635 3.108505 0.000000 9 H 3.027337 2.408200 1.754462 0.000000 10 H 2.765507 2.442096 3.034905 2.681334 0.000000 11 H 3.847783 3.554553 2.681314 2.330148 1.754466 12 H 2.803318 3.912802 2.765503 3.847786 2.620626 13 H 3.912806 4.639249 2.442086 3.554550 3.108496 14 H 4.150115 4.699561 3.646339 4.266289 2.548738 11 12 13 14 11 H 0.000000 12 H 3.027331 0.000000 13 H 2.408183 1.768573 0.000000 14 H 2.445736 1.767584 1.769715 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8336927 4.1125391 3.9110452 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5688554781 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.38D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.005943 -0.003910 -0.017025 Rot= 1.000000 0.000259 0.000000 -0.000738 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160532. 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) = -157.291291555 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043508082D-01 E2= -0.6030417198D-01 alpha-beta T2 = 0.1357499347D+00 E2= -0.4078909856D+00 beta-beta T2 = 0.2043508082D-01 E2= -0.6030417198D-01 ANorm= 0.1084721207D+01 E2 = -0.5284993295D+00 EUMP2 = -0.15781979088481D+03 IDoAtm=11111111111111 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=6142558. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=2.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.29D-05 Max=4.17D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.84D-06 Max=6.36D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-06 Max=1.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.79D-07 Max=2.75D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.03D-08 Max=4.99D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.29D-09 Max=6.93D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-09 Max=8.37D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.73D-10 Max=9.80D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-11 Max=1.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005019244 0.006977285 -0.008008411 2 6 -0.007362831 -0.010603845 0.008324629 3 6 0.000563320 0.010598936 0.011102621 4 6 0.001072715 -0.006971689 -0.009395453 5 1 0.000079211 0.000026847 -0.000027003 6 1 0.000836825 0.000668644 -0.000457535 7 1 -0.000954813 -0.000893765 0.000385100 8 1 0.004925277 0.001877188 -0.002647697 9 1 -0.004617174 -0.003624115 0.001705969 10 1 -0.002201547 -0.001876010 -0.005137774 11 1 0.002549029 0.003624972 0.004212734 12 1 -0.000369993 -0.000669363 -0.000880483 13 1 0.000506440 0.000892502 0.000894983 14 1 -0.000045701 -0.000027585 -0.000071679 ------------------------------------------------------------------- Cartesian Forces: Max 0.011102621 RMS 0.004625663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009795679 RMS 0.002654620 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00422 0.01381 0.03526 0.04297 Eigenvalues --- 0.04741 0.05461 0.05501 0.05517 0.05630 Eigenvalues --- 0.07501 0.08641 0.10812 0.12290 0.13452 Eigenvalues --- 0.15358 0.15890 0.16130 0.16261 0.16636 Eigenvalues --- 0.21407 0.23171 0.29659 0.31608 0.33553 Eigenvalues --- 0.33852 0.34051 0.34106 0.34254 0.34338 Eigenvalues --- 0.34615 0.34884 0.35130 0.35596 0.35816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09734200D-03 EMin= 2.81548855D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03865976 RMS(Int)= 0.00138114 Iteration 2 RMS(Cart)= 0.00138069 RMS(Int)= 0.00041280 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00041280 Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00001813 Iteration 4 RMS(Cart)= 0.00000597 RMS(Int)= 0.00002007 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00002146 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002242 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00002307 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002350 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88763 0.00049 0.00000 -0.00034 -0.00034 2.88729 R2 2.06924 0.00047 0.00000 0.00026 0.00026 2.06950 R3 2.06785 -0.00069 0.00000 -0.00080 -0.00080 2.06706 R4 2.06755 0.00005 0.00000 0.00016 0.00016 2.06771 R5 2.90166 0.00125 0.00000 0.00680 0.00680 2.90846 R6 2.07251 -0.00117 0.00000 -0.00094 -0.00094 2.07157 R7 2.07190 0.00102 0.00000 0.00001 0.00001 2.07191 R8 2.88760 0.00050 0.00000 -0.00021 -0.00021 2.88739 R9 2.07252 -0.00117 0.00000 -0.00071 -0.00071 2.07181 R10 2.07190 0.00102 0.00000 0.00020 0.00020 2.07210 R11 2.06755 0.00005 0.00000 0.00014 0.00014 2.06769 R12 2.06924 0.00047 0.00000 0.00019 0.00019 2.06943 R13 2.06786 -0.00070 0.00000 -0.00087 -0.00087 2.06699 A1 1.94275 0.00188 0.00000 -0.00159 -0.00159 1.94116 A2 1.92803 -0.00206 0.00000 -0.00147 -0.00147 1.92656 A3 1.94605 0.00014 0.00000 0.00187 0.00187 1.94792 A4 1.88096 0.00005 0.00000 -0.00014 -0.00014 1.88082 A5 1.87963 -0.00064 0.00000 0.00091 0.00091 1.88054 A6 1.88386 0.00063 0.00000 0.00048 0.00048 1.88434 A7 1.96687 0.00049 0.00000 0.00107 0.00029 1.96716 A8 1.99335 -0.00720 0.00000 -0.06250 -0.06218 1.93116 A9 1.82120 0.00677 0.00000 0.05943 0.05957 1.88076 A10 1.90723 0.00333 0.00000 0.00919 0.00823 1.91547 A11 1.91444 -0.00294 0.00000 -0.00024 -0.00109 1.91335 A12 1.85454 -0.00044 0.00000 -0.00353 -0.00252 1.85202 A13 1.96687 0.00049 0.00000 0.00171 0.00093 1.96779 A14 1.90721 0.00333 0.00000 0.00944 0.00852 1.91573 A15 1.91443 -0.00294 0.00000 0.00004 -0.00084 1.91359 A16 1.99337 -0.00720 0.00000 -0.06264 -0.06231 1.93106 A17 1.82121 0.00677 0.00000 0.05947 0.05959 1.88081 A18 1.85453 -0.00043 0.00000 -0.00472 -0.00370 1.85082 A19 1.94607 0.00014 0.00000 0.00161 0.00161 1.94768 A20 1.94276 0.00188 0.00000 -0.00189 -0.00189 1.94087 A21 1.92804 -0.00206 0.00000 -0.00165 -0.00165 1.92639 A22 1.87962 -0.00064 0.00000 0.00108 0.00108 1.88070 A23 1.88385 0.00063 0.00000 0.00063 0.00063 1.88448 A24 1.88095 0.00005 0.00000 0.00032 0.00032 1.88127 D1 -1.03151 0.00088 0.00000 0.02898 0.02890 -1.00261 D2 1.15846 -0.00012 0.00000 -0.00956 -0.00895 1.14951 D3 -3.10741 -0.00003 0.00000 -0.00810 -0.00863 -3.11604 D4 1.05748 0.00081 0.00000 0.02680 0.02671 1.08419 D5 -3.03574 -0.00019 0.00000 -0.01175 -0.01113 -3.04687 D6 -1.01842 -0.00010 0.00000 -0.01028 -0.01081 -1.02924 D7 -3.13091 0.00031 0.00000 0.02764 0.02756 -3.10336 D8 -0.94095 -0.00069 0.00000 -0.01090 -0.01029 -0.95123 D9 1.07637 -0.00060 0.00000 -0.00943 -0.00997 1.06640 D10 1.74533 -0.00980 0.00000 0.00000 0.00000 1.74533 D11 -0.49060 -0.00328 0.00000 0.07444 0.07458 -0.41602 D12 -2.51712 -0.00299 0.00000 0.07471 0.07465 -2.44247 D13 -0.49058 -0.00328 0.00000 0.07495 0.07508 -0.41550 D14 -2.72651 0.00324 0.00000 0.14939 0.14966 -2.57685 D15 1.53016 0.00352 0.00000 0.14966 0.14973 1.67989 D16 -2.51714 -0.00299 0.00000 0.07410 0.07403 -2.44311 D17 1.53013 0.00352 0.00000 0.14854 0.14860 1.67873 D18 -0.49640 0.00381 0.00000 0.14881 0.14868 -0.34772 D19 -3.13092 0.00031 0.00000 0.02775 0.02769 -3.10323 D20 -1.03151 0.00088 0.00000 0.02893 0.02886 -1.00264 D21 1.05747 0.00081 0.00000 0.02701 0.02694 1.08442 D22 -0.94096 -0.00069 0.00000 -0.01002 -0.00941 -0.95037 D23 1.15845 -0.00012 0.00000 -0.00884 -0.00824 1.15021 D24 -3.03576 -0.00019 0.00000 -0.01077 -0.01016 -3.04591 D25 1.07636 -0.00060 0.00000 -0.01002 -0.01056 1.06580 D26 -3.10741 -0.00003 0.00000 -0.00884 -0.00939 -3.11680 D27 -1.01843 -0.00010 0.00000 -0.01077 -0.01131 -1.02974 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.133645 0.001800 NO RMS Displacement 0.038668 0.001200 NO Predicted change in Energy=-1.752229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361838 -0.507055 0.019262 2 6 0 0.230473 0.281835 1.185994 3 6 0 1.582676 -0.281324 1.658430 4 6 0 2.773332 0.507177 1.115093 5 1 0 3.724689 0.068324 1.430601 6 1 0 2.764506 0.533659 0.020354 7 1 0 2.742252 1.539747 1.474592 8 1 0 1.660848 -1.339208 1.381376 9 1 0 1.632532 -0.250323 2.753365 10 1 0 0.342188 1.339505 0.920337 11 1 0 -0.490400 0.249935 2.011484 12 1 0 0.327046 -0.533513 -0.831654 13 1 0 -0.560908 -1.539815 0.319697 14 1 0 -1.302829 -0.068943 -0.326917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527888 0.000000 3 C 2.553226 1.539090 0.000000 4 C 3.472579 2.553808 1.527943 0.000000 5 H 4.361495 3.509268 2.182287 1.094174 0.000000 6 H 3.295013 2.800617 2.178121 1.095095 1.768413 7 H 3.992839 2.823946 2.166729 1.093804 1.769803 8 H 2.576643 2.170696 1.096352 2.172019 2.498602 9 H 3.393927 2.169242 1.096507 2.135220 2.495669 10 H 2.171951 1.096230 2.170410 2.577045 3.649326 11 H 2.135067 1.096407 2.168992 3.394354 4.258801 12 H 1.095134 2.178307 2.800130 3.295023 4.126013 13 H 1.093839 2.166832 2.823289 3.992492 4.710261 14 H 1.094187 2.182421 3.508967 4.361926 5.327630 6 7 8 9 10 6 H 0.000000 7 H 1.768480 0.000000 8 H 2.564776 3.076769 0.000000 9 H 3.060285 2.463958 1.751806 0.000000 10 H 2.706840 2.471357 3.021079 2.748187 0.000000 11 H 3.826162 3.521635 2.747776 2.303798 1.752417 12 H 2.793920 3.930700 2.706598 3.825814 2.564741 13 H 3.930303 4.661369 2.470547 3.520896 3.076822 14 H 4.126371 4.711264 3.649002 4.258800 2.499090 11 12 13 14 11 H 0.000000 12 H 3.060301 0.000000 13 H 2.463802 1.768252 0.000000 14 H 2.495966 1.768354 1.769752 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8029102 4.1079412 3.9074120 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5102325443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003055 -0.004681 0.008534 Rot= 1.000000 0.000336 -0.000003 -0.000902 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160558. 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) = -157.293271778 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042135204D-01 E2= -0.6026487075D-01 alpha-beta T2 = 0.1357030330D+00 E2= -0.4077748141D+00 beta-beta T2 = 0.2042135204D-01 E2= -0.6026487075D-01 ANorm= 0.1084686930D+01 E2 = -0.5283045556D+00 EUMP2 = -0.15782157633325D+03 IDoAtm=11111111111111 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=6142596. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=2.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=9.36D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=4.02D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.49D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.52D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.48D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.88D-09 Max=8.06D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.32D-10 Max=6.47D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.55D-10 Max=9.09D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.80D-11 Max=1.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001867021 0.002511721 -0.002637945 2 6 -0.002793751 -0.005069788 0.002790747 3 6 0.000542323 0.004870331 0.004103820 4 6 0.000068198 -0.002567353 -0.003185851 5 1 -0.000011299 0.000013543 0.000003130 6 1 0.000028418 0.000053740 0.000036834 7 1 -0.000006190 0.000043466 -0.000039929 8 1 0.000411952 0.000341978 -0.000682158 9 1 -0.000466836 -0.000679412 -0.000009251 10 1 0.000033233 -0.000261012 -0.000755195 11 1 0.000329443 0.000773634 0.000307540 12 1 -0.000037983 -0.000015801 0.000042082 13 1 0.000026519 -0.000013258 0.000005081 14 1 0.000008951 -0.000001788 0.000021096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069788 RMS 0.001679974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678522 RMS 0.000805680 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-03 DEPred=-1.75D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.0363D+00 1.0906D+00 Trust test= 1.02D+00 RLast= 3.64D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00422 0.01357 0.03593 0.04269 Eigenvalues --- 0.04705 0.05472 0.05499 0.05513 0.05643 Eigenvalues --- 0.07502 0.08652 0.10659 0.12279 0.13450 Eigenvalues --- 0.15356 0.15888 0.16131 0.16248 0.16617 Eigenvalues --- 0.21454 0.23157 0.29646 0.31598 0.33559 Eigenvalues --- 0.33852 0.34051 0.34108 0.34253 0.34338 Eigenvalues --- 0.34613 0.34893 0.35129 0.35605 0.35820 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47289004D-05 EMin= 2.81730212D-03 Quartic linear search produced a step of 0.18878. Iteration 1 RMS(Cart)= 0.00934258 RMS(Int)= 0.00013121 Iteration 2 RMS(Cart)= 0.00008935 RMS(Int)= 0.00010019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010019 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000354 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88729 -0.00004 -0.00006 -0.00060 -0.00067 2.88662 R2 2.06950 -0.00006 0.00005 -0.00037 -0.00032 2.06919 R3 2.06706 0.00001 -0.00015 0.00041 0.00026 2.06731 R4 2.06771 -0.00002 0.00003 -0.00013 -0.00010 2.06762 R5 2.90846 -0.00019 0.00128 -0.00123 0.00006 2.90852 R6 2.07157 -0.00007 -0.00018 0.00073 0.00055 2.07213 R7 2.07191 -0.00001 0.00000 -0.00066 -0.00065 2.07126 R8 2.88739 -0.00007 -0.00004 -0.00037 -0.00041 2.88698 R9 2.07181 -0.00013 -0.00013 0.00048 0.00035 2.07216 R10 2.07210 -0.00005 0.00004 -0.00089 -0.00086 2.07124 R11 2.06769 -0.00001 0.00003 -0.00015 -0.00013 2.06756 R12 2.06943 -0.00004 0.00004 -0.00033 -0.00029 2.06914 R13 2.06699 0.00003 -0.00016 0.00047 0.00030 2.06729 A1 1.94116 0.00002 -0.00030 -0.00234 -0.00264 1.93852 A2 1.92656 -0.00002 -0.00028 0.00281 0.00253 1.92909 A3 1.94792 -0.00002 0.00035 -0.00031 0.00004 1.94796 A4 1.88082 -0.00001 -0.00003 -0.00024 -0.00027 1.88055 A5 1.88054 0.00001 0.00017 0.00016 0.00033 1.88088 A6 1.88434 0.00002 0.00009 -0.00008 0.00001 1.88434 A7 1.96716 0.00018 0.00006 0.00001 -0.00014 1.96702 A8 1.93116 -0.00181 -0.01174 -0.00069 -0.01239 1.91878 A9 1.88076 0.00174 0.01125 0.00108 0.01234 1.89310 A10 1.91547 0.00015 0.00155 -0.00475 -0.00343 1.91203 A11 1.91335 -0.00021 -0.00021 0.00492 0.00450 1.91785 A12 1.85202 -0.00003 -0.00048 -0.00037 -0.00060 1.85142 A13 1.96779 0.00011 0.00018 -0.00043 -0.00047 1.96733 A14 1.91573 0.00014 0.00161 -0.00475 -0.00337 1.91236 A15 1.91359 -0.00021 -0.00016 0.00470 0.00433 1.91792 A16 1.93106 -0.00178 -0.01176 -0.00077 -0.01249 1.91858 A17 1.88081 0.00175 0.01125 0.00067 0.01193 1.89274 A18 1.85082 0.00001 -0.00070 0.00087 0.00042 1.85124 A19 1.94768 -0.00001 0.00030 -0.00006 0.00024 1.94792 A20 1.94087 0.00007 -0.00036 -0.00218 -0.00254 1.93833 A21 1.92639 0.00002 -0.00031 0.00299 0.00268 1.92907 A22 1.88070 -0.00002 0.00020 0.00003 0.00023 1.88093 A23 1.88448 0.00000 0.00012 -0.00020 -0.00009 1.88439 A24 1.88127 -0.00006 0.00006 -0.00061 -0.00055 1.88071 D1 -1.00261 0.00069 0.00546 -0.00008 0.00536 -0.99725 D2 1.14951 -0.00034 -0.00169 -0.00679 -0.00833 1.14118 D3 -3.11604 -0.00034 -0.00163 -0.00698 -0.00874 -3.12478 D4 1.08419 0.00068 0.00504 -0.00005 0.00498 1.08917 D5 -3.04687 -0.00035 -0.00210 -0.00676 -0.00872 -3.05559 D6 -1.02924 -0.00036 -0.00204 -0.00695 -0.00912 -1.03836 D7 -3.10336 0.00068 0.00520 0.00153 0.00672 -3.09664 D8 -0.95123 -0.00035 -0.00194 -0.00518 -0.00698 -0.95821 D9 1.06640 -0.00036 -0.00188 -0.00537 -0.00738 1.05902 D10 1.74533 -0.00368 0.00000 0.00000 0.00000 1.74533 D11 -0.41602 -0.00155 0.01408 0.00485 0.01894 -0.39708 D12 -2.44247 -0.00153 0.01409 0.00381 0.01789 -2.42458 D13 -0.41550 -0.00157 0.01417 0.00442 0.01862 -0.39688 D14 -2.57685 0.00055 0.02825 0.00927 0.03756 -2.53929 D15 1.67989 0.00058 0.02827 0.00823 0.03651 1.71639 D16 -2.44311 -0.00150 0.01398 0.00477 0.01873 -2.42438 D17 1.67873 0.00062 0.02805 0.00961 0.03767 1.71641 D18 -0.34772 0.00065 0.02807 0.00857 0.03662 -0.31110 D19 -3.10323 0.00068 0.00523 0.00118 0.00639 -3.09684 D20 -1.00264 0.00070 0.00545 -0.00033 0.00511 -0.99753 D21 1.08442 0.00068 0.00509 -0.00054 0.00453 1.08895 D22 -0.95037 -0.00039 -0.00178 -0.00591 -0.00754 -0.95792 D23 1.15021 -0.00037 -0.00155 -0.00741 -0.00882 1.14139 D24 -3.04591 -0.00039 -0.00192 -0.00763 -0.00940 -3.05531 D25 1.06580 -0.00033 -0.00199 -0.00489 -0.00701 1.05878 D26 -3.11680 -0.00031 -0.00177 -0.00640 -0.00830 -3.12510 D27 -1.02974 -0.00033 -0.00213 -0.00661 -0.00887 -1.03862 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.033725 0.001800 NO RMS Displacement 0.009356 0.001200 NO Predicted change in Energy=-5.735371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361671 -0.509553 0.022404 2 6 0 0.229183 0.280586 1.188566 3 6 0 1.582131 -0.280563 1.661359 4 6 0 2.771151 0.509625 1.117504 5 1 0 3.723432 0.069040 1.427533 6 1 0 2.756887 0.538458 0.023036 7 1 0 2.743344 1.541818 1.478838 8 1 0 1.666522 -1.333242 1.366164 9 1 0 1.628933 -0.267857 2.756340 10 1 0 0.347354 1.333259 0.905232 11 1 0 -0.489413 0.267781 2.016097 12 1 0 0.331427 -0.538459 -0.824786 13 1 0 -0.564981 -1.541789 0.322294 14 1 0 -1.299731 -0.069105 -0.328565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527534 0.000000 3 C 2.552837 1.539120 0.000000 4 C 3.471677 2.553255 1.527724 0.000000 5 H 4.358580 3.508794 2.182215 1.094108 0.000000 6 H 3.289944 2.795398 2.175994 1.094941 1.768382 7 H 3.996303 2.827714 2.168594 1.093964 1.769824 8 H 2.568602 2.168392 1.096538 2.162913 2.490189 9 H 3.390476 2.172097 1.096054 2.143577 2.503228 10 H 2.162882 1.096522 2.168138 2.568701 3.642657 11 H 2.143684 1.096062 2.172054 3.390757 4.258399 12 H 1.094966 2.175977 2.794939 3.289866 4.116757 13 H 1.093974 2.168450 2.827345 3.996303 4.712410 14 H 1.094135 2.182097 3.508510 4.358684 5.323075 6 7 8 9 10 6 H 0.000000 7 H 1.768127 0.000000 8 H 2.548755 3.072167 0.000000 9 H 3.064861 2.479686 1.751870 0.000000 10 H 2.686230 2.472507 3.010463 2.762719 0.000000 11 H 3.818904 3.516039 2.762923 2.307002 1.751982 12 H 2.785931 3.930849 2.685966 3.818535 2.548832 13 H 3.930877 4.668109 2.472400 3.515785 3.072144 14 H 4.116906 4.712561 3.642637 4.258311 2.490335 11 12 13 14 11 H 0.000000 12 H 3.065032 0.000000 13 H 2.479763 1.768053 0.000000 14 H 2.503507 1.768392 1.769823 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8033757 4.1105166 3.9103508 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5379072553 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.36D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001065 -0.001860 0.003067 Rot= 1.000000 0.000096 0.000001 -0.000337 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160558. 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) = -157.293325710 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042143358D-01 E2= -0.6026898030D-01 alpha-beta T2 = 0.1356906047D+00 E2= -0.4077706492D+00 beta-beta T2 = 0.2042143358D-01 E2= -0.6026898030D-01 ANorm= 0.1084681277D+01 E2 = -0.5283086098D+00 EUMP2 = -0.15782163432024D+03 IDoAtm=11111111111111 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=6142596. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=2.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=9.45D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.06D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.25D-05 Max=3.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.46D-06 Max=6.31D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.48D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.32D-08 Max=3.57D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.69D-09 Max=8.22D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.10D-10 Max=6.30D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.49D-10 Max=8.97D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-11 Max=1.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209102 0.001609731 -0.001779081 2 6 -0.001652717 -0.002921071 0.001536875 3 6 0.000476148 0.002937013 0.002290273 4 6 0.000036490 -0.001653404 -0.002136864 5 1 0.000021272 -0.000014038 0.000015071 6 1 0.000000028 0.000011243 -0.000014525 7 1 -0.000003595 0.000006103 -0.000009075 8 1 -0.000022202 0.000027690 0.000035279 9 1 -0.000000021 -0.000040261 0.000023975 10 1 -0.000039525 -0.000014984 0.000035207 11 1 -0.000022683 0.000039970 -0.000006451 12 1 0.000008856 0.000007438 0.000010485 13 1 0.000004658 0.000000042 0.000000119 14 1 -0.000015810 0.000004526 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937013 RMS 0.001003038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463416 RMS 0.000526372 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 11 out of 19 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= -5.80D-05 DEPred=-5.74D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 4.0363D+00 2.7808D-01 Trust test= 1.01D+00 RLast= 9.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00281 0.00422 0.01345 0.03602 0.04267 Eigenvalues --- 0.04697 0.05465 0.05502 0.05520 0.05637 Eigenvalues --- 0.07496 0.08657 0.10644 0.12273 0.13449 Eigenvalues --- 0.15358 0.15890 0.16138 0.16243 0.16625 Eigenvalues --- 0.21462 0.23146 0.29654 0.31595 0.33563 Eigenvalues --- 0.33855 0.34051 0.34109 0.34253 0.34340 Eigenvalues --- 0.34613 0.34893 0.35128 0.35609 0.35816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.33498242D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99915 0.00085 Iteration 1 RMS(Cart)= 0.00053211 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88662 0.00005 0.00000 0.00012 0.00012 2.88675 R2 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R3 2.06731 0.00000 0.00000 0.00000 0.00000 2.06732 R4 2.06762 0.00002 0.00000 0.00003 0.00003 2.06765 R5 2.90852 0.00004 0.00000 0.00012 0.00012 2.90863 R6 2.07213 -0.00003 0.00000 -0.00007 -0.00007 2.07206 R7 2.07126 0.00001 0.00000 0.00003 0.00003 2.07129 R8 2.88698 -0.00005 0.00000 -0.00022 -0.00022 2.88676 R9 2.07216 -0.00004 0.00000 -0.00008 -0.00008 2.07208 R10 2.07124 0.00002 0.00000 0.00008 0.00008 2.07132 R11 2.06756 0.00003 0.00000 0.00009 0.00009 2.06765 R12 2.06914 0.00001 0.00000 0.00004 0.00004 2.06918 R13 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 A1 1.93852 -0.00002 0.00000 -0.00011 -0.00011 1.93841 A2 1.92909 0.00000 0.00000 0.00004 0.00004 1.92913 A3 1.94796 0.00000 0.00000 -0.00004 -0.00004 1.94792 A4 1.88055 0.00001 0.00000 0.00001 0.00001 1.88056 A5 1.88088 0.00001 0.00000 0.00007 0.00007 1.88095 A6 1.88434 0.00000 0.00000 0.00004 0.00004 1.88438 A7 1.96702 0.00010 0.00000 0.00051 0.00051 1.96753 A8 1.91878 -0.00102 0.00001 -0.00004 -0.00003 1.91875 A9 1.89310 0.00096 -0.00001 -0.00014 -0.00015 1.89295 A10 1.91203 0.00002 0.00000 0.00014 0.00014 1.91217 A11 1.91785 -0.00004 0.00000 0.00001 0.00001 1.91786 A12 1.85142 -0.00002 0.00000 -0.00054 -0.00054 1.85088 A13 1.96733 0.00004 0.00000 0.00026 0.00026 1.96758 A14 1.91236 0.00001 0.00000 -0.00020 -0.00020 1.91216 A15 1.91792 -0.00003 0.00000 -0.00005 -0.00006 1.91786 A16 1.91858 -0.00099 0.00001 0.00014 0.00015 1.91872 A17 1.89274 0.00099 -0.00001 0.00023 0.00022 1.89296 A18 1.85124 -0.00002 0.00000 -0.00040 -0.00040 1.85084 A19 1.94792 -0.00001 0.00000 -0.00007 -0.00007 1.94785 A20 1.93833 0.00001 0.00000 0.00007 0.00007 1.93840 A21 1.92907 0.00000 0.00000 0.00002 0.00002 1.92909 A22 1.88093 0.00000 0.00000 0.00006 0.00006 1.88099 A23 1.88439 0.00000 0.00000 0.00002 0.00002 1.88442 A24 1.88071 -0.00001 0.00000 -0.00010 -0.00010 1.88061 D1 -0.99725 0.00044 0.00000 -0.00070 -0.00070 -0.99795 D2 1.14118 -0.00020 0.00001 -0.00020 -0.00019 1.14099 D3 -3.12478 -0.00024 0.00001 -0.00095 -0.00094 -3.12572 D4 1.08917 0.00044 0.00000 -0.00073 -0.00073 1.08843 D5 -3.05559 -0.00021 0.00001 -0.00023 -0.00022 -3.05581 D6 -1.03836 -0.00024 0.00001 -0.00098 -0.00097 -1.03934 D7 -3.09664 0.00044 -0.00001 -0.00068 -0.00069 -3.09733 D8 -0.95821 -0.00020 0.00001 -0.00018 -0.00018 -0.95839 D9 1.05902 -0.00024 0.00001 -0.00094 -0.00093 1.05809 D10 1.74533 -0.00246 0.00000 0.00000 0.00000 1.74533 D11 -0.39708 -0.00123 -0.00002 -0.00021 -0.00022 -0.39730 D12 -2.42458 -0.00119 -0.00002 0.00042 0.00041 -2.42417 D13 -0.39688 -0.00123 -0.00002 -0.00040 -0.00041 -0.39730 D14 -2.53929 0.00000 -0.00003 -0.00060 -0.00064 -2.53992 D15 1.71639 0.00003 -0.00003 0.00003 0.00000 1.71639 D16 -2.42438 -0.00120 -0.00002 0.00017 0.00016 -2.42422 D17 1.71641 0.00003 -0.00003 -0.00004 -0.00007 1.71634 D18 -0.31110 0.00007 -0.00003 0.00060 0.00056 -0.31053 D19 -3.09684 0.00045 -0.00001 -0.00048 -0.00049 -3.09732 D20 -0.99753 0.00045 0.00000 -0.00041 -0.00041 -0.99795 D21 1.08895 0.00045 0.00000 -0.00048 -0.00048 1.08847 D22 -0.95792 -0.00023 0.00001 -0.00046 -0.00046 -0.95837 D23 1.14139 -0.00022 0.00001 -0.00039 -0.00038 1.14101 D24 -3.05531 -0.00023 0.00001 -0.00046 -0.00045 -3.05577 D25 1.05878 -0.00023 0.00001 -0.00074 -0.00073 1.05805 D26 -3.12510 -0.00023 0.00001 -0.00067 -0.00066 -3.12576 D27 -1.03862 -0.00023 0.00001 -0.00074 -0.00073 -1.03934 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.191479D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 -DE/DX = 0.0 ! ! R2 R(1,12) 1.095 -DE/DX = 0.0 ! ! R3 R(1,13) 1.094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5391 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5277 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0688 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.5289 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.61 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7477 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7662 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.9648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7019 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 109.9378 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.4668 -DE/DX = 0.001 ! ! A10 A(3,2,10) 109.5514 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.8847 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0787 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7195 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5703 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8886 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.9263 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.4461 -DE/DX = 0.001 ! ! A18 A(8,3,9) 106.0684 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6076 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0583 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.5277 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7692 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.9677 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7568 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -57.1381 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) 65.3849 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) -179.0366 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) 62.4047 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) -175.0723 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -59.4938 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) -177.4244 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -54.9014 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) 60.6771 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 99.9998 -DE/DX = -0.0025 ! ! D11 D(1,2,3,8) -22.7509 -DE/DX = -0.0012 ! ! D12 D(1,2,3,9) -138.9183 -DE/DX = -0.0012 ! ! D13 D(10,2,3,4) -22.7398 -DE/DX = -0.0012 ! ! D14 D(10,2,3,8) -145.4905 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 98.342 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -138.9065 -DE/DX = -0.0012 ! ! D17 D(11,2,3,8) 98.3428 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -17.8247 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -177.4357 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.1545 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 62.3921 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -54.8845 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 65.3968 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.0567 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.6639 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.0549 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.5083 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02612206 RMS(Int)= 0.01768963 Iteration 2 RMS(Cart)= 0.00041873 RMS(Int)= 0.01768768 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01768768 Iteration 1 RMS(Cart)= 0.01707650 RMS(Int)= 0.01162844 Iteration 2 RMS(Cart)= 0.01118731 RMS(Int)= 0.01287196 Iteration 3 RMS(Cart)= 0.00733900 RMS(Int)= 0.01479524 Iteration 4 RMS(Cart)= 0.00481924 RMS(Int)= 0.01637804 Iteration 5 RMS(Cart)= 0.00316682 RMS(Int)= 0.01751859 Iteration 6 RMS(Cart)= 0.00208197 RMS(Int)= 0.01830355 Iteration 7 RMS(Cart)= 0.00136920 RMS(Int)= 0.01883301 Iteration 8 RMS(Cart)= 0.00090064 RMS(Int)= 0.01918653 Iteration 9 RMS(Cart)= 0.00059251 RMS(Int)= 0.01942124 Iteration 10 RMS(Cart)= 0.00038984 RMS(Int)= 0.01957655 Iteration 11 RMS(Cart)= 0.00025651 RMS(Int)= 0.01967913 Iteration 12 RMS(Cart)= 0.00016878 RMS(Int)= 0.01974678 Iteration 13 RMS(Cart)= 0.00011106 RMS(Int)= 0.01979137 Iteration 14 RMS(Cart)= 0.00007309 RMS(Int)= 0.01982074 Iteration 15 RMS(Cart)= 0.00004809 RMS(Int)= 0.01984008 Iteration 16 RMS(Cart)= 0.00003165 RMS(Int)= 0.01985281 Iteration 17 RMS(Cart)= 0.00002083 RMS(Int)= 0.01986120 Iteration 18 RMS(Cart)= 0.00001370 RMS(Int)= 0.01986671 Iteration 19 RMS(Cart)= 0.00000902 RMS(Int)= 0.01987034 Iteration 20 RMS(Cart)= 0.00000593 RMS(Int)= 0.01987273 Iteration 21 RMS(Cart)= 0.00000391 RMS(Int)= 0.01987430 Iteration 22 RMS(Cart)= 0.00000257 RMS(Int)= 0.01987534 Iteration 23 RMS(Cart)= 0.00000169 RMS(Int)= 0.01987602 Iteration 24 RMS(Cart)= 0.00000111 RMS(Int)= 0.01987647 Iteration 25 RMS(Cart)= 0.00000073 RMS(Int)= 0.01987676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409357 -0.536990 0.038252 2 6 0 0.258234 0.299420 1.128905 3 6 0 1.596792 -0.299393 1.596790 4 6 0 2.798508 0.537017 1.159637 5 1 0 3.741445 0.090491 1.489334 6 1 0 2.836620 0.631447 0.069131 7 1 0 2.737592 1.545401 1.579971 8 1 0 1.651499 -1.351264 1.291885 9 1 0 1.645808 -0.296764 2.691792 10 1 0 0.405366 1.351299 0.856376 11 1 0 -0.462289 0.296685 1.954882 12 1 0 0.240238 -0.631358 -0.838505 13 1 0 -0.623515 -1.545425 0.404918 14 1 0 -1.352374 -0.090566 -0.291352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527999 0.000000 3 C 2.551495 1.539230 0.000000 4 C 3.563901 2.551546 1.528007 0.000000 5 H 4.441681 3.508036 2.182451 1.094174 0.000000 6 H 3.450009 2.807389 2.176552 1.095250 1.768706 7 H 4.076338 2.811253 2.169094 1.094180 1.769944 8 H 2.545932 2.166220 1.096537 2.213306 2.546668 9 H 3.364920 2.173341 1.096102 2.090791 2.446950 10 H 2.213309 1.096527 2.166216 2.546007 3.622112 11 H 2.090762 1.096084 2.173328 3.364963 4.234458 12 H 1.095255 2.176551 2.807330 3.449988 4.265952 13 H 1.094188 2.169122 2.811213 4.076323 4.785923 14 H 1.094173 2.182494 3.508030 4.441740 5.399132 6 7 8 9 10 6 H 0.000000 7 H 1.768546 0.000000 8 H 2.613577 3.106969 0.000000 9 H 3.026212 2.412821 1.752639 0.000000 10 H 2.654983 2.449600 3.007718 2.761080 0.000000 11 H 3.814567 3.455298 2.761051 2.310691 1.752642 12 H 3.026496 4.101717 2.654898 3.814522 2.613584 13 H 4.101714 4.714975 2.449511 3.455254 3.106996 14 H 4.266020 4.786028 3.622052 4.234474 2.546745 11 12 13 14 11 H 0.000000 12 H 3.026189 0.000000 13 H 2.412830 1.768527 0.000000 14 H 2.446995 1.768685 1.769927 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8638729 3.9427178 3.8518611 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2714494759 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.006506 -0.002984 -0.018416 Rot= 1.000000 0.000199 0.000002 -0.000558 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160389. 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) = -157.290161353 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042242259D-01 E2= -0.6027195865D-01 alpha-beta T2 = 0.1357971930D+00 E2= -0.4079170071D+00 beta-beta T2 = 0.2042242259D-01 E2= -0.6027195865D-01 ANorm= 0.1084731321D+01 E2 = -0.5284609244D+00 EUMP2 = -0.15781862227763D+03 IDoAtm=11111111111111 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=6142380. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=9.81D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.30D-05 Max=3.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.91D-06 Max=6.62D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-06 Max=1.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.81D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.27D-08 Max=5.37D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.74D-09 Max=7.07D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-09 Max=8.79D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.93D-10 Max=1.03D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.82D-11 Max=1.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004962336 0.006041752 -0.008424053 2 6 -0.007227634 -0.009284190 0.008918220 3 6 0.000100247 0.009270581 0.011490550 4 6 0.001354607 -0.006052452 -0.009671127 5 1 0.000045811 0.000054234 0.000020758 6 1 0.000953246 0.000714944 -0.000220598 7 1 -0.000966349 -0.000879062 0.000298728 8 1 0.005057168 0.002151050 -0.002506655 9 1 -0.004691773 -0.003879099 0.001238449 10 1 -0.002395007 -0.002144431 -0.005113065 11 1 0.002892008 0.003882881 0.003901654 12 1 -0.000607703 -0.000712961 -0.000764097 13 1 0.000572244 0.000885503 0.000839661 14 1 -0.000049201 -0.000048751 -0.000008424 ------------------------------------------------------------------- Cartesian Forces: Max 0.011490550 RMS 0.004516687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009325715 RMS 0.002594766 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00422 0.01348 0.03538 0.04296 Eigenvalues --- 0.04732 0.05464 0.05502 0.05522 0.05637 Eigenvalues --- 0.07491 0.08630 0.10674 0.12277 0.13459 Eigenvalues --- 0.15372 0.15888 0.16136 0.16248 0.16623 Eigenvalues --- 0.21409 0.23180 0.29668 0.31610 0.33559 Eigenvalues --- 0.33858 0.34051 0.34107 0.34255 0.34341 Eigenvalues --- 0.34615 0.34881 0.35128 0.35612 0.35818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.32459596D-03 EMin= 2.81112905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03860424 RMS(Int)= 0.00148969 Iteration 2 RMS(Cart)= 0.00146918 RMS(Int)= 0.00045209 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00045209 Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00001403 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00001553 Iteration 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001661 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001735 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001785 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88750 0.00046 0.00000 0.00003 0.00003 2.88753 R2 2.06973 0.00031 0.00000 -0.00045 -0.00045 2.06928 R3 2.06772 -0.00065 0.00000 -0.00051 -0.00051 2.06721 R4 2.06769 0.00003 0.00000 0.00015 0.00015 2.06783 R5 2.90872 0.00127 0.00000 0.00722 0.00722 2.91594 R6 2.07213 -0.00111 0.00000 -0.00084 -0.00084 2.07129 R7 2.07130 0.00103 0.00000 -0.00006 -0.00006 2.07123 R8 2.88751 0.00046 0.00000 -0.00127 -0.00127 2.88624 R9 2.07216 -0.00111 0.00000 -0.00059 -0.00059 2.07156 R10 2.07133 0.00102 0.00000 0.00040 0.00040 2.07173 R11 2.06769 0.00002 0.00000 0.00034 0.00034 2.06803 R12 2.06972 0.00031 0.00000 -0.00035 -0.00035 2.06937 R13 2.06770 -0.00064 0.00000 -0.00055 -0.00055 2.06715 A1 1.93844 0.00205 0.00000 -0.00115 -0.00115 1.93729 A2 1.92923 -0.00210 0.00000 -0.00078 -0.00078 1.92846 A3 1.94790 0.00007 0.00000 0.00040 0.00040 1.94830 A4 1.88066 0.00001 0.00000 -0.00002 -0.00002 1.88064 A5 1.88092 -0.00068 0.00000 0.00127 0.00127 1.88219 A6 1.88419 0.00064 0.00000 0.00034 0.00034 1.88453 A7 1.96488 0.00076 0.00000 0.00495 0.00412 1.96900 A8 1.98922 -0.00715 0.00000 -0.06620 -0.06582 1.92340 A9 1.82277 0.00653 0.00000 0.06105 0.06115 1.88392 A10 1.90928 0.00324 0.00000 0.00889 0.00800 1.91728 A11 1.91944 -0.00304 0.00000 -0.00128 -0.00233 1.91711 A12 1.85239 -0.00035 0.00000 -0.00449 -0.00338 1.84901 A13 1.96493 0.00075 0.00000 0.00477 0.00391 1.96884 A14 1.90927 0.00324 0.00000 0.00797 0.00706 1.91634 A15 1.91944 -0.00304 0.00000 -0.00103 -0.00212 1.91732 A16 1.98920 -0.00715 0.00000 -0.06573 -0.06536 1.92384 A17 1.82278 0.00653 0.00000 0.06252 0.06262 1.88540 A18 1.85235 -0.00035 0.00000 -0.00552 -0.00438 1.84797 A19 1.94783 0.00008 0.00000 0.00025 0.00025 1.94808 A20 1.93844 0.00205 0.00000 -0.00067 -0.00067 1.93776 A21 1.92920 -0.00209 0.00000 -0.00101 -0.00101 1.92819 A22 1.88096 -0.00069 0.00000 0.00121 0.00121 1.88216 A23 1.88422 0.00064 0.00000 0.00030 0.00030 1.88453 A24 1.88070 0.00000 0.00000 -0.00001 -0.00001 1.88070 D1 -1.02949 0.00075 0.00000 0.02118 0.02119 -1.00831 D2 1.15818 -0.00008 0.00000 -0.01709 -0.01647 1.14172 D3 -3.11135 -0.00004 0.00000 -0.01781 -0.01844 -3.12978 D4 1.05710 0.00072 0.00000 0.01991 0.01992 1.07701 D5 -3.03841 -0.00011 0.00000 -0.01836 -0.01774 -3.05615 D6 -1.02476 -0.00007 0.00000 -0.01908 -0.01971 -1.04446 D7 -3.12885 0.00016 0.00000 0.02009 0.02009 -3.10876 D8 -0.94117 -0.00067 0.00000 -0.01819 -0.01757 -0.95874 D9 1.07248 -0.00062 0.00000 -0.01891 -0.01953 1.05295 D10 1.91986 -0.00933 0.00000 0.00000 0.00000 1.91986 D11 -0.31068 -0.00300 0.00000 0.07724 0.07736 -0.23332 D12 -2.33861 -0.00271 0.00000 0.07987 0.07979 -2.25882 D13 -0.31068 -0.00300 0.00000 0.07698 0.07711 -0.23356 D14 -2.54122 0.00333 0.00000 0.15422 0.15448 -2.38674 D15 1.71404 0.00361 0.00000 0.15685 0.15691 1.87094 D16 -2.33866 -0.00271 0.00000 0.07799 0.07791 -2.26075 D17 1.71399 0.00361 0.00000 0.15523 0.15528 1.86926 D18 -0.31395 0.00390 0.00000 0.15786 0.15770 -0.15624 D19 -3.12885 0.00016 0.00000 0.02081 0.02082 -3.10803 D20 -1.02949 0.00075 0.00000 0.02205 0.02206 -1.00743 D21 1.05713 0.00072 0.00000 0.02094 0.02095 1.07808 D22 -0.94116 -0.00067 0.00000 -0.01850 -0.01787 -0.95902 D23 1.15820 -0.00008 0.00000 -0.01726 -0.01663 1.14157 D24 -3.03837 -0.00011 0.00000 -0.01837 -0.01773 -3.05610 D25 1.07245 -0.00062 0.00000 -0.01931 -0.01996 1.05249 D26 -3.11138 -0.00003 0.00000 -0.01807 -0.01872 -3.13010 D27 -1.02476 -0.00007 0.00000 -0.01918 -0.01982 -1.04459 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.136900 0.001800 NO RMS Displacement 0.038578 0.001200 NO Predicted change in Energy=-1.903774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414840 -0.543346 0.046321 2 6 0 0.252408 0.295788 1.135114 3 6 0 1.597917 -0.295126 1.605672 4 6 0 2.797666 0.543299 1.169335 5 1 0 3.742481 0.089389 1.483816 6 1 0 2.824617 0.653633 0.080177 7 1 0 2.743039 1.545250 1.604888 8 1 0 1.700466 -1.323126 1.239060 9 1 0 1.612064 -0.363979 2.699729 10 1 0 0.399736 1.323581 0.783931 11 1 0 -0.440610 0.363332 1.981571 12 1 0 0.242528 -0.653292 -0.822492 13 1 0 -0.642895 -1.545487 0.420976 14 1 0 -1.350011 -0.089917 -0.296084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528017 0.000000 3 C 2.558199 1.543049 0.000000 4 C 3.572416 2.557494 1.527332 0.000000 5 H 4.444105 3.513518 2.182168 1.094353 0.000000 6 H 3.453692 2.803071 2.175333 1.095064 1.769478 7 H 4.094333 2.825789 2.167553 1.093891 1.770049 8 H 2.550530 2.174526 1.096223 2.166161 2.494981 9 H 3.343813 2.175312 1.096313 2.137969 2.494527 10 H 2.166338 1.096081 2.175111 2.550969 3.631393 11 H 2.137270 1.096050 2.174962 3.343434 4.221499 12 H 1.095015 2.175562 2.803809 3.453684 4.256795 13 H 1.093921 2.168376 2.826331 4.093962 4.799372 14 H 1.094250 2.182852 3.514124 4.444282 5.397562 6 7 8 9 10 6 H 0.000000 7 H 1.768157 0.000000 8 H 2.552313 3.073820 0.000000 9 H 3.060698 2.474457 1.749667 0.000000 10 H 2.612307 2.492824 2.983974 2.826284 0.000000 11 H 3.789629 3.416788 2.824831 2.293077 1.750029 12 H 3.031509 4.120475 2.612328 3.790168 2.552124 13 H 4.120184 4.734855 2.491996 3.416653 3.074146 14 H 4.256990 4.800055 3.630824 4.221836 2.495201 11 12 13 14 11 H 0.000000 12 H 3.059898 0.000000 13 H 2.473857 1.768107 0.000000 14 H 2.494025 1.769372 1.769993 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8637518 3.9297164 3.8397187 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1674694425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003050 -0.003948 0.009120 Rot= 1.000000 0.000299 0.000003 -0.000747 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160459. 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) = -157.292298848 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040874700D-01 E2= -0.6022952521D-01 alpha-beta T2 = 0.1357464058D+00 E2= -0.4077848354D+00 beta-beta T2 = 0.2040874700D-01 E2= -0.6022952521D-01 ANorm= 0.1084695303D+01 E2 = -0.5282438858D+00 EUMP2 = -0.15782054273424D+03 IDoAtm=11111111111111 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=6142418. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=3.69D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-06 Max=6.10D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-06 Max=1.29D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.52D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.63D-08 Max=4.25D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.20D-09 Max=8.22D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.85D-10 Max=6.69D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-11 Max=2.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001699414 0.001701710 -0.002013473 2 6 -0.002166649 -0.003772676 0.002616984 3 6 -0.000323728 0.003355591 0.003393832 4 6 0.000262696 -0.001597216 -0.002571187 5 1 -0.000080234 0.000092048 -0.000007937 6 1 0.000042068 -0.000007561 0.000065295 7 1 0.000027934 0.000062750 -0.000053116 8 1 0.000394288 0.000322878 -0.000803000 9 1 -0.000507113 -0.000631545 -0.000158811 10 1 0.000235926 -0.000245618 -0.000825064 11 1 0.000433683 0.000792399 0.000355964 12 1 -0.000073199 -0.000016370 -0.000026763 13 1 0.000029738 -0.000023346 -0.000025751 14 1 0.000025178 -0.000033043 0.000053028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772676 RMS 0.001301050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762630 RMS 0.000628033 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-03 DEPred=-1.90D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.0363D+00 1.1424D+00 Trust test= 1.01D+00 RLast= 3.81D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00422 0.01333 0.03584 0.04270 Eigenvalues --- 0.04698 0.05471 0.05503 0.05525 0.05646 Eigenvalues --- 0.07505 0.08652 0.10578 0.12292 0.13453 Eigenvalues --- 0.15357 0.15902 0.16129 0.16254 0.16597 Eigenvalues --- 0.21457 0.23146 0.29669 0.31607 0.33586 Eigenvalues --- 0.33862 0.34051 0.34116 0.34255 0.34342 Eigenvalues --- 0.34613 0.34905 0.35132 0.35639 0.35825 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15155831D-05 EMin= 2.81010275D-03 Quartic linear search produced a step of 0.19032. Iteration 1 RMS(Cart)= 0.00986436 RMS(Int)= 0.00015239 Iteration 2 RMS(Cart)= 0.00010331 RMS(Int)= 0.00011223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011223 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88753 -0.00019 0.00001 -0.00122 -0.00121 2.88632 R2 2.06928 -0.00002 -0.00009 -0.00021 -0.00029 2.06899 R3 2.06721 0.00001 -0.00010 0.00036 0.00026 2.06747 R4 2.06783 -0.00005 0.00003 -0.00019 -0.00017 2.06767 R5 2.91594 -0.00081 0.00137 -0.00334 -0.00197 2.91398 R6 2.07129 0.00007 -0.00016 0.00117 0.00101 2.07230 R7 2.07123 0.00005 -0.00001 -0.00047 -0.00048 2.07076 R8 2.88624 0.00014 -0.00024 0.00068 0.00044 2.88668 R9 2.07156 0.00000 -0.00011 0.00086 0.00075 2.07231 R10 2.07173 -0.00013 0.00008 -0.00119 -0.00111 2.07062 R11 2.06803 -0.00011 0.00006 -0.00051 -0.00044 2.06758 R12 2.06937 -0.00006 -0.00007 -0.00035 -0.00042 2.06895 R13 2.06715 0.00003 -0.00010 0.00048 0.00038 2.06753 A1 1.93729 0.00011 -0.00022 -0.00202 -0.00224 1.93505 A2 1.92846 0.00001 -0.00015 0.00295 0.00280 1.93126 A3 1.94830 -0.00004 0.00008 -0.00017 -0.00009 1.94820 A4 1.88064 -0.00005 0.00000 -0.00031 -0.00031 1.88033 A5 1.88219 -0.00003 0.00024 -0.00009 0.00015 1.88234 A6 1.88453 0.00000 0.00006 -0.00039 -0.00033 1.88420 A7 1.96900 -0.00011 0.00078 -0.00166 -0.00112 1.96788 A8 1.92340 -0.00129 -0.01253 -0.00035 -0.01284 1.91056 A9 1.88392 0.00153 0.01164 0.00283 0.01448 1.89840 A10 1.91728 0.00010 0.00152 -0.00639 -0.00512 1.91217 A11 1.91711 -0.00019 -0.00044 0.00508 0.00438 1.92149 A12 1.84901 -0.00001 -0.00064 0.00090 0.00054 1.84955 A13 1.96884 -0.00001 0.00074 -0.00130 -0.00079 1.96805 A14 1.91634 0.00013 0.00134 -0.00476 -0.00366 1.91267 A15 1.91732 -0.00021 -0.00040 0.00491 0.00425 1.92157 A16 1.92384 -0.00136 -0.01244 -0.00097 -0.01336 1.91048 A17 1.88540 0.00142 0.01192 0.00052 0.01245 1.89785 A18 1.84797 0.00005 -0.00083 0.00197 0.00142 1.84939 A19 1.94808 0.00003 0.00005 0.00034 0.00038 1.94846 A20 1.93776 0.00003 -0.00013 -0.00286 -0.00299 1.93478 A21 1.92819 0.00007 -0.00019 0.00347 0.00327 1.93146 A22 1.88216 -0.00003 0.00023 -0.00018 0.00005 1.88221 A23 1.88453 -0.00005 0.00006 -0.00050 -0.00044 1.88408 A24 1.88070 -0.00006 0.00000 -0.00032 -0.00032 1.88038 D1 -1.00831 0.00053 0.00403 -0.00525 -0.00122 -1.00953 D2 1.14172 -0.00038 -0.00313 -0.01501 -0.01799 1.12373 D3 -3.12978 -0.00022 -0.00351 -0.01254 -0.01620 3.13720 D4 1.07701 0.00054 0.00379 -0.00503 -0.00124 1.07577 D5 -3.05615 -0.00037 -0.00338 -0.01478 -0.01801 -3.07416 D6 -1.04446 -0.00021 -0.00375 -0.01232 -0.01622 -1.06069 D7 -3.10876 0.00052 0.00382 -0.00364 0.00018 -3.10858 D8 -0.95874 -0.00039 -0.00334 -0.01340 -0.01659 -0.97533 D9 1.05295 -0.00023 -0.00372 -0.01093 -0.01480 1.03814 D10 1.91986 -0.00276 0.00000 0.00000 0.00000 1.91986 D11 -0.23332 -0.00109 0.01472 0.00570 0.02045 -0.21287 D12 -2.25882 -0.00111 0.01519 0.00323 0.01841 -2.24041 D13 -0.23356 -0.00108 0.01468 0.00638 0.02107 -0.21250 D14 -2.38674 0.00059 0.02940 0.01208 0.04151 -2.34522 D15 1.87094 0.00057 0.02986 0.00961 0.03947 1.91042 D16 -2.26075 -0.00102 0.01483 0.00605 0.02086 -2.23989 D17 1.86926 0.00065 0.02955 0.01175 0.04131 1.91057 D18 -0.15624 0.00064 0.03001 0.00928 0.03927 -0.11697 D19 -3.10803 0.00050 0.00396 -0.00494 -0.00098 -3.10901 D20 -1.00743 0.00050 0.00420 -0.00689 -0.00270 -1.01013 D21 1.07808 0.00049 0.00399 -0.00688 -0.00289 1.07519 D22 -0.95902 -0.00035 -0.00340 -0.01278 -0.01602 -0.97505 D23 1.14157 -0.00035 -0.00316 -0.01473 -0.01774 1.12383 D24 -3.05610 -0.00036 -0.00337 -0.01471 -0.01794 -3.07404 D25 1.05249 -0.00021 -0.00380 -0.01065 -0.01460 1.03789 D26 -3.13010 -0.00021 -0.00356 -0.01260 -0.01632 3.13677 D27 -1.04459 -0.00022 -0.00377 -0.01259 -0.01651 -1.06110 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.038160 0.001800 NO RMS Displacement 0.009876 0.001200 NO Predicted change in Energy=-7.010991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414193 -0.544760 0.050121 2 6 0 0.251162 0.294981 1.138703 3 6 0 1.596027 -0.295160 1.608665 4 6 0 2.794848 0.544843 1.171996 5 1 0 3.740265 0.092774 1.486505 6 1 0 2.819989 0.651465 0.082648 7 1 0 2.740871 1.548581 1.604001 8 1 0 1.704777 -1.315677 1.222285 9 1 0 1.607284 -0.383639 2.700754 10 1 0 0.407270 1.315473 0.768851 11 1 0 -0.437787 0.383525 1.986216 12 1 0 0.244916 -0.651642 -0.817560 13 1 0 -0.641327 -1.548394 0.421731 14 1 0 -1.349537 -0.092370 -0.292904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527374 0.000000 3 C 2.555846 1.542009 0.000000 4 C 3.569843 2.556145 1.527565 0.000000 5 H 4.441753 3.512220 2.182468 1.094119 0.000000 6 H 3.448471 2.800215 2.173226 1.094842 1.769140 7 H 4.092805 2.826069 2.170270 1.094090 1.769737 8 H 2.541322 2.171221 1.096619 2.156923 2.489328 9 H 3.337392 2.177061 1.095725 2.146972 2.500196 10 H 2.156813 1.096615 2.170845 2.541048 3.621999 11 H 2.147262 1.095796 2.177053 3.337499 4.217862 12 H 1.094860 2.173268 2.799848 3.448486 4.252097 13 H 1.094059 2.169934 2.825803 4.092901 4.798492 14 H 1.094162 2.182149 3.511899 4.441610 5.395058 6 7 8 9 10 6 H 0.000000 7 H 1.767934 0.000000 8 H 2.532216 3.069719 0.000000 9 H 3.065383 2.494266 1.750449 0.000000 10 H 2.594802 2.489480 2.968515 2.838884 0.000000 11 H 3.782653 3.406950 2.839271 2.298134 1.750607 12 H 3.023155 4.115183 2.594822 3.782380 2.532311 13 H 4.115224 4.735851 2.489829 3.406883 3.069493 14 H 4.251974 4.798167 3.622308 4.217773 2.489120 11 12 13 14 11 H 0.000000 12 H 3.065748 0.000000 13 H 2.494264 1.767890 0.000000 14 H 2.500430 1.769274 1.769822 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8600856 3.9357920 3.8458761 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2227707599 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.22D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001480 -0.001194 0.003632 Rot= 1.000000 0.000023 -0.000002 -0.000226 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160445. 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) = -157.292350341 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041004142D-01 E2= -0.6023964421D-01 alpha-beta T2 = 0.1357262015D+00 E2= -0.4077832416D+00 beta-beta T2 = 0.2041004142D-01 E2= -0.6023964421D-01 ANorm= 0.1084687183D+01 E2 = -0.5282625300D+00 EUMP2 = -0.15782061287140D+03 IDoAtm=11111111111111 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=6142418. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.25D-05 Max=3.61D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.51D-06 Max=6.10D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-06 Max=1.23D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-07 Max=3.25D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.47D-08 Max=3.82D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.02D-09 Max=8.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-10 Max=6.30D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-11 Max=1.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659849 0.000826004 -0.001078513 2 6 -0.000922709 -0.001517079 0.000924149 3 6 0.000307807 0.001572977 0.001368028 4 6 0.000055487 -0.000837741 -0.001306172 5 1 0.000042623 -0.000032136 0.000018337 6 1 -0.000010738 0.000013926 -0.000019457 7 1 -0.000010935 -0.000013021 -0.000006103 8 1 -0.000043163 0.000041953 0.000048219 9 1 -0.000012773 -0.000058590 0.000039397 10 1 -0.000040097 -0.000028358 0.000067870 11 1 -0.000008214 0.000040112 -0.000029926 12 1 0.000018661 0.000011769 0.000011590 13 1 -0.000009448 -0.000012401 -0.000009453 14 1 -0.000026349 -0.000007415 -0.000027967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572977 RMS 0.000559904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418965 RMS 0.000304194 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 12 out of 19 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= -7.01D-05 DEPred=-7.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.0363D+00 3.3313D-01 Trust test= 1.00D+00 RLast= 1.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00282 0.00422 0.01307 0.03598 0.04276 Eigenvalues --- 0.04705 0.05458 0.05505 0.05534 0.05641 Eigenvalues --- 0.07497 0.08649 0.10578 0.12281 0.13453 Eigenvalues --- 0.15354 0.15906 0.16150 0.16252 0.16612 Eigenvalues --- 0.21463 0.23145 0.29721 0.31601 0.33621 Eigenvalues --- 0.33866 0.34051 0.34136 0.34255 0.34361 Eigenvalues --- 0.34615 0.34922 0.35133 0.35653 0.35821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.14831556D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99177 0.00823 Iteration 1 RMS(Cart)= 0.00045670 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88632 0.00006 0.00001 0.00012 0.00013 2.88645 R2 2.06899 0.00000 0.00000 0.00002 0.00002 2.06900 R3 2.06747 0.00001 0.00000 0.00004 0.00003 2.06751 R4 2.06767 0.00003 0.00000 0.00007 0.00007 2.06774 R5 2.91398 0.00007 0.00002 0.00022 0.00024 2.91421 R6 2.07230 -0.00005 -0.00001 -0.00013 -0.00014 2.07216 R7 2.07076 -0.00001 0.00000 -0.00005 -0.00004 2.07071 R8 2.88668 -0.00004 0.00000 -0.00023 -0.00023 2.88645 R9 2.07231 -0.00006 -0.00001 -0.00012 -0.00012 2.07218 R10 2.07062 0.00004 0.00001 0.00013 0.00014 2.07076 R11 2.06758 0.00006 0.00000 0.00016 0.00017 2.06775 R12 2.06895 0.00002 0.00000 0.00005 0.00005 2.06901 R13 2.06753 -0.00001 0.00000 -0.00004 -0.00005 2.06748 A1 1.93505 -0.00005 0.00002 -0.00036 -0.00034 1.93471 A2 1.93126 0.00002 -0.00002 0.00021 0.00019 1.93145 A3 1.94820 0.00004 0.00000 0.00025 0.00025 1.94846 A4 1.88033 0.00001 0.00000 -0.00005 -0.00005 1.88028 A5 1.88234 0.00000 0.00000 -0.00003 -0.00003 1.88231 A6 1.88420 -0.00002 0.00000 -0.00003 -0.00003 1.88417 A7 1.96788 0.00008 0.00001 0.00039 0.00040 1.96828 A8 1.91056 -0.00058 0.00011 0.00007 0.00017 1.91074 A9 1.89840 0.00053 -0.00012 -0.00005 -0.00017 1.89823 A10 1.91217 -0.00001 0.00004 0.00006 0.00010 1.91227 A11 1.92149 -0.00002 -0.00004 0.00010 0.00006 1.92155 A12 1.84955 -0.00002 0.00000 -0.00064 -0.00064 1.84891 A13 1.96805 0.00005 0.00001 0.00029 0.00030 1.96834 A14 1.91267 -0.00002 0.00003 -0.00049 -0.00046 1.91221 A15 1.92157 -0.00003 -0.00003 0.00000 -0.00003 1.92154 A16 1.91048 -0.00056 0.00011 0.00011 0.00022 1.91070 A17 1.89785 0.00058 -0.00010 0.00057 0.00047 1.89832 A18 1.84939 -0.00002 -0.00001 -0.00052 -0.00054 1.84885 A19 1.94846 -0.00001 0.00000 -0.00003 -0.00003 1.94843 A20 1.93478 0.00000 0.00002 -0.00006 -0.00004 1.93474 A21 1.93146 -0.00001 -0.00003 -0.00006 -0.00009 1.93137 A22 1.88221 0.00001 0.00000 0.00012 0.00012 1.88233 A23 1.88408 0.00001 0.00000 0.00010 0.00010 1.88419 A24 1.88038 0.00000 0.00000 -0.00006 -0.00006 1.88032 D1 -1.00953 0.00026 0.00001 0.00044 0.00045 -1.00908 D2 1.12373 -0.00010 0.00015 0.00083 0.00098 1.12471 D3 3.13720 -0.00015 0.00013 0.00008 0.00022 3.13742 D4 1.07577 0.00025 0.00001 0.00028 0.00029 1.07606 D5 -3.07416 -0.00011 0.00015 0.00067 0.00082 -3.07334 D6 -1.06069 -0.00016 0.00013 -0.00007 0.00006 -1.06063 D7 -3.10858 0.00027 0.00000 0.00055 0.00055 -3.10803 D8 -0.97533 -0.00010 0.00014 0.00095 0.00108 -0.97424 D9 1.03814 -0.00014 0.00012 0.00020 0.00032 1.03847 D10 1.91986 -0.00142 0.00000 0.00000 0.00000 1.91986 D11 -0.21287 -0.00071 -0.00017 0.00002 -0.00015 -0.21302 D12 -2.24041 -0.00066 -0.00015 0.00094 0.00079 -2.23963 D13 -0.21250 -0.00073 -0.00017 -0.00040 -0.00057 -0.21307 D14 -2.34522 -0.00003 -0.00034 -0.00038 -0.00072 -2.34594 D15 1.91042 0.00002 -0.00032 0.00054 0.00021 1.91063 D16 -2.23989 -0.00069 -0.00017 0.00028 0.00011 -2.23978 D17 1.91057 0.00001 -0.00034 0.00030 -0.00004 1.91053 D18 -0.11697 0.00006 -0.00032 0.00122 0.00089 -0.11608 D19 -3.10901 0.00027 0.00001 0.00104 0.00105 -3.10796 D20 -1.01013 0.00028 0.00002 0.00113 0.00115 -1.00898 D21 1.07519 0.00027 0.00002 0.00097 0.00100 1.07618 D22 -0.97505 -0.00013 0.00013 0.00068 0.00081 -0.97423 D23 1.12383 -0.00012 0.00015 0.00077 0.00091 1.12475 D24 -3.07404 -0.00013 0.00015 0.00062 0.00076 -3.07327 D25 1.03789 -0.00014 0.00012 0.00043 0.00055 1.03844 D26 3.13677 -0.00013 0.00013 0.00052 0.00065 3.13742 D27 -1.06110 -0.00014 0.00014 0.00037 0.00050 -1.06060 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.027940D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.542 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0966 -DE/DX = -0.0001 ! ! R7 R(2,11) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0966 -DE/DX = -0.0001 ! ! R10 R(3,9) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8704 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.6531 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6239 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7348 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8503 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.9567 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7513 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 109.4672 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.7701 -DE/DX = 0.0005 ! ! A10 A(3,2,10) 109.559 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.093 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9713 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7608 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5882 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0979 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4625 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 108.7387 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.9622 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6387 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8547 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.6645 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8428 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.95 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7377 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -57.8418 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) 64.3848 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 179.7482 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) 61.6372 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) -176.1362 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) -60.7728 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) -178.1088 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -55.8822 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) 59.4812 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 109.9998 -DE/DX = -0.0014 ! ! D11 D(1,2,3,8) -12.1966 -DE/DX = -0.0007 ! ! D12 D(1,2,3,9) -128.3663 -DE/DX = -0.0007 ! ! D13 D(10,2,3,4) -12.1751 -DE/DX = -0.0007 ! ! D14 D(10,2,3,8) -134.3715 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 109.4588 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -128.336 -DE/DX = -0.0007 ! ! D17 D(11,2,3,8) 109.4676 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -6.7021 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -178.1331 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -57.8763 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.6037 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -55.866 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 64.3908 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.1293 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 59.4668 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.7236 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -60.7965 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02601875 RMS(Int)= 0.01768688 Iteration 2 RMS(Cart)= 0.00043894 RMS(Int)= 0.01768490 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.01768490 Iteration 1 RMS(Cart)= 0.01699759 RMS(Int)= 0.01162221 Iteration 2 RMS(Cart)= 0.01112986 RMS(Int)= 0.01286533 Iteration 3 RMS(Cart)= 0.00729778 RMS(Int)= 0.01478726 Iteration 4 RMS(Cart)= 0.00478988 RMS(Int)= 0.01636815 Iteration 5 RMS(Cart)= 0.00314600 RMS(Int)= 0.01750675 Iteration 6 RMS(Cart)= 0.00206726 RMS(Int)= 0.01828995 Iteration 7 RMS(Cart)= 0.00135885 RMS(Int)= 0.01881796 Iteration 8 RMS(Cart)= 0.00089338 RMS(Int)= 0.01917032 Iteration 9 RMS(Cart)= 0.00058744 RMS(Int)= 0.01940415 Iteration 10 RMS(Cart)= 0.00038630 RMS(Int)= 0.01955880 Iteration 11 RMS(Cart)= 0.00025405 RMS(Int)= 0.01966088 Iteration 12 RMS(Cart)= 0.00016708 RMS(Int)= 0.01972817 Iteration 13 RMS(Cart)= 0.00010989 RMS(Int)= 0.01977250 Iteration 14 RMS(Cart)= 0.00007227 RMS(Int)= 0.01980168 Iteration 15 RMS(Cart)= 0.00004754 RMS(Int)= 0.01982089 Iteration 16 RMS(Cart)= 0.00003126 RMS(Int)= 0.01983353 Iteration 17 RMS(Cart)= 0.00002056 RMS(Int)= 0.01984184 Iteration 18 RMS(Cart)= 0.00001352 RMS(Int)= 0.01984731 Iteration 19 RMS(Cart)= 0.00000890 RMS(Int)= 0.01985091 Iteration 20 RMS(Cart)= 0.00000585 RMS(Int)= 0.01985328 Iteration 21 RMS(Cart)= 0.00000385 RMS(Int)= 0.01985483 Iteration 22 RMS(Cart)= 0.00000253 RMS(Int)= 0.01985586 Iteration 23 RMS(Cart)= 0.00000166 RMS(Int)= 0.01985653 Iteration 24 RMS(Cart)= 0.00000109 RMS(Int)= 0.01985698 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.01985727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459525 -0.569066 0.069028 2 6 0 0.280817 0.311130 1.074752 3 6 0 1.612863 -0.311068 1.540380 4 6 0 2.818595 0.569074 1.214956 5 1 0 3.754327 0.111556 1.550249 6 1 0 2.896421 0.740330 0.136075 7 1 0 2.727028 1.544844 1.701706 8 1 0 1.696357 -1.330785 1.145797 9 1 0 1.624242 -0.407610 2.631862 10 1 0 0.461256 1.330865 0.714136 11 1 0 -0.408118 0.407515 1.921394 12 1 0 0.151753 -0.740207 -0.823394 13 1 0 -0.691038 -1.544918 0.506725 14 1 0 -1.400411 -0.111660 -0.251652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527853 0.000000 3 C 2.554650 1.542170 0.000000 4 C 3.654393 2.554703 1.527854 0.000000 5 H 4.518165 3.511580 2.182790 1.094230 0.000000 6 H 3.602970 2.811888 2.173714 1.095157 1.769533 7 H 4.157930 2.810529 2.170668 1.094275 1.769914 8 H 2.527345 2.169029 1.096581 2.207638 2.545421 9 H 3.307004 2.178525 1.095803 2.094759 2.444726 10 H 2.207655 1.096568 2.169060 2.527488 3.609725 11 H 2.094663 1.095776 2.178509 3.307088 4.189426 12 H 1.095156 2.173690 2.811838 3.602934 4.397524 13 H 1.094287 2.170731 2.810478 4.157893 4.857377 14 H 1.094223 2.182803 3.511548 4.518224 5.465162 6 7 8 9 10 6 H 0.000000 7 H 1.768371 0.000000 8 H 2.597924 3.104925 0.000000 9 H 3.027402 2.427634 1.750955 0.000000 10 H 2.571560 2.480888 2.965837 2.837694 0.000000 11 H 3.770691 3.342293 2.837614 2.302104 1.750959 12 H 3.262787 4.269617 2.571438 3.770628 2.597909 13 H 4.269614 4.760019 2.480709 3.342185 3.104984 14 H 4.397612 4.857507 3.609585 4.189364 2.545472 11 12 13 14 11 H 0.000000 12 H 3.027306 0.000000 13 H 2.427617 1.768353 0.000000 14 H 2.444651 1.769513 1.769909 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0233014 3.7910308 3.7903444 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9891727414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.09D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.006918 -0.002351 -0.019551 Rot= 1.000000 0.000173 -0.000001 -0.000438 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160189. 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) = -157.289777824 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041440185D-01 E2= -0.6024866939D-01 alpha-beta T2 = 0.1358240445D+00 E2= -0.4079195175D+00 beta-beta T2 = 0.2041440185D-01 E2= -0.6024866939D-01 ANorm= 0.1084736304D+01 E2 = -0.5284168563D+00 EUMP2 = -0.15781819468058D+03 IDoAtm=11111111111111 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=6142304. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.30D-05 Max=3.68D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.87D-06 Max=6.70D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.00D-06 Max=1.34D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.69D-07 Max=3.16D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.30D-08 Max=4.90D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.93D-09 Max=7.24D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-09 Max=8.95D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-10 Max=1.14D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-11 Max=1.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004494631 0.004667106 -0.007955972 2 6 -0.006281681 -0.007176827 0.008866266 3 6 -0.000611068 0.007150901 0.010851438 4 6 0.001433384 -0.004672483 -0.009008369 5 1 -0.000006308 0.000058477 0.000033836 6 1 0.001005689 0.000745487 -0.000070996 7 1 -0.000984500 -0.000873266 0.000222150 8 1 0.005101295 0.002434548 -0.002336244 9 1 -0.004759107 -0.004014759 0.000721114 10 1 -0.002532918 -0.002428393 -0.005008379 11 1 0.003268140 0.004025998 0.003548011 12 1 -0.000742507 -0.000746524 -0.000685511 13 1 0.000635492 0.000884238 0.000792179 14 1 -0.000020541 -0.000054502 0.000030476 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851438 RMS 0.004110041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008064827 RMS 0.002398170 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00422 0.01314 0.03548 0.04304 Eigenvalues --- 0.04728 0.05457 0.05504 0.05536 0.05641 Eigenvalues --- 0.07494 0.08618 0.10614 0.12283 0.13463 Eigenvalues --- 0.15370 0.15905 0.16150 0.16257 0.16609 Eigenvalues --- 0.21418 0.23183 0.29735 0.31616 0.33618 Eigenvalues --- 0.33869 0.34051 0.34134 0.34257 0.34363 Eigenvalues --- 0.34616 0.34910 0.35132 0.35656 0.35824 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46461299D-03 EMin= 2.82373813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03965785 RMS(Int)= 0.00158786 Iteration 2 RMS(Cart)= 0.00154645 RMS(Int)= 0.00048340 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00048340 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000838 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000928 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000992 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001037 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88722 0.00029 0.00000 -0.00045 -0.00045 2.88678 R2 2.06955 0.00026 0.00000 -0.00076 -0.00076 2.06878 R3 2.06790 -0.00061 0.00000 -0.00018 -0.00018 2.06772 R4 2.06778 -0.00001 0.00000 0.00016 0.00016 2.06794 R5 2.91428 0.00081 0.00000 0.00519 0.00519 2.91946 R6 2.07221 -0.00103 0.00000 -0.00072 -0.00072 2.07150 R7 2.07072 0.00104 0.00000 -0.00024 -0.00024 2.07047 R8 2.88723 0.00029 0.00000 -0.00166 -0.00166 2.88556 R9 2.07224 -0.00103 0.00000 -0.00040 -0.00040 2.07183 R10 2.07077 0.00102 0.00000 0.00062 0.00062 2.07138 R11 2.06779 -0.00002 0.00000 0.00046 0.00046 2.06825 R12 2.06955 0.00026 0.00000 -0.00068 -0.00068 2.06887 R13 2.06788 -0.00060 0.00000 -0.00048 -0.00048 2.06740 A1 1.93474 0.00216 0.00000 -0.00139 -0.00139 1.93336 A2 1.93154 -0.00214 0.00000 0.00012 0.00012 1.93166 A3 1.94846 0.00003 0.00000 0.00081 0.00081 1.94927 A4 1.88039 -0.00001 0.00000 -0.00022 -0.00022 1.88017 A5 1.88227 -0.00071 0.00000 0.00087 0.00087 1.88314 A6 1.88397 0.00066 0.00000 -0.00019 -0.00019 1.88379 A7 1.96585 0.00059 0.00000 0.00468 0.00380 1.96965 A8 1.98122 -0.00660 0.00000 -0.06660 -0.06625 1.91497 A9 1.82825 0.00610 0.00000 0.06336 0.06351 1.89176 A10 1.90959 0.00320 0.00000 0.00730 0.00635 1.91595 A11 1.92331 -0.00307 0.00000 -0.00260 -0.00370 1.91961 A12 1.85016 -0.00027 0.00000 -0.00354 -0.00236 1.84780 A13 1.96591 0.00057 0.00000 0.00487 0.00393 1.96984 A14 1.90954 0.00320 0.00000 0.00579 0.00481 1.91435 A15 1.92331 -0.00307 0.00000 -0.00224 -0.00343 1.91987 A16 1.98117 -0.00659 0.00000 -0.06682 -0.06647 1.91471 A17 1.82835 0.00609 0.00000 0.06567 0.06581 1.89415 A18 1.85011 -0.00027 0.00000 -0.00455 -0.00332 1.84679 A19 1.94844 0.00004 0.00000 -0.00005 -0.00005 1.94839 A20 1.93477 0.00215 0.00000 -0.00060 -0.00060 1.93417 A21 1.93147 -0.00212 0.00000 -0.00092 -0.00092 1.93054 A22 1.88229 -0.00071 0.00000 0.00129 0.00129 1.88358 A23 1.88399 0.00066 0.00000 0.00022 0.00022 1.88421 A24 1.88043 -0.00002 0.00000 0.00014 0.00014 1.88057 D1 -1.04068 0.00053 0.00000 0.02034 0.02036 -1.02032 D2 1.14167 -0.00001 0.00000 -0.02011 -0.01946 1.12221 D3 -3.13116 0.00008 0.00000 -0.01904 -0.01971 3.13232 D4 1.04468 0.00052 0.00000 0.01925 0.01926 1.06395 D5 -3.05615 -0.00002 0.00000 -0.02120 -0.02055 -3.07671 D6 -1.04580 0.00007 0.00000 -0.02013 -0.02080 -1.06660 D7 -3.13960 -0.00007 0.00000 0.01963 0.01965 -3.11995 D8 -0.95725 -0.00061 0.00000 -0.02082 -0.02017 -0.97742 D9 1.05310 -0.00051 0.00000 -0.01975 -0.02041 1.03269 D10 2.09439 -0.00806 0.00000 0.00000 0.00000 2.09439 D11 -0.12647 -0.00232 0.00000 0.08013 0.08025 -0.04622 D12 -2.15405 -0.00210 0.00000 0.08354 0.08344 -2.07061 D13 -0.12652 -0.00231 0.00000 0.07880 0.07893 -0.04760 D14 -2.34738 0.00344 0.00000 0.15893 0.15918 -2.18821 D15 1.90822 0.00365 0.00000 0.16234 0.16237 2.07058 D16 -2.15421 -0.00209 0.00000 0.08031 0.08022 -2.07399 D17 1.90811 0.00366 0.00000 0.16044 0.16047 2.06859 D18 -0.11947 0.00388 0.00000 0.16385 0.16366 0.04419 D19 -3.13953 -0.00007 0.00000 0.02104 0.02107 -3.11846 D20 -1.04058 0.00052 0.00000 0.02224 0.02227 -1.01831 D21 1.04480 0.00052 0.00000 0.02142 0.02145 1.06626 D22 -0.95724 -0.00060 0.00000 -0.02148 -0.02081 -0.97805 D23 1.14171 -0.00001 0.00000 -0.02028 -0.01961 1.12210 D24 -3.05609 -0.00002 0.00000 -0.02110 -0.02042 -3.07652 D25 1.05309 -0.00051 0.00000 -0.02034 -0.02105 1.03204 D26 -3.13115 0.00008 0.00000 -0.01914 -0.01985 3.13219 D27 -1.04577 0.00007 0.00000 -0.01996 -0.02067 -1.06643 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.133751 0.001800 NO RMS Displacement 0.039659 0.001200 NO Predicted change in Energy=-2.004092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464419 -0.574879 0.078528 2 6 0 0.275174 0.308008 1.082084 3 6 0 1.613020 -0.306649 1.550190 4 6 0 2.816815 0.574756 1.225146 5 1 0 3.755000 0.110141 1.544223 6 1 0 2.882669 0.761891 0.148472 7 1 0 2.732026 1.542985 1.727365 8 1 0 1.744790 -1.295084 1.094500 9 1 0 1.588668 -0.477609 2.632631 10 1 0 0.454519 1.296434 0.643359 11 1 0 -0.380926 0.476948 1.943151 12 1 0 0.154725 -0.761186 -0.804892 13 1 0 -0.709813 -1.543816 0.523722 14 1 0 -1.397681 -0.111939 -0.256464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527617 0.000000 3 C 2.559978 1.544914 0.000000 4 C 3.660996 2.559602 1.526975 0.000000 5 H 4.518961 3.515951 2.182161 1.094472 0.000000 6 H 3.604836 2.806540 2.172235 1.094799 1.770272 7 H 4.173880 2.824478 2.169035 1.094020 1.770045 8 H 2.536040 2.174817 1.096367 2.159308 2.493562 9 H 3.278425 2.178682 1.096129 2.144023 2.494610 10 H 2.159929 1.096189 2.175855 2.537665 3.621053 11 H 2.142459 1.095648 2.178133 3.278818 4.171280 12 H 1.094752 2.172180 2.807070 3.604514 4.386289 13 H 1.094191 2.170534 2.824848 4.173422 4.869450 14 H 1.094309 2.183234 3.516565 4.519812 5.462775 6 7 8 9 10 6 H 0.000000 7 H 1.767966 0.000000 8 H 2.533947 3.070797 0.000000 9 H 3.062980 2.491902 1.748853 0.000000 10 H 2.535067 2.534343 2.929897 2.896676 0.000000 11 H 3.735387 3.297494 2.894646 2.294746 1.748996 12 H 3.266550 4.285325 2.533978 3.735395 2.533991 13 H 4.285210 4.777379 2.532337 3.296560 3.071970 14 H 4.387362 4.871225 3.619400 4.171195 2.494763 11 12 13 14 11 H 0.000000 12 H 3.061313 0.000000 13 H 2.491271 1.767809 0.000000 14 H 2.493769 1.769819 1.769780 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0245840 3.7822879 3.7818448 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9192006322 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.10D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003371 -0.003558 0.010231 Rot= 1.000000 0.000324 0.000001 -0.000670 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160161. 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) = -157.291970937 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040504597D-01 E2= -0.6021830601D-01 alpha-beta T2 = 0.1357625730D+00 E2= -0.4077897816D+00 beta-beta T2 = 0.2040504597D-01 E2= -0.6021830601D-01 ANorm= 0.1084699343D+01 E2 = -0.5282263936D+00 EUMP2 = -0.15782019733077D+03 IDoAtm=11111111111111 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=6142202. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=2.94D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=2.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-06 Max=6.13D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.92D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.62D-08 Max=4.05D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.26D-09 Max=8.29D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-09 Max=6.72D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-10 Max=1.32D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-11 Max=3.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930061 0.000642348 -0.001092378 2 6 -0.000885105 -0.002151939 0.001879102 3 6 -0.000881438 0.001578585 0.001838820 4 6 0.000197586 -0.000630157 -0.001168260 5 1 -0.000151253 0.000137127 -0.000003676 6 1 0.000077351 -0.000024194 0.000059792 7 1 0.000070195 0.000135376 -0.000057179 8 1 0.000413422 0.000343148 -0.000768936 9 1 -0.000473206 -0.000584586 -0.000264275 10 1 0.000235594 -0.000285507 -0.000871133 11 1 0.000442410 0.000843428 0.000399163 12 1 -0.000094342 -0.000027151 -0.000071246 13 1 0.000069702 0.000022113 -0.000008117 14 1 0.000049023 0.000001409 0.000128321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151939 RMS 0.000747415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253715 RMS 0.000363614 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 19 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= -2.00D-03 DEPred=-2.00D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.0363D+00 1.1817D+00 Trust test= 9.99D-01 RLast= 3.94D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00422 0.01331 0.03585 0.04277 Eigenvalues --- 0.04702 0.05461 0.05502 0.05540 0.05647 Eigenvalues --- 0.07508 0.08633 0.10466 0.12297 0.13456 Eigenvalues --- 0.15368 0.15913 0.16113 0.16258 0.16570 Eigenvalues --- 0.21465 0.23150 0.29739 0.31619 0.33636 Eigenvalues --- 0.33870 0.34051 0.34144 0.34256 0.34364 Eigenvalues --- 0.34614 0.34939 0.35138 0.35680 0.35840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84450614D-05 EMin= 2.81911643D-03 Quartic linear search produced a step of 0.18750. Iteration 1 RMS(Cart)= 0.01062730 RMS(Int)= 0.00015595 Iteration 2 RMS(Cart)= 0.00010147 RMS(Int)= 0.00011688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011688 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88678 -0.00015 -0.00008 -0.00084 -0.00092 2.88585 R2 2.06878 0.00001 -0.00014 -0.00010 -0.00024 2.06854 R3 2.06772 -0.00004 -0.00003 0.00018 0.00015 2.06787 R4 2.06794 -0.00008 0.00003 -0.00025 -0.00022 2.06772 R5 2.91946 -0.00114 0.00097 -0.00441 -0.00344 2.91602 R6 2.07150 0.00013 -0.00013 0.00131 0.00117 2.07267 R7 2.07047 0.00018 -0.00005 0.00000 -0.00005 2.07043 R8 2.88556 0.00018 -0.00031 0.00099 0.00068 2.88624 R9 2.07183 0.00006 -0.00008 0.00098 0.00090 2.07273 R10 2.07138 -0.00016 0.00012 -0.00122 -0.00111 2.07028 R11 2.06825 -0.00019 0.00009 -0.00073 -0.00064 2.06761 R12 2.06887 -0.00006 -0.00013 -0.00029 -0.00042 2.06845 R13 2.06740 0.00009 -0.00009 0.00064 0.00055 2.06795 A1 1.93336 0.00020 -0.00026 -0.00122 -0.00148 1.93188 A2 1.93166 -0.00005 0.00002 0.00241 0.00243 1.93409 A3 1.94927 -0.00015 0.00015 -0.00109 -0.00094 1.94833 A4 1.88017 -0.00005 -0.00004 -0.00004 -0.00008 1.88009 A5 1.88314 -0.00001 0.00016 0.00021 0.00038 1.88352 A6 1.88379 0.00006 -0.00003 -0.00026 -0.00030 1.88349 A7 1.96965 -0.00009 0.00071 -0.00088 -0.00042 1.96923 A8 1.91497 -0.00072 -0.01242 -0.00099 -0.01338 1.90159 A9 1.89176 0.00096 0.01191 0.00320 0.01513 1.90689 A10 1.91595 0.00006 0.00119 -0.00647 -0.00553 1.91042 A11 1.91961 -0.00022 -0.00069 0.00463 0.00365 1.92326 A12 1.84780 0.00001 -0.00044 0.00076 0.00061 1.84841 A13 1.96984 -0.00005 0.00074 -0.00089 -0.00039 1.96945 A14 1.91435 0.00012 0.00090 -0.00394 -0.00328 1.91106 A15 1.91987 -0.00020 -0.00064 0.00438 0.00346 1.92333 A16 1.91471 -0.00072 -0.01246 -0.00073 -0.01314 1.90156 A17 1.89415 0.00080 0.01234 -0.00039 0.01198 1.90613 A18 1.84679 0.00006 -0.00062 0.00179 0.00145 1.84824 A19 1.94839 0.00000 -0.00001 -0.00001 -0.00002 1.94836 A20 1.93417 0.00005 -0.00011 -0.00264 -0.00276 1.93141 A21 1.93054 0.00016 -0.00017 0.00408 0.00391 1.93445 A22 1.88358 -0.00004 0.00024 -0.00036 -0.00012 1.88347 A23 1.88421 -0.00008 0.00004 -0.00077 -0.00073 1.88347 A24 1.88057 -0.00010 0.00003 -0.00037 -0.00034 1.88023 D1 -1.02032 0.00024 0.00382 -0.01040 -0.00657 -1.02689 D2 1.12221 -0.00026 -0.00365 -0.02008 -0.02357 1.09864 D3 3.13232 -0.00010 -0.00369 -0.01794 -0.02180 3.11052 D4 1.06395 0.00028 0.00361 -0.00968 -0.00606 1.05789 D5 -3.07671 -0.00023 -0.00385 -0.01936 -0.02305 -3.09976 D6 -1.06660 -0.00007 -0.00390 -0.01722 -0.02128 -1.08788 D7 -3.11995 0.00022 0.00368 -0.00910 -0.00541 -3.12536 D8 -0.97742 -0.00029 -0.00378 -0.01878 -0.02241 -0.99982 D9 1.03269 -0.00013 -0.00383 -0.01665 -0.02064 1.01205 D10 2.09439 -0.00125 0.00000 0.00000 0.00000 2.09439 D11 -0.04622 -0.00038 0.01505 0.00443 0.01950 -0.02672 D12 -2.07061 -0.00041 0.01564 0.00203 0.01766 -2.05296 D13 -0.04760 -0.00031 0.01480 0.00663 0.02144 -0.02615 D14 -2.18821 0.00057 0.02984 0.01106 0.04094 -2.14727 D15 2.07058 0.00054 0.03044 0.00866 0.03910 2.10968 D16 -2.07399 -0.00024 0.01504 0.00680 0.02182 -2.05217 D17 2.06859 0.00064 0.03009 0.01123 0.04132 2.10990 D18 0.04419 0.00061 0.03069 0.00882 0.03947 0.08367 D19 -3.11846 0.00019 0.00395 -0.01137 -0.00741 -3.12587 D20 -1.01831 0.00017 0.00418 -0.01363 -0.00945 -1.02776 D21 1.06626 0.00019 0.00402 -0.01315 -0.00912 1.05713 D22 -0.97805 -0.00021 -0.00390 -0.01759 -0.02134 -0.99939 D23 1.12210 -0.00023 -0.00368 -0.01986 -0.02338 1.09872 D24 -3.07652 -0.00021 -0.00383 -0.01937 -0.02305 -3.09957 D25 1.03204 -0.00008 -0.00395 -0.01607 -0.02018 1.01186 D26 3.13219 -0.00010 -0.00372 -0.01833 -0.02221 3.10997 D27 -1.06643 -0.00008 -0.00387 -0.01785 -0.02189 -1.08832 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.037504 0.001800 NO RMS Displacement 0.010631 0.001200 NO Predicted change in Energy=-7.528887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464320 -0.575627 0.082014 2 6 0 0.274284 0.306824 1.085939 3 6 0 1.610823 -0.306994 1.552871 4 6 0 2.814171 0.575779 1.228196 5 1 0 3.751822 0.115068 1.553284 6 1 0 2.882653 0.754268 0.150443 7 1 0 2.727985 1.548407 1.722243 8 1 0 1.749269 -1.286379 1.078843 9 1 0 1.583531 -0.496852 2.631492 10 1 0 0.461819 1.286141 0.629037 11 1 0 -0.375976 0.496794 1.947021 12 1 0 0.153609 -0.754497 -0.803634 13 1 0 -0.704841 -1.548119 0.522283 14 1 0 -1.400261 -0.114812 -0.248017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527128 0.000000 3 C 2.557695 1.543093 0.000000 4 C 3.658958 2.558046 1.527334 0.000000 5 H 4.518578 3.514036 2.182204 1.094133 0.000000 6 H 3.602157 2.806946 2.170400 1.094578 1.769745 7 H 4.170454 2.822598 2.172384 1.094311 1.769534 8 H 2.529588 2.171159 1.096843 2.150338 2.489852 9 H 3.271046 2.179165 1.095543 2.152731 2.497691 10 H 2.150151 1.096810 2.170659 2.529261 3.612445 11 H 2.153170 1.095623 2.179174 3.271083 4.164068 12 H 1.094624 2.170587 2.806572 3.602298 4.388433 13 H 1.094270 2.171913 2.822198 4.170455 4.867339 14 H 1.094192 2.182044 3.513795 4.518578 5.462736 6 7 8 9 10 6 H 0.000000 7 H 1.767805 0.000000 8 H 2.512116 3.067223 0.000000 9 H 3.067349 2.513880 1.749726 0.000000 10 H 2.524356 2.529702 2.911652 2.906395 0.000000 11 H 3.729966 3.284964 2.906907 2.301197 1.749872 12 H 3.261030 4.279116 2.524431 3.729766 2.512318 13 H 4.278944 4.776261 2.530005 3.284901 3.066842 14 H 4.388327 4.867303 3.612847 4.164198 2.489826 11 12 13 14 11 H 0.000000 12 H 3.067946 0.000000 13 H 2.513901 1.767718 0.000000 14 H 2.498282 1.769863 1.769558 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0288585 3.7875686 3.7871114 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9749801920 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001577 -0.000801 0.003645 Rot= 1.000000 -0.000062 -0.000003 -0.000168 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160119. 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) = -157.292024363 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040661741D-01 E2= -0.6022980513D-01 alpha-beta T2 = 0.1357403901D+00 E2= -0.4077881722D+00 beta-beta T2 = 0.2040661741D-01 E2= -0.6022980513D-01 ANorm= 0.1084690566D+01 E2 = -0.5282477825D+00 EUMP2 = -0.15782027214527D+03 IDoAtm=11111111111111 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=6142342. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.26D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-06 Max=6.34D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-06 Max=1.11D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.43D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.50D-08 Max=3.69D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.06D-09 Max=8.39D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.75D-10 Max=6.21D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.96D-11 Max=1.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178295 -0.000079033 0.000102595 2 6 0.000217369 -0.000024897 -0.000158527 3 6 0.000093236 0.000089826 -0.000132791 4 6 -0.000045386 0.000032507 0.000122383 5 1 0.000051305 -0.000024554 0.000010426 6 1 -0.000006746 0.000027225 -0.000020159 7 1 -0.000015510 -0.000024269 -0.000011376 8 1 -0.000065711 0.000044852 0.000039149 9 1 -0.000003269 -0.000078417 0.000033968 10 1 -0.000020268 -0.000002794 0.000070916 11 1 -0.000021357 0.000039442 -0.000052992 12 1 0.000021543 0.000017798 0.000031486 13 1 -0.000009603 -0.000014974 -0.000011055 14 1 -0.000017308 -0.000002714 -0.000024023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217369 RMS 0.000070387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125719 RMS 0.000041650 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 13 out of 19 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= -7.48D-05 DEPred=-7.53D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.0363D+00 3.6906D-01 Trust test= 9.94D-01 RLast= 1.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00422 0.01287 0.03598 0.04285 Eigenvalues --- 0.04712 0.05448 0.05509 0.05550 0.05644 Eigenvalues --- 0.07505 0.08642 0.10524 0.12292 0.13454 Eigenvalues --- 0.15366 0.15910 0.16150 0.16259 0.16592 Eigenvalues --- 0.21467 0.23148 0.29752 0.31605 0.33656 Eigenvalues --- 0.33870 0.34052 0.34161 0.34256 0.34404 Eigenvalues --- 0.34617 0.34958 0.35140 0.35681 0.35844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.79296883D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99307 0.00693 Iteration 1 RMS(Cart)= 0.00095388 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88585 0.00007 0.00001 0.00017 0.00018 2.88603 R2 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06850 R3 2.06787 0.00001 0.00000 0.00004 0.00004 2.06791 R4 2.06772 0.00002 0.00000 0.00004 0.00004 2.06777 R5 2.91602 -0.00001 0.00002 -0.00004 -0.00001 2.91601 R6 2.07267 -0.00004 -0.00001 -0.00005 -0.00006 2.07261 R7 2.07043 -0.00002 0.00000 -0.00008 -0.00008 2.07035 R8 2.88624 -0.00003 0.00000 -0.00016 -0.00017 2.88608 R9 2.07273 -0.00007 -0.00001 -0.00010 -0.00011 2.07262 R10 2.07028 0.00005 0.00001 0.00014 0.00014 2.07042 R11 2.06761 0.00006 0.00000 0.00016 0.00016 2.06778 R12 2.06845 0.00002 0.00000 0.00005 0.00006 2.06851 R13 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06787 A1 1.93188 -0.00007 0.00001 -0.00051 -0.00050 1.93137 A2 1.93409 0.00003 -0.00002 0.00029 0.00027 1.93436 A3 1.94833 0.00004 0.00001 0.00021 0.00022 1.94855 A4 1.88009 0.00001 0.00000 -0.00005 -0.00005 1.88005 A5 1.88352 0.00001 0.00000 0.00001 0.00001 1.88353 A6 1.88349 -0.00002 0.00000 0.00005 0.00005 1.88354 A7 1.96923 0.00008 0.00000 0.00036 0.00036 1.96960 A8 1.90159 0.00006 0.00009 0.00012 0.00021 1.90180 A9 1.90689 -0.00011 -0.00010 -0.00016 -0.00027 1.90663 A10 1.91042 -0.00005 0.00004 -0.00009 -0.00005 1.91037 A11 1.92326 0.00002 -0.00003 0.00038 0.00035 1.92362 A12 1.84841 -0.00002 0.00000 -0.00067 -0.00068 1.84773 A13 1.96945 0.00004 0.00000 0.00024 0.00024 1.96969 A14 1.91106 -0.00007 0.00002 -0.00079 -0.00077 1.91030 A15 1.92333 0.00001 -0.00002 0.00033 0.00031 1.92364 A16 1.90156 0.00007 0.00009 0.00004 0.00013 1.90170 A17 1.90613 -0.00005 -0.00008 0.00069 0.00060 1.90674 A18 1.84824 -0.00002 -0.00001 -0.00057 -0.00058 1.84766 A19 1.94836 0.00001 0.00000 0.00013 0.00013 1.94849 A20 1.93141 0.00001 0.00002 -0.00001 0.00001 1.93142 A21 1.93445 -0.00003 -0.00003 -0.00018 -0.00021 1.93424 A22 1.88347 0.00000 0.00000 0.00010 0.00010 1.88357 A23 1.88347 0.00001 0.00001 0.00009 0.00009 1.88357 A24 1.88023 0.00000 0.00000 -0.00012 -0.00012 1.88011 D1 -1.02689 -0.00001 0.00005 0.00117 0.00121 -1.02568 D2 1.09864 0.00003 0.00016 0.00138 0.00154 1.10018 D3 3.11052 -0.00001 0.00015 0.00055 0.00070 3.11123 D4 1.05789 -0.00002 0.00004 0.00096 0.00100 1.05889 D5 -3.09976 0.00002 0.00016 0.00117 0.00133 -3.09843 D6 -1.08788 -0.00003 0.00015 0.00035 0.00050 -1.08739 D7 -3.12536 0.00000 0.00004 0.00136 0.00140 -3.12396 D8 -0.99982 0.00004 0.00016 0.00157 0.00172 -0.99810 D9 1.01205 0.00000 0.00014 0.00075 0.00089 1.01294 D10 2.09439 0.00013 0.00000 0.00000 0.00000 2.09439 D11 -0.02672 0.00005 -0.00014 0.00034 0.00021 -0.02651 D12 -2.05296 0.00011 -0.00012 0.00130 0.00118 -2.05178 D13 -0.02615 0.00003 -0.00015 -0.00033 -0.00048 -0.02663 D14 -2.14727 -0.00005 -0.00028 0.00002 -0.00027 -2.14754 D15 2.10968 0.00001 -0.00027 0.00097 0.00070 2.11039 D16 -2.05217 0.00006 -0.00015 0.00032 0.00017 -2.05200 D17 2.10990 -0.00001 -0.00029 0.00066 0.00038 2.11028 D18 0.08367 0.00004 -0.00027 0.00162 0.00135 0.08501 D19 -3.12587 0.00001 0.00005 0.00197 0.00202 -3.12384 D20 -1.02776 0.00002 0.00007 0.00218 0.00224 -1.02552 D21 1.05713 0.00001 0.00006 0.00190 0.00196 1.05910 D22 -0.99939 0.00000 0.00015 0.00116 0.00131 -0.99808 D23 1.09872 0.00001 0.00016 0.00136 0.00152 1.10025 D24 -3.09957 0.00000 0.00016 0.00108 0.00124 -3.09833 D25 1.01186 -0.00001 0.00014 0.00088 0.00102 1.01288 D26 3.10997 0.00001 0.00015 0.00108 0.00124 3.11121 D27 -1.08832 -0.00001 0.00015 0.00081 0.00096 -1.08736 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003132 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-3.264373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464468 -0.575961 0.082111 2 6 0 0.274361 0.306728 1.085806 3 6 0 1.610998 -0.306624 1.553045 4 6 0 2.814337 0.575963 1.228246 5 1 0 3.752259 0.114520 1.551803 6 1 0 2.881688 0.755926 0.150637 7 1 0 2.728851 1.547948 1.723586 8 1 0 1.749028 -1.285936 1.078877 9 1 0 1.583570 -0.497302 2.631595 10 1 0 0.461710 1.286081 0.628984 11 1 0 -0.376159 0.497199 1.946529 12 1 0 0.154213 -0.755777 -0.802796 13 1 0 -0.706031 -1.548064 0.522718 14 1 0 -1.399790 -0.114701 -0.249127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527224 0.000000 3 C 2.558075 1.543085 0.000000 4 C 3.659388 2.558174 1.527246 0.000000 5 H 4.518578 3.514239 2.182284 1.094220 0.000000 6 H 3.602135 2.806150 2.170349 1.094607 1.769904 7 H 4.171656 2.823457 2.172123 1.094268 1.769630 8 H 2.529263 2.170546 1.096786 2.150317 2.489552 9 H 3.271165 2.179439 1.095618 2.153154 2.498697 10 H 2.150366 1.096776 2.170590 2.529474 3.612737 11 H 2.153027 1.095582 2.179394 3.271300 4.164864 12 H 1.094605 2.170293 2.806056 3.602072 4.387196 13 H 1.094290 2.172208 2.823361 4.171601 4.868218 14 H 1.094215 2.182300 3.514186 4.518686 5.462555 6 7 8 9 10 6 H 0.000000 7 H 1.767719 0.000000 8 H 2.512718 3.067019 0.000000 9 H 3.067710 2.513801 1.749358 0.000000 10 H 2.523129 2.531138 2.911162 2.906798 0.000000 11 H 3.729040 3.285554 2.906684 2.301932 1.749366 12 H 3.260890 4.280014 2.522934 3.728929 2.512714 13 H 4.280017 4.777634 2.530877 3.285382 3.067130 14 H 4.387353 4.868437 3.612540 4.164779 2.489669 11 12 13 14 11 H 0.000000 12 H 3.067577 0.000000 13 H 2.513793 1.767689 0.000000 14 H 2.498629 1.769874 1.769625 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0321586 3.7869026 3.7864282 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9715535765 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000080 -0.000196 0.000047 Rot= 1.000000 0.000040 0.000001 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6160105. 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) = -157.292024831 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040668757D-01 E2= -0.6022968532D-01 alpha-beta T2 = 0.1357412768D+00 E2= -0.4077882505D+00 beta-beta T2 = 0.2040668757D-01 E2= -0.6022968532D-01 ANorm= 0.1084691040D+01 E2 = -0.5282476211D+00 EUMP2 = -0.15782027245173D+03 IDoAtm=11111111111111 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=6142304. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.26D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-06 Max=6.34D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-06 Max=1.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.43D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.49D-08 Max=3.68D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.05D-09 Max=8.39D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.73D-10 Max=6.21D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-10 Max=1.24D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-11 Max=1.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073642 -0.000056406 0.000090179 2 6 0.000118449 0.000065575 -0.000095672 3 6 -0.000019707 -0.000093695 -0.000154864 4 6 -0.000019644 0.000043484 0.000138700 5 1 -0.000007217 0.000003533 -0.000000782 6 1 0.000000503 0.000000393 -0.000000755 7 1 0.000003298 0.000010545 -0.000001377 8 1 -0.000004124 0.000004294 0.000004728 9 1 0.000007827 0.000007110 -0.000001003 10 1 0.000000027 -0.000002928 0.000001144 11 1 -0.000013980 0.000010103 0.000016334 12 1 0.000000375 -0.000001900 -0.000006540 13 1 0.000005096 0.000008468 0.000004305 14 1 0.000002737 0.000001422 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154864 RMS 0.000048801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126000 RMS 0.000027913 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 13 out of 19 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= -3.06D-07 DEPred=-3.26D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 6.50D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00302 0.00423 0.01318 0.03715 0.04246 Eigenvalues --- 0.04499 0.05451 0.05540 0.05570 0.05636 Eigenvalues --- 0.07581 0.08631 0.10506 0.12331 0.13454 Eigenvalues --- 0.15295 0.15920 0.16250 0.16450 0.16698 Eigenvalues --- 0.21138 0.22414 0.29694 0.31441 0.33692 Eigenvalues --- 0.33866 0.34027 0.34180 0.34235 0.34587 Eigenvalues --- 0.34853 0.35104 0.35331 0.35450 0.35887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94576 0.05411 0.00013 Iteration 1 RMS(Cart)= 0.00021888 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88603 0.00000 -0.00001 0.00002 0.00001 2.88604 R2 2.06850 0.00001 0.00000 0.00001 0.00002 2.06852 R3 2.06791 -0.00001 0.00000 -0.00001 -0.00002 2.06789 R4 2.06777 0.00000 0.00000 -0.00001 -0.00001 2.06776 R5 2.91601 -0.00003 0.00000 -0.00011 -0.00011 2.91590 R6 2.07261 0.00000 0.00000 -0.00001 -0.00001 2.07260 R7 2.07035 0.00002 0.00000 0.00006 0.00006 2.07041 R8 2.88608 -0.00001 0.00001 -0.00005 -0.00004 2.88603 R9 2.07262 -0.00001 0.00001 -0.00002 -0.00002 2.07261 R10 2.07042 0.00000 -0.00001 0.00001 0.00000 2.07042 R11 2.06778 -0.00001 -0.00001 -0.00001 -0.00002 2.06776 R12 2.06851 0.00000 0.00000 0.00001 0.00001 2.06851 R13 2.06787 0.00001 0.00000 0.00002 0.00002 2.06789 A1 1.93137 0.00001 0.00003 0.00004 0.00007 1.93144 A2 1.93436 -0.00001 -0.00002 -0.00006 -0.00007 1.93429 A3 1.94855 -0.00001 -0.00001 -0.00004 -0.00006 1.94849 A4 1.88005 0.00000 0.00000 0.00002 0.00003 1.88007 A5 1.88353 0.00000 0.00000 0.00003 0.00003 1.88355 A6 1.88354 0.00001 0.00000 0.00002 0.00001 1.88355 A7 1.96960 0.00002 -0.00002 0.00017 0.00016 1.96975 A8 1.90180 0.00004 -0.00001 -0.00004 -0.00005 1.90175 A9 1.90663 -0.00006 0.00001 -0.00002 -0.00001 1.90661 A10 1.91037 -0.00001 0.00000 -0.00005 -0.00004 1.91033 A11 1.92362 0.00000 -0.00002 0.00002 0.00000 1.92362 A12 1.84773 0.00000 0.00004 -0.00011 -0.00007 1.84766 A13 1.96969 0.00001 -0.00001 0.00009 0.00007 1.96977 A14 1.91030 0.00000 0.00004 -0.00002 0.00003 1.91032 A15 1.92364 0.00000 -0.00002 -0.00001 -0.00003 1.92361 A16 1.90170 0.00005 -0.00001 0.00007 0.00006 1.90176 A17 1.90674 -0.00006 -0.00003 -0.00009 -0.00013 1.90661 A18 1.84766 0.00000 0.00003 -0.00004 -0.00001 1.84766 A19 1.94849 0.00000 -0.00001 -0.00002 -0.00002 1.94847 A20 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A21 1.93424 0.00001 0.00001 0.00004 0.00005 1.93429 A22 1.88357 0.00000 -0.00001 0.00000 0.00000 1.88356 A23 1.88357 0.00000 0.00000 0.00000 -0.00001 1.88356 A24 1.88011 0.00000 0.00001 -0.00004 -0.00003 1.88008 D1 -1.02568 -0.00002 -0.00006 -0.00015 -0.00022 -1.02590 D2 1.10018 0.00001 -0.00008 -0.00012 -0.00020 1.09998 D3 3.11123 0.00001 -0.00004 -0.00028 -0.00032 3.11091 D4 1.05889 -0.00002 -0.00005 -0.00013 -0.00019 1.05871 D5 -3.09843 0.00001 -0.00007 -0.00010 -0.00017 -3.09860 D6 -1.08739 0.00001 -0.00002 -0.00026 -0.00029 -1.08767 D7 -3.12396 -0.00002 -0.00008 -0.00018 -0.00026 -3.12422 D8 -0.99810 0.00001 -0.00009 -0.00015 -0.00024 -0.99834 D9 1.01294 0.00000 -0.00005 -0.00031 -0.00036 1.01259 D10 2.09439 0.00013 0.00000 0.00000 0.00000 2.09439 D11 -0.02651 0.00006 -0.00001 -0.00013 -0.00014 -0.02666 D12 -2.05178 0.00006 -0.00007 -0.00007 -0.00013 -2.05191 D13 -0.02663 0.00006 0.00002 -0.00004 -0.00001 -0.02664 D14 -2.14754 -0.00001 0.00001 -0.00017 -0.00016 -2.14769 D15 2.11039 -0.00001 -0.00004 -0.00010 -0.00015 2.11024 D16 -2.05200 0.00007 -0.00001 0.00011 0.00009 -2.05191 D17 2.11028 0.00000 -0.00003 -0.00002 -0.00005 2.11023 D18 0.08501 0.00000 -0.00008 0.00004 -0.00004 0.08498 D19 -3.12384 -0.00002 -0.00011 -0.00026 -0.00037 -3.12421 D20 -1.02552 -0.00003 -0.00012 -0.00026 -0.00038 -1.02590 D21 1.05910 -0.00003 -0.00011 -0.00028 -0.00038 1.05871 D22 -0.99808 0.00001 -0.00007 -0.00018 -0.00024 -0.99832 D23 1.10025 0.00001 -0.00008 -0.00018 -0.00026 1.09999 D24 -3.09833 0.00001 -0.00006 -0.00019 -0.00026 -3.09858 D25 1.01288 0.00001 -0.00005 -0.00024 -0.00029 1.01259 D26 3.11121 0.00001 -0.00006 -0.00024 -0.00030 3.11091 D27 -1.08736 0.00001 -0.00005 -0.00026 -0.00030 -1.08767 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.261067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0968 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0946 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.6595 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8307 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6435 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7187 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9182 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.9187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8496 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9652 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.2416 -DE/DX = -0.0001 ! ! A10 A(3,2,10) 109.456 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.2152 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8673 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.855 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.452 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.2166 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.9593 -DE/DX = 0.0001 ! ! A17 A(4,3,9) 109.2479 -DE/DX = -0.0001 ! ! A18 A(8,3,9) 105.8634 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6404 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.6622 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8237 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9204 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.9204 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7226 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -58.7671 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 63.0359 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 178.2601 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 60.6702 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -177.5269 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) -62.3026 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -178.9899 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -57.1869 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 58.0373 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 119.9999 -DE/DX = 0.0001 ! ! D11 D(1,2,3,8) -1.5191 -DE/DX = 0.0001 ! ! D12 D(1,2,3,9) -117.5581 -DE/DX = 0.0001 ! ! D13 D(10,2,3,4) -1.5257 -DE/DX = 0.0001 ! ! D14 D(10,2,3,8) -123.0447 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 120.9163 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -117.571 -DE/DX = 0.0001 ! ! D17 D(11,2,3,8) 120.91 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 4.871 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9831 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.7578 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.6817 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -57.1858 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 63.0395 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.521 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 58.0339 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.2592 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.3013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02585067 RMS(Int)= 0.01768628 Iteration 2 RMS(Cart)= 0.00045707 RMS(Int)= 0.01768427 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.01768427 Iteration 1 RMS(Cart)= 0.01688716 RMS(Int)= 0.01162058 Iteration 2 RMS(Cart)= 0.01105738 RMS(Int)= 0.01286346 Iteration 3 RMS(Cart)= 0.00724971 RMS(Int)= 0.01478498 Iteration 4 RMS(Cart)= 0.00475767 RMS(Int)= 0.01636522 Iteration 5 RMS(Cart)= 0.00312428 RMS(Int)= 0.01750308 Iteration 6 RMS(Cart)= 0.00205256 RMS(Int)= 0.01828559 Iteration 7 RMS(Cart)= 0.00134887 RMS(Int)= 0.01881299 Iteration 8 RMS(Cart)= 0.00088660 RMS(Int)= 0.01916484 Iteration 9 RMS(Cart)= 0.00058283 RMS(Int)= 0.01939827 Iteration 10 RMS(Cart)= 0.00038317 RMS(Int)= 0.01955261 Iteration 11 RMS(Cart)= 0.00025192 RMS(Int)= 0.01965446 Iteration 12 RMS(Cart)= 0.00016563 RMS(Int)= 0.01972158 Iteration 13 RMS(Cart)= 0.00010890 RMS(Int)= 0.01976578 Iteration 14 RMS(Cart)= 0.00007161 RMS(Int)= 0.01979487 Iteration 15 RMS(Cart)= 0.00004708 RMS(Int)= 0.01981401 Iteration 16 RMS(Cart)= 0.00003096 RMS(Int)= 0.01982660 Iteration 17 RMS(Cart)= 0.00002036 RMS(Int)= 0.01983489 Iteration 18 RMS(Cart)= 0.00001338 RMS(Int)= 0.01984033 Iteration 19 RMS(Cart)= 0.00000880 RMS(Int)= 0.01984391 Iteration 20 RMS(Cart)= 0.00000579 RMS(Int)= 0.01984627 Iteration 21 RMS(Cart)= 0.00000381 RMS(Int)= 0.01984782 Iteration 22 RMS(Cart)= 0.00000250 RMS(Int)= 0.01984884 Iteration 23 RMS(Cart)= 0.00000165 RMS(Int)= 0.01984950 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.01984995 Iteration 25 RMS(Cart)= 0.00000071 RMS(Int)= 0.01985023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506431 -0.596559 0.103954 2 6 0 0.304398 0.320180 1.018204 3 6 0 1.629674 -0.320186 1.481445 4 6 0 2.833486 0.596579 1.271515 5 1 0 3.760766 0.130944 1.618926 6 1 0 2.954819 0.838143 0.210515 7 1 0 2.705358 1.537867 1.815083 8 1 0 1.747240 -1.298887 1.000526 9 1 0 1.601437 -0.516363 2.558989 10 1 0 0.512020 1.298907 0.568830 11 1 0 -0.344826 0.516282 1.878683 12 1 0 0.059668 -0.838055 -0.801593 13 1 0 -0.744811 -1.537891 0.608908 14 1 0 -1.448230 -0.130961 -0.201970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527648 0.000000 3 C 2.556718 1.543054 0.000000 4 C 3.733875 2.556726 1.527643 0.000000 5 H 4.586216 3.513283 2.182653 1.094239 0.000000 6 H 3.748331 2.818755 2.170945 1.094896 1.770113 7 H 4.218925 2.807559 2.172734 1.094489 1.769688 8 H 2.525103 2.168752 1.096795 2.201398 2.545805 9 H 3.236779 2.180856 1.095620 2.100993 2.442422 10 H 2.201396 1.096791 2.168751 2.525120 3.608488 11 H 2.100999 1.095616 2.180855 3.236783 4.131809 12 H 1.094898 2.170958 2.818753 3.748335 4.527251 13 H 1.094490 2.172738 2.807544 4.218912 4.909722 14 H 1.094238 2.182672 3.513287 4.586236 5.524301 6 7 8 9 10 6 H 0.000000 7 H 1.768186 0.000000 8 H 2.578617 3.103009 0.000000 9 H 3.030125 2.447836 1.749973 0.000000 10 H 2.511565 2.533965 2.908722 2.905644 0.000000 11 H 3.711340 3.217345 2.905640 2.305887 1.749973 12 H 3.495126 4.414938 2.511553 3.711340 2.578621 13 H 4.414920 4.776904 2.533932 3.217330 3.103007 14 H 4.527268 4.909765 3.608474 4.131815 2.545827 11 12 13 14 11 H 0.000000 12 H 3.030136 0.000000 13 H 2.447844 1.768182 0.000000 14 H 2.442446 1.770109 1.769681 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2559614 3.7380807 3.6644871 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7747484207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.94D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.007200 -0.001655 -0.020593 Rot= 1.000000 0.000102 0.000001 -0.000312 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160189. 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) = -157.290283371 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041231243D-01 E2= -0.6024036716D-01 alpha-beta T2 = 0.1358183557D+00 E2= -0.4078943199D+00 beta-beta T2 = 0.2041231243D-01 E2= -0.6024036716D-01 ANorm= 0.1084731755D+01 E2 = -0.5283750543D+00 EUMP2 = -0.15781865842512D+03 IDoAtm=11111111111111 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=6142072. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=2.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.31D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.76D-06 Max=6.51D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.05D-08 Max=4.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.82D-09 Max=7.55D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-09 Max=8.85D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.10D-10 Max=1.23D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.88D-11 Max=1.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003806772 0.003252202 -0.006917396 2 6 -0.004951825 -0.004971470 0.008333553 3 6 -0.001321448 0.004965909 0.009608367 4 6 0.001332427 -0.003254175 -0.007783090 5 1 -0.000047607 0.000043482 0.000011691 6 1 0.001029021 0.000780039 0.000015384 7 1 -0.001008856 -0.000891746 0.000139001 8 1 0.005065575 0.002699009 -0.002093898 9 1 -0.004801835 -0.004039791 0.000189452 10 1 -0.002657264 -0.002696002 -0.004794228 11 1 0.003636220 0.004040174 0.003141467 12 1 -0.000813973 -0.000778659 -0.000627485 13 1 0.000702858 0.000892379 0.000737562 14 1 0.000029935 -0.000041349 0.000039621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009608367 RMS 0.003598106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006464549 RMS 0.002161359 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00423 0.01317 0.03708 0.04263 Eigenvalues --- 0.04539 0.05451 0.05540 0.05572 0.05635 Eigenvalues --- 0.07579 0.08600 0.10547 0.12332 0.13466 Eigenvalues --- 0.15312 0.15919 0.16251 0.16452 0.16690 Eigenvalues --- 0.21065 0.22513 0.29706 0.31467 0.33690 Eigenvalues --- 0.33870 0.34027 0.34178 0.34237 0.34591 Eigenvalues --- 0.34848 0.35104 0.35329 0.35445 0.35889 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.47855565D-03 EMin= 3.02148412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03967546 RMS(Int)= 0.00160068 Iteration 2 RMS(Cart)= 0.00153829 RMS(Int)= 0.00048578 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00048578 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000237 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88684 0.00008 0.00000 -0.00086 -0.00086 2.88598 R2 2.06906 0.00027 0.00000 -0.00091 -0.00091 2.06814 R3 2.06829 -0.00058 0.00000 -0.00020 -0.00020 2.06809 R4 2.06781 -0.00005 0.00000 -0.00010 -0.00010 2.06771 R5 2.91595 0.00011 0.00000 0.00015 0.00015 2.91610 R6 2.07263 -0.00094 0.00000 -0.00017 -0.00017 2.07247 R7 2.07041 0.00104 0.00000 0.00023 0.00023 2.07065 R8 2.88683 0.00008 0.00000 -0.00165 -0.00165 2.88517 R9 2.07264 -0.00095 0.00000 -0.00005 -0.00005 2.07259 R10 2.07042 0.00103 0.00000 0.00061 0.00061 2.07103 R11 2.06781 -0.00006 0.00000 0.00004 0.00004 2.06785 R12 2.06905 0.00027 0.00000 -0.00081 -0.00081 2.06824 R13 2.06828 -0.00058 0.00000 -0.00027 -0.00027 2.06801 A1 1.93147 0.00221 0.00000 -0.00046 -0.00046 1.93101 A2 1.93437 -0.00217 0.00000 -0.00030 -0.00030 1.93407 A3 1.94852 0.00000 0.00000 0.00001 0.00001 1.94852 A4 1.88019 -0.00002 0.00000 -0.00004 -0.00004 1.88015 A5 1.88350 -0.00072 0.00000 0.00087 0.00087 1.88437 A6 1.88334 0.00070 0.00000 -0.00005 -0.00005 1.88330 A7 1.96761 0.00022 0.00000 0.00374 0.00283 1.97044 A8 1.97227 -0.00580 0.00000 -0.06598 -0.06568 1.90659 A9 1.83685 0.00558 0.00000 0.06499 0.06520 1.90205 A10 1.90789 0.00318 0.00000 0.00525 0.00425 1.91214 A11 1.92563 -0.00305 0.00000 -0.00432 -0.00542 1.92021 A12 1.84859 -0.00020 0.00000 -0.00144 -0.00024 1.84836 A13 1.96763 0.00022 0.00000 0.00378 0.00285 1.97048 A14 1.90789 0.00318 0.00000 0.00476 0.00375 1.91164 A15 1.92563 -0.00305 0.00000 -0.00395 -0.00508 1.92054 A16 1.97227 -0.00580 0.00000 -0.06589 -0.06559 1.90668 A17 1.83684 0.00558 0.00000 0.06590 0.06610 1.90294 A18 1.84858 -0.00020 0.00000 -0.00235 -0.00113 1.84745 A19 1.94850 0.00000 0.00000 0.00010 0.00010 1.94860 A20 1.93146 0.00221 0.00000 -0.00001 -0.00001 1.93145 A21 1.93437 -0.00217 0.00000 -0.00076 -0.00076 1.93361 A22 1.88350 -0.00072 0.00000 0.00082 0.00082 1.88432 A23 1.88336 0.00069 0.00000 -0.00010 -0.00010 1.88325 A24 1.88020 -0.00002 0.00000 -0.00001 -0.00001 1.88019 D1 -1.05758 0.00026 0.00000 0.01996 0.01998 -1.03760 D2 1.11667 0.00007 0.00000 -0.02282 -0.02216 1.09451 D3 3.12585 0.00026 0.00000 -0.01876 -0.01944 3.10641 D4 1.02725 0.00026 0.00000 0.01942 0.01944 1.04669 D5 -3.08169 0.00008 0.00000 -0.02336 -0.02270 -3.10439 D6 -1.07251 0.00026 0.00000 -0.01930 -0.01998 -1.09249 D7 3.12732 -0.00034 0.00000 0.01917 0.01918 -3.13669 D8 -0.98162 -0.00052 0.00000 -0.02362 -0.02295 -1.00457 D9 1.02756 -0.00033 0.00000 -0.01955 -0.02023 1.00733 D10 2.26892 -0.00646 0.00000 0.00000 0.00000 2.26892 D11 0.05982 -0.00148 0.00000 0.08022 0.08033 0.14015 D12 -1.96628 -0.00134 0.00000 0.08254 0.08243 -1.88386 D13 0.05983 -0.00148 0.00000 0.07998 0.08010 0.13993 D14 -2.14927 0.00351 0.00000 0.16020 0.16043 -1.98884 D15 2.10781 0.00365 0.00000 0.16252 0.16253 2.27034 D16 -1.96628 -0.00134 0.00000 0.08112 0.08101 -1.88527 D17 2.10779 0.00365 0.00000 0.16134 0.16135 2.26914 D18 0.08169 0.00378 0.00000 0.16366 0.16344 0.24513 D19 3.12732 -0.00034 0.00000 0.01961 0.01963 -3.13623 D20 -1.05758 0.00026 0.00000 0.02070 0.02073 -1.03686 D21 1.02725 0.00026 0.00000 0.02018 0.02021 1.04746 D22 -0.98160 -0.00052 0.00000 -0.02374 -0.02307 -1.00467 D23 1.11668 0.00007 0.00000 -0.02264 -0.02197 1.09470 D24 -3.08167 0.00008 0.00000 -0.02316 -0.02249 -3.10416 D25 1.02757 -0.00033 0.00000 -0.02018 -0.02087 1.00669 D26 3.12585 0.00026 0.00000 -0.01908 -0.01978 3.10607 D27 -1.07250 0.00026 0.00000 -0.01960 -0.02030 -1.09280 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.131710 0.001800 NO RMS Displacement 0.039714 0.001200 NO Predicted change in Energy=-2.012775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509832 -0.601468 0.114321 2 6 0 0.299820 0.317150 1.026971 3 6 0 1.627920 -0.316648 1.491428 4 6 0 2.829681 0.601384 1.281646 5 1 0 3.760206 0.130187 1.612548 6 1 0 2.939227 0.858486 0.223460 7 1 0 2.707880 1.534436 1.840369 8 1 0 1.793334 -1.257518 0.952629 9 1 0 1.564838 -0.586061 2.551865 10 1 0 0.505715 1.257866 0.502170 11 1 0 -0.311730 0.585581 1.895646 12 1 0 0.063797 -0.858197 -0.781661 13 1 0 -0.762378 -1.534759 0.627026 14 1 0 -1.443912 -0.130438 -0.206405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527195 0.000000 3 C 2.558814 1.543136 0.000000 4 C 3.736556 2.558485 1.526768 0.000000 5 H 4.584018 3.514559 2.181966 1.094258 0.000000 6 H 3.746917 2.811609 2.169841 1.094467 1.770308 7 H 4.230248 2.818182 2.171309 1.094345 1.769522 8 H 2.537269 2.171564 1.096770 2.153552 2.495957 9 H 3.200954 2.177466 1.095942 2.150189 2.492984 10 H 2.153807 1.096702 2.171881 2.537591 3.618883 11 H 2.149756 1.095740 2.177073 3.200892 4.107090 12 H 1.094415 2.169862 2.811884 3.746696 4.513600 13 H 1.094385 2.172047 2.818600 4.230192 4.919051 14 H 1.094185 2.182235 3.514749 4.584043 5.518999 6 7 8 9 10 6 H 0.000000 7 H 1.767717 0.000000 8 H 2.514405 3.069118 0.000000 9 H 3.065474 2.511828 1.749463 0.000000 10 H 2.481767 2.591678 2.861475 2.953482 0.000000 11 H 3.665979 3.165663 2.952556 2.307568 1.749845 12 H 3.496480 4.426162 2.481637 3.666003 2.514208 13 H 4.426327 4.789034 2.591243 3.165590 3.069594 14 H 4.513830 4.919193 3.618485 4.107093 2.496099 11 12 13 14 11 H 0.000000 12 H 3.064881 0.000000 13 H 2.511637 1.767683 0.000000 14 H 2.492617 1.770237 1.769524 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2590949 3.7364749 3.6639048 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7760568755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.93D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003746 -0.003211 0.010892 Rot= 1.000000 0.000246 0.000004 -0.000602 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160245. 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) = -157.292439128 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040723747D-01 E2= -0.6022815285D-01 alpha-beta T2 = 0.1357332348D+00 E2= -0.4077696040D+00 beta-beta T2 = 0.2040723747D-01 E2= -0.6022815285D-01 ANorm= 0.1084687840D+01 E2 = -0.5282259097D+00 EUMP2 = -0.15782066503791D+03 IDoAtm=11111111111111 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=6142078. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.51D-06 Max=6.64D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-06 Max=1.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.29D-07 Max=2.95D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.47D-08 Max=3.84D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.04D-09 Max=8.18D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-09 Max=6.55D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-10 Max=1.40D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012817 -0.000141625 0.000346059 2 6 0.000160551 -0.000484199 0.000509538 3 6 -0.000618508 0.000150214 0.000229516 4 6 -0.000034835 0.000244989 0.000333294 5 1 -0.000058925 0.000043020 0.000044360 6 1 0.000061670 -0.000018817 0.000012719 7 1 0.000042510 0.000082909 -0.000048783 8 1 0.000398001 0.000426294 -0.000615258 9 1 -0.000482819 -0.000664836 -0.000255662 10 1 0.000081715 -0.000394781 -0.000699115 11 1 0.000490478 0.000814913 0.000190845 12 1 -0.000059562 -0.000009002 -0.000074500 13 1 0.000025445 -0.000030755 -0.000036003 14 1 -0.000018537 -0.000018324 0.000062990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814913 RMS 0.000322965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794928 RMS 0.000219743 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 19 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= -2.01D-03 DEPred=-2.01D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 4.0363D+00 1.1861D+00 Trust test= 9.97D-01 RLast= 3.95D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00423 0.01351 0.03716 0.04245 Eigenvalues --- 0.04499 0.05455 0.05542 0.05571 0.05639 Eigenvalues --- 0.07577 0.08604 0.10384 0.12337 0.13456 Eigenvalues --- 0.15301 0.15925 0.16242 0.16449 0.16659 Eigenvalues --- 0.21137 0.22425 0.29703 0.31452 0.33693 Eigenvalues --- 0.33866 0.34027 0.34180 0.34234 0.34588 Eigenvalues --- 0.34857 0.35101 0.35329 0.35429 0.35923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55349736D-05 EMin= 3.01853921D-03 Quartic linear search produced a step of 0.18022. Iteration 1 RMS(Cart)= 0.00976003 RMS(Int)= 0.00014328 Iteration 2 RMS(Cart)= 0.00008831 RMS(Int)= 0.00011105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011105 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88598 -0.00004 -0.00015 -0.00032 -0.00048 2.88551 R2 2.06814 0.00003 -0.00016 0.00000 -0.00016 2.06798 R3 2.06809 0.00000 -0.00004 0.00032 0.00029 2.06837 R4 2.06771 -0.00001 -0.00002 0.00001 0.00000 2.06771 R5 2.91610 -0.00079 0.00003 -0.00279 -0.00276 2.91334 R6 2.07247 0.00001 -0.00003 0.00078 0.00075 2.07322 R7 2.07065 0.00008 0.00004 -0.00032 -0.00028 2.07037 R8 2.88517 0.00017 -0.00030 0.00081 0.00051 2.88568 R9 2.07259 0.00000 -0.00001 0.00068 0.00067 2.07326 R10 2.07103 -0.00006 0.00011 -0.00071 -0.00060 2.07043 R11 2.06785 -0.00006 0.00001 -0.00014 -0.00013 2.06771 R12 2.06824 -0.00001 -0.00015 -0.00011 -0.00026 2.06799 R13 2.06801 0.00004 -0.00005 0.00038 0.00033 2.06835 A1 1.93101 0.00011 -0.00008 -0.00218 -0.00227 1.92874 A2 1.93407 0.00002 -0.00005 0.00315 0.00310 1.93717 A3 1.94852 -0.00005 0.00000 -0.00028 -0.00028 1.94825 A4 1.88015 -0.00005 -0.00001 -0.00022 -0.00022 1.87993 A5 1.88437 -0.00003 0.00016 -0.00003 0.00013 1.88450 A6 1.88330 -0.00001 -0.00001 -0.00048 -0.00049 1.88281 A7 1.97044 -0.00007 0.00051 -0.00016 0.00012 1.97056 A8 1.90659 -0.00007 -0.01184 -0.00017 -0.01196 1.89462 A9 1.90205 0.00026 0.01175 0.00190 0.01368 1.91573 A10 1.91214 0.00007 0.00077 -0.00530 -0.00477 1.90737 A11 1.92021 -0.00018 -0.00098 0.00448 0.00324 1.92345 A12 1.84836 -0.00002 -0.00004 -0.00078 -0.00055 1.84781 A13 1.97048 -0.00002 0.00051 -0.00003 0.00025 1.97072 A14 1.91164 0.00009 0.00068 -0.00469 -0.00425 1.90739 A15 1.92054 -0.00020 -0.00092 0.00409 0.00291 1.92346 A16 1.90668 -0.00009 -0.01182 -0.00039 -0.01217 1.89451 A17 1.90294 0.00020 0.01191 0.00092 0.01286 1.91581 A18 1.84745 0.00003 -0.00020 0.00010 0.00017 1.84762 A19 1.94860 -0.00004 0.00002 -0.00034 -0.00032 1.94828 A20 1.93145 0.00005 0.00000 -0.00266 -0.00266 1.92879 A21 1.93361 0.00011 -0.00014 0.00354 0.00340 1.93701 A22 1.88432 -0.00001 0.00015 0.00003 0.00017 1.88450 A23 1.88325 -0.00004 -0.00002 -0.00043 -0.00045 1.88280 A24 1.88019 -0.00007 0.00000 -0.00017 -0.00017 1.88003 D1 -1.03760 -0.00007 0.00360 -0.00987 -0.00625 -1.04386 D2 1.09451 -0.00007 -0.00399 -0.01688 -0.02072 1.07379 D3 3.10641 0.00002 -0.00350 -0.01686 -0.02052 3.08590 D4 1.04669 -0.00005 0.00350 -0.00951 -0.00600 1.04068 D5 -3.10439 -0.00005 -0.00409 -0.01653 -0.02047 -3.12486 D6 -1.09249 0.00004 -0.00360 -0.01651 -0.02026 -1.11275 D7 -3.13669 -0.00007 0.00346 -0.00816 -0.00470 -3.14138 D8 -1.00457 -0.00008 -0.00414 -0.01518 -0.01917 -1.02374 D9 1.00733 0.00001 -0.00365 -0.01515 -0.01896 0.98837 D10 2.26892 0.00034 0.00000 0.00000 0.00001 2.26893 D11 0.14015 0.00041 0.01448 0.00390 0.01839 0.15854 D12 -1.88386 0.00044 0.01485 0.00414 0.01898 -1.86488 D13 0.13993 0.00042 0.01444 0.00414 0.01859 0.15852 D14 -1.98884 0.00049 0.02891 0.00803 0.03698 -1.95186 D15 2.27034 0.00052 0.02929 0.00828 0.03757 2.30790 D16 -1.88527 0.00050 0.01460 0.00559 0.02017 -1.86510 D17 2.26914 0.00057 0.02908 0.00948 0.03856 2.30770 D18 0.24513 0.00060 0.02946 0.00973 0.03915 0.28428 D19 -3.13623 -0.00009 0.00354 -0.00858 -0.00503 -3.14126 D20 -1.03686 -0.00010 0.00374 -0.01058 -0.00683 -1.04368 D21 1.04746 -0.00008 0.00364 -0.01022 -0.00657 1.04090 D22 -1.00467 -0.00006 -0.00416 -0.01488 -0.01889 -1.02356 D23 1.09470 -0.00007 -0.00396 -0.01688 -0.02069 1.07401 D24 -3.10416 -0.00005 -0.00405 -0.01652 -0.02042 -3.12459 D25 1.00669 0.00004 -0.00376 -0.01447 -0.01839 0.98831 D26 3.10607 0.00003 -0.00356 -0.01646 -0.02018 3.08588 D27 -1.09280 0.00005 -0.00366 -0.01610 -0.01992 -1.11272 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.035311 0.001800 NO RMS Displacement 0.009761 0.001200 NO Predicted change in Energy=-6.625520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510191 -0.602443 0.117873 2 6 0 0.298968 0.316298 1.030415 3 6 0 1.626185 -0.316178 1.494346 4 6 0 2.827859 0.602447 1.284698 5 1 0 3.757600 0.133237 1.620362 6 1 0 2.939148 0.852461 0.225138 7 1 0 2.705942 1.539494 1.837019 8 1 0 1.797475 -1.247004 0.939458 9 1 0 1.559665 -0.604365 2.549296 10 1 0 0.510686 1.247111 0.489683 11 1 0 -0.306285 0.604267 1.897054 12 1 0 0.062904 -0.852281 -0.780292 13 1 0 -0.758722 -1.539642 0.625713 14 1 0 -1.446666 -0.133401 -0.198750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526944 0.000000 3 C 2.557485 1.541675 0.000000 4 C 3.735749 2.557700 1.527038 0.000000 5 H 4.583965 3.513357 2.181921 1.094187 0.000000 6 H 3.745155 2.811848 2.168058 1.094331 1.770254 7 H 4.229287 2.817861 2.174124 1.094522 1.769318 8 H 2.532939 2.167420 1.097123 2.145077 2.492145 9 H 3.193136 2.178066 1.095625 2.159611 2.497577 10 H 2.145060 1.097100 2.167385 2.533166 3.614083 11 H 2.159447 1.095591 2.178035 3.193407 4.100438 12 H 1.094330 2.167940 2.811624 3.745049 4.514993 13 H 1.094536 2.174168 2.817653 4.229228 4.917826 14 H 1.094183 2.181815 3.513175 4.584066 5.519479 6 7 8 9 10 6 H 0.000000 7 H 1.767643 0.000000 8 H 2.494278 3.065208 0.000000 9 H 3.070346 2.533263 1.749604 0.000000 10 H 2.474502 2.592286 2.842311 2.961473 0.000000 11 H 3.659199 3.154642 2.961419 2.316890 1.749681 12 H 3.491390 4.422279 2.474284 3.658949 2.494151 13 H 4.422313 4.790849 2.591952 3.154335 3.065272 14 H 4.515193 4.918037 3.613873 4.100193 2.492184 11 12 13 14 11 H 0.000000 12 H 3.070181 0.000000 13 H 2.533249 1.767593 0.000000 14 H 2.497401 1.770249 1.769327 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2689559 3.7392993 3.6666436 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8115012312 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.90D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001340 -0.000758 0.003621 Rot= 1.000000 0.000025 -0.000004 -0.000145 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160273. 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) = -157.292485621 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2040947000D-01 E2= -0.6023737912D-01 alpha-beta T2 = 0.1357220842D+00 E2= -0.4077710282D+00 beta-beta T2 = 0.2040947000D-01 E2= -0.6023737912D-01 ANorm= 0.1084684758D+01 E2 = -0.5282457864D+00 EUMP2 = -0.15782073140783D+03 IDoAtm=11111111111111 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=6142110. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.29D-05 Max=3.29D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-06 Max=6.82D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.84D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.32D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.43D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.86D-09 Max=8.02D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.61D-10 Max=6.33D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-10 Max=1.29D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-11 Max=1.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000858732 -0.000695360 0.001390317 2 6 0.001133600 0.001107343 -0.001323650 3 6 -0.000003777 -0.001136082 -0.001735712 4 6 -0.000248586 0.000672694 0.001647659 5 1 0.000002191 0.000002573 -0.000001501 6 1 0.000001741 0.000005814 0.000001617 7 1 0.000002858 0.000001270 -0.000005817 8 1 -0.000042287 0.000027442 -0.000000416 9 1 0.000016845 -0.000006771 0.000005106 10 1 0.000022682 -0.000013504 0.000022779 11 1 -0.000019144 0.000031201 0.000009787 12 1 -0.000005758 -0.000005586 -0.000006682 13 1 0.000005405 0.000015256 0.000004038 14 1 -0.000007036 -0.000006290 -0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735712 RMS 0.000596735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630085 RMS 0.000348576 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 14 out of 19 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= -6.64D-05 DEPred=-6.63D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 4.0363D+00 3.4153D-01 Trust test= 1.00D+00 RLast= 1.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00423 0.01340 0.03704 0.04246 Eigenvalues --- 0.04499 0.05442 0.05552 0.05566 0.05640 Eigenvalues --- 0.07574 0.08608 0.10459 0.12337 0.13454 Eigenvalues --- 0.15300 0.15930 0.16241 0.16448 0.16663 Eigenvalues --- 0.21153 0.22405 0.29679 0.31429 0.33693 Eigenvalues --- 0.33867 0.34026 0.34181 0.34233 0.34587 Eigenvalues --- 0.34858 0.35098 0.35331 0.35420 0.35930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.01512412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00740 -0.00740 Iteration 1 RMS(Cart)= 0.00024518 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88551 0.00005 0.00000 0.00017 0.00016 2.88567 R2 2.06798 0.00000 0.00000 0.00001 0.00001 2.06799 R3 2.06837 -0.00001 0.00000 -0.00003 -0.00003 2.06834 R4 2.06771 0.00001 0.00000 0.00001 0.00001 2.06772 R5 2.91334 -0.00008 -0.00002 -0.00027 -0.00030 2.91305 R6 2.07322 -0.00002 0.00001 -0.00004 -0.00003 2.07319 R7 2.07037 0.00003 0.00000 0.00007 0.00007 2.07044 R8 2.88568 -0.00001 0.00000 -0.00004 -0.00004 2.88564 R9 2.07326 -0.00003 0.00000 -0.00006 -0.00006 2.07320 R10 2.07043 0.00001 0.00000 0.00002 0.00002 2.07045 R11 2.06771 0.00000 0.00000 0.00001 0.00000 2.06772 R12 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R13 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A1 1.92874 0.00001 -0.00002 0.00011 0.00010 1.92884 A2 1.93717 -0.00002 0.00002 -0.00018 -0.00016 1.93702 A3 1.94825 0.00002 0.00000 0.00008 0.00008 1.94833 A4 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A5 1.88450 -0.00001 0.00000 -0.00001 -0.00001 1.88449 A6 1.88281 0.00000 0.00000 -0.00001 -0.00002 1.88279 A7 1.97056 0.00005 0.00000 0.00028 0.00028 1.97084 A8 1.89462 0.00066 -0.00009 0.00007 -0.00002 1.89460 A9 1.91573 -0.00067 0.00010 -0.00004 0.00006 1.91579 A10 1.90737 -0.00006 -0.00004 -0.00032 -0.00035 1.90702 A11 1.92345 0.00003 0.00002 0.00020 0.00022 1.92367 A12 1.84781 0.00000 0.00000 -0.00022 -0.00022 1.84758 A13 1.97072 0.00002 0.00000 0.00012 0.00012 1.97085 A14 1.90739 -0.00006 -0.00003 -0.00034 -0.00038 1.90702 A15 1.92346 0.00004 0.00002 0.00020 0.00022 1.92367 A16 1.89451 0.00068 -0.00009 0.00022 0.00013 1.89464 A17 1.91581 -0.00067 0.00010 -0.00015 -0.00005 1.91576 A18 1.84762 0.00000 0.00000 -0.00005 -0.00005 1.84757 A19 1.94828 0.00000 0.00000 0.00003 0.00003 1.94830 A20 1.92879 0.00000 -0.00002 0.00004 0.00002 1.92881 A21 1.93701 0.00000 0.00003 0.00000 0.00003 1.93704 A22 1.88450 0.00000 0.00000 -0.00001 -0.00001 1.88449 A23 1.88280 0.00000 0.00000 0.00000 0.00000 1.88280 A24 1.88003 -0.00001 0.00000 -0.00007 -0.00007 1.87996 D1 -1.04386 -0.00028 -0.00005 0.00044 0.00039 -1.04347 D2 1.07379 0.00014 -0.00015 0.00026 0.00011 1.07389 D3 3.08590 0.00015 -0.00015 0.00001 -0.00014 3.08575 D4 1.04068 -0.00028 -0.00004 0.00040 0.00036 1.04104 D5 -3.12486 0.00014 -0.00015 0.00023 0.00008 -3.12478 D6 -1.11275 0.00014 -0.00015 -0.00002 -0.00017 -1.11292 D7 -3.14138 -0.00028 -0.00003 0.00032 0.00028 -3.14110 D8 -1.02374 0.00014 -0.00014 0.00014 0.00000 -1.02374 D9 0.98837 0.00014 -0.00014 -0.00011 -0.00025 0.98812 D10 2.26893 0.00163 0.00000 0.00000 0.00000 2.26893 D11 0.15854 0.00079 0.00014 -0.00011 0.00002 0.15857 D12 -1.86488 0.00080 0.00014 0.00004 0.00018 -1.86469 D13 0.15852 0.00080 0.00014 -0.00004 0.00009 0.15862 D14 -1.95186 -0.00004 0.00027 -0.00016 0.00012 -1.95175 D15 2.30790 -0.00003 0.00028 0.00000 0.00027 2.30818 D16 -1.86510 0.00082 0.00015 0.00029 0.00044 -1.86466 D17 2.30770 -0.00002 0.00029 0.00018 0.00047 2.30816 D18 0.28428 -0.00001 0.00029 0.00033 0.00062 0.28490 D19 -3.14126 -0.00028 -0.00004 0.00023 0.00020 -3.14106 D20 -1.04368 -0.00028 -0.00005 0.00027 0.00022 -1.04347 D21 1.04090 -0.00028 -0.00005 0.00021 0.00016 1.04106 D22 -1.02356 0.00013 -0.00014 0.00003 -0.00011 -1.02367 D23 1.07401 0.00013 -0.00015 0.00006 -0.00009 1.07393 D24 -3.12459 0.00013 -0.00015 0.00000 -0.00015 -3.12473 D25 0.98831 0.00015 -0.00014 0.00000 -0.00013 0.98817 D26 3.08588 0.00015 -0.00015 0.00004 -0.00011 3.08577 D27 -1.11272 0.00015 -0.00015 -0.00002 -0.00017 -1.11289 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-7.204120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.527 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.5086 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9919 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6264 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7122 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9738 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9049 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.554 -DE/DX = 0.0007 ! ! A9 A(1,2,11) 109.7632 -DE/DX = -0.0007 ! ! A10 A(3,2,10) 109.2842 -DE/DX = -0.0001 ! ! A11 A(3,2,11) 110.2055 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8715 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9142 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2856 -DE/DX = -0.0001 ! ! A15 A(2,3,9) 110.206 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5476 -DE/DX = 0.0007 ! ! A17 A(4,3,9) 109.7676 -DE/DX = -0.0007 ! ! A18 A(8,3,9) 105.8609 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.628 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.5113 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9827 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9737 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8767 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7176 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -59.8085 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) 61.5234 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 176.8088 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) 59.6268 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) -179.0413 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) -63.756 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) -179.9879 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -58.6559 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) 56.6294 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 130.0002 -DE/DX = 0.0016 ! ! D11 D(1,2,3,8) 9.0839 -DE/DX = 0.0008 ! ! D12 D(1,2,3,9) -106.8495 -DE/DX = 0.0008 ! ! D13 D(10,2,3,4) 9.0828 -DE/DX = 0.0008 ! ! D14 D(10,2,3,8) -111.8336 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 132.2331 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -106.8622 -DE/DX = 0.0008 ! ! D17 D(11,2,3,8) 132.2214 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 16.288 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.981 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -59.7987 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.6391 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -58.6457 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 61.5365 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -179.0257 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.6258 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.8081 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.7542 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02564704 RMS(Int)= 0.01768792 Iteration 2 RMS(Cart)= 0.00047283 RMS(Int)= 0.01768589 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.01768589 Iteration 1 RMS(Cart)= 0.01676417 RMS(Int)= 0.01162385 Iteration 2 RMS(Cart)= 0.01098231 RMS(Int)= 0.01286672 Iteration 3 RMS(Cart)= 0.00720300 RMS(Int)= 0.01478880 Iteration 4 RMS(Cart)= 0.00472829 RMS(Int)= 0.01636979 Iteration 5 RMS(Cart)= 0.00310559 RMS(Int)= 0.01750832 Iteration 6 RMS(Cart)= 0.00204056 RMS(Int)= 0.01829135 Iteration 7 RMS(Cart)= 0.00134111 RMS(Int)= 0.01881912 Iteration 8 RMS(Cart)= 0.00088155 RMS(Int)= 0.01917124 Iteration 9 RMS(Cart)= 0.00057954 RMS(Int)= 0.01940485 Iteration 10 RMS(Cart)= 0.00038102 RMS(Int)= 0.01955932 Iteration 11 RMS(Cart)= 0.00025051 RMS(Int)= 0.01966125 Iteration 12 RMS(Cart)= 0.00016471 RMS(Int)= 0.01972843 Iteration 13 RMS(Cart)= 0.00010830 RMS(Int)= 0.01977267 Iteration 14 RMS(Cart)= 0.00007121 RMS(Int)= 0.01980178 Iteration 15 RMS(Cart)= 0.00004682 RMS(Int)= 0.01982094 Iteration 16 RMS(Cart)= 0.00003079 RMS(Int)= 0.01983355 Iteration 17 RMS(Cart)= 0.00002024 RMS(Int)= 0.01984183 Iteration 18 RMS(Cart)= 0.00001331 RMS(Int)= 0.01984729 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.01985087 Iteration 20 RMS(Cart)= 0.00000576 RMS(Int)= 0.01985323 Iteration 21 RMS(Cart)= 0.00000378 RMS(Int)= 0.01985478 Iteration 22 RMS(Cart)= 0.00000249 RMS(Int)= 0.01985580 Iteration 23 RMS(Cart)= 0.00000164 RMS(Int)= 0.01985647 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.01985691 Iteration 25 RMS(Cart)= 0.00000071 RMS(Int)= 0.01985720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548179 -0.619557 0.142698 2 6 0 0.329172 0.327082 0.959556 3 6 0 1.646842 -0.327091 1.420137 4 6 0 2.841991 0.619579 1.327843 5 1 0 3.760268 0.146285 1.688511 6 1 0 3.006603 0.929599 0.291035 7 1 0 2.673612 1.522838 1.922996 8 1 0 1.801638 -1.257417 0.859630 9 1 0 1.579084 -0.619400 2.473883 10 1 0 0.557261 1.257423 0.424712 11 1 0 -0.274299 0.619337 1.826052 12 1 0 -0.031023 -0.929509 -0.770905 13 1 0 -0.787194 -1.522866 0.713080 14 1 0 -1.491207 -0.146303 -0.147216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527457 0.000000 3 C 2.556463 1.541536 0.000000 4 C 3.799115 2.556453 1.527443 0.000000 5 H 4.640988 3.512334 2.182357 1.094222 0.000000 6 H 3.880510 2.824639 2.168662 1.094615 1.770461 7 H 4.259020 2.802579 2.174710 1.094731 1.769380 8 H 2.538206 2.165359 1.097104 2.196513 2.548266 9 H 3.155894 2.179747 1.095634 2.107939 2.441443 10 H 2.196493 1.097095 2.165351 2.538205 3.618159 11 H 2.107972 1.095630 2.179742 3.155864 4.064533 12 H 1.094619 2.168699 2.824678 3.880545 4.645423 13 H 1.094729 2.174703 2.802559 4.258989 4.941351 14 H 1.094223 2.182388 3.512354 4.641011 5.570772 6 7 8 9 10 6 H 0.000000 7 H 1.768082 0.000000 8 H 2.560914 3.101759 0.000000 9 H 3.033485 2.467924 1.749974 0.000000 10 H 2.474796 2.606577 2.839374 2.960690 0.000000 11 H 3.635500 3.084784 2.960691 2.321462 1.749972 12 H 3.716339 4.537198 2.474836 3.635555 2.560908 13 H 4.537136 4.766276 2.606529 3.084793 3.101729 14 H 4.645420 4.941409 3.618168 4.064563 2.548287 11 12 13 14 11 H 0.000000 12 H 3.033528 0.000000 13 H 2.467954 1.768072 0.000000 14 H 2.441486 1.770462 1.769370 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4909266 3.6969696 3.5670138 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6446477619 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.81D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.007512 -0.001246 -0.021433 Rot= 1.000000 0.000073 0.000002 -0.000235 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160189. 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) = -157.291529944 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041501685D-01 E2= -0.6024618504D-01 alpha-beta T2 = 0.1357793589D+00 E2= -0.4078433577D+00 beta-beta T2 = 0.2041501685D-01 E2= -0.6024618504D-01 ANorm= 0.1084716273D+01 E2 = -0.5283357278D+00 EUMP2 = -0.15781986567160D+03 IDoAtm=11111111111111 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=6141958. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.34D-05 Max=3.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.63D-06 Max=6.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.07D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.55D-08 Max=4.26D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.38D-09 Max=7.88D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-09 Max=8.41D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-10 Max=1.28D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.85D-11 Max=1.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003149642 0.002112964 -0.005818353 2 6 -0.003714694 -0.003262311 0.007664917 3 6 -0.001877710 0.003253776 0.008318331 4 6 0.001166317 -0.002113736 -0.006518194 5 1 -0.000080426 0.000022232 -0.000039564 6 1 0.001045139 0.000823311 0.000075527 7 1 -0.001026999 -0.000926712 0.000040773 8 1 0.004971066 0.002920654 -0.001755186 9 1 -0.004790781 -0.003961925 -0.000329162 10 1 -0.002792840 -0.002913765 -0.004470085 11 1 0.003948722 0.003960796 0.002727314 12 1 -0.000863042 -0.000819483 -0.000588835 13 1 0.000776367 0.000924093 0.000672552 14 1 0.000089238 -0.000019894 0.000019965 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318331 RMS 0.003164171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114454 RMS 0.001974758 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00423 0.01336 0.03712 0.04260 Eigenvalues --- 0.04526 0.05441 0.05552 0.05568 0.05639 Eigenvalues --- 0.07573 0.08576 0.10500 0.12337 0.13465 Eigenvalues --- 0.15318 0.15929 0.16242 0.16450 0.16656 Eigenvalues --- 0.21091 0.22508 0.29692 0.31454 0.33691 Eigenvalues --- 0.33871 0.34027 0.34179 0.34235 0.34591 Eigenvalues --- 0.34853 0.35097 0.35328 0.35416 0.35932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37799844D-03 EMin= 3.02810569D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03907651 RMS(Int)= 0.00153596 Iteration 2 RMS(Cart)= 0.00146178 RMS(Int)= 0.00046304 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00046304 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000429 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000475 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88648 -0.00012 0.00000 -0.00062 -0.00062 2.88586 R2 2.06853 0.00032 0.00000 -0.00081 -0.00081 2.06772 R3 2.06874 -0.00058 0.00000 -0.00031 -0.00031 2.06842 R4 2.06778 -0.00009 0.00000 -0.00013 -0.00013 2.06766 R5 2.91308 -0.00058 0.00000 -0.00404 -0.00404 2.90905 R6 2.07321 -0.00087 0.00000 -0.00005 -0.00005 2.07316 R7 2.07044 0.00104 0.00000 0.00058 0.00058 2.07103 R8 2.88645 -0.00011 0.00000 -0.00137 -0.00137 2.88507 R9 2.07323 -0.00088 0.00000 0.00014 0.00014 2.07336 R10 2.07045 0.00104 0.00000 0.00082 0.00082 2.07127 R11 2.06778 -0.00009 0.00000 -0.00016 -0.00016 2.06762 R12 2.06852 0.00032 0.00000 -0.00084 -0.00084 2.06768 R13 2.06874 -0.00058 0.00000 -0.00032 -0.00032 2.06843 A1 1.92886 0.00226 0.00000 0.00096 0.00096 1.92983 A2 1.93709 -0.00221 0.00000 -0.00123 -0.00123 1.93586 A3 1.94837 -0.00003 0.00000 0.00010 0.00010 1.94848 A4 1.88007 -0.00003 0.00000 0.00001 0.00001 1.88008 A5 1.88442 -0.00074 0.00000 0.00031 0.00031 1.88473 A6 1.88258 0.00074 0.00000 -0.00015 -0.00015 1.88243 A7 1.96899 -0.00010 0.00000 0.00261 0.00173 1.97072 A8 1.96520 -0.00506 0.00000 -0.06334 -0.06311 1.90209 A9 1.84615 0.00511 0.00000 0.06535 0.06563 1.91177 A10 1.90478 0.00314 0.00000 0.00316 0.00215 1.90693 A11 1.92593 -0.00302 0.00000 -0.00658 -0.00761 1.91832 A12 1.84821 -0.00015 0.00000 0.00066 0.00181 1.85002 A13 1.96899 -0.00010 0.00000 0.00287 0.00200 1.97099 A14 1.90478 0.00314 0.00000 0.00328 0.00229 1.90708 A15 1.92593 -0.00303 0.00000 -0.00603 -0.00707 1.91886 A16 1.96523 -0.00506 0.00000 -0.06313 -0.06289 1.90234 A17 1.84612 0.00511 0.00000 0.06518 0.06543 1.91155 A18 1.84819 -0.00015 0.00000 -0.00039 0.00076 1.84895 A19 1.94835 -0.00003 0.00000 -0.00001 -0.00002 1.94833 A20 1.92883 0.00227 0.00000 0.00071 0.00071 1.92954 A21 1.93711 -0.00221 0.00000 -0.00108 -0.00108 1.93603 A22 1.88442 -0.00074 0.00000 0.00030 0.00030 1.88472 A23 1.88259 0.00074 0.00000 -0.00013 -0.00013 1.88246 A24 1.88009 -0.00003 0.00000 0.00023 0.00023 1.88032 D1 -1.07523 0.00001 0.00000 0.02086 0.02088 -1.05434 D2 1.09031 0.00015 0.00000 -0.02285 -0.02221 1.06810 D3 3.10100 0.00043 0.00000 -0.01550 -0.01615 3.08484 D4 1.00951 0.00003 0.00000 0.02071 0.02073 1.03024 D5 -3.10814 0.00016 0.00000 -0.02301 -0.02237 -3.13051 D6 -1.09745 0.00045 0.00000 -0.01565 -0.01631 -1.11376 D7 3.11037 -0.00056 0.00000 0.01975 0.01977 3.13014 D8 -1.00728 -0.00043 0.00000 -0.02397 -0.02333 -1.03061 D9 1.00341 -0.00014 0.00000 -0.01661 -0.01727 0.98614 D10 2.44346 -0.00504 0.00000 0.00000 0.00001 2.44347 D11 0.24500 -0.00076 0.00000 0.07805 0.07816 0.32315 D12 -1.77900 -0.00069 0.00000 0.08003 0.07992 -1.69908 D13 0.24505 -0.00076 0.00000 0.07861 0.07872 0.32376 D14 -1.95342 0.00352 0.00000 0.15666 0.15687 -1.79655 D15 2.30577 0.00358 0.00000 0.15865 0.15863 2.46441 D16 -1.77896 -0.00070 0.00000 0.07971 0.07959 -1.69937 D17 2.30576 0.00358 0.00000 0.15776 0.15774 2.46350 D18 0.28177 0.00365 0.00000 0.15974 0.15951 0.44127 D19 3.11040 -0.00056 0.00000 0.01971 0.01974 3.13015 D20 -1.07523 0.00002 0.00000 0.02057 0.02060 -1.05463 D21 1.00953 0.00003 0.00000 0.02063 0.02066 1.03018 D22 -1.00721 -0.00043 0.00000 -0.02347 -0.02284 -1.03006 D23 1.09034 0.00015 0.00000 -0.02262 -0.02199 1.06836 D24 -3.10809 0.00016 0.00000 -0.02256 -0.02193 -3.13002 D25 1.00346 -0.00014 0.00000 -0.01737 -0.01803 0.98543 D26 3.10102 0.00044 0.00000 -0.01651 -0.01717 3.08384 D27 -1.09742 0.00045 0.00000 -0.01646 -0.01712 -1.11453 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.126397 0.001800 NO RMS Displacement 0.039151 0.001200 NO Predicted change in Energy=-1.941821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550361 -0.623665 0.153344 2 6 0 0.325615 0.324530 0.969258 3 6 0 1.643557 -0.324041 1.429843 4 6 0 2.836928 0.623706 1.337628 5 1 0 3.759296 0.145380 1.680529 6 1 0 2.989438 0.949990 0.304434 7 1 0 2.674815 1.517080 1.948916 8 1 0 1.844042 -1.211466 0.816589 9 1 0 1.542172 -0.686286 2.459343 10 1 0 0.550888 1.211618 0.364377 11 1 0 -0.236070 0.686060 1.838102 12 1 0 -0.025993 -0.950125 -0.749823 13 1 0 -0.804079 -1.517067 0.732592 14 1 0 -1.485681 -0.145715 -0.153118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527130 0.000000 3 C 2.555876 1.539400 0.000000 4 C 3.798973 2.555757 1.526716 0.000000 5 H 4.636472 3.511149 2.181639 1.094139 0.000000 6 H 3.876777 2.815874 2.168201 1.094171 1.770231 7 H 4.267157 2.810808 2.173166 1.094564 1.769093 8 H 2.553149 2.165228 1.097177 2.150618 2.501124 9 H 3.114522 2.173042 1.096071 2.156552 2.492761 10 H 2.150709 1.097067 2.165039 2.553202 3.628086 11 H 2.156981 1.095940 2.172551 3.114110 4.034862 12 H 1.094189 2.168782 2.816083 3.876947 4.629812 13 H 1.094563 2.173407 2.810764 4.266838 4.948404 14 H 1.094156 2.182121 3.511367 4.636732 5.563882 6 7 8 9 10 6 H 0.000000 7 H 1.767739 0.000000 8 H 2.499225 3.068763 0.000000 9 H 3.068487 2.529473 1.750879 0.000000 10 H 2.453278 2.667422 2.783538 2.995592 0.000000 11 H 3.581299 3.029212 2.995156 2.330541 1.751394 12 H 3.716816 4.545839 2.453360 3.581550 2.499473 13 H 4.545378 4.773697 2.667019 3.029316 3.068752 14 H 4.629969 4.949056 3.628114 4.035476 2.501553 11 12 13 14 11 H 0.000000 12 H 3.068972 0.000000 13 H 2.529536 1.767596 0.000000 14 H 2.493659 1.770260 1.769087 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5001809 3.7002652 3.5716544 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6978684832 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003890 -0.002709 0.011046 Rot= 1.000000 0.000192 0.000006 -0.000534 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160161. 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) = -157.293576545 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041320738D-01 E2= -0.6024734245D-01 alpha-beta T2 = 0.1356812105D+00 E2= -0.4077267500D+00 beta-beta T2 = 0.2041320738D-01 E2= -0.6024734245D-01 ANorm= 0.1084669362D+01 E2 = -0.5282214349D+00 EUMP2 = -0.15782179798034D+03 IDoAtm=11111111111111 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=6141996. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=3.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.33D-05 Max=3.56D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.49D-06 Max=7.14D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-07 Max=2.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.26D-08 Max=3.80D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.69D-09 Max=7.61D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.62D-10 Max=6.67D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.00D-10 Max=1.28D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.57D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626548 -0.000437207 0.001578586 2 6 0.000902489 0.000388050 -0.000758295 3 6 -0.000328701 -0.000714563 -0.001049967 4 6 -0.000360781 0.000519698 0.001563785 5 1 -0.000027912 -0.000000222 0.000047649 6 1 0.000054439 0.000029255 -0.000033230 7 1 0.000017813 0.000068775 -0.000033740 8 1 0.000481163 0.000467936 -0.000419495 9 1 -0.000402156 -0.000648727 -0.000299191 10 1 -0.000135360 -0.000375485 -0.000597980 11 1 0.000414789 0.000738880 0.000004301 12 1 0.000001631 0.000016391 -0.000041785 13 1 -0.000001618 -0.000064311 -0.000026864 14 1 0.000010753 0.000011532 0.000066226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578586 RMS 0.000528736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534780 RMS 0.000372601 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-03 DEPred=-1.94D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1583D+00 Trust test= 9.95D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00423 0.01383 0.03712 0.04247 Eigenvalues --- 0.04502 0.05446 0.05549 0.05569 0.05639 Eigenvalues --- 0.07570 0.08591 0.10275 0.12337 0.13453 Eigenvalues --- 0.15309 0.15920 0.16233 0.16446 0.16656 Eigenvalues --- 0.21140 0.22416 0.29680 0.31432 0.33693 Eigenvalues --- 0.33863 0.34026 0.34181 0.34232 0.34588 Eigenvalues --- 0.34860 0.35098 0.35328 0.35407 0.35947 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35826848D-05 EMin= 3.02762081D-03 Quartic linear search produced a step of 0.16454. Iteration 1 RMS(Cart)= 0.00824201 RMS(Int)= 0.00011746 Iteration 2 RMS(Cart)= 0.00006747 RMS(Int)= 0.00009453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009453 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000251 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88586 -0.00019 -0.00010 -0.00068 -0.00078 2.88508 R2 2.06772 0.00003 -0.00013 0.00003 -0.00011 2.06761 R3 2.06842 0.00004 -0.00005 0.00040 0.00035 2.06877 R4 2.06766 -0.00002 -0.00002 -0.00005 -0.00007 2.06758 R5 2.90905 -0.00043 -0.00066 -0.00142 -0.00208 2.90696 R6 2.07316 0.00000 -0.00001 0.00063 0.00062 2.07377 R7 2.07103 0.00003 0.00010 -0.00033 -0.00023 2.07079 R8 2.88507 0.00004 -0.00023 0.00039 0.00016 2.88524 R9 2.07336 -0.00006 0.00002 0.00039 0.00042 2.07378 R10 2.07127 -0.00003 0.00014 -0.00057 -0.00043 2.07084 R11 2.06762 -0.00001 -0.00003 0.00000 -0.00002 2.06760 R12 2.06768 0.00005 -0.00014 0.00007 -0.00007 2.06762 R13 2.06843 0.00003 -0.00005 0.00035 0.00029 2.06872 A1 1.92983 0.00000 0.00016 -0.00270 -0.00255 1.92728 A2 1.93586 0.00008 -0.00020 0.00347 0.00327 1.93913 A3 1.94848 -0.00008 0.00002 -0.00060 -0.00058 1.94790 A4 1.88008 -0.00003 0.00000 -0.00008 -0.00008 1.88000 A5 1.88473 0.00003 0.00005 0.00020 0.00025 1.88498 A6 1.88243 0.00000 -0.00002 -0.00030 -0.00032 1.88211 A7 1.97072 -0.00008 0.00028 0.00011 0.00020 1.97092 A8 1.90209 0.00038 -0.01038 -0.00043 -0.01079 1.89130 A9 1.91177 -0.00032 0.01080 0.00060 0.01144 1.92321 A10 1.90693 0.00016 0.00035 -0.00339 -0.00324 1.90369 A11 1.91832 -0.00008 -0.00125 0.00471 0.00324 1.92155 A12 1.85002 -0.00006 0.00030 -0.00177 -0.00124 1.84878 A13 1.97099 -0.00007 0.00033 -0.00003 0.00010 1.97109 A14 1.90708 0.00016 0.00038 -0.00350 -0.00332 1.90375 A15 1.91886 -0.00015 -0.00116 0.00409 0.00270 1.92156 A16 1.90234 0.00035 -0.01035 -0.00096 -0.01128 1.89107 A17 1.91155 -0.00027 0.01077 0.00095 0.01176 1.92331 A18 1.84895 -0.00001 0.00012 -0.00066 -0.00030 1.84865 A19 1.94833 -0.00006 0.00000 -0.00050 -0.00051 1.94782 A20 1.92954 0.00007 0.00012 -0.00226 -0.00215 1.92740 A21 1.93603 0.00006 -0.00018 0.00313 0.00295 1.93898 A22 1.88472 0.00000 0.00005 0.00025 0.00029 1.88502 A23 1.88246 -0.00001 -0.00002 -0.00031 -0.00033 1.88214 A24 1.88032 -0.00006 0.00004 -0.00032 -0.00028 1.88004 D1 -1.05434 -0.00031 0.00344 -0.00764 -0.00419 -1.05853 D2 1.06810 0.00011 -0.00366 -0.01219 -0.01572 1.05237 D3 3.08484 0.00008 -0.00266 -0.01422 -0.01701 3.06783 D4 1.03024 -0.00029 0.00341 -0.00725 -0.00384 1.02640 D5 -3.13051 0.00013 -0.00368 -0.01181 -0.01537 3.13731 D6 -1.11376 0.00010 -0.00268 -0.01384 -0.01666 -1.13042 D7 3.13014 -0.00029 0.00325 -0.00566 -0.00240 3.12774 D8 -1.03061 0.00013 -0.00384 -0.01022 -0.01393 -1.04454 D9 0.98614 0.00010 -0.00284 -0.01225 -0.01522 0.97092 D10 2.44347 0.00153 0.00000 0.00000 0.00000 2.44346 D11 0.32315 0.00102 0.01286 0.00372 0.01659 0.33975 D12 -1.69908 0.00102 0.01315 0.00421 0.01734 -1.68174 D13 0.32376 0.00099 0.01295 0.00289 0.01585 0.33962 D14 -1.79655 0.00047 0.02581 0.00661 0.03245 -1.76410 D15 2.46441 0.00047 0.02610 0.00710 0.03320 2.49760 D16 -1.69937 0.00101 0.01310 0.00431 0.01739 -1.68199 D17 2.46350 0.00049 0.02595 0.00803 0.03398 2.49748 D18 0.44127 0.00050 0.02625 0.00852 0.03473 0.47600 D19 3.13015 -0.00031 0.00325 -0.00555 -0.00229 3.12785 D20 -1.05463 -0.00031 0.00339 -0.00711 -0.00371 -1.05834 D21 1.03018 -0.00030 0.00340 -0.00696 -0.00355 1.02663 D22 -1.03006 0.00010 -0.00376 -0.01070 -0.01434 -1.04439 D23 1.06836 0.00010 -0.00362 -0.01226 -0.01575 1.05260 D24 -3.13002 0.00011 -0.00361 -0.01211 -0.01560 3.13757 D25 0.98543 0.00013 -0.00297 -0.01150 -0.01460 0.97083 D26 3.08384 0.00013 -0.00283 -0.01306 -0.01602 3.06783 D27 -1.11453 0.00014 -0.00282 -0.01291 -0.01586 -1.13039 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.030569 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-5.184361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550656 -0.624529 0.156776 2 6 0 0.324872 0.323782 0.972264 3 6 0 1.642135 -0.323644 1.432724 4 6 0 2.835268 0.624520 1.340330 5 1 0 3.757058 0.146864 1.685675 6 1 0 2.988196 0.946321 0.305831 7 1 0 2.674160 1.520915 1.947727 8 1 0 1.848689 -1.200906 0.806603 9 1 0 1.538132 -0.702313 2.455789 10 1 0 0.553437 1.201093 0.353913 11 1 0 -0.231227 0.702236 1.837331 12 1 0 -0.025688 -0.946117 -0.747720 13 1 0 -0.802839 -1.521086 0.732151 14 1 0 -1.486969 -0.147137 -0.147379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526717 0.000000 3 C 2.554781 1.538299 0.000000 4 C 3.798079 2.554996 1.526801 0.000000 5 H 4.635620 3.510007 2.181344 1.094127 0.000000 6 H 3.874695 2.815134 2.166698 1.094135 1.770381 7 H 4.267302 2.811371 2.175477 1.094719 1.768998 8 H 2.551733 2.161975 1.097397 2.142518 2.496222 9 H 3.107177 2.173872 1.095842 2.165017 2.497561 10 H 2.142611 1.097394 2.161925 2.551903 3.626041 11 H 2.164857 1.095817 2.173850 3.107482 4.029622 12 H 1.094131 2.166537 2.814861 3.874523 4.628735 13 H 1.094746 2.175529 2.811150 4.267240 4.948123 14 H 1.094118 2.181314 3.509867 4.635781 5.562943 6 7 8 9 10 6 H 0.000000 7 H 1.767654 0.000000 8 H 2.481901 3.064617 0.000000 9 H 3.072947 2.547828 1.750673 0.000000 10 H 2.448524 2.672076 2.766262 3.001743 0.000000 11 H 3.573479 3.020545 3.001733 2.342196 1.750738 12 H 3.711440 4.543221 2.448291 3.573156 2.481833 13 H 4.543324 4.777124 2.671827 3.020176 3.064769 14 H 4.629054 4.948419 3.625896 4.029384 2.496452 11 12 13 14 11 H 0.000000 12 H 3.072752 0.000000 13 H 2.547808 1.767646 0.000000 14 H 2.497477 1.770345 1.768995 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5090184 3.7028144 3.5739485 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7285969658 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001172 -0.000749 0.003371 Rot= 1.000000 0.000046 -0.000008 -0.000116 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160189. 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) = -157.293610573 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041524683D-01 E2= -0.6025568546D-01 alpha-beta T2 = 0.1356711293D+00 E2= -0.4077275158D+00 beta-beta T2 = 0.2041524683D-01 E2= -0.6025568546D-01 ANorm= 0.1084666595D+01 E2 = -0.5282388867D+00 EUMP2 = -0.15782184945976D+03 IDoAtm=11111111111111 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=6141996. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=2.32D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.34D-05 Max=3.62D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-06 Max=7.29D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.74D-06 Max=1.10D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.14D-07 Max=2.65D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.31D-08 Max=4.29D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.63D-09 Max=7.24D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.25D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-11 Max=1.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336547 -0.000911350 0.002398348 2 6 0.001700702 0.001486752 -0.002280799 3 6 0.000147616 -0.001499912 -0.002849974 4 6 -0.000496233 0.000885936 0.002738126 5 1 0.000014457 0.000009019 -0.000004025 6 1 0.000005473 0.000004846 0.000007330 7 1 0.000001352 0.000002037 -0.000004660 8 1 -0.000049162 0.000015443 -0.000013882 9 1 0.000018224 0.000005674 0.000007467 10 1 0.000027304 -0.000017588 0.000013493 11 1 -0.000016177 0.000016076 0.000007133 12 1 -0.000014367 -0.000013629 -0.000004979 13 1 0.000013139 0.000020232 -0.000001688 14 1 -0.000015780 -0.000003536 -0.000011891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849974 RMS 0.000946209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651682 RMS 0.000566942 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 15 out of 19 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= -5.15D-05 DEPred=-5.18D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.0363D+00 2.8775D-01 Trust test= 9.93D-01 RLast= 9.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00423 0.01376 0.03699 0.04247 Eigenvalues --- 0.04502 0.05436 0.05558 0.05566 0.05642 Eigenvalues --- 0.07567 0.08597 0.10376 0.12340 0.13451 Eigenvalues --- 0.15309 0.15920 0.16231 0.16446 0.16653 Eigenvalues --- 0.21196 0.22411 0.29656 0.31431 0.33694 Eigenvalues --- 0.33869 0.34027 0.34182 0.34233 0.34587 Eigenvalues --- 0.34862 0.35096 0.35330 0.35399 0.35956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.36977466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00110 -0.00110 Iteration 1 RMS(Cart)= 0.00026391 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 0.00007 0.00000 0.00023 0.00023 2.88531 R2 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R3 2.06877 -0.00002 0.00000 -0.00005 -0.00005 2.06872 R4 2.06758 0.00002 0.00000 0.00004 0.00004 2.06763 R5 2.90696 -0.00010 0.00000 -0.00037 -0.00037 2.90659 R6 2.07377 -0.00002 0.00000 -0.00003 -0.00002 2.07375 R7 2.07079 0.00002 0.00000 0.00005 0.00005 2.07084 R8 2.88524 0.00002 0.00000 0.00005 0.00005 2.88529 R9 2.07378 -0.00001 0.00000 -0.00001 -0.00001 2.07377 R10 2.07084 0.00000 0.00000 0.00001 0.00001 2.07085 R11 2.06760 0.00001 0.00000 0.00002 0.00002 2.06763 R12 2.06762 0.00000 0.00000 -0.00001 -0.00001 2.06760 R13 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A1 1.92728 0.00003 0.00000 0.00020 0.00020 1.92748 A2 1.93913 -0.00003 0.00000 -0.00022 -0.00022 1.93891 A3 1.94790 0.00002 0.00000 0.00009 0.00009 1.94798 A4 1.88000 0.00000 0.00000 -0.00005 -0.00005 1.87995 A5 1.88498 -0.00002 0.00000 -0.00002 -0.00002 1.88496 A6 1.88211 0.00000 0.00000 0.00000 0.00000 1.88211 A7 1.97092 0.00008 0.00000 0.00037 0.00037 1.97129 A8 1.89130 0.00107 -0.00001 -0.00006 -0.00007 1.89122 A9 1.92321 -0.00108 0.00001 -0.00005 -0.00003 1.92318 A10 1.90369 -0.00007 0.00000 -0.00035 -0.00036 1.90333 A11 1.92155 0.00004 0.00000 0.00015 0.00015 1.92171 A12 1.84878 0.00000 0.00000 -0.00009 -0.00010 1.84868 A13 1.97109 0.00005 0.00000 0.00022 0.00022 1.97131 A14 1.90375 -0.00008 0.00000 -0.00043 -0.00043 1.90332 A15 1.92156 0.00005 0.00000 0.00015 0.00016 1.92172 A16 1.89107 0.00109 -0.00001 0.00020 0.00018 1.89125 A17 1.92331 -0.00109 0.00001 -0.00018 -0.00016 1.92314 A18 1.84865 0.00000 0.00000 0.00002 0.00002 1.84867 A19 1.94782 0.00002 0.00000 0.00012 0.00012 1.94795 A20 1.92740 0.00001 0.00000 0.00005 0.00004 1.92744 A21 1.93898 0.00000 0.00000 -0.00004 -0.00003 1.93895 A22 1.88502 -0.00001 0.00000 -0.00006 -0.00006 1.88496 A23 1.88214 -0.00001 0.00000 -0.00001 -0.00001 1.88213 A24 1.88004 -0.00001 0.00000 -0.00008 -0.00008 1.87996 D1 -1.05853 -0.00046 0.00000 0.00037 0.00037 -1.05816 D2 1.05237 0.00023 -0.00002 0.00012 0.00010 1.05248 D3 3.06783 0.00025 -0.00002 -0.00005 -0.00007 3.06776 D4 1.02640 -0.00047 0.00000 0.00029 0.00029 1.02669 D5 3.13731 0.00023 -0.00002 0.00004 0.00002 3.13733 D6 -1.13042 0.00024 -0.00002 -0.00013 -0.00015 -1.13057 D7 3.12774 -0.00047 0.00000 0.00021 0.00020 3.12794 D8 -1.04454 0.00022 -0.00002 -0.00005 -0.00006 -1.04460 D9 0.97092 0.00024 -0.00002 -0.00022 -0.00024 0.97068 D10 2.44346 0.00265 0.00000 0.00000 0.00000 2.44346 D11 0.33975 0.00129 0.00002 -0.00009 -0.00007 0.33967 D12 -1.68174 0.00131 0.00002 0.00005 0.00006 -1.68167 D13 0.33962 0.00130 0.00002 0.00009 0.00010 0.33972 D14 -1.76410 -0.00005 0.00004 -0.00001 0.00003 -1.76407 D15 2.49760 -0.00004 0.00004 0.00013 0.00017 2.49777 D16 -1.68199 0.00132 0.00002 0.00032 0.00034 -1.68165 D17 2.49748 -0.00004 0.00004 0.00023 0.00026 2.49775 D18 0.47600 -0.00002 0.00004 0.00036 0.00040 0.47640 D19 3.12785 -0.00047 0.00000 0.00016 0.00016 3.12801 D20 -1.05834 -0.00046 0.00000 0.00020 0.00020 -1.05814 D21 1.02663 -0.00047 0.00000 0.00011 0.00010 1.02673 D22 -1.04439 0.00022 -0.00002 -0.00011 -0.00012 -1.04451 D23 1.05260 0.00022 -0.00002 -0.00006 -0.00008 1.05252 D24 3.13757 0.00022 -0.00002 -0.00016 -0.00017 3.13740 D25 0.97083 0.00025 -0.00002 -0.00007 -0.00009 0.97074 D26 3.06783 0.00025 -0.00002 -0.00003 -0.00004 3.06778 D27 -1.13039 0.00025 -0.00002 -0.00012 -0.00014 -1.13053 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.036196D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5383 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5268 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.425 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1041 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6062 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7161 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.0012 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8369 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9255 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 108.3633 -DE/DX = 0.0011 ! ! A9 A(1,2,11) 110.1919 -DE/DX = -0.0011 ! ! A10 A(3,2,10) 109.0733 -DE/DX = -0.0001 ! ! A11 A(3,2,11) 110.0969 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9272 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9353 -DE/DX = 0.0001 ! ! A14 A(2,3,8) 109.077 -DE/DX = -0.0001 ! ! A15 A(2,3,9) 110.0972 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.3503 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 110.1973 -DE/DX = -0.0011 ! ! A18 A(8,3,9) 105.9197 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6021 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.4317 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0956 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.0036 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8384 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7184 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.6495 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) 60.2966 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 175.7738 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) 58.8085 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 179.7547 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) -64.7682 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 179.2062 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -59.8476 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) 55.6295 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 140.0002 -DE/DX = 0.0027 ! ! D11 D(1,2,3,8) 19.4661 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) -96.3564 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) 19.4586 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) -101.0756 -DE/DX = -0.0001 ! ! D15 D(10,2,3,9) 143.102 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -96.3707 -DE/DX = 0.0013 ! ! D17 D(11,2,3,8) 143.0952 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 27.2727 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.2127 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.6383 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.8216 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -59.8392 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.3098 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.7697 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.6245 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.7735 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -64.7666 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02543178 RMS(Int)= 0.01769180 Iteration 2 RMS(Cart)= 0.00048603 RMS(Int)= 0.01768975 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.01768975 Iteration 1 RMS(Cart)= 0.01664199 RMS(Int)= 0.01163085 Iteration 2 RMS(Cart)= 0.01091210 RMS(Int)= 0.01287389 Iteration 3 RMS(Cart)= 0.00716236 RMS(Int)= 0.01479735 Iteration 4 RMS(Cart)= 0.00470448 RMS(Int)= 0.01638019 Iteration 5 RMS(Cart)= 0.00309149 RMS(Int)= 0.01752050 Iteration 6 RMS(Cart)= 0.00203217 RMS(Int)= 0.01830502 Iteration 7 RMS(Cart)= 0.00133609 RMS(Int)= 0.01883397 Iteration 8 RMS(Cart)= 0.00087856 RMS(Int)= 0.01918698 Iteration 9 RMS(Cart)= 0.00057776 RMS(Int)= 0.01942125 Iteration 10 RMS(Cart)= 0.00037997 RMS(Int)= 0.01957620 Iteration 11 RMS(Cart)= 0.00024990 RMS(Int)= 0.01967849 Iteration 12 RMS(Cart)= 0.00016436 RMS(Int)= 0.01974591 Iteration 13 RMS(Cart)= 0.00010810 RMS(Int)= 0.01979033 Iteration 14 RMS(Cart)= 0.00007110 RMS(Int)= 0.01981957 Iteration 15 RMS(Cart)= 0.00004676 RMS(Int)= 0.01983882 Iteration 16 RMS(Cart)= 0.00003076 RMS(Int)= 0.01985148 Iteration 17 RMS(Cart)= 0.00002023 RMS(Int)= 0.01985981 Iteration 18 RMS(Cart)= 0.00001331 RMS(Int)= 0.01986529 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.01986890 Iteration 20 RMS(Cart)= 0.00000576 RMS(Int)= 0.01987127 Iteration 21 RMS(Cart)= 0.00000379 RMS(Int)= 0.01987283 Iteration 22 RMS(Cart)= 0.00000249 RMS(Int)= 0.01987386 Iteration 23 RMS(Cart)= 0.00000164 RMS(Int)= 0.01987453 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.01987498 Iteration 25 RMS(Cart)= 0.00000071 RMS(Int)= 0.01987527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583951 -0.637961 0.184490 2 6 0 0.354973 0.332085 0.898628 3 6 0 1.664605 -0.332071 1.356400 4 6 0 2.843942 0.637974 1.382830 5 1 0 3.753550 0.156509 1.754346 6 1 0 3.048996 1.017696 0.377098 7 1 0 2.632701 1.497753 2.027063 8 1 0 1.858330 -1.209130 0.725909 9 1 0 1.559398 -0.713311 2.378392 10 1 0 0.596196 1.209169 0.284792 11 1 0 -0.199427 0.713257 1.763625 12 1 0 -0.117790 -1.017600 -0.730009 13 1 0 -0.819977 -1.497799 0.819974 14 1 0 -1.526979 -0.156571 -0.091521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527272 0.000000 3 C 2.554005 1.538113 0.000000 4 C 3.848958 2.554014 1.527260 0.000000 5 H 4.680763 3.509046 2.181917 1.094175 0.000000 6 H 3.997073 2.828394 2.167358 1.094409 1.770551 7 H 4.278223 2.796460 2.176064 1.094933 1.769071 8 H 2.565951 2.159921 1.097397 2.194258 2.552354 9 H 3.068033 2.175590 1.095847 2.113568 2.441377 10 H 2.194241 1.097388 2.159922 2.565992 3.638210 11 H 2.113602 1.095843 2.175582 3.068023 3.992002 12 H 1.094413 2.167397 2.828423 3.997107 4.747401 13 H 1.094929 2.176044 2.796394 4.278158 4.952467 14 H 1.094175 2.181954 3.509057 4.680808 5.602609 6 7 8 9 10 6 H 0.000000 7 H 1.768089 0.000000 8 H 2.549138 3.101591 0.000000 9 H 3.036521 2.482784 1.750970 0.000000 10 H 2.461993 2.695578 2.763284 3.001142 0.000000 11 H 3.545051 2.950556 3.001131 2.346593 1.750969 12 H 3.923856 4.636123 2.461997 3.545096 2.549136 13 H 4.636033 4.727724 2.695460 2.950510 3.101555 14 H 4.747426 4.952587 3.638185 3.992011 2.552397 11 12 13 14 11 H 0.000000 12 H 3.036566 0.000000 13 H 2.482806 1.768079 0.000000 14 H 2.441426 1.770551 1.769058 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6377612 3.6682224 3.4963855 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5921644899 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.70D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.007779 -0.000852 -0.022174 Rot= 1.000000 0.000048 0.000003 -0.000161 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160017. 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) = -157.293156652 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042023587D-01 E2= -0.6026209743D-01 alpha-beta T2 = 0.1357155010D+00 E2= -0.4077769268D+00 beta-beta T2 = 0.2042023587D-01 E2= -0.6026209743D-01 ANorm= 0.1084691649D+01 E2 = -0.5283011216D+00 EUMP2 = -0.15782145777366D+03 IDoAtm=11111111111111 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=6141802. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-05 Max=3.63D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-06 Max=7.20D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.59D-06 Max=9.96D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.65D-07 Max=2.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.90D-08 Max=3.87D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.66D-09 Max=7.98D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-09 Max=7.21D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-10 Max=1.44D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.77D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002685694 0.001342705 -0.005134653 2 6 -0.002926161 -0.002199561 0.007258547 3 6 -0.002239374 0.002190447 0.007507285 4 6 0.001102215 -0.001343378 -0.005695209 5 1 -0.000088354 0.000001052 -0.000108581 6 1 0.001056726 0.000874541 0.000136097 7 1 -0.001035225 -0.000978483 -0.000074849 8 1 0.004856153 0.003063834 -0.001323695 9 1 -0.004718871 -0.003829526 -0.000814692 10 1 -0.002970574 -0.003057093 -0.004061604 11 1 0.004194295 0.003828886 0.002302395 12 1 -0.000909206 -0.000870536 -0.000548796 13 1 0.000854309 0.000975008 0.000587095 14 1 0.000138376 0.000002103 -0.000029339 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507285 RMS 0.002909419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826562 RMS 0.001874791 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00423 0.01369 0.03716 0.04260 Eigenvalues --- 0.04521 0.05435 0.05558 0.05566 0.05641 Eigenvalues --- 0.07567 0.08565 0.10418 0.12340 0.13462 Eigenvalues --- 0.15329 0.15919 0.16233 0.16448 0.16645 Eigenvalues --- 0.21142 0.22518 0.29671 0.31457 0.33692 Eigenvalues --- 0.33873 0.34027 0.34179 0.34235 0.34591 Eigenvalues --- 0.34856 0.35095 0.35326 0.35396 0.35958 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21204087D-03 EMin= 3.03286157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03802517 RMS(Int)= 0.00142376 Iteration 2 RMS(Cart)= 0.00134736 RMS(Int)= 0.00042686 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00042686 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000858 Iteration 4 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000950 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00001017 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001062 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88613 -0.00023 0.00000 -0.00020 -0.00020 2.88592 R2 2.06814 0.00037 0.00000 -0.00066 -0.00066 2.06748 R3 2.06912 -0.00061 0.00000 -0.00054 -0.00054 2.06858 R4 2.06769 -0.00011 0.00000 -0.00004 -0.00004 2.06765 R5 2.90661 -0.00101 0.00000 -0.00708 -0.00708 2.89953 R6 2.07376 -0.00082 0.00000 -0.00007 -0.00007 2.07369 R7 2.07084 0.00103 0.00000 0.00079 0.00079 2.07163 R8 2.88610 -0.00022 0.00000 -0.00094 -0.00094 2.88516 R9 2.07378 -0.00083 0.00000 0.00027 0.00027 2.07405 R10 2.07085 0.00103 0.00000 0.00108 0.00108 2.07193 R11 2.06769 -0.00011 0.00000 -0.00010 -0.00010 2.06759 R12 2.06813 0.00038 0.00000 -0.00071 -0.00071 2.06742 R13 2.06912 -0.00061 0.00000 -0.00044 -0.00044 2.06868 A1 1.92750 0.00231 0.00000 0.00238 0.00238 1.92988 A2 1.93897 -0.00225 0.00000 -0.00217 -0.00217 1.93681 A3 1.94804 -0.00005 0.00000 -0.00003 -0.00003 1.94802 A4 1.88009 -0.00003 0.00000 -0.00015 -0.00015 1.87994 A5 1.88487 -0.00076 0.00000 -0.00018 -0.00018 1.88469 A6 1.88191 0.00078 0.00000 0.00013 0.00013 1.88203 A7 1.96964 -0.00029 0.00000 0.00277 0.00197 1.97161 A8 1.96192 -0.00459 0.00000 -0.06085 -0.06065 1.90127 A9 1.85354 0.00482 0.00000 0.06387 0.06418 1.91772 A10 1.90120 0.00310 0.00000 0.00246 0.00154 1.90274 A11 1.92413 -0.00301 0.00000 -0.00869 -0.00964 1.91449 A12 1.84911 -0.00011 0.00000 0.00188 0.00294 1.85205 A13 1.96967 -0.00029 0.00000 0.00303 0.00224 1.97190 A14 1.90119 0.00311 0.00000 0.00234 0.00145 1.90264 A15 1.92414 -0.00301 0.00000 -0.00816 -0.00912 1.91502 A16 1.96195 -0.00459 0.00000 -0.06013 -0.05992 1.90203 A17 1.85351 0.00483 0.00000 0.06357 0.06385 1.91736 A18 1.84909 -0.00011 0.00000 0.00071 0.00176 1.85085 A19 1.94801 -0.00005 0.00000 0.00016 0.00016 1.94816 A20 1.92747 0.00232 0.00000 0.00181 0.00181 1.92928 A21 1.93901 -0.00226 0.00000 -0.00194 -0.00194 1.93707 A22 1.88488 -0.00077 0.00000 -0.00031 -0.00031 1.88456 A23 1.88192 0.00078 0.00000 0.00006 0.00005 1.88198 A24 1.88010 -0.00003 0.00000 0.00024 0.00024 1.88034 D1 -1.08998 -0.00013 0.00000 0.02210 0.02213 -1.06784 D2 1.06871 0.00020 0.00000 -0.02002 -0.01943 1.04928 D3 3.08319 0.00055 0.00000 -0.01128 -0.01190 3.07129 D4 0.99511 -0.00011 0.00000 0.02207 0.02211 1.01722 D5 -3.12938 0.00022 0.00000 -0.02004 -0.01946 3.13434 D6 -1.11491 0.00057 0.00000 -0.01131 -0.01193 -1.12683 D7 3.09618 -0.00069 0.00000 0.02073 0.02077 3.11695 D8 -1.02832 -0.00036 0.00000 -0.02138 -0.02080 -1.04911 D9 0.98616 -0.00001 0.00000 -0.01265 -0.01327 0.97290 D10 2.61799 -0.00420 0.00000 0.00000 0.00001 2.61800 D11 0.42609 -0.00036 0.00000 0.07444 0.07453 0.50062 D12 -1.59590 -0.00033 0.00000 0.07680 0.07668 -1.51922 D13 0.42613 -0.00037 0.00000 0.07548 0.07557 0.50171 D14 -1.76577 0.00346 0.00000 0.14992 0.15010 -1.61567 D15 2.49543 0.00350 0.00000 0.15228 0.15225 2.64768 D16 -1.59588 -0.00033 0.00000 0.07666 0.07654 -1.51934 D17 2.49541 0.00350 0.00000 0.15110 0.15107 2.64647 D18 0.47341 0.00353 0.00000 0.15347 0.15322 0.62663 D19 3.09625 -0.00069 0.00000 0.02077 0.02082 3.11706 D20 -1.08995 -0.00013 0.00000 0.02170 0.02175 -1.06821 D21 0.99516 -0.00011 0.00000 0.02193 0.02197 1.01713 D22 -1.02823 -0.00037 0.00000 -0.02074 -0.02017 -1.04840 D23 1.06876 0.00020 0.00000 -0.01981 -0.01924 1.04952 D24 -3.12932 0.00022 0.00000 -0.01958 -0.01902 3.13485 D25 0.98622 -0.00001 0.00000 -0.01321 -0.01383 0.97240 D26 3.08321 0.00056 0.00000 -0.01228 -0.01289 3.07031 D27 -1.11487 0.00057 0.00000 -0.01205 -0.01267 -1.12754 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.117266 0.001800 NO RMS Displacement 0.038117 0.001200 NO Predicted change in Energy=-1.825391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585885 -0.641396 0.194816 2 6 0 0.352322 0.329541 0.908459 3 6 0 1.660582 -0.329028 1.365647 4 6 0 2.838917 0.641447 1.392329 5 1 0 3.753645 0.155363 1.744602 6 1 0 3.031659 1.038811 0.391399 7 1 0 2.633727 1.489178 2.053855 8 1 0 1.897935 -1.160148 0.689262 9 1 0 1.523184 -0.775366 2.357632 10 1 0 0.587748 1.160070 0.230981 11 1 0 -0.157800 0.775213 1.770400 12 1 0 -0.113277 -1.039075 -0.708218 13 1 0 -0.837131 -1.489137 0.840149 14 1 0 -1.521058 -0.155472 -0.099298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527166 0.000000 3 C 2.552456 1.534366 0.000000 4 C 3.848245 2.552366 1.526764 0.000000 5 H 4.676342 3.506918 2.181549 1.094122 0.000000 6 H 3.993540 2.819443 2.167947 1.094033 1.770001 7 H 4.285006 2.803838 2.174056 1.094700 1.768875 8 H 2.585138 2.157809 1.097539 2.150696 2.507583 9 H 3.023886 2.166065 1.096416 2.161092 2.493395 10 H 2.150349 1.097351 2.157742 2.585626 3.650122 11 H 2.161597 1.096262 2.165568 3.023432 3.960339 12 H 1.094065 2.168763 2.819868 3.993983 4.732451 13 H 1.094643 2.174179 2.803671 4.284579 4.959601 14 H 1.094155 2.181825 3.506995 4.676474 5.596345 6 7 8 9 10 6 H 0.000000 7 H 1.767751 0.000000 8 H 2.491881 3.069599 0.000000 9 H 3.071287 2.540423 1.752699 0.000000 10 H 2.452170 2.759930 2.703705 3.023837 0.000000 11 H 3.484792 2.895293 3.023330 2.361110 1.753216 12 H 3.926498 4.644044 2.452056 3.485252 2.491941 13 H 4.643213 4.731840 2.758910 2.895394 3.069147 14 H 4.732264 4.960160 3.649755 3.960830 2.507348 11 12 13 14 11 H 0.000000 12 H 3.071997 0.000000 13 H 2.540500 1.767473 0.000000 14 H 2.494076 1.770137 1.768893 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6695706 3.6721712 3.5021274 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6659906608 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.68D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003751 -0.002274 0.010770 Rot= 1.000000 0.000158 0.000010 -0.000458 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160017. 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) = -157.295060772 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041929991D-01 E2= -0.6026952473D-01 alpha-beta T2 = 0.1356114399D+00 E2= -0.4076660718D+00 beta-beta T2 = 0.2041929991D-01 E2= -0.6026952473D-01 ANorm= 0.1084642817D+01 E2 = -0.5282051213D+00 EUMP2 = -0.15782326589287D+03 IDoAtm=11111111111111 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=6141840. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-05 Max=3.78D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.47D-06 Max=7.55D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.61D-06 Max=1.00D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.78D-07 Max=2.06D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.97D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.37D-09 Max=6.69D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.30D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-10 Max=1.19D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.69D-11 Max=2.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732676 -0.000368958 0.002202357 2 6 0.000907849 0.000822895 -0.001513054 3 6 0.000124466 -0.001207064 -0.001635261 4 6 -0.000675905 0.000463548 0.002082076 5 1 -0.000089990 -0.000032859 0.000017905 6 1 0.000024146 0.000059317 -0.000059461 7 1 0.000016093 0.000047477 -0.000004620 8 1 0.000562789 0.000461763 -0.000205267 9 1 -0.000247931 -0.000558718 -0.000329913 10 1 -0.000276779 -0.000305515 -0.000482036 11 1 0.000297632 0.000653264 -0.000117986 12 1 0.000055700 0.000022262 -0.000040280 13 1 -0.000046014 -0.000073032 0.000017971 14 1 0.000080620 0.000015619 0.000067568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202357 RMS 0.000698595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029266 RMS 0.000468449 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-03 DEPred=-1.83D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 4.0363D+00 1.1098D+00 Trust test= 9.91D-01 RLast= 3.70D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00423 0.01422 0.03710 0.04247 Eigenvalues --- 0.04505 0.05441 0.05553 0.05568 0.05637 Eigenvalues --- 0.07577 0.08598 0.10207 0.12343 0.13449 Eigenvalues --- 0.15303 0.15915 0.16229 0.16444 0.16669 Eigenvalues --- 0.21151 0.22414 0.29662 0.31437 0.33692 Eigenvalues --- 0.33864 0.34027 0.34181 0.34231 0.34587 Eigenvalues --- 0.34862 0.35097 0.35324 0.35397 0.35966 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85288702D-05 EMin= 3.03541100D-03 Quartic linear search produced a step of 0.13942. Iteration 1 RMS(Cart)= 0.00699703 RMS(Int)= 0.00008748 Iteration 2 RMS(Cart)= 0.00004788 RMS(Int)= 0.00007204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007204 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88592 -0.00040 -0.00003 -0.00125 -0.00128 2.88465 R2 2.06748 0.00005 -0.00009 0.00009 0.00000 2.06748 R3 2.06858 0.00008 -0.00008 0.00047 0.00039 2.06897 R4 2.06765 -0.00008 -0.00001 -0.00023 -0.00024 2.06741 R5 2.89953 0.00004 -0.00099 0.00048 -0.00051 2.89903 R6 2.07369 0.00001 -0.00001 0.00052 0.00051 2.07420 R7 2.07163 0.00003 0.00011 -0.00021 -0.00010 2.07153 R8 2.88516 -0.00018 -0.00013 -0.00030 -0.00043 2.88474 R9 2.07405 -0.00010 0.00004 0.00009 0.00013 2.07418 R10 2.07193 -0.00004 0.00015 -0.00059 -0.00044 2.07149 R11 2.06759 -0.00005 -0.00001 -0.00017 -0.00019 2.06740 R12 2.06742 0.00008 -0.00010 0.00015 0.00005 2.06748 R13 2.06868 0.00003 -0.00006 0.00033 0.00027 2.06895 A1 1.92988 -0.00006 0.00033 -0.00271 -0.00238 1.92750 A2 1.93681 0.00009 -0.00030 0.00321 0.00290 1.93971 A3 1.94802 -0.00010 0.00000 -0.00063 -0.00063 1.94738 A4 1.87994 0.00001 -0.00002 0.00019 0.00017 1.88012 A5 1.88469 0.00007 -0.00002 0.00028 0.00026 1.88495 A6 1.88203 0.00000 0.00002 -0.00033 -0.00031 1.88172 A7 1.97161 -0.00032 0.00027 -0.00142 -0.00129 1.97032 A8 1.90127 0.00065 -0.00846 -0.00040 -0.00884 1.89243 A9 1.91772 -0.00054 0.00895 0.00030 0.00929 1.92702 A10 1.90274 0.00027 0.00021 -0.00199 -0.00194 1.90080 A11 1.91449 0.00009 -0.00134 0.00548 0.00398 1.91847 A12 1.85205 -0.00013 0.00041 -0.00209 -0.00150 1.85054 A13 1.97190 -0.00032 0.00031 -0.00170 -0.00154 1.97036 A14 1.90264 0.00031 0.00020 -0.00166 -0.00162 1.90102 A15 1.91502 0.00001 -0.00127 0.00484 0.00341 1.91843 A16 1.90203 0.00057 -0.00835 -0.00144 -0.00977 1.89225 A17 1.91736 -0.00047 0.00890 0.00068 0.00962 1.92698 A18 1.85085 -0.00008 0.00025 -0.00073 -0.00031 1.85054 A19 1.94816 -0.00012 0.00002 -0.00088 -0.00086 1.94730 A20 1.92928 0.00006 0.00025 -0.00195 -0.00169 1.92758 A21 1.93707 0.00006 -0.00027 0.00290 0.00263 1.93970 A22 1.88456 0.00004 -0.00004 0.00046 0.00041 1.88498 A23 1.88198 0.00002 0.00001 -0.00024 -0.00024 1.88174 A24 1.88034 -0.00005 0.00003 -0.00029 -0.00025 1.88009 D1 -1.06784 -0.00039 0.00309 -0.00124 0.00185 -1.06599 D2 1.04928 0.00020 -0.00271 -0.00499 -0.00760 1.04168 D3 3.07129 0.00011 -0.00166 -0.00756 -0.00932 3.06197 D4 1.01722 -0.00036 0.00308 -0.00069 0.00239 1.01961 D5 3.13434 0.00023 -0.00271 -0.00445 -0.00706 3.12728 D6 -1.12683 0.00014 -0.00166 -0.00701 -0.00878 -1.13561 D7 3.11695 -0.00036 0.00290 0.00066 0.00356 3.12051 D8 -1.04911 0.00023 -0.00290 -0.00309 -0.00590 -1.05501 D9 0.97290 0.00014 -0.00185 -0.00566 -0.00761 0.96528 D10 2.61800 0.00203 0.00000 0.00000 0.00000 2.61800 D11 0.50062 0.00129 0.01039 0.00413 0.01453 0.51515 D12 -1.51922 0.00120 0.01069 0.00325 0.01393 -1.50529 D13 0.50171 0.00123 0.01054 0.00285 0.01340 0.51511 D14 -1.61567 0.00049 0.02093 0.00698 0.02793 -1.58774 D15 2.64768 0.00040 0.02123 0.00611 0.02733 2.67500 D16 -1.51934 0.00117 0.01067 0.00344 0.01409 -1.50524 D17 2.64647 0.00044 0.02106 0.00757 0.02862 2.67510 D18 0.62663 0.00034 0.02136 0.00669 0.02802 0.65465 D19 3.11706 -0.00040 0.00290 0.00044 0.00335 3.12041 D20 -1.06821 -0.00039 0.00303 -0.00088 0.00216 -1.06605 D21 1.01713 -0.00038 0.00306 -0.00063 0.00244 1.01956 D22 -1.04840 0.00019 -0.00281 -0.00381 -0.00653 -1.05493 D23 1.04952 0.00020 -0.00268 -0.00513 -0.00772 1.04180 D24 3.13485 0.00021 -0.00265 -0.00488 -0.00744 3.12741 D25 0.97240 0.00016 -0.00193 -0.00513 -0.00716 0.96524 D26 3.07031 0.00017 -0.00180 -0.00645 -0.00835 3.06197 D27 -1.12754 0.00018 -0.00177 -0.00620 -0.00807 -1.13561 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.026442 0.001800 NO RMS Displacement 0.006998 0.001200 NO Predicted change in Energy=-3.725034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585347 -0.641883 0.198087 2 6 0 0.351623 0.329559 0.911224 3 6 0 1.659330 -0.329575 1.368280 4 6 0 2.836565 0.641896 1.394271 5 1 0 3.752113 0.155166 1.743200 6 1 0 3.025767 1.039859 0.392872 7 1 0 2.634352 1.489565 2.057026 8 1 0 1.902638 -1.150992 0.682119 9 1 0 1.521266 -0.789274 2.353793 10 1 0 0.588959 1.151058 0.223051 11 1 0 -0.154363 0.789205 1.768182 12 1 0 -0.109374 -1.039717 -0.703108 13 1 0 -0.840033 -1.489623 0.842421 14 1 0 -1.518931 -0.155244 -0.099404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526491 0.000000 3 C 2.550581 1.534098 0.000000 4 C 3.845572 2.550653 1.526536 0.000000 5 H 4.672924 3.505130 2.180660 1.094023 0.000000 6 H 3.988275 2.815007 2.166545 1.094062 1.770211 7 H 4.285462 2.805233 2.175846 1.094841 1.768756 8 H 2.585256 2.156425 1.097607 2.143322 2.500500 9 H 3.017716 2.168147 1.096185 2.167704 2.498293 10 H 2.143421 1.097621 2.156273 2.585098 3.648040 11 H 2.167708 1.096209 2.168196 3.017807 3.957674 12 H 1.094064 2.166450 2.814830 3.988155 4.724749 13 H 1.094849 2.175822 2.805184 4.285474 4.960296 14 H 1.094028 2.180682 3.505115 4.672991 5.592445 6 7 8 9 10 6 H 0.000000 7 H 1.767725 0.000000 8 H 2.478893 3.065667 0.000000 9 H 3.074811 2.553456 1.752363 0.000000 10 H 2.445247 2.767974 2.689968 3.028885 0.000000 11 H 3.473835 2.889786 3.029051 2.375347 1.752397 12 H 3.918535 4.641513 2.445287 3.473666 2.478899 13 H 4.641636 4.735206 2.768142 2.889717 3.065752 14 H 4.724921 4.960378 3.648208 3.957647 2.500721 11 12 13 14 11 H 0.000000 12 H 3.074778 0.000000 13 H 2.553475 1.767749 0.000000 14 H 2.498381 1.770198 1.768758 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6531256 3.6773792 3.5062354 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7038172251 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.66D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.001099 -0.000586 0.003008 Rot= 1.000000 0.000029 -0.000015 -0.000080 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160019. 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) = -157.295079553 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042113228D-01 E2= -0.6027742952D-01 alpha-beta T2 = 0.1356012530D+00 E2= -0.4076674969D+00 beta-beta T2 = 0.2042113228D-01 E2= -0.6027742952D-01 ANorm= 0.1084639810D+01 E2 = -0.5282223559D+00 EUMP2 = -0.15782330190893D+03 IDoAtm=11111111111111 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=6141840. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.39D-05 Max=3.81D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.49D-06 Max=7.65D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.63D-06 Max=1.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.06D-08 Max=4.29D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.43D-09 Max=6.42D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.11D-10 Max=6.15D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-10 Max=1.15D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.20D-11 Max=1.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441387 -0.000751256 0.002766534 2 6 0.001698403 0.001171687 -0.002695516 3 6 0.000382558 -0.001147969 -0.003150537 4 6 -0.000619358 0.000742514 0.003072989 5 1 0.000045344 0.000008455 0.000007823 6 1 0.000008076 -0.000003730 0.000008454 7 1 -0.000003837 -0.000011809 -0.000008796 8 1 -0.000058523 0.000027317 -0.000016376 9 1 -0.000012974 0.000015853 0.000012369 10 1 0.000027960 -0.000034308 0.000018590 11 1 0.000014999 -0.000024934 0.000008242 12 1 -0.000016753 -0.000002714 0.000002155 13 1 0.000012559 0.000016511 -0.000007876 14 1 -0.000037069 -0.000005616 -0.000018055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150537 RMS 0.001018875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927044 RMS 0.000627153 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 16 out of 19 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= -3.60D-05 DEPred=-3.73D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 4.0363D+00 2.1397D-01 Trust test= 9.67D-01 RLast= 7.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00302 0.00423 0.01420 0.03703 0.04249 Eigenvalues --- 0.04507 0.05435 0.05560 0.05567 0.05640 Eigenvalues --- 0.07582 0.08597 0.10192 0.12339 0.13450 Eigenvalues --- 0.15328 0.15910 0.16223 0.16444 0.16669 Eigenvalues --- 0.21587 0.22577 0.29708 0.31464 0.33701 Eigenvalues --- 0.33888 0.34031 0.34184 0.34238 0.34589 Eigenvalues --- 0.34864 0.35096 0.35348 0.35398 0.36021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.07686582D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97519 0.02481 Iteration 1 RMS(Cart)= 0.00079419 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88465 0.00010 0.00003 0.00025 0.00028 2.88493 R2 2.06748 -0.00001 0.00000 -0.00001 -0.00001 2.06747 R3 2.06897 -0.00002 -0.00001 -0.00004 -0.00005 2.06892 R4 2.06741 0.00003 0.00001 0.00008 0.00009 2.06750 R5 2.89903 -0.00008 0.00001 -0.00039 -0.00038 2.89865 R6 2.07420 -0.00003 -0.00001 -0.00006 -0.00007 2.07413 R7 2.07153 -0.00001 0.00000 -0.00004 -0.00003 2.07150 R8 2.88474 0.00008 0.00001 0.00018 0.00019 2.88493 R9 2.07418 -0.00002 0.00000 -0.00003 -0.00004 2.07414 R10 2.07149 0.00001 0.00001 0.00001 0.00003 2.07151 R11 2.06740 0.00004 0.00000 0.00010 0.00011 2.06751 R12 2.06748 -0.00001 0.00000 -0.00001 -0.00001 2.06747 R13 2.06895 -0.00001 -0.00001 -0.00003 -0.00004 2.06891 A1 1.92750 0.00002 0.00006 0.00003 0.00009 1.92759 A2 1.93971 -0.00002 -0.00007 -0.00004 -0.00012 1.93959 A3 1.94738 0.00003 0.00002 0.00008 0.00009 1.94748 A4 1.88012 0.00000 0.00000 -0.00004 -0.00005 1.88007 A5 1.88495 -0.00002 -0.00001 -0.00002 -0.00003 1.88492 A6 1.88172 -0.00001 0.00001 0.00000 0.00000 1.88173 A7 1.97032 0.00019 0.00003 0.00088 0.00092 1.97124 A8 1.89243 0.00115 0.00022 -0.00037 -0.00015 1.89228 A9 1.92702 -0.00122 -0.00023 0.00010 -0.00013 1.92688 A10 1.90080 -0.00010 0.00005 -0.00033 -0.00029 1.90051 A11 1.91847 -0.00002 -0.00010 -0.00035 -0.00045 1.91802 A12 1.85054 0.00003 0.00004 0.00001 0.00005 1.85059 A13 1.97036 0.00018 0.00004 0.00086 0.00090 1.97126 A14 1.90102 -0.00012 0.00004 -0.00060 -0.00056 1.90045 A15 1.91843 -0.00001 -0.00008 -0.00032 -0.00040 1.91802 A16 1.89225 0.00117 0.00024 -0.00020 0.00004 1.89230 A17 1.92698 -0.00122 -0.00024 0.00016 -0.00008 1.92690 A18 1.85054 0.00003 0.00001 0.00004 0.00005 1.85059 A19 1.94730 0.00004 0.00002 0.00015 0.00017 1.94748 A20 1.92758 0.00000 0.00004 -0.00003 0.00001 1.92759 A21 1.93970 -0.00002 -0.00007 -0.00005 -0.00011 1.93959 A22 1.88498 -0.00002 -0.00001 -0.00004 -0.00005 1.88492 A23 1.88174 -0.00001 0.00001 -0.00001 0.00000 1.88174 A24 1.88009 0.00000 0.00001 -0.00003 -0.00002 1.88007 D1 -1.06599 -0.00053 -0.00005 -0.00083 -0.00088 -1.06687 D2 1.04168 0.00026 0.00019 -0.00095 -0.00076 1.04092 D3 3.06197 0.00028 0.00023 -0.00109 -0.00086 3.06112 D4 1.01961 -0.00053 -0.00006 -0.00090 -0.00095 1.01866 D5 3.12728 0.00025 0.00018 -0.00101 -0.00083 3.12645 D6 -1.13561 0.00027 0.00022 -0.00115 -0.00093 -1.13654 D7 3.12051 -0.00053 -0.00009 -0.00088 -0.00096 3.11954 D8 -1.05501 0.00025 0.00015 -0.00099 -0.00084 -1.05586 D9 0.96528 0.00027 0.00019 -0.00113 -0.00094 0.96434 D10 2.61800 0.00293 0.00000 0.00000 0.00000 2.61800 D11 0.51515 0.00142 -0.00036 0.00012 -0.00025 0.51490 D12 -1.50529 0.00146 -0.00035 0.00059 0.00024 -1.50505 D13 0.51511 0.00143 -0.00033 0.00013 -0.00020 0.51491 D14 -1.58774 -0.00008 -0.00069 0.00024 -0.00045 -1.58819 D15 2.67500 -0.00004 -0.00068 0.00072 0.00004 2.67504 D16 -1.50524 0.00146 -0.00035 0.00050 0.00015 -1.50509 D17 2.67510 -0.00005 -0.00071 0.00061 -0.00010 2.67500 D18 0.65465 -0.00001 -0.00070 0.00108 0.00039 0.65504 D19 3.12041 -0.00052 -0.00008 -0.00072 -0.00080 3.11961 D20 -1.06605 -0.00052 -0.00005 -0.00070 -0.00075 -1.06680 D21 1.01956 -0.00053 -0.00006 -0.00078 -0.00084 1.01872 D22 -1.05493 0.00024 0.00016 -0.00107 -0.00091 -1.05583 D23 1.04180 0.00025 0.00019 -0.00105 -0.00086 1.04094 D24 3.12741 0.00024 0.00018 -0.00113 -0.00095 3.12646 D25 0.96524 0.00028 0.00018 -0.00105 -0.00087 0.96437 D26 3.06197 0.00028 0.00021 -0.00103 -0.00082 3.06115 D27 -1.13561 0.00027 0.00020 -0.00111 -0.00091 -1.13651 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-3.272104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585859 -0.642020 0.197889 2 6 0 0.351607 0.329136 0.911078 3 6 0 1.659479 -0.329124 1.368249 4 6 0 2.837106 0.642025 1.394490 5 1 0 3.752368 0.155344 1.744414 6 1 0 3.027162 1.039317 0.392993 7 1 0 2.634569 1.490151 2.056530 8 1 0 1.902586 -1.150590 0.682106 9 1 0 1.521142 -0.788762 2.353768 10 1 0 0.588837 1.150652 0.222946 11 1 0 -0.154191 0.788679 1.768179 12 1 0 -0.110592 -1.039204 -0.703959 13 1 0 -0.839810 -1.490221 0.841863 14 1 0 -1.519837 -0.155384 -0.098533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526639 0.000000 3 C 2.551311 1.533897 0.000000 4 C 3.846728 2.551331 1.526638 0.000000 5 H 4.674157 3.505685 2.180916 1.094079 0.000000 6 H 3.989847 2.816268 2.166636 1.094057 1.770218 7 H 4.286240 2.805696 2.175843 1.094822 1.768785 8 H 2.585627 2.155819 1.097588 2.143429 2.501131 9 H 3.018079 2.167685 1.096198 2.167746 2.498203 10 H 2.143411 1.097584 2.155860 2.585717 3.648758 11 H 2.167729 1.096191 2.167678 3.018114 3.957636 12 H 1.094058 2.166640 2.816276 3.989855 4.726938 13 H 1.094824 2.175851 2.805651 4.286209 4.960906 14 H 1.094073 2.180913 3.505665 4.674178 5.593671 6 7 8 9 10 6 H 0.000000 7 H 1.767693 0.000000 8 H 2.478699 3.065673 0.000000 9 H 3.074834 2.553725 1.752390 0.000000 10 H 2.446782 2.768088 2.689327 3.028352 0.000000 11 H 3.474906 2.890051 3.028309 2.374442 1.752387 12 H 3.920339 4.642612 2.446726 3.474906 2.478674 13 H 4.642577 4.735963 2.767961 2.889982 3.065665 14 H 4.726956 4.960965 3.648673 3.957588 2.501117 11 12 13 14 11 H 0.000000 12 H 3.074822 0.000000 13 H 2.553727 1.767694 0.000000 14 H 2.498171 1.770212 1.768777 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6667603 3.6753495 3.5046941 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6942411829 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.66D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.000059 -0.000057 -0.000059 Rot= 1.000000 0.000006 0.000004 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6159989. 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) = -157.295083395 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042094977D-01 E2= -0.6027644311D-01 alpha-beta T2 = 0.1356019662D+00 E2= -0.4076658772D+00 beta-beta T2 = 0.2042094977D-01 E2= -0.6027644311D-01 ANorm= 0.1084639971D+01 E2 = -0.5282187634D+00 EUMP2 = -0.15782330215831D+03 IDoAtm=11111111111111 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=6141840. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.39D-05 Max=3.81D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.49D-06 Max=7.65D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.63D-06 Max=1.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.06D-08 Max=4.29D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.42D-09 Max=6.35D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.09D-10 Max=6.09D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-10 Max=1.15D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-11 Max=1.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001340899 -0.000753577 0.002818450 2 6 0.001617204 0.001363302 -0.002720917 3 6 0.000428063 -0.001368542 -0.003141322 4 6 -0.000706132 0.000749731 0.003040854 5 1 -0.000012130 0.000000481 -0.000005201 6 1 0.000002763 0.000002998 0.000001986 7 1 0.000002212 0.000000459 0.000003433 8 1 0.000002564 -0.000004775 0.000000021 9 1 0.000020322 -0.000001037 0.000005014 10 1 0.000003863 0.000006385 -0.000000828 11 1 -0.000021058 0.000004852 -0.000005321 12 1 -0.000003301 -0.000002868 0.000000702 13 1 -0.000002805 0.000000828 0.000001061 14 1 0.000009335 0.000001764 0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141322 RMS 0.001028404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923045 RMS 0.000624747 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 16 out of 19 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= -2.49D-07 DEPred=-3.27D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 4.14D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00318 0.00423 0.01418 0.03699 0.04263 Eigenvalues --- 0.04510 0.05453 0.05556 0.05565 0.05642 Eigenvalues --- 0.07720 0.08741 0.10276 0.12363 0.13452 Eigenvalues --- 0.15305 0.15917 0.16239 0.16444 0.16627 Eigenvalues --- 0.22070 0.24120 0.29975 0.31500 0.33767 Eigenvalues --- 0.33961 0.34056 0.34199 0.34291 0.34590 Eigenvalues --- 0.34844 0.35091 0.35390 0.35603 0.36256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.05739441D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80149 0.19343 0.00508 Iteration 1 RMS(Cart)= 0.00029802 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88493 -0.00002 -0.00005 0.00003 -0.00002 2.88491 R2 2.06747 0.00000 0.00000 -0.00001 0.00000 2.06747 R3 2.06892 0.00000 0.00001 -0.00001 0.00000 2.06892 R4 2.06750 -0.00001 -0.00002 0.00000 -0.00001 2.06749 R5 2.89865 0.00001 0.00008 -0.00004 0.00004 2.89868 R6 2.07413 0.00001 0.00001 0.00000 0.00001 2.07415 R7 2.07150 0.00001 0.00001 0.00001 0.00002 2.07152 R8 2.88493 -0.00002 -0.00004 0.00001 -0.00003 2.88490 R9 2.07414 0.00000 0.00001 0.00000 0.00001 2.07415 R10 2.07151 0.00000 0.00000 0.00000 0.00000 2.07152 R11 2.06751 -0.00001 -0.00002 -0.00001 -0.00003 2.06748 R12 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R13 2.06891 0.00000 0.00001 0.00000 0.00001 2.06892 A1 1.92759 0.00001 -0.00001 0.00007 0.00007 1.92766 A2 1.93959 0.00000 0.00001 -0.00003 -0.00002 1.93957 A3 1.94748 -0.00001 -0.00002 -0.00002 -0.00003 1.94745 A4 1.88007 0.00000 0.00001 -0.00001 0.00000 1.88007 A5 1.88492 0.00000 0.00000 -0.00001 -0.00001 1.88491 A6 1.88173 0.00000 0.00000 -0.00001 -0.00001 1.88172 A7 1.97124 -0.00003 -0.00018 0.00003 -0.00014 1.97110 A8 1.89228 0.00120 0.00008 0.00000 0.00007 1.89235 A9 1.92688 -0.00117 -0.00002 -0.00007 -0.00009 1.92680 A10 1.90051 -0.00003 0.00007 -0.00010 -0.00004 1.90047 A11 1.91802 0.00008 0.00007 0.00014 0.00021 1.91823 A12 1.85059 -0.00002 0.00000 0.00000 0.00000 1.85059 A13 1.97126 -0.00003 -0.00017 0.00000 -0.00017 1.97110 A14 1.90045 -0.00002 0.00012 -0.00010 0.00002 1.90047 A15 1.91802 0.00008 0.00006 0.00015 0.00021 1.91823 A16 1.89230 0.00120 0.00004 0.00002 0.00006 1.89235 A17 1.92690 -0.00117 -0.00003 -0.00008 -0.00011 1.92679 A18 1.85059 -0.00002 -0.00001 0.00001 0.00001 1.85059 A19 1.94748 -0.00001 -0.00003 -0.00001 -0.00004 1.94744 A20 1.92759 0.00001 0.00001 0.00006 0.00007 1.92766 A21 1.93959 0.00000 0.00001 -0.00001 0.00000 1.93958 A22 1.88492 0.00000 0.00001 -0.00002 -0.00002 1.88491 A23 1.88174 0.00000 0.00000 -0.00001 -0.00001 1.88172 A24 1.88007 0.00000 0.00001 -0.00001 0.00000 1.88007 D1 -1.06687 -0.00053 0.00017 0.00030 0.00047 -1.06640 D2 1.04092 0.00025 0.00019 0.00019 0.00038 1.04130 D3 3.06112 0.00027 0.00022 0.00015 0.00037 3.06148 D4 1.01866 -0.00052 0.00018 0.00032 0.00050 1.01916 D5 3.12645 0.00025 0.00020 0.00021 0.00041 3.12686 D6 -1.13654 0.00028 0.00023 0.00017 0.00040 -1.13614 D7 3.11954 -0.00052 0.00017 0.00028 0.00046 3.12000 D8 -1.05586 0.00025 0.00020 0.00017 0.00037 -1.05549 D9 0.96434 0.00028 0.00023 0.00013 0.00036 0.96470 D10 2.61800 0.00292 0.00000 0.00000 0.00000 2.61800 D11 0.51490 0.00145 -0.00002 0.00005 0.00002 0.51493 D12 -1.50505 0.00144 -0.00012 0.00001 -0.00011 -1.50516 D13 0.51491 0.00144 -0.00003 0.00006 0.00003 0.51494 D14 -1.58819 -0.00003 -0.00005 0.00011 0.00005 -1.58813 D15 2.67504 -0.00004 -0.00015 0.00007 -0.00008 2.67496 D16 -1.50509 0.00144 -0.00010 0.00004 -0.00006 -1.50515 D17 2.67500 -0.00004 -0.00013 0.00009 -0.00004 2.67496 D18 0.65504 -0.00005 -0.00022 0.00005 -0.00017 0.65487 D19 3.11961 -0.00053 0.00014 0.00026 0.00041 3.12002 D20 -1.06680 -0.00053 0.00014 0.00027 0.00041 -1.06639 D21 1.01872 -0.00052 0.00015 0.00029 0.00045 1.01917 D22 -1.05583 0.00025 0.00021 0.00015 0.00036 -1.05547 D23 1.04094 0.00025 0.00021 0.00015 0.00036 1.04131 D24 3.12646 0.00026 0.00023 0.00018 0.00040 3.12687 D25 0.96437 0.00028 0.00021 0.00013 0.00034 0.96471 D26 3.06115 0.00027 0.00020 0.00013 0.00034 3.06149 D27 -1.13651 0.00028 0.00022 0.00016 0.00038 -1.13613 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.358810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5266 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.443 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1305 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5822 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.72 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9979 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9438 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.4194 -DE/DX = 0.0012 ! ! A9 A(1,2,11) 110.4023 -DE/DX = -0.0012 ! ! A10 A(3,2,10) 108.8913 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.8945 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 106.0312 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9452 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8879 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8946 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.4207 -DE/DX = 0.0012 ! ! A17 A(4,3,9) 110.4033 -DE/DX = -0.0012 ! ! A18 A(8,3,9) 106.0308 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5821 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.4428 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1301 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9981 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8155 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7201 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -61.127 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) 59.6403 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 175.389 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) 58.3649 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 179.1321 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) -65.1192 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 178.7367 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -60.4961 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) 55.2526 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 150.0002 -DE/DX = 0.0029 ! ! D11 D(1,2,3,8) 29.5019 -DE/DX = 0.0014 ! ! D12 D(1,2,3,9) -86.2332 -DE/DX = 0.0014 ! ! D13 D(10,2,3,4) 29.502 -DE/DX = 0.0014 ! ! D14 D(10,2,3,8) -90.9963 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 153.2686 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -86.2355 -DE/DX = 0.0014 ! ! D17 D(11,2,3,8) 153.2661 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 37.5311 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.7405 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -61.123 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.3685 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -60.4948 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 59.6417 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) 179.1332 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 55.2545 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.391 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -65.1175 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02523055 RMS(Int)= 0.01769589 Iteration 2 RMS(Cart)= 0.00049663 RMS(Int)= 0.01769383 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.01769383 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01769383 Iteration 1 RMS(Cart)= 0.01653463 RMS(Int)= 0.01163878 Iteration 2 RMS(Cart)= 0.01085444 RMS(Int)= 0.01288213 Iteration 3 RMS(Cart)= 0.00713139 RMS(Int)= 0.01480721 Iteration 4 RMS(Cart)= 0.00468786 RMS(Int)= 0.01639227 Iteration 5 RMS(Cart)= 0.00308266 RMS(Int)= 0.01753475 Iteration 6 RMS(Cart)= 0.00202756 RMS(Int)= 0.01832114 Iteration 7 RMS(Cart)= 0.00133379 RMS(Int)= 0.01885160 Iteration 8 RMS(Cart)= 0.00087749 RMS(Int)= 0.01920578 Iteration 9 RMS(Cart)= 0.00057733 RMS(Int)= 0.01944093 Iteration 10 RMS(Cart)= 0.00037986 RMS(Int)= 0.01959654 Iteration 11 RMS(Cart)= 0.00024994 RMS(Int)= 0.01969929 Iteration 12 RMS(Cart)= 0.00016446 RMS(Int)= 0.01976707 Iteration 13 RMS(Cart)= 0.00010821 RMS(Int)= 0.01981173 Iteration 14 RMS(Cart)= 0.00007120 RMS(Int)= 0.01984114 Iteration 15 RMS(Cart)= 0.00004685 RMS(Int)= 0.01986051 Iteration 16 RMS(Cart)= 0.00003083 RMS(Int)= 0.01987326 Iteration 17 RMS(Cart)= 0.00002029 RMS(Int)= 0.01988166 Iteration 18 RMS(Cart)= 0.00001335 RMS(Int)= 0.01988718 Iteration 19 RMS(Cart)= 0.00000878 RMS(Int)= 0.01989082 Iteration 20 RMS(Cart)= 0.00000578 RMS(Int)= 0.01989321 Iteration 21 RMS(Cart)= 0.00000380 RMS(Int)= 0.01989478 Iteration 22 RMS(Cart)= 0.00000250 RMS(Int)= 0.01989582 Iteration 23 RMS(Cart)= 0.00000165 RMS(Int)= 0.01989650 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.01989695 Iteration 25 RMS(Cart)= 0.00000071 RMS(Int)= 0.01989724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613499 -0.651629 0.228566 2 6 0 0.381308 0.335408 0.835231 3 6 0 1.683511 -0.335416 1.290404 4 6 0 2.839592 0.651637 1.435701 5 1 0 3.742404 0.161481 1.812182 6 1 0 3.079183 1.104810 0.468855 7 1 0 2.583781 1.460039 2.128642 8 1 0 1.917217 -1.156914 0.601028 9 1 0 1.544478 -0.796378 2.275207 10 1 0 0.627953 1.156963 0.150447 11 1 0 -0.123477 0.796294 1.692219 12 1 0 -0.198557 -1.104715 -0.677027 13 1 0 -0.845062 -1.460092 0.929908 14 1 0 -1.554267 -0.161487 -0.039347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527064 0.000000 3 C 2.550244 1.533923 0.000000 4 C 3.883235 2.550240 1.527059 0.000000 5 H 4.705622 3.504518 2.181330 1.094102 0.000000 6 H 4.096183 2.829265 2.167279 1.094332 1.770384 7 H 4.276918 2.790805 2.176416 1.095043 1.768843 8 H 2.607406 2.154273 1.097596 2.195065 2.556632 9 H 2.977676 2.169662 1.096199 2.116326 2.441877 10 H 2.195064 1.097595 2.154275 2.607409 3.667718 11 H 2.116337 1.096199 2.169661 2.977667 3.919491 12 H 1.094331 2.167284 2.829273 4.096187 4.830175 13 H 1.095041 2.176411 2.790794 4.276903 4.944972 14 H 1.094103 2.181339 3.504525 4.705628 5.620248 6 7 8 9 10 6 H 0.000000 7 H 1.768192 0.000000 8 H 2.546180 3.102637 0.000000 9 H 3.038543 2.488584 1.752654 0.000000 10 H 2.472374 2.798281 2.686866 3.028228 0.000000 11 H 3.442213 2.821395 3.028225 2.378771 1.752652 12 H 4.115657 4.710748 2.472377 3.442227 2.546177 13 H 4.710732 4.660589 2.798261 2.821391 3.102629 14 H 4.830180 4.944994 3.667718 3.919498 2.556641 11 12 13 14 11 H 0.000000 12 H 3.038552 0.000000 13 H 2.488590 1.768191 0.000000 14 H 2.441890 1.770385 1.768842 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5830492 3.6509732 3.4501059 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5974071232 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.007940 -0.000501 -0.022732 Rot= 1.000000 0.000032 0.000000 -0.000094 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6160017. 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) = -157.294718498 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042599594D-01 E2= -0.6028287769D-01 alpha-beta T2 = 0.1356435937D+00 E2= -0.4077117674D+00 beta-beta T2 = 0.2042599594D-01 E2= -0.6028287769D-01 ANorm= 0.1084663812D+01 E2 = -0.5282775228D+00 EUMP2 = -0.15782299602122D+03 IDoAtm=11111111111111 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=6141844. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.43D-05 Max=3.76D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.47D-06 Max=7.68D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-06 Max=9.51D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-07 Max=2.31D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.10D-08 Max=3.37D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-09 Max=7.54D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.50D-10 Max=6.26D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-10 Max=1.46D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-11 Max=2.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002451983 0.000851898 -0.005171556 2 6 -0.002682994 -0.001658269 0.007393667 3 6 -0.002510215 0.001656783 0.007455482 4 6 0.001306647 -0.000849659 -0.005574048 5 1 -0.000060672 -0.000013527 -0.000174518 6 1 0.001057128 0.000922245 0.000215216 7 1 -0.001029115 -0.001039756 -0.000210602 8 1 0.004748459 0.003123024 -0.000824985 9 1 -0.004595691 -0.003692644 -0.001265663 10 1 -0.003199528 -0.003122384 -0.003603713 11 1 0.004382438 0.003691990 0.001872977 12 1 -0.000960671 -0.000922047 -0.000490285 13 1 0.000935411 0.001038382 0.000476643 14 1 0.000156821 0.000013966 -0.000098614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007455482 RMS 0.002859179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775955 RMS 0.001857662 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.00423 0.01408 0.03720 0.04278 Eigenvalues --- 0.04527 0.05453 0.05556 0.05566 0.05641 Eigenvalues --- 0.07715 0.08718 0.10318 0.12367 0.13460 Eigenvalues --- 0.15318 0.15914 0.16240 0.16445 0.16620 Eigenvalues --- 0.22098 0.24116 0.29979 0.31523 0.33767 Eigenvalues --- 0.33960 0.34058 0.34196 0.34293 0.34593 Eigenvalues --- 0.34839 0.35090 0.35386 0.35599 0.36251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02200383D-03 EMin= 3.17942884D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03695439 RMS(Int)= 0.00129498 Iteration 2 RMS(Cart)= 0.00122089 RMS(Int)= 0.00038641 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00038641 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000696 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000770 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000824 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88573 -0.00022 0.00000 -0.00086 -0.00086 2.88487 R2 2.06799 0.00042 0.00000 -0.00046 -0.00046 2.06752 R3 2.06933 -0.00066 0.00000 -0.00056 -0.00056 2.06877 R4 2.06755 -0.00010 0.00000 -0.00017 -0.00017 2.06738 R5 2.89869 -0.00108 0.00000 -0.00655 -0.00655 2.89215 R6 2.07415 -0.00081 0.00000 -0.00010 -0.00010 2.07405 R7 2.07152 0.00100 0.00000 0.00081 0.00081 2.07232 R8 2.88572 -0.00022 0.00000 -0.00095 -0.00095 2.88478 R9 2.07416 -0.00081 0.00000 0.00014 0.00014 2.07429 R10 2.07152 0.00100 0.00000 0.00119 0.00119 2.07270 R11 2.06755 -0.00010 0.00000 -0.00018 -0.00018 2.06737 R12 2.06799 0.00042 0.00000 -0.00044 -0.00044 2.06755 R13 2.06933 -0.00066 0.00000 -0.00065 -0.00065 2.06868 A1 1.92768 0.00236 0.00000 0.00295 0.00295 1.93063 A2 1.93962 -0.00231 0.00000 -0.00216 -0.00216 1.93746 A3 1.94752 -0.00005 0.00000 -0.00066 -0.00066 1.94686 A4 1.88023 -0.00003 0.00000 0.00007 0.00007 1.88030 A5 1.88481 -0.00080 0.00000 -0.00055 -0.00055 1.88425 A6 1.88152 0.00082 0.00000 0.00036 0.00036 1.88188 A7 1.96953 -0.00028 0.00000 0.00189 0.00119 1.97073 A8 1.96312 -0.00451 0.00000 -0.05812 -0.05792 1.90520 A9 1.85704 0.00478 0.00000 0.06131 0.06162 1.91866 A10 1.89833 0.00307 0.00000 0.00385 0.00301 1.90134 A11 1.92070 -0.00302 0.00000 -0.00963 -0.01045 1.91025 A12 1.85097 -0.00011 0.00000 0.00199 0.00294 1.85392 A13 1.96954 -0.00028 0.00000 0.00246 0.00175 1.97128 A14 1.89832 0.00307 0.00000 0.00391 0.00309 1.90142 A15 1.92070 -0.00302 0.00000 -0.00923 -0.01009 1.91062 A16 1.96313 -0.00452 0.00000 -0.05828 -0.05806 1.90506 A17 1.85704 0.00478 0.00000 0.06157 0.06187 1.91890 A18 1.85097 -0.00011 0.00000 0.00075 0.00172 1.85269 A19 1.94751 -0.00005 0.00000 -0.00062 -0.00062 1.94689 A20 1.92768 0.00236 0.00000 0.00298 0.00298 1.93066 A21 1.93963 -0.00231 0.00000 -0.00256 -0.00256 1.93707 A22 1.88481 -0.00080 0.00000 -0.00058 -0.00058 1.88423 A23 1.88152 0.00082 0.00000 0.00033 0.00033 1.88185 A24 1.88022 -0.00003 0.00000 0.00047 0.00047 1.88069 D1 -1.09822 -0.00014 0.00000 0.02374 0.02376 -1.07447 D2 1.05748 0.00022 0.00000 -0.01496 -0.01443 1.04306 D3 3.07692 0.00059 0.00000 -0.00629 -0.00684 3.07008 D4 0.98758 -0.00012 0.00000 0.02436 0.02438 1.01195 D5 -3.13991 0.00024 0.00000 -0.01433 -0.01381 3.12947 D6 -1.12047 0.00060 0.00000 -0.00567 -0.00622 -1.12668 D7 3.08824 -0.00069 0.00000 0.02289 0.02290 3.11115 D8 -1.03924 -0.00033 0.00000 -0.01581 -0.01528 -1.05452 D9 0.98020 0.00004 0.00000 -0.00714 -0.00769 0.97251 D10 2.79252 -0.00413 0.00000 0.00000 0.00001 2.79253 D11 0.60137 -0.00039 0.00000 0.07111 0.07120 0.67257 D12 -1.41934 -0.00033 0.00000 0.07309 0.07297 -1.34636 D13 0.60137 -0.00039 0.00000 0.07136 0.07145 0.67282 D14 -1.58979 0.00336 0.00000 0.14247 0.14265 -1.44714 D15 2.67270 0.00341 0.00000 0.14445 0.14442 2.81712 D16 -1.41933 -0.00033 0.00000 0.07211 0.07200 -1.34733 D17 2.67270 0.00341 0.00000 0.14323 0.14320 2.81590 D18 0.65200 0.00346 0.00000 0.14520 0.14497 0.79697 D19 3.08826 -0.00069 0.00000 0.02296 0.02300 3.11125 D20 -1.09822 -0.00014 0.00000 0.02384 0.02387 -1.07434 D21 0.98759 -0.00012 0.00000 0.02472 0.02475 1.01234 D22 -1.03922 -0.00033 0.00000 -0.01533 -0.01481 -1.05403 D23 1.05749 0.00022 0.00000 -0.01446 -0.01393 1.04355 D24 -3.13989 0.00024 0.00000 -0.01358 -0.01305 3.13024 D25 0.98022 0.00004 0.00000 -0.00808 -0.00864 0.97158 D26 3.07693 0.00059 0.00000 -0.00720 -0.00776 3.06917 D27 -1.12046 0.00060 0.00000 -0.00632 -0.00688 -1.12734 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.108238 0.001800 NO RMS Displacement 0.037028 0.001200 NO Predicted change in Energy=-1.696343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615039 -0.654197 0.238660 2 6 0 0.378754 0.333573 0.844643 3 6 0 1.679311 -0.332876 1.299285 4 6 0 2.834717 0.654202 1.444513 5 1 0 3.743665 0.159469 1.799335 6 1 0 3.060842 1.126704 0.483960 7 1 0 2.585423 1.447608 2.156363 8 1 0 1.956231 -1.106948 0.571958 9 1 0 1.510423 -0.853655 2.249703 10 1 0 0.615305 1.107281 0.103011 11 1 0 -0.081327 0.853408 1.693577 12 1 0 -0.193242 -1.126667 -0.653464 13 1 0 -0.863154 -1.447920 0.950638 14 1 0 -1.547342 -0.159981 -0.050166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526608 0.000000 3 C 2.547983 1.530458 0.000000 4 C 3.881598 2.548411 1.526557 0.000000 5 H 4.700645 3.502053 2.180369 1.094005 0.000000 6 H 4.091929 2.820061 2.168815 1.094099 1.769747 7 H 4.282304 2.798405 2.173878 1.094701 1.768699 8 H 2.632014 2.153576 1.097668 2.152845 2.511013 9 H 2.932859 2.159717 1.096826 2.162341 2.493316 10 H 2.152894 1.097542 2.153424 2.632622 3.682730 11 H 2.162060 1.096627 2.159302 2.933432 3.888869 12 H 1.094087 2.168826 2.819537 4.091642 4.813482 13 H 1.094746 2.174233 2.798036 4.282181 4.952450 14 H 1.094011 2.180396 3.501743 4.701000 5.614041 6 7 8 9 10 6 H 0.000000 7 H 1.768031 0.000000 8 H 2.493414 3.071153 0.000000 9 H 3.073023 2.541683 1.754346 0.000000 10 H 2.475106 2.865910 2.630742 3.042169 0.000000 11 H 3.378030 2.771064 3.041819 2.399377 1.754893 12 H 4.118310 4.716248 2.474324 3.377186 2.493297 13 H 4.716378 4.661602 2.865063 2.770304 3.071378 14 H 4.814168 4.953066 3.682228 3.888510 2.511267 11 12 13 14 11 H 0.000000 12 H 3.072755 0.000000 13 H 2.541520 1.767803 0.000000 14 H 2.493351 1.769756 1.768759 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6133353 3.6556801 3.4562425 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6746785785 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003656 -0.001733 0.010334 Rot= 1.000000 0.000143 0.000001 -0.000350 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159978. 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) = -157.296489418 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042354716D-01 E2= -0.6028949560D-01 alpha-beta T2 = 0.1355376410D+00 E2= -0.4076026636D+00 beta-beta T2 = 0.2042354716D-01 E2= -0.6028949560D-01 ANorm= 0.1084612712D+01 E2 = -0.5281816548D+00 EUMP2 = -0.15782467107254D+03 IDoAtm=11111111111111 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=6141863. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.43D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.42D-06 Max=7.79D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-06 Max=9.42D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.39D-08 Max=3.18D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-09 Max=6.17D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.04D-10 Max=5.77D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.73D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-11 Max=1.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654600 -0.000178785 0.001778491 2 6 0.000812543 0.000461671 -0.001220536 3 6 0.000208600 -0.000770074 -0.001451272 4 6 -0.000639532 0.000174017 0.001820619 5 1 -0.000010956 -0.000008089 -0.000014157 6 1 -0.000012122 0.000066234 -0.000021822 7 1 0.000001739 0.000033839 0.000007647 8 1 0.000446151 0.000408129 -0.000105781 9 1 -0.000168315 -0.000398446 -0.000314166 10 1 -0.000314744 -0.000316189 -0.000357233 11 1 0.000279979 0.000552416 -0.000109725 12 1 0.000026534 -0.000048738 -0.000034516 13 1 0.000010591 0.000025020 0.000027053 14 1 0.000014131 -0.000001005 -0.000004602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820619 RMS 0.000574884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722811 RMS 0.000393808 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.70D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 4.0363D+00 1.0522D+00 Trust test= 9.87D-01 RLast= 3.51D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00423 0.01473 0.03719 0.04263 Eigenvalues --- 0.04514 0.05465 0.05549 0.05571 0.05632 Eigenvalues --- 0.07721 0.08737 0.10113 0.12356 0.13448 Eigenvalues --- 0.15287 0.15891 0.16229 0.16447 0.16607 Eigenvalues --- 0.22094 0.24109 0.29984 0.31507 0.33767 Eigenvalues --- 0.33960 0.34056 0.34199 0.34291 0.34591 Eigenvalues --- 0.34842 0.35089 0.35382 0.35599 0.36261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06024841D-05 EMin= 3.18188943D-03 Quartic linear search produced a step of 0.11762. Iteration 1 RMS(Cart)= 0.00670268 RMS(Int)= 0.00006326 Iteration 2 RMS(Cart)= 0.00003339 RMS(Int)= 0.00005325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005325 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88487 -0.00018 -0.00010 -0.00025 -0.00035 2.88452 R2 2.06752 0.00006 -0.00005 0.00012 0.00006 2.06759 R3 2.06877 0.00000 -0.00007 0.00017 0.00010 2.06887 R4 2.06738 -0.00001 -0.00002 0.00003 0.00001 2.06739 R5 2.89215 0.00004 -0.00077 0.00018 -0.00059 2.89156 R6 2.07405 -0.00005 -0.00001 0.00021 0.00020 2.07425 R7 2.07232 0.00006 0.00010 -0.00012 -0.00002 2.07230 R8 2.88478 -0.00016 -0.00011 -0.00017 -0.00029 2.88449 R9 2.07429 -0.00011 0.00002 0.00001 0.00003 2.07432 R10 2.07270 -0.00006 0.00014 -0.00059 -0.00045 2.07225 R11 2.06737 -0.00001 -0.00002 0.00005 0.00003 2.06740 R12 2.06755 0.00005 -0.00005 0.00002 -0.00003 2.06752 R13 2.06868 0.00003 -0.00008 0.00031 0.00023 2.06892 A1 1.93063 0.00002 0.00035 -0.00181 -0.00146 1.92917 A2 1.93746 -0.00006 -0.00025 0.00154 0.00128 1.93874 A3 1.94686 0.00000 -0.00008 0.00031 0.00023 1.94709 A4 1.88030 0.00001 0.00001 -0.00010 -0.00009 1.88021 A5 1.88425 0.00000 -0.00007 0.00026 0.00020 1.88445 A6 1.88188 0.00002 0.00004 -0.00021 -0.00016 1.88171 A7 1.97073 -0.00020 0.00014 -0.00041 -0.00037 1.97035 A8 1.90520 0.00049 -0.00681 -0.00087 -0.00766 1.89754 A9 1.91866 -0.00046 0.00725 0.00049 0.00777 1.92643 A10 1.90134 0.00023 0.00035 -0.00178 -0.00154 1.89979 A11 1.91025 0.00004 -0.00123 0.00418 0.00283 1.91308 A12 1.85392 -0.00010 0.00035 -0.00175 -0.00127 1.85265 A13 1.97128 -0.00024 0.00021 -0.00090 -0.00079 1.97049 A14 1.90142 0.00023 0.00036 -0.00183 -0.00159 1.89983 A15 1.91062 0.00003 -0.00119 0.00373 0.00243 1.91304 A16 1.90506 0.00051 -0.00683 -0.00052 -0.00733 1.89773 A17 1.91890 -0.00046 0.00728 -0.00008 0.00723 1.92614 A18 1.85269 -0.00005 0.00020 -0.00042 -0.00008 1.85261 A19 1.94689 -0.00002 -0.00007 0.00015 0.00007 1.94696 A20 1.93066 0.00002 0.00035 -0.00209 -0.00174 1.92892 A21 1.93707 0.00002 -0.00030 0.00221 0.00191 1.93898 A22 1.88423 0.00001 -0.00007 0.00032 0.00025 1.88448 A23 1.88185 0.00001 0.00004 -0.00010 -0.00006 1.88179 A24 1.88069 -0.00003 0.00006 -0.00051 -0.00045 1.88024 D1 -1.07447 -0.00029 0.00279 0.00416 0.00696 -1.06751 D2 1.04306 0.00022 -0.00170 0.00102 -0.00061 1.04245 D3 3.07008 0.00013 -0.00080 -0.00131 -0.00219 3.06789 D4 1.01195 -0.00030 0.00287 0.00385 0.00672 1.01868 D5 3.12947 0.00021 -0.00162 0.00071 -0.00084 3.12863 D6 -1.12668 0.00012 -0.00073 -0.00162 -0.00242 -1.12911 D7 3.11115 -0.00031 0.00269 0.00485 0.00755 3.11869 D8 -1.05452 0.00020 -0.00180 0.00170 -0.00002 -1.05454 D9 0.97251 0.00011 -0.00090 -0.00062 -0.00160 0.97091 D10 2.79253 0.00172 0.00000 0.00000 0.00000 2.79253 D11 0.67257 0.00107 0.00837 0.00255 0.01093 0.68350 D12 -1.34636 0.00099 0.00858 0.00201 0.01058 -1.33578 D13 0.67282 0.00106 0.00840 0.00263 0.01104 0.68386 D14 -1.44714 0.00041 0.01678 0.00517 0.02197 -1.42517 D15 2.81712 0.00033 0.01699 0.00464 0.02162 2.83873 D16 -1.34733 0.00103 0.00847 0.00340 0.01186 -1.33547 D17 2.81590 0.00038 0.01684 0.00595 0.02279 2.83869 D18 0.79697 0.00030 0.01705 0.00541 0.02244 0.81940 D19 3.11125 -0.00031 0.00270 0.00467 0.00738 3.11863 D20 -1.07434 -0.00030 0.00281 0.00375 0.00657 -1.06778 D21 1.01234 -0.00032 0.00291 0.00319 0.00610 1.01844 D22 -1.05403 0.00018 -0.00174 0.00137 -0.00030 -1.05433 D23 1.04355 0.00019 -0.00164 0.00046 -0.00111 1.04245 D24 3.13024 0.00017 -0.00154 -0.00011 -0.00157 3.12867 D25 0.97158 0.00015 -0.00102 0.00053 -0.00056 0.97102 D26 3.06917 0.00017 -0.00091 -0.00038 -0.00137 3.06780 D27 -1.12734 0.00015 -0.00081 -0.00095 -0.00183 -1.12917 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.020087 0.001800 NO RMS Displacement 0.006704 0.001200 NO Predicted change in Energy=-2.439528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615100 -0.654481 0.240851 2 6 0 0.378313 0.333332 0.846924 3 6 0 1.678537 -0.333237 1.301287 4 6 0 2.833203 0.654489 1.446408 5 1 0 3.744595 0.159071 1.793978 6 1 0 3.053118 1.131092 0.486457 7 1 0 2.587695 1.445206 2.162739 8 1 0 1.959941 -1.099080 0.566980 9 1 0 1.509468 -0.863957 2.245881 10 1 0 0.615544 1.099139 0.097198 11 1 0 -0.077818 0.864038 1.691233 12 1 0 -0.189090 -1.131121 -0.647084 13 1 0 -0.869148 -1.445175 0.954187 14 1 0 -1.544691 -0.159315 -0.055025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526423 0.000000 3 C 2.547252 1.530145 0.000000 4 C 3.880408 2.547354 1.526406 0.000000 5 H 4.699043 3.501305 2.180299 1.094020 0.000000 6 H 4.087104 2.814417 2.167413 1.094084 1.769909 7 H 4.284884 2.801607 2.175207 1.094823 1.768770 8 H 2.633413 2.152144 1.097684 2.147321 2.504687 9 H 2.928791 2.161041 1.096589 2.167282 2.499318 10 H 2.147161 1.097646 2.152088 2.633647 3.681542 11 H 2.167528 1.096614 2.161089 2.928804 3.888235 12 H 1.094120 2.167632 2.814392 4.087221 4.805960 13 H 1.094799 2.175029 2.801355 4.284656 4.956357 14 H 1.094017 2.180403 3.501290 4.699206 5.612195 6 7 8 9 10 6 H 0.000000 7 H 1.767826 0.000000 8 H 2.484993 3.068210 0.000000 9 H 3.075492 2.549846 1.754114 0.000000 10 H 2.468666 2.876735 2.619211 3.044616 0.000000 11 H 3.365348 2.768579 3.044707 2.411033 1.754130 12 H 4.112717 4.716259 2.468464 3.365372 2.485045 13 H 4.715941 4.665262 2.876362 2.768412 3.067943 14 H 4.806059 4.956771 3.681372 3.888262 2.504694 11 12 13 14 11 H 0.000000 12 H 3.075836 0.000000 13 H 2.549884 1.767817 0.000000 14 H 2.499677 1.769914 1.768701 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6079434 3.6581285 3.4581322 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6941299677 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000774 -0.000350 0.002325 Rot= 1.000000 -0.000010 0.000000 -0.000054 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159950. 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) = -157.296503959 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042487849D-01 E2= -0.6029422726D-01 alpha-beta T2 = 0.1355321492D+00 E2= -0.4076031172D+00 beta-beta T2 = 0.2042487849D-01 E2= -0.6029422726D-01 ANorm= 0.1084611408D+01 E2 = -0.5281915717D+00 EUMP2 = -0.15782469553029D+03 IDoAtm=11111111111111 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=6141821. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.43D-05 Max=3.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.43D-06 Max=7.85D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-06 Max=9.38D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.42D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.47D-08 Max=3.40D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.96D-09 Max=5.96D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.03D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-10 Max=1.19D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-11 Max=1.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072341 -0.000406210 0.002428321 2 6 0.001226869 0.000723271 -0.002376655 3 6 0.000506232 -0.000734895 -0.002566614 4 6 -0.000669202 0.000394238 0.002527340 5 1 -0.000010734 0.000008995 -0.000008521 6 1 0.000023678 0.000022381 -0.000005082 7 1 -0.000001821 -0.000021662 0.000000967 8 1 0.000000705 0.000035010 0.000000448 9 1 0.000030004 -0.000016483 0.000019866 10 1 0.000012814 0.000000017 -0.000005240 11 1 -0.000045911 -0.000009680 -0.000023578 12 1 -0.000004507 0.000005857 0.000006797 13 1 -0.000012678 -0.000003772 0.000002085 14 1 0.000016894 0.000002933 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566614 RMS 0.000834825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427790 RMS 0.000519304 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 17 out of 19 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= -2.45D-05 DEPred=-2.44D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 4.0363D+00 1.6523D-01 Trust test= 1.00D+00 RLast= 5.51D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00318 0.00423 0.01442 0.03713 0.04262 Eigenvalues --- 0.04514 0.05458 0.05554 0.05567 0.05636 Eigenvalues --- 0.07715 0.08738 0.10291 0.12363 0.13446 Eigenvalues --- 0.15328 0.15878 0.16228 0.16449 0.16622 Eigenvalues --- 0.22084 0.24150 0.29974 0.31490 0.33768 Eigenvalues --- 0.33960 0.34053 0.34199 0.34287 0.34592 Eigenvalues --- 0.34843 0.35088 0.35396 0.35598 0.36294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.03158129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01130 -0.01130 Iteration 1 RMS(Cart)= 0.00068467 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88452 -0.00001 0.00000 0.00002 0.00002 2.88454 R2 2.06759 -0.00001 0.00000 -0.00003 -0.00003 2.06756 R3 2.06887 0.00001 0.00000 0.00002 0.00002 2.06889 R4 2.06739 -0.00001 0.00000 -0.00004 -0.00004 2.06736 R5 2.89156 0.00002 -0.00001 -0.00004 -0.00005 2.89151 R6 2.07425 0.00001 0.00000 0.00004 0.00004 2.07429 R7 2.07230 0.00000 0.00000 -0.00001 -0.00001 2.07229 R8 2.88449 0.00000 0.00000 0.00005 0.00004 2.88453 R9 2.07432 -0.00002 0.00000 -0.00006 -0.00005 2.07427 R10 2.07225 0.00002 -0.00001 0.00004 0.00004 2.07229 R11 2.06740 -0.00002 0.00000 -0.00004 -0.00004 2.06735 R12 2.06752 0.00002 0.00000 0.00005 0.00005 2.06757 R13 2.06892 -0.00001 0.00000 -0.00003 -0.00003 2.06888 A1 1.92917 0.00000 -0.00002 0.00005 0.00004 1.92920 A2 1.93874 0.00002 0.00001 0.00010 0.00011 1.93885 A3 1.94709 -0.00002 0.00000 -0.00018 -0.00018 1.94691 A4 1.88021 0.00000 0.00000 0.00005 0.00005 1.88026 A5 1.88445 0.00000 0.00000 -0.00002 -0.00002 1.88443 A6 1.88171 0.00000 0.00000 0.00001 0.00001 1.88172 A7 1.97035 0.00004 0.00000 0.00021 0.00020 1.97056 A8 1.89754 0.00099 -0.00009 0.00005 -0.00003 1.89750 A9 1.92643 -0.00103 0.00009 -0.00046 -0.00037 1.92606 A10 1.89979 -0.00006 -0.00002 -0.00019 -0.00021 1.89959 A11 1.91308 0.00007 0.00003 0.00037 0.00040 1.91348 A12 1.85265 0.00000 -0.00001 0.00001 0.00000 1.85265 A13 1.97049 0.00002 -0.00001 0.00008 0.00007 1.97056 A14 1.89983 -0.00004 -0.00002 -0.00025 -0.00027 1.89956 A15 1.91304 0.00007 0.00003 0.00044 0.00046 1.91351 A16 1.89773 0.00097 -0.00008 -0.00020 -0.00028 1.89745 A17 1.92614 -0.00100 0.00008 -0.00014 -0.00006 1.92608 A18 1.85261 0.00000 0.00000 0.00006 0.00006 1.85267 A19 1.94696 0.00000 0.00000 -0.00007 -0.00007 1.94689 A20 1.92892 0.00004 -0.00002 0.00035 0.00033 1.92925 A21 1.93898 -0.00002 0.00002 -0.00016 -0.00014 1.93884 A22 1.88448 -0.00002 0.00000 -0.00006 -0.00006 1.88442 A23 1.88179 0.00000 0.00000 -0.00007 -0.00007 1.88172 A24 1.88024 -0.00001 -0.00001 0.00001 0.00001 1.88025 D1 -1.06751 -0.00043 0.00008 0.00077 0.00085 -1.06665 D2 1.04245 0.00021 -0.00001 0.00071 0.00070 1.04315 D3 3.06789 0.00021 -0.00002 0.00049 0.00047 3.06836 D4 1.01868 -0.00042 0.00008 0.00094 0.00102 1.01969 D5 3.12863 0.00022 -0.00001 0.00087 0.00086 3.12949 D6 -1.12911 0.00022 -0.00003 0.00066 0.00063 -1.12848 D7 3.11869 -0.00042 0.00009 0.00089 0.00098 3.11967 D8 -1.05454 0.00022 0.00000 0.00082 0.00082 -1.05372 D9 0.97091 0.00022 -0.00002 0.00061 0.00059 0.97150 D10 2.79253 0.00243 0.00000 0.00000 0.00000 2.79253 D11 0.68350 0.00122 0.00012 0.00037 0.00050 0.68400 D12 -1.33578 0.00120 0.00012 0.00020 0.00032 -1.33547 D13 0.68386 0.00119 0.00012 -0.00007 0.00006 0.68392 D14 -1.42517 -0.00002 0.00025 0.00030 0.00055 -1.42462 D15 2.83873 -0.00003 0.00024 0.00013 0.00037 2.83911 D16 -1.33547 0.00118 0.00013 -0.00018 -0.00005 -1.33551 D17 2.83869 -0.00003 0.00026 0.00019 0.00045 2.83914 D18 0.81940 -0.00004 0.00025 0.00002 0.00027 0.81967 D19 3.11863 -0.00043 0.00008 0.00102 0.00110 3.11973 D20 -1.06778 -0.00042 0.00007 0.00113 0.00121 -1.06657 D21 1.01844 -0.00041 0.00007 0.00127 0.00134 1.01978 D22 -1.05433 0.00021 0.00000 0.00061 0.00061 -1.05372 D23 1.04245 0.00021 -0.00001 0.00073 0.00071 1.04316 D24 3.12867 0.00022 -0.00002 0.00086 0.00084 3.12951 D25 0.97102 0.00021 -0.00001 0.00050 0.00049 0.97151 D26 3.06780 0.00022 -0.00002 0.00061 0.00060 3.06839 D27 -1.12917 0.00022 -0.00002 0.00075 0.00073 -1.12844 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.064922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615206 -0.654577 0.240918 2 6 0 0.378327 0.333189 0.846894 3 6 0 1.678563 -0.333196 1.301405 4 6 0 2.833235 0.654575 1.446414 5 1 0 3.744859 0.158967 1.793030 6 1 0 3.052650 1.132126 0.486787 7 1 0 2.588079 1.444574 2.163631 8 1 0 1.960066 -1.098713 0.566840 9 1 0 1.509909 -0.864186 2.245946 10 1 0 0.615746 1.098802 0.097001 11 1 0 -0.078216 0.864097 1.690844 12 1 0 -0.188964 -1.132003 -0.646466 13 1 0 -0.870208 -1.444657 0.954607 14 1 0 -1.544274 -0.158997 -0.055838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526432 0.000000 3 C 2.547410 1.530119 0.000000 4 C 3.880573 2.547408 1.526429 0.000000 5 H 4.699051 3.501295 2.180252 1.093996 0.000000 6 H 4.087288 2.814246 2.167691 1.094113 1.769876 7 H 4.285358 2.802138 2.175113 1.094806 1.768692 8 H 2.633536 2.151900 1.097655 2.147112 2.504154 9 H 2.929195 2.161372 1.096609 2.167274 2.499396 10 H 2.147159 1.097666 2.151926 2.633536 3.681189 11 H 2.167260 1.096607 2.161352 2.929196 3.888901 12 H 1.094106 2.167655 2.814241 4.087260 4.805488 13 H 1.094808 2.175127 2.802115 4.285340 4.957157 14 H 1.093998 2.180268 3.501305 4.699069 5.611983 6 7 8 9 10 6 H 0.000000 7 H 1.767840 0.000000 8 H 2.485315 3.067972 0.000000 9 H 3.075703 2.549431 1.754150 0.000000 10 H 2.468105 2.877606 2.618590 3.044801 0.000000 11 H 3.365102 2.769406 3.044766 2.411895 1.754140 12 H 4.113223 4.716711 2.468107 3.365106 2.485315 13 H 4.716723 4.665741 2.877585 2.769378 3.068017 14 H 4.805533 4.957199 3.681195 3.888899 2.504217 11 12 13 14 11 H 0.000000 12 H 3.075663 0.000000 13 H 2.549439 1.767846 0.000000 14 H 2.499389 1.769873 1.768696 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6100143 3.6577971 3.4578765 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6924018660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000013 -0.000105 0.000049 Rot= 1.000000 0.000013 -0.000001 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6159950. 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) = -157.296505190 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042483354D-01 E2= -0.6029405057D-01 alpha-beta T2 = 0.1355318137D+00 E2= -0.4076023616D+00 beta-beta T2 = 0.2042483354D-01 E2= -0.6029405057D-01 ANorm= 0.1084611212D+01 E2 = -0.5281904628D+00 EUMP2 = -0.15782469565287D+03 IDoAtm=11111111111111 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=6141821. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.44D-05 Max=3.83D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.43D-06 Max=7.85D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-06 Max=9.38D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.42D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.47D-08 Max=3.40D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.96D-09 Max=5.95D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.03D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-10 Max=1.19D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-11 Max=1.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054191 -0.000410616 0.002423890 2 6 0.001192482 0.000740073 -0.002373213 3 6 0.000547313 -0.000734455 -0.002611148 4 6 -0.000683518 0.000415353 0.002557281 5 1 0.000001725 -0.000001279 -0.000001434 6 1 -0.000001522 -0.000002907 0.000002267 7 1 0.000003372 0.000000572 0.000001747 8 1 -0.000003360 -0.000001276 -0.000000535 9 1 0.000008434 0.000001554 0.000003116 10 1 0.000001672 -0.000008278 0.000003422 11 1 -0.000009648 0.000000609 -0.000000950 12 1 -0.000001699 -0.000002621 -0.000001317 13 1 -0.000001990 0.000001552 -0.000001634 14 1 0.000000929 0.000001720 -0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611148 RMS 0.000839414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430437 RMS 0.000519585 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-07 DEPred=-1.06D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.85D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00287 0.00423 0.01428 0.03840 0.04263 Eigenvalues --- 0.04524 0.05438 0.05555 0.05609 0.05648 Eigenvalues --- 0.07714 0.08481 0.09727 0.12401 0.13437 Eigenvalues --- 0.15074 0.16113 0.16263 0.16482 0.16829 Eigenvalues --- 0.22109 0.23894 0.29849 0.31197 0.33765 Eigenvalues --- 0.33959 0.34126 0.34202 0.34381 0.34638 Eigenvalues --- 0.34981 0.35206 0.35378 0.35595 0.36166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.50083820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17464 -0.17588 0.00123 Iteration 1 RMS(Cart)= 0.00024223 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88454 -0.00001 0.00000 -0.00002 -0.00002 2.88452 R2 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R3 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R4 2.06736 0.00000 -0.00001 0.00001 0.00000 2.06736 R5 2.89151 0.00002 -0.00001 0.00005 0.00004 2.89155 R6 2.07429 -0.00001 0.00001 -0.00003 -0.00002 2.07427 R7 2.07229 0.00000 0.00000 0.00001 0.00001 2.07230 R8 2.88453 0.00000 0.00001 -0.00003 -0.00002 2.88451 R9 2.07427 0.00000 -0.00001 0.00001 0.00000 2.07427 R10 2.07229 0.00000 0.00001 -0.00001 0.00000 2.07229 R11 2.06735 0.00000 -0.00001 0.00001 0.00000 2.06736 R12 2.06757 0.00000 0.00001 -0.00002 -0.00001 2.06757 R13 2.06888 0.00000 -0.00001 0.00001 0.00000 2.06888 A1 1.92920 0.00000 0.00001 0.00003 0.00004 1.92924 A2 1.93885 0.00000 0.00002 0.00001 0.00003 1.93888 A3 1.94691 0.00000 -0.00003 -0.00002 -0.00005 1.94686 A4 1.88026 0.00000 0.00001 -0.00001 0.00000 1.88026 A5 1.88443 0.00000 0.00000 -0.00001 -0.00001 1.88441 A6 1.88172 0.00000 0.00000 -0.00001 0.00000 1.88171 A7 1.97056 0.00001 0.00004 0.00003 0.00007 1.97062 A8 1.89750 0.00098 0.00000 -0.00005 -0.00004 1.89746 A9 1.92606 -0.00098 -0.00008 0.00002 -0.00006 1.92600 A10 1.89959 -0.00003 -0.00003 -0.00006 -0.00010 1.89949 A11 1.91348 0.00005 0.00007 0.00005 0.00012 1.91360 A12 1.85265 -0.00001 0.00000 0.00001 0.00001 1.85266 A13 1.97056 0.00001 0.00001 0.00005 0.00006 1.97062 A14 1.89956 -0.00003 -0.00005 -0.00002 -0.00007 1.89949 A15 1.91351 0.00004 0.00008 -0.00001 0.00007 1.91358 A16 1.89745 0.00099 -0.00004 0.00006 0.00002 1.89748 A17 1.92608 -0.00098 -0.00002 -0.00007 -0.00008 1.92599 A18 1.85267 -0.00001 0.00001 -0.00002 -0.00001 1.85266 A19 1.94689 0.00000 -0.00001 -0.00002 -0.00003 1.94686 A20 1.92925 0.00000 0.00006 -0.00007 -0.00001 1.92924 A21 1.93884 0.00001 -0.00003 0.00008 0.00005 1.93890 A22 1.88442 0.00000 -0.00001 -0.00001 -0.00002 1.88441 A23 1.88172 0.00000 -0.00001 0.00001 -0.00001 1.88171 A24 1.88025 0.00000 0.00000 0.00000 0.00001 1.88025 D1 -1.06665 -0.00044 0.00014 0.00029 0.00043 -1.06623 D2 1.04315 0.00021 0.00012 0.00019 0.00032 1.04346 D3 3.06836 0.00023 0.00008 0.00019 0.00027 3.06863 D4 1.01969 -0.00044 0.00017 0.00030 0.00047 1.02016 D5 3.12949 0.00021 0.00015 0.00021 0.00036 3.12985 D6 -1.12848 0.00023 0.00011 0.00020 0.00031 -1.12817 D7 3.11967 -0.00044 0.00016 0.00029 0.00045 3.12012 D8 -1.05372 0.00021 0.00014 0.00019 0.00034 -1.05338 D9 0.97150 0.00023 0.00011 0.00019 0.00029 0.97179 D10 2.79253 0.00243 0.00000 0.00000 0.00000 2.79253 D11 0.68400 0.00120 0.00007 -0.00010 -0.00002 0.68397 D12 -1.33547 0.00120 0.00004 -0.00005 -0.00001 -1.33548 D13 0.68392 0.00120 0.00000 0.00009 0.00008 0.68400 D14 -1.42462 -0.00003 0.00007 -0.00001 0.00006 -1.42456 D15 2.83911 -0.00003 0.00004 0.00003 0.00007 2.83918 D16 -1.33551 0.00120 -0.00002 0.00008 0.00006 -1.33545 D17 2.83914 -0.00003 0.00005 -0.00001 0.00004 2.83917 D18 0.81967 -0.00003 0.00002 0.00003 0.00005 0.81972 D19 3.11973 -0.00044 0.00018 0.00019 0.00037 3.12010 D20 -1.06657 -0.00044 0.00020 0.00012 0.00032 -1.06625 D21 1.01978 -0.00044 0.00023 0.00013 0.00036 1.02014 D22 -1.05372 0.00022 0.00011 0.00023 0.00034 -1.05338 D23 1.04316 0.00021 0.00013 0.00017 0.00029 1.04346 D24 3.12951 0.00021 0.00015 0.00018 0.00033 3.12984 D25 0.97151 0.00023 0.00009 0.00021 0.00029 0.97181 D26 3.06839 0.00023 0.00011 0.00014 0.00025 3.06864 D27 -1.12844 0.00023 0.00013 0.00015 0.00028 -1.12816 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-5.659574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5264 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.5351 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0882 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5496 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7312 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9697 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9046 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.7188 -DE/DX = 0.001 ! ! A9 A(1,2,11) 110.3548 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.8383 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.6344 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.149 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9047 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8368 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.6358 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7161 -DE/DX = 0.001 ! ! A17 A(4,3,9) 110.3561 -DE/DX = -0.001 ! ! A18 A(8,3,9) 106.1504 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5487 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.5378 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0875 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9696 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8143 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7303 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -61.1147 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) 59.7678 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 175.8041 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) 58.424 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 179.3066 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) -64.6571 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 178.744 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -60.3735 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) 55.6629 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 160.0002 -DE/DX = 0.0024 ! ! D11 D(1,2,3,8) 39.1901 -DE/DX = 0.0012 ! ! D12 D(1,2,3,9) -76.5166 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) 39.1857 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) -81.6245 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 162.6688 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -76.5193 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 162.6705 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 46.9638 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.7475 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.1101 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.4288 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -60.3736 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 59.7688 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.3077 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.6636 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.806 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.6551 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02506667 RMS(Int)= 0.01769930 Iteration 2 RMS(Cart)= 0.00050444 RMS(Int)= 0.01769723 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.01769723 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01769723 Iteration 1 RMS(Cart)= 0.01645476 RMS(Int)= 0.01164592 Iteration 2 RMS(Cart)= 0.01081613 RMS(Int)= 0.01288965 Iteration 3 RMS(Cart)= 0.00711368 RMS(Int)= 0.01481624 Iteration 4 RMS(Cart)= 0.00468026 RMS(Int)= 0.01640340 Iteration 5 RMS(Cart)= 0.00307994 RMS(Int)= 0.01754799 Iteration 6 RMS(Cart)= 0.00202711 RMS(Int)= 0.01833623 Iteration 7 RMS(Cart)= 0.00133429 RMS(Int)= 0.01886820 Iteration 8 RMS(Cart)= 0.00087832 RMS(Int)= 0.01922358 Iteration 9 RMS(Cart)= 0.00057819 RMS(Int)= 0.01945964 Iteration 10 RMS(Cart)= 0.00038062 RMS(Int)= 0.01961593 Iteration 11 RMS(Cart)= 0.00025057 RMS(Int)= 0.01971918 Iteration 12 RMS(Cart)= 0.00016496 RMS(Int)= 0.01978732 Iteration 13 RMS(Cart)= 0.00010860 RMS(Int)= 0.01983225 Iteration 14 RMS(Cart)= 0.00007149 RMS(Int)= 0.01986185 Iteration 15 RMS(Cart)= 0.00004707 RMS(Int)= 0.01988135 Iteration 16 RMS(Cart)= 0.00003099 RMS(Int)= 0.01989420 Iteration 17 RMS(Cart)= 0.00002040 RMS(Int)= 0.01990266 Iteration 18 RMS(Cart)= 0.00001343 RMS(Int)= 0.01990823 Iteration 19 RMS(Cart)= 0.00000884 RMS(Int)= 0.01991189 Iteration 20 RMS(Cart)= 0.00000582 RMS(Int)= 0.01991431 Iteration 21 RMS(Cart)= 0.00000383 RMS(Int)= 0.01991590 Iteration 22 RMS(Cart)= 0.00000252 RMS(Int)= 0.01991694 Iteration 23 RMS(Cart)= 0.00000166 RMS(Int)= 0.01991763 Iteration 24 RMS(Cart)= 0.00000109 RMS(Int)= 0.01991809 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.01991839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637061 -0.660411 0.274289 2 6 0 0.407455 0.337162 0.769406 3 6 0 1.704075 -0.337169 1.222612 4 6 0 2.829539 0.660414 1.486144 5 1 0 3.728958 0.162089 1.859820 6 1 0 3.095141 1.191298 0.566751 7 1 0 2.528200 1.407647 2.227721 8 1 0 1.978856 -1.102759 0.485576 9 1 0 1.535470 -0.868650 2.166886 10 1 0 0.651655 1.102815 0.021748 11 1 0 -0.048959 0.868569 1.613120 12 1 0 -0.272022 -1.191212 -0.610394 13 1 0 -0.863324 -1.407707 1.042045 14 1 0 -1.573417 -0.162086 0.006292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526862 0.000000 3 C 2.546511 1.530145 0.000000 4 C 3.902625 2.546507 1.526856 0.000000 5 H 4.717259 3.500291 2.180698 1.094036 0.000000 6 H 4.176565 2.827415 2.168278 1.094378 1.770034 7 H 4.255777 2.787504 2.175732 1.095034 1.768780 8 H 2.661453 2.150171 1.097659 2.198540 2.559540 9 H 2.888802 2.163181 1.096610 2.115671 2.442970 10 H 2.198529 1.097657 2.150167 2.661457 3.705842 11 H 2.115683 1.096613 2.163199 2.888806 3.851315 12 H 1.094379 2.168286 2.827412 4.176562 4.892976 13 H 1.095032 2.175725 2.787507 4.255771 4.921592 14 H 1.094035 2.180698 3.500291 4.717254 5.626351 6 7 8 9 10 6 H 0.000000 7 H 1.768346 0.000000 8 H 2.552524 3.104672 0.000000 9 H 3.039143 2.484098 1.754481 0.000000 10 H 2.505091 2.912157 2.615560 3.044573 0.000000 11 H 3.329325 2.703717 3.044589 2.415575 1.754479 12 H 4.289500 4.759223 2.505080 3.329318 2.552516 13 H 4.759220 4.564480 2.912154 2.703713 3.104656 14 H 4.892974 4.921592 3.705836 3.851308 2.559523 11 12 13 14 11 H 0.000000 12 H 3.039156 0.000000 13 H 2.484100 1.768350 0.000000 14 H 2.442973 1.770036 1.768781 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2130788 3.6433076 3.4253448 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6339449504 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.008081 -0.000259 -0.023113 Rot= 1.000000 0.000015 -0.000001 -0.000051 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159868. 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) = -157.295824464 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043116917D-01 E2= -0.6030319115D-01 alpha-beta T2 = 0.1355834315D+00 E2= -0.4076645513D+00 beta-beta T2 = 0.2043116917D-01 E2= -0.6030319115D-01 ANorm= 0.1084640848D+01 E2 = -0.5282709336D+00 EUMP2 = -0.15782409539717D+03 IDoAtm=11111111111111 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=6141749. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-05 Max=3.80D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.45D-06 Max=8.06D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-06 Max=9.63D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.91D-07 Max=2.26D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.12D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-09 Max=5.64D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.68D-10 Max=4.97D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.60D-10 Max=1.31D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-11 Max=1.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381881 0.000458662 -0.005953724 2 6 -0.002838697 -0.001310691 0.008152860 3 6 -0.002863838 0.001309775 0.008149460 4 6 0.001850095 -0.000455777 -0.006142061 5 1 -0.000013597 -0.000013085 -0.000224312 6 1 0.001044462 0.000962735 0.000314344 7 1 -0.001004302 -0.001095638 -0.000362993 8 1 0.004665635 0.003122877 -0.000296517 9 1 -0.004409929 -0.003595372 -0.001691660 10 1 -0.003463941 -0.003120820 -0.003139318 11 1 0.004504824 0.003592728 0.001423739 12 1 -0.001012846 -0.000962266 -0.000404170 13 1 0.001010607 0.001093862 0.000341667 14 1 0.000149647 0.000013010 -0.000167315 ------------------------------------------------------------------- Cartesian Forces: Max 0.008152860 RMS 0.002999749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004955571 RMS 0.001917272 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00423 0.01417 0.03861 0.04272 Eigenvalues --- 0.04539 0.05438 0.05556 0.05607 0.05649 Eigenvalues --- 0.07703 0.08438 0.09808 0.12393 0.13445 Eigenvalues --- 0.15078 0.16114 0.16264 0.16479 0.16829 Eigenvalues --- 0.22134 0.23888 0.29848 0.31212 0.33765 Eigenvalues --- 0.33959 0.34127 0.34200 0.34385 0.34637 Eigenvalues --- 0.34981 0.35204 0.35374 0.35589 0.36156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81926058D-03 EMin= 2.87460829D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03556556 RMS(Int)= 0.00114126 Iteration 2 RMS(Cart)= 0.00107601 RMS(Int)= 0.00033922 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033922 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000525 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88535 -0.00012 0.00000 -0.00100 -0.00100 2.88435 R2 2.06808 0.00046 0.00000 -0.00016 -0.00016 2.06792 R3 2.06931 -0.00072 0.00000 -0.00079 -0.00079 2.06852 R4 2.06743 -0.00008 0.00000 -0.00014 -0.00014 2.06729 R5 2.89155 -0.00080 0.00000 -0.00448 -0.00448 2.88708 R6 2.07427 -0.00081 0.00000 -0.00047 -0.00047 2.07380 R7 2.07230 0.00096 0.00000 0.00094 0.00094 2.07324 R8 2.88534 -0.00012 0.00000 -0.00101 -0.00101 2.88433 R9 2.07427 -0.00081 0.00000 0.00002 0.00002 2.07430 R10 2.07229 0.00096 0.00000 0.00123 0.00123 2.07352 R11 2.06743 -0.00008 0.00000 -0.00008 -0.00008 2.06735 R12 2.06808 0.00046 0.00000 -0.00033 -0.00033 2.06774 R13 2.06931 -0.00072 0.00000 -0.00085 -0.00085 2.06847 A1 1.92927 0.00240 0.00000 0.00400 0.00400 1.93327 A2 1.93892 -0.00235 0.00000 -0.00304 -0.00304 1.93589 A3 1.94694 -0.00004 0.00000 -0.00083 -0.00083 1.94610 A4 1.88042 -0.00003 0.00000 0.00005 0.00005 1.88047 A5 1.88429 -0.00083 0.00000 -0.00085 -0.00085 1.88344 A6 1.88152 0.00085 0.00000 0.00068 0.00068 1.88220 A7 1.96904 -0.00010 0.00000 0.00199 0.00139 1.97043 A8 1.96823 -0.00481 0.00000 -0.05567 -0.05544 1.91278 A9 1.85602 0.00496 0.00000 0.05843 0.05873 1.91475 A10 1.89718 0.00306 0.00000 0.00586 0.00513 1.90232 A11 1.91597 -0.00305 0.00000 -0.01077 -0.01149 1.90448 A12 1.85317 -0.00013 0.00000 0.00145 0.00231 1.85548 A13 1.96904 -0.00010 0.00000 0.00275 0.00216 1.97120 A14 1.89719 0.00306 0.00000 0.00617 0.00549 1.90268 A15 1.91595 -0.00305 0.00000 -0.01077 -0.01152 1.90443 A16 1.96825 -0.00481 0.00000 -0.05539 -0.05515 1.91310 A17 1.85601 0.00496 0.00000 0.05839 0.05868 1.91469 A18 1.85317 -0.00013 0.00000 -0.00001 0.00084 1.85402 A19 1.94694 -0.00004 0.00000 -0.00097 -0.00098 1.94597 A20 1.92926 0.00240 0.00000 0.00352 0.00353 1.93279 A21 1.93894 -0.00235 0.00000 -0.00316 -0.00316 1.93578 A22 1.88429 -0.00083 0.00000 -0.00074 -0.00074 1.88354 A23 1.88152 0.00085 0.00000 0.00080 0.00080 1.88232 A24 1.88042 -0.00003 0.00000 0.00060 0.00060 1.88102 D1 -1.09804 -0.00003 0.00000 0.02641 0.02643 -1.07162 D2 1.05975 0.00021 0.00000 -0.00786 -0.00739 1.05236 D3 3.08391 0.00053 0.00000 -0.00002 -0.00050 3.08341 D4 0.98859 -0.00002 0.00000 0.02712 0.02713 1.01572 D5 -3.13681 0.00022 0.00000 -0.00715 -0.00668 3.13970 D6 -1.11264 0.00054 0.00000 0.00069 0.00021 -1.11244 D7 3.08839 -0.00057 0.00000 0.02535 0.02536 3.11375 D8 -1.03701 -0.00033 0.00000 -0.00893 -0.00845 -1.04546 D9 0.98715 -0.00002 0.00000 -0.00108 -0.00156 0.98559 D10 2.96706 -0.00479 0.00000 0.00000 0.00001 2.96706 D11 0.77045 -0.00078 0.00000 0.06548 0.06557 0.83602 D12 -1.24962 -0.00067 0.00000 0.06794 0.06783 -1.18179 D13 0.77048 -0.00078 0.00000 0.06663 0.06672 0.83720 D14 -1.42613 0.00323 0.00000 0.13211 0.13228 -1.29385 D15 2.83698 0.00334 0.00000 0.13457 0.13455 2.97153 D16 -1.24960 -0.00067 0.00000 0.06751 0.06741 -1.18219 D17 2.83698 0.00334 0.00000 0.13299 0.13297 2.96995 D18 0.81691 0.00344 0.00000 0.13545 0.13523 0.95214 D19 3.08837 -0.00057 0.00000 0.02503 0.02507 3.11344 D20 -1.09807 -0.00003 0.00000 0.02582 0.02586 -1.07221 D21 0.98856 -0.00001 0.00000 0.02683 0.02686 1.01543 D22 -1.03701 -0.00034 0.00000 -0.00801 -0.00755 -1.04456 D23 1.05974 0.00021 0.00000 -0.00722 -0.00676 1.05298 D24 -3.13681 0.00022 0.00000 -0.00622 -0.00576 3.14061 D25 0.98717 -0.00002 0.00000 -0.00181 -0.00230 0.98486 D26 3.08392 0.00053 0.00000 -0.00102 -0.00151 3.08240 D27 -1.11264 0.00054 0.00000 -0.00001 -0.00051 -1.11315 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.097116 0.001800 NO RMS Displacement 0.035616 0.001200 NO Predicted change in Energy=-1.560483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638992 -0.662089 0.283255 2 6 0 0.404647 0.335759 0.778038 3 6 0 1.700565 -0.334859 1.230771 4 6 0 2.825766 0.662152 1.494479 5 1 0 3.732622 0.159930 1.844055 6 1 0 3.076320 1.213628 0.583229 7 1 0 2.531267 1.391223 2.255955 8 1 0 2.017657 -1.054115 0.464611 9 1 0 1.504459 -0.919880 2.138117 10 1 0 0.633870 1.054255 -0.019163 11 1 0 -0.007398 0.919961 1.610253 12 1 0 -0.267063 -1.213845 -0.585487 13 1 0 -0.882628 -1.391379 1.062333 14 1 0 -1.566526 -0.160739 -0.008433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526333 0.000000 3 C 2.545269 1.527776 0.000000 4 C 3.901952 2.545906 1.526319 0.000000 5 H 4.714109 3.498961 2.179493 1.093992 0.000000 6 H 4.172750 2.818943 2.170213 1.094203 1.769377 7 H 4.261241 2.796561 2.172654 1.094586 1.768897 8 H 2.691535 2.152159 1.097670 2.158528 2.513539 9 H 2.846288 2.153145 1.097262 2.159386 2.493426 10 H 2.158117 1.097410 2.151699 2.692446 3.724737 11 H 2.159332 1.097112 2.153072 2.847225 3.823619 12 H 1.094294 2.170637 2.818327 4.172675 4.877234 13 H 1.094616 2.172765 2.795978 4.260978 4.931347 14 H 1.093961 2.179580 3.498546 4.714671 5.622767 6 7 8 9 10 6 H 0.000000 7 H 1.768229 0.000000 8 H 2.505494 3.074474 0.000000 9 H 3.072504 2.531683 1.755567 0.000000 10 H 2.520682 2.981581 2.567903 3.051064 0.000000 11 H 3.263486 2.661548 3.051282 2.439133 1.756205 12 H 4.293801 4.763488 2.519556 3.262319 2.505330 13 H 4.763284 4.563144 2.980381 2.660415 3.074171 14 H 4.878008 4.932336 3.724011 3.822947 2.513576 11 12 13 14 11 H 0.000000 12 H 3.072755 0.000000 13 H 2.531509 1.767978 0.000000 14 H 2.493779 1.769358 1.768822 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2451377 3.6453453 3.4288238 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6839167776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003354 -0.001022 0.009490 Rot= 1.000000 0.000080 -0.000004 -0.000248 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159840. 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) = -157.297494001 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042622076D-01 E2= -0.6030270052D-01 alpha-beta T2 = 0.1354859281D+00 E2= -0.4075567322D+00 beta-beta T2 = 0.2042622076D-01 E2= -0.6030270052D-01 ANorm= 0.1084591338D+01 E2 = -0.5281621332D+00 EUMP2 = -0.15782565613410D+03 IDoAtm=11111111111111 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=6141825. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-05 Max=3.76D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.36D-06 Max=7.92D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-06 Max=9.55D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.38D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.54D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.16D-10 Max=4.87D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.62D-10 Max=1.16D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-11 Max=1.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239927 0.000053282 0.000712652 2 6 0.000402872 0.000141012 -0.000186738 3 6 -0.000143111 -0.000499657 -0.000274231 4 6 -0.000315672 -0.000145360 0.000673439 5 1 -0.000005312 0.000034203 -0.000037111 6 1 0.000005568 0.000121232 -0.000014977 7 1 -0.000017305 -0.000003276 0.000014447 8 1 0.000473516 0.000473639 -0.000026958 9 1 -0.000078276 -0.000371293 -0.000326342 10 1 -0.000371409 -0.000271661 -0.000353014 11 1 0.000245337 0.000483535 -0.000208758 12 1 0.000028335 -0.000038126 0.000017712 13 1 0.000007012 0.000036880 0.000040536 14 1 0.000008371 -0.000014411 -0.000030656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712652 RMS 0.000271835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685075 RMS 0.000204622 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-1.56D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.0363D+00 9.8270D-01 Trust test= 1.00D+00 RLast= 3.28D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00423 0.01449 0.03859 0.04260 Eigenvalues --- 0.04526 0.05444 0.05549 0.05621 0.05635 Eigenvalues --- 0.07725 0.08496 0.09610 0.12397 0.13432 Eigenvalues --- 0.15047 0.16090 0.16258 0.16473 0.16831 Eigenvalues --- 0.22135 0.23900 0.29856 0.31199 0.33765 Eigenvalues --- 0.33960 0.34126 0.34202 0.34381 0.34638 Eigenvalues --- 0.34985 0.35202 0.35379 0.35592 0.36171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69351244D-05 EMin= 2.87353333D-03 Quartic linear search produced a step of 0.11724. Iteration 1 RMS(Cart)= 0.00977900 RMS(Int)= 0.00007949 Iteration 2 RMS(Cart)= 0.00006487 RMS(Int)= 0.00004717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004717 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88435 -0.00013 -0.00012 -0.00006 -0.00018 2.88417 R2 2.06792 0.00001 -0.00002 -0.00002 -0.00004 2.06788 R3 2.06852 0.00000 -0.00009 0.00017 0.00007 2.06860 R4 2.06729 -0.00001 -0.00002 0.00003 0.00001 2.06730 R5 2.88708 0.00011 -0.00052 0.00025 -0.00027 2.88680 R6 2.07380 0.00000 -0.00005 0.00029 0.00023 2.07404 R7 2.07324 0.00001 0.00011 -0.00023 -0.00012 2.07312 R8 2.88433 -0.00013 -0.00012 -0.00004 -0.00016 2.88417 R9 2.07430 -0.00015 0.00000 -0.00015 -0.00015 2.07415 R10 2.07352 -0.00006 0.00014 -0.00061 -0.00046 2.07306 R11 2.06735 -0.00003 -0.00001 -0.00003 -0.00004 2.06731 R12 2.06774 0.00007 -0.00004 0.00008 0.00004 2.06779 R13 2.06847 0.00001 -0.00010 0.00029 0.00019 2.06866 A1 1.93327 0.00000 0.00047 -0.00174 -0.00127 1.93199 A2 1.93589 -0.00007 -0.00036 0.00153 0.00117 1.93706 A3 1.94610 0.00004 -0.00010 0.00027 0.00017 1.94627 A4 1.88047 0.00002 0.00001 -0.00010 -0.00009 1.88039 A5 1.88344 0.00000 -0.00010 0.00024 0.00014 1.88357 A6 1.88220 0.00002 0.00008 -0.00020 -0.00012 1.88208 A7 1.97043 -0.00020 0.00016 -0.00013 -0.00006 1.97037 A8 1.91278 0.00007 -0.00650 -0.00132 -0.00780 1.90499 A9 1.91475 -0.00010 0.00689 -0.00035 0.00656 1.92131 A10 1.90232 0.00026 0.00060 -0.00211 -0.00161 1.90071 A11 1.90448 0.00008 -0.00135 0.00544 0.00398 1.90847 A12 1.85548 -0.00010 0.00027 -0.00161 -0.00122 1.85427 A13 1.97120 -0.00027 0.00025 -0.00088 -0.00072 1.97048 A14 1.90268 0.00025 0.00064 -0.00243 -0.00189 1.90079 A15 1.90443 0.00009 -0.00135 0.00541 0.00396 1.90839 A16 1.91310 0.00007 -0.00647 -0.00132 -0.00777 1.90533 A17 1.91469 -0.00008 0.00688 -0.00062 0.00629 1.92098 A18 1.85402 -0.00005 0.00010 -0.00010 0.00012 1.85413 A19 1.94597 0.00004 -0.00011 0.00041 0.00029 1.94626 A20 1.93279 0.00008 0.00041 -0.00156 -0.00114 1.93164 A21 1.93578 -0.00006 -0.00037 0.00190 0.00153 1.93731 A22 1.88354 -0.00003 -0.00009 0.00013 0.00004 1.88359 A23 1.88232 0.00000 0.00009 -0.00029 -0.00020 1.88212 A24 1.88102 -0.00004 0.00007 -0.00063 -0.00056 1.88045 D1 -1.07162 -0.00008 0.00310 0.01060 0.01370 -1.05791 D2 1.05236 0.00016 -0.00087 0.00687 0.00606 1.05842 D3 3.08341 0.00003 -0.00006 0.00396 0.00384 3.08725 D4 1.01572 -0.00010 0.00318 0.01034 0.01352 1.02924 D5 3.13970 0.00014 -0.00078 0.00660 0.00588 -3.13761 D6 -1.11244 0.00001 0.00002 0.00370 0.00366 -1.10878 D7 3.11375 -0.00010 0.00297 0.01130 0.01428 3.12803 D8 -1.04546 0.00014 -0.00099 0.00756 0.00664 -1.03882 D9 0.98559 0.00000 -0.00018 0.00466 0.00441 0.99000 D10 2.96706 0.00069 0.00000 0.00000 0.00000 2.96706 D11 0.83602 0.00060 0.00769 0.00403 0.01172 0.84774 D12 -1.18179 0.00047 0.00795 0.00251 0.01045 -1.17134 D13 0.83720 0.00055 0.00782 0.00328 0.01111 0.84830 D14 -1.29385 0.00046 0.01551 0.00730 0.02283 -1.27102 D15 2.97153 0.00033 0.01577 0.00579 0.02156 2.99309 D16 -1.18219 0.00048 0.00790 0.00337 0.01126 -1.17093 D17 2.96995 0.00040 0.01559 0.00740 0.02298 2.99294 D18 0.95214 0.00027 0.01586 0.00588 0.02172 0.97386 D19 3.11344 -0.00009 0.00294 0.01132 0.01427 3.12771 D20 -1.07221 -0.00006 0.00303 0.01071 0.01374 -1.05847 D21 1.01543 -0.00009 0.00315 0.01013 0.01328 1.02871 D22 -1.04456 0.00009 -0.00089 0.00665 0.00583 -1.03873 D23 1.05298 0.00013 -0.00079 0.00604 0.00531 1.05829 D24 3.14061 0.00010 -0.00068 0.00546 0.00485 -3.13772 D25 0.98486 0.00003 -0.00027 0.00542 0.00508 0.98995 D26 3.08240 0.00007 -0.00018 0.00481 0.00456 3.08696 D27 -1.11315 0.00004 -0.00006 0.00423 0.00410 -1.10904 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.022534 0.001800 NO RMS Displacement 0.009780 0.001200 NO Predicted change in Energy=-2.614783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639469 -0.662181 0.285403 2 6 0 0.404210 0.335451 0.780242 3 6 0 1.699871 -0.335366 1.232925 4 6 0 2.824512 0.662196 1.496451 5 1 0 3.736194 0.159409 1.832328 6 1 0 3.064396 1.222846 0.587904 7 1 0 2.536117 1.383870 2.267398 8 1 0 2.021622 -1.045314 0.460165 9 1 0 1.505524 -0.930112 2.134011 10 1 0 0.633768 1.045313 -0.024727 11 1 0 -0.005021 0.930139 1.606314 12 1 0 -0.261113 -1.222992 -0.574699 13 1 0 -0.894143 -1.383765 1.068173 14 1 0 -1.561902 -0.159496 -0.019873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526238 0.000000 3 C 2.545019 1.527630 0.000000 4 C 3.901254 2.545109 1.526235 0.000000 5 H 4.713218 3.498570 2.179610 1.093971 0.000000 6 H 4.166948 2.810881 2.169333 1.094226 1.769407 7 H 4.266026 2.802828 2.173756 1.094689 1.768834 8 H 2.694205 2.150578 1.097592 2.152699 2.504785 9 H 2.844316 2.155743 1.097018 2.163713 2.500792 10 H 2.152406 1.097532 2.150474 2.694461 3.722704 11 H 2.163981 1.097050 2.155825 2.844314 3.826460 12 H 1.094275 2.169623 2.810844 4.167095 4.866547 13 H 1.094655 2.173552 2.802711 4.265885 4.940176 14 H 1.093969 2.179622 3.498514 4.713284 5.621581 6 7 8 9 10 6 H 0.000000 7 H 1.767967 0.000000 8 H 2.499649 3.071113 0.000000 9 H 3.075021 2.536617 1.755388 0.000000 10 H 2.512924 2.997898 2.555775 3.053262 0.000000 11 H 3.247177 2.664637 3.053417 2.453720 1.755452 12 H 4.288680 4.764215 2.512647 3.247136 2.499698 13 H 4.763938 4.567781 2.997650 2.664622 3.070727 14 H 4.866507 4.940379 3.722467 3.826508 2.504507 11 12 13 14 11 H 0.000000 12 H 3.075447 0.000000 13 H 2.536589 1.767937 0.000000 14 H 2.501133 1.769437 1.768779 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2402167 3.6466468 3.4297137 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6929186150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000786 -0.000296 0.002345 Rot= 1.000000 -0.000003 0.000003 -0.000016 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159842. 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) = -157.297520903 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042649663D-01 E2= -0.6030439615D-01 alpha-beta T2 = 0.1354797625D+00 E2= -0.4075525942D+00 beta-beta T2 = 0.2042649663D-01 E2= -0.6030439615D-01 ANorm= 0.1084588750D+01 E2 = -0.5281613865D+00 EUMP2 = -0.15782568228969D+03 IDoAtm=11111111111111 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=6141863. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-05 Max=3.77D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.36D-06 Max=7.96D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.42D-06 Max=9.60D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.45D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.65D-09 Max=5.56D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.20D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-10 Max=1.19D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574412 -0.000125285 0.001405827 2 6 0.000636905 0.000232859 -0.001381005 3 6 0.000345887 -0.000261512 -0.001396445 4 6 -0.000424295 0.000112674 0.001405857 5 1 -0.000009760 0.000009594 -0.000000948 6 1 0.000011050 0.000027003 -0.000016526 7 1 -0.000010878 -0.000018208 -0.000005771 8 1 0.000008062 0.000022696 0.000006054 9 1 -0.000005891 -0.000011402 -0.000004038 10 1 0.000008847 0.000033477 -0.000008450 11 1 -0.000001983 -0.000018626 -0.000025210 12 1 0.000017395 0.000015481 0.000008457 13 1 -0.000008488 -0.000011925 0.000009362 14 1 0.000007561 -0.000006826 0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405857 RMS 0.000462966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360216 RMS 0.000291262 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 18 out of 19 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= -2.62D-05 DEPred=-2.61D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 4.0363D+00 1.9418D-01 Trust test= 1.00D+00 RLast= 6.47D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00423 0.01459 0.03848 0.04256 Eigenvalues --- 0.04526 0.05440 0.05551 0.05613 0.05636 Eigenvalues --- 0.07724 0.08502 0.09617 0.12402 0.13437 Eigenvalues --- 0.15015 0.16079 0.16262 0.16479 0.16838 Eigenvalues --- 0.22120 0.23843 0.29868 0.31200 0.33766 Eigenvalues --- 0.33959 0.34125 0.34202 0.34378 0.34638 Eigenvalues --- 0.34986 0.35190 0.35387 0.35592 0.36169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.07881155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00828 -0.00828 Iteration 1 RMS(Cart)= 0.00025222 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 0.00000 0.00000 0.00001 0.00001 2.88418 R2 2.06788 -0.00001 0.00000 -0.00002 -0.00002 2.06786 R3 2.06860 0.00002 0.00000 0.00004 0.00004 2.06864 R4 2.06730 -0.00001 0.00000 -0.00003 -0.00003 2.06728 R5 2.88680 -0.00002 0.00000 -0.00006 -0.00006 2.88674 R6 2.07404 0.00003 0.00000 0.00007 0.00008 2.07411 R7 2.07312 -0.00003 0.00000 -0.00007 -0.00007 2.07305 R8 2.88417 0.00000 0.00000 0.00005 0.00005 2.88421 R9 2.07415 -0.00002 0.00000 -0.00005 -0.00005 2.07410 R10 2.07306 0.00000 0.00000 0.00000 -0.00001 2.07306 R11 2.06731 -0.00001 0.00000 -0.00004 -0.00004 2.06727 R12 2.06779 0.00003 0.00000 0.00007 0.00007 2.06786 R13 2.06866 -0.00001 0.00000 -0.00003 -0.00003 2.06863 A1 1.93199 -0.00004 -0.00001 -0.00021 -0.00022 1.93177 A2 1.93706 0.00001 0.00001 0.00004 0.00005 1.93711 A3 1.94627 0.00001 0.00000 0.00009 0.00009 1.94636 A4 1.88039 0.00001 0.00000 0.00004 0.00004 1.88043 A5 1.88357 0.00001 0.00000 0.00004 0.00004 1.88361 A6 1.88208 -0.00001 0.00000 0.00001 0.00001 1.88209 A7 1.97037 -0.00003 0.00000 -0.00015 -0.00015 1.97022 A8 1.90499 0.00058 -0.00006 0.00026 0.00020 1.90518 A9 1.92131 -0.00055 0.00005 -0.00017 -0.00012 1.92120 A10 1.90071 -0.00001 -0.00001 0.00010 0.00008 1.90079 A11 1.90847 0.00004 0.00003 0.00000 0.00004 1.90850 A12 1.85427 -0.00001 -0.00001 -0.00003 -0.00004 1.85423 A13 1.97048 -0.00005 -0.00001 -0.00025 -0.00026 1.97023 A14 1.90079 0.00000 -0.00002 0.00001 0.00000 1.90078 A15 1.90839 0.00004 0.00003 0.00012 0.00015 1.90854 A16 1.90533 0.00055 -0.00006 -0.00012 -0.00019 1.90514 A17 1.92098 -0.00052 0.00005 0.00017 0.00022 1.92120 A18 1.85413 -0.00001 0.00000 0.00009 0.00009 1.85423 A19 1.94626 0.00001 0.00000 0.00010 0.00010 1.94636 A20 1.93164 0.00002 -0.00001 0.00014 0.00013 1.93177 A21 1.93731 -0.00003 0.00001 -0.00025 -0.00023 1.93708 A22 1.88359 -0.00001 0.00000 0.00004 0.00004 1.88362 A23 1.88212 0.00001 0.00000 -0.00002 -0.00002 1.88209 A24 1.88045 0.00000 0.00000 -0.00001 -0.00001 1.88044 D1 -1.05791 -0.00025 0.00011 -0.00004 0.00007 -1.05784 D2 1.05842 0.00012 0.00005 0.00017 0.00022 1.05864 D3 3.08725 0.00013 0.00003 0.00019 0.00022 3.08747 D4 1.02924 -0.00025 0.00011 -0.00010 0.00001 1.02926 D5 -3.13761 0.00012 0.00005 0.00011 0.00016 -3.13745 D6 -1.10878 0.00012 0.00003 0.00013 0.00016 -1.10862 D7 3.12803 -0.00025 0.00012 0.00000 0.00012 3.12814 D8 -1.03882 0.00013 0.00005 0.00021 0.00026 -1.03856 D9 0.99000 0.00013 0.00004 0.00023 0.00026 0.99026 D10 2.96706 0.00136 0.00000 0.00000 0.00000 2.96706 D11 0.84774 0.00069 0.00010 0.00031 0.00041 0.84815 D12 -1.17134 0.00068 0.00009 0.00013 0.00022 -1.17112 D13 0.84830 0.00066 0.00009 -0.00030 -0.00021 0.84809 D14 -1.27102 -0.00001 0.00019 0.00001 0.00020 -1.27082 D15 2.99309 -0.00002 0.00018 -0.00017 0.00001 2.99310 D16 -1.17093 0.00066 0.00009 -0.00032 -0.00023 -1.17116 D17 2.99294 -0.00001 0.00019 -0.00001 0.00018 2.99311 D18 0.97386 -0.00002 0.00018 -0.00019 -0.00001 0.97385 D19 3.12771 -0.00025 0.00012 0.00031 0.00043 3.12813 D20 -1.05847 -0.00024 0.00011 0.00051 0.00063 -1.05784 D21 1.02871 -0.00024 0.00011 0.00044 0.00055 1.02926 D22 -1.03873 0.00011 0.00005 0.00007 0.00012 -1.03861 D23 1.05829 0.00012 0.00004 0.00028 0.00032 1.05861 D24 -3.13772 0.00012 0.00004 0.00020 0.00024 -3.13748 D25 0.98995 0.00012 0.00004 0.00020 0.00025 0.99019 D26 3.08696 0.00013 0.00004 0.00041 0.00045 3.08741 D27 -1.10904 0.00013 0.00003 0.00033 0.00037 -1.10868 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-4.701297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,14) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5262 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.094 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.6951 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9853 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5133 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7382 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9208 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8941 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1476 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 110.0831 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 108.9024 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3471 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2416 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9004 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.907 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3426 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1672 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 110.0641 -DE/DX = -0.0005 ! ! A18 A(8,3,9) 106.2341 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5124 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.6751 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9998 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.9215 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8373 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7419 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.614 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) 60.6431 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 176.8862 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) 58.9714 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) -179.7715 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) -63.5284 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 179.2227 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -59.5202 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) 56.7229 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 170.0002 -DE/DX = 0.0014 ! ! D11 D(1,2,3,8) 48.572 -DE/DX = 0.0007 ! ! D12 D(1,2,3,9) -67.1126 -DE/DX = 0.0007 ! ! D13 D(10,2,3,4) 48.6043 -DE/DX = 0.0007 ! ! D14 D(10,2,3,8) -72.824 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 171.4914 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -67.0892 -DE/DX = 0.0007 ! ! D17 D(11,2,3,8) 171.4826 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 55.798 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.2043 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.6456 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 58.9409 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -59.5148 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 60.6353 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -179.7782 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.7199 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.87 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.5436 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02495934 RMS(Int)= 0.01770159 Iteration 2 RMS(Cart)= 0.00050921 RMS(Int)= 0.01769951 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.01769951 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01769951 Iteration 1 RMS(Cart)= 0.01641288 RMS(Int)= 0.01165122 Iteration 2 RMS(Cart)= 0.01080285 RMS(Int)= 0.01289534 Iteration 3 RMS(Cart)= 0.00711220 RMS(Int)= 0.01482312 Iteration 4 RMS(Cart)= 0.00468321 RMS(Int)= 0.01641194 Iteration 5 RMS(Cart)= 0.00308409 RMS(Int)= 0.01755824 Iteration 6 RMS(Cart)= 0.00203113 RMS(Int)= 0.01834803 Iteration 7 RMS(Cart)= 0.00133771 RMS(Int)= 0.01888130 Iteration 8 RMS(Cart)= 0.00088105 RMS(Int)= 0.01923771 Iteration 9 RMS(Cart)= 0.00058029 RMS(Int)= 0.01947457 Iteration 10 RMS(Cart)= 0.00038220 RMS(Int)= 0.01963146 Iteration 11 RMS(Cart)= 0.00025173 RMS(Int)= 0.01973517 Iteration 12 RMS(Cart)= 0.00016580 RMS(Int)= 0.01980363 Iteration 13 RMS(Cart)= 0.00010921 RMS(Int)= 0.01984880 Iteration 14 RMS(Cart)= 0.00007193 RMS(Int)= 0.01987857 Iteration 15 RMS(Cart)= 0.00004738 RMS(Int)= 0.01989820 Iteration 16 RMS(Cart)= 0.00003120 RMS(Int)= 0.01991113 Iteration 17 RMS(Cart)= 0.00002055 RMS(Int)= 0.01991965 Iteration 18 RMS(Cart)= 0.00001354 RMS(Int)= 0.01992526 Iteration 19 RMS(Cart)= 0.00000892 RMS(Int)= 0.01992896 Iteration 20 RMS(Cart)= 0.00000587 RMS(Int)= 0.01993139 Iteration 21 RMS(Cart)= 0.00000387 RMS(Int)= 0.01993300 Iteration 22 RMS(Cart)= 0.00000255 RMS(Int)= 0.01993405 Iteration 23 RMS(Cart)= 0.00000168 RMS(Int)= 0.01993475 Iteration 24 RMS(Cart)= 0.00000111 RMS(Int)= 0.01993521 Iteration 25 RMS(Cart)= 0.00000073 RMS(Int)= 0.01993551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654986 -0.664091 0.321385 2 6 0 0.432753 0.337400 0.701658 3 6 0 1.726473 -0.337398 1.153867 4 6 0 2.814231 0.664096 1.534141 5 1 0 3.714600 0.160024 1.897540 6 1 0 3.095756 1.275407 0.670997 7 1 0 2.466958 1.339712 2.322669 8 1 0 2.043826 -1.047191 0.379182 9 1 0 1.533096 -0.932016 2.055242 10 1 0 0.667124 1.047298 -0.101948 11 1 0 0.022462 0.931907 1.527282 12 1 0 -0.337444 -1.275335 -0.529217 13 1 0 -0.874594 -1.339787 1.154480 14 1 0 -1.585687 -0.160028 0.044736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526685 0.000000 3 C 2.543835 1.527597 0.000000 4 C 3.907726 2.543854 1.526701 0.000000 5 H 4.717702 3.497444 2.180167 1.093989 0.000000 6 H 4.236974 2.823541 2.170079 1.094521 1.769592 7 H 4.215080 2.787525 2.174193 1.094912 1.768900 8 H 2.726479 2.148635 1.097568 2.203623 2.560130 9 H 2.804593 2.157397 1.097015 2.111972 2.444664 10 H 2.203641 1.097573 2.148645 2.726481 3.751309 11 H 2.111950 1.097011 2.157366 2.804593 3.790090 12 H 1.094521 2.170062 2.823517 4.236967 4.936443 13 H 1.094915 2.174203 2.787531 4.215106 4.884902 14 H 1.093993 2.180157 3.497433 4.717710 5.623910 6 7 8 9 10 6 H 0.000000 7 H 1.768486 0.000000 8 H 2.566354 3.107006 0.000000 9 H 3.038217 2.470701 1.755929 0.000000 10 H 2.558854 3.033756 2.552191 3.053041 0.000000 11 H 3.208793 2.602788 3.053011 2.456617 1.755931 12 H 4.442259 4.778744 2.558844 3.208772 2.566386 13 H 4.778774 4.439634 3.033788 2.602810 3.107037 14 H 4.936455 4.884888 3.751303 3.790107 2.560139 11 12 13 14 11 H 0.000000 12 H 3.038196 0.000000 13 H 2.470686 1.768479 0.000000 14 H 2.444669 1.769588 1.768903 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4397191 3.6438434 3.4202480 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6823842081 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= 0.008162 -0.000055 -0.023342 Rot= 1.000000 0.000016 0.000002 0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159898. 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) = -157.296220568 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2043574690D-01 E2= -0.6031994281D-01 alpha-beta T2 = 0.1355518774D+00 E2= -0.4076495626D+00 beta-beta T2 = 0.2043574690D-01 E2= -0.6031994281D-01 ANorm= 0.1084630523D+01 E2 = -0.5282894482D+00 EUMP2 = -0.15782451001655D+03 IDoAtm=11111111111111 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=6141707. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=3.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.37D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.48D-05 Max=3.89D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.48D-06 Max=8.35D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-06 Max=1.05D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-07 Max=2.12D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-08 Max=2.61D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.19D-09 Max=3.98D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.26D-10 Max=3.97D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.36D-10 Max=1.07D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-11 Max=1.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002335553 -0.000029091 -0.007294371 2 6 -0.003140881 -0.000810525 0.009430232 3 6 -0.003404935 0.000813241 0.009328927 4 6 0.002705851 0.000024597 -0.007160663 5 1 0.000045334 0.000001544 -0.000243777 6 1 0.001006655 0.000982708 0.000427035 7 1 -0.000956222 -0.001125710 -0.000521084 8 1 0.004600464 0.003092966 0.000223387 9 1 -0.004169574 -0.003553160 -0.002117425 10 1 -0.003739373 -0.003097432 -0.002690277 11 1 0.004577918 0.003557259 0.000942079 12 1 -0.001053532 -0.000983066 -0.000294186 13 1 0.001074831 0.001129227 0.000188148 14 1 0.000117913 -0.000002559 -0.000218024 ------------------------------------------------------------------- Cartesian Forces: Max 0.009430232 RMS 0.003294838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957243 RMS 0.002054336 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00423 0.01449 0.03849 0.04270 Eigenvalues --- 0.04556 0.05441 0.05552 0.05612 0.05637 Eigenvalues --- 0.07714 0.08458 0.09700 0.12395 0.13447 Eigenvalues --- 0.15014 0.16080 0.16263 0.16478 0.16837 Eigenvalues --- 0.22137 0.23829 0.29867 0.31215 0.33765 Eigenvalues --- 0.33959 0.34126 0.34200 0.34381 0.34637 Eigenvalues --- 0.34985 0.35187 0.35384 0.35588 0.36158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.73803064D-03 EMin= 2.86632544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03555174 RMS(Int)= 0.00109023 Iteration 2 RMS(Cart)= 0.00102764 RMS(Int)= 0.00032215 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00032215 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88502 0.00006 0.00000 -0.00051 -0.00051 2.88451 R2 2.06834 0.00047 0.00000 -0.00023 -0.00023 2.06811 R3 2.06909 -0.00077 0.00000 -0.00066 -0.00066 2.06843 R4 2.06735 -0.00005 0.00000 -0.00023 -0.00023 2.06712 R5 2.88674 -0.00027 0.00000 -0.00269 -0.00269 2.88405 R6 2.07411 -0.00083 0.00000 -0.00002 -0.00002 2.07409 R7 2.07305 0.00092 0.00000 0.00041 0.00041 2.07347 R8 2.88505 0.00005 0.00000 -0.00028 -0.00028 2.88476 R9 2.07410 -0.00083 0.00000 -0.00047 -0.00047 2.07363 R10 2.07306 0.00092 0.00000 0.00113 0.00113 2.07418 R11 2.06734 -0.00004 0.00000 -0.00026 -0.00026 2.06708 R12 2.06834 0.00047 0.00000 0.00024 0.00024 2.06859 R13 2.06908 -0.00077 0.00000 -0.00120 -0.00120 2.06789 A1 1.93180 0.00241 0.00000 0.00291 0.00291 1.93471 A2 1.93714 -0.00238 0.00000 -0.00341 -0.00341 1.93373 A3 1.94644 -0.00002 0.00000 -0.00005 -0.00005 1.94639 A4 1.88059 -0.00002 0.00000 0.00025 0.00025 1.88084 A5 1.88347 -0.00085 0.00000 -0.00063 -0.00063 1.88284 A6 1.88191 0.00086 0.00000 0.00096 0.00096 1.88287 A7 1.96856 0.00020 0.00000 0.00151 0.00099 1.96955 A8 1.97584 -0.00538 0.00000 -0.05384 -0.05359 1.92225 A9 1.85094 0.00531 0.00000 0.05598 0.05625 1.90719 A10 1.89822 0.00305 0.00000 0.00867 0.00803 1.90626 A11 1.91065 -0.00307 0.00000 -0.01044 -0.01107 1.89958 A12 1.85499 -0.00017 0.00000 -0.00039 0.00040 1.85539 A13 1.96857 0.00019 0.00000 0.00152 0.00094 1.96951 A14 1.89822 0.00305 0.00000 0.00832 0.00761 1.90583 A15 1.91069 -0.00307 0.00000 -0.00958 -0.01028 1.90041 A16 1.97580 -0.00537 0.00000 -0.05599 -0.05573 1.92007 A17 1.85095 0.00531 0.00000 0.05809 0.05836 1.90931 A18 1.85499 -0.00017 0.00000 -0.00073 0.00012 1.85511 A19 1.94644 -0.00002 0.00000 -0.00034 -0.00035 1.94609 A20 1.93180 0.00241 0.00000 0.00486 0.00486 1.93667 A21 1.93711 -0.00238 0.00000 -0.00532 -0.00532 1.93180 A22 1.88348 -0.00085 0.00000 -0.00050 -0.00050 1.88298 A23 1.88192 0.00086 0.00000 0.00095 0.00094 1.88285 A24 1.88061 -0.00003 0.00000 0.00040 0.00041 1.88101 D1 -1.08966 0.00019 0.00000 0.02774 0.02774 -1.06191 D2 1.07516 0.00017 0.00000 -0.00224 -0.00180 1.07336 D3 3.10245 0.00040 0.00000 0.00335 0.00291 3.10536 D4 0.99769 0.00019 0.00000 0.02773 0.02773 1.02542 D5 -3.12068 0.00017 0.00000 -0.00225 -0.00182 -3.12249 D6 -1.09339 0.00039 0.00000 0.00334 0.00290 -1.09049 D7 3.09643 -0.00036 0.00000 0.02660 0.02660 3.12303 D8 -1.02193 -0.00037 0.00000 -0.00338 -0.00295 -1.02488 D9 1.00535 -0.00015 0.00000 0.00220 0.00177 1.00712 D10 3.14159 -0.00596 0.00000 0.00000 0.00000 3.14159 D11 0.93468 -0.00142 0.00000 0.06574 0.06583 1.00051 D12 -1.08525 -0.00123 0.00000 0.06722 0.06713 -1.01812 D13 0.93462 -0.00142 0.00000 0.06266 0.06275 0.99737 D14 -1.27229 0.00312 0.00000 0.12840 0.12858 -1.14371 D15 2.99096 0.00331 0.00000 0.12988 0.12988 3.12084 D16 -1.08529 -0.00123 0.00000 0.06401 0.06392 -1.02137 D17 2.99098 0.00331 0.00000 0.12975 0.12976 3.12073 D18 0.97105 0.00349 0.00000 0.13124 0.13105 1.10210 D19 3.09642 -0.00036 0.00000 0.02803 0.02803 3.12445 D20 -1.08965 0.00019 0.00000 0.03046 0.03046 -1.05920 D21 0.99769 0.00019 0.00000 0.03068 0.03068 1.02837 D22 -1.02198 -0.00037 0.00000 -0.00412 -0.00365 -1.02563 D23 1.07513 0.00017 0.00000 -0.00170 -0.00122 1.07391 D24 -3.12071 0.00017 0.00000 -0.00148 -0.00100 -3.12171 D25 1.00528 -0.00015 0.00000 0.00120 0.00073 1.00602 D26 3.10239 0.00040 0.00000 0.00363 0.00316 3.10555 D27 -1.09345 0.00039 0.00000 0.00385 0.00338 -1.09007 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.093661 0.001800 NO RMS Displacement 0.035567 0.001200 NO Predicted change in Energy=-1.508564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657661 -0.664505 0.330058 2 6 0 0.430382 0.336562 0.709495 3 6 0 1.723049 -0.336547 1.162426 4 6 0 2.811147 0.664661 1.541878 5 1 0 3.720862 0.159509 1.879144 6 1 0 3.074897 1.298319 0.689134 7 1 0 2.470125 1.318047 2.350728 8 1 0 2.083562 -0.998739 0.365155 9 1 0 1.504978 -0.981579 2.023315 10 1 0 0.646046 0.999587 -0.138167 11 1 0 0.063826 0.980467 1.518778 12 1 0 -0.332111 -1.297090 -0.501543 13 1 0 -0.895041 -1.319122 1.174572 14 1 0 -1.579495 -0.159569 0.027041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526415 0.000000 3 C 2.543260 1.526175 0.000000 4 C 3.907405 2.543335 1.526552 0.000000 5 H 4.717004 3.496668 2.179682 1.093851 0.000000 6 H 4.232446 2.814045 2.173542 1.094650 1.769261 7 H 4.218609 2.795982 2.169762 1.094279 1.768882 8 H 2.761747 2.152813 1.097319 2.163552 2.512857 9 H 2.764898 2.149041 1.097611 2.155914 2.496599 10 H 2.165199 1.097563 2.153307 2.760867 3.772237 11 H 2.153957 1.097231 2.148147 2.765509 3.765335 12 H 1.094398 2.171826 2.813382 4.231325 4.920970 13 H 1.094567 2.171251 2.796425 4.219732 4.897891 14 H 1.093873 2.179792 3.496744 4.717184 5.623689 6 7 8 9 10 6 H 0.000000 7 H 1.768342 0.000000 8 H 2.522733 3.075618 0.000000 9 H 3.072884 2.515350 1.756288 0.000000 10 H 2.583211 3.102141 2.512587 3.055288 0.000000 11 H 3.139409 2.568342 3.054085 2.486182 1.756364 12 H 4.445398 4.777753 2.583729 3.138368 2.522610 13 H 4.779859 4.434224 3.103205 2.567955 3.078091 14 H 4.922110 4.897172 3.773130 3.764942 2.514750 11 12 13 14 11 H 0.000000 12 H 3.070135 0.000000 13 H 2.515156 1.768258 0.000000 14 H 2.495088 1.768988 1.769143 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4552887 3.6448789 3.4220981 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7076749077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.003209 -0.000550 0.009115 Rot= 1.000000 0.000112 0.000000 -0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159870. 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) = -157.297846150 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042822383D-01 E2= -0.6031074053D-01 alpha-beta T2 = 0.1354655886D+00 E2= -0.4075433896D+00 beta-beta T2 = 0.2042822383D-01 E2= -0.6031074053D-01 ANorm= 0.1084583808D+01 E2 = -0.5281648707D+00 EUMP2 = -0.15782601102112D+03 IDoAtm=11111111111111 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=6141783. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=3.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.48D-05 Max=4.07D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.34D-06 Max=8.03D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-06 Max=9.87D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-08 Max=2.87D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.51D-09 Max=4.23D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-10 Max=3.23D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.55D-11 Max=4.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365309 0.000184828 -0.000760164 2 6 -0.000513869 0.000063580 0.001144944 3 6 -0.000073019 -0.000093559 0.000751671 4 6 0.000025333 -0.000279493 -0.000537957 5 1 0.000079304 -0.000007191 -0.000046975 6 1 -0.000109566 -0.000068585 0.000080263 7 1 0.000060796 0.000112948 0.000088381 8 1 0.000400099 0.000290379 -0.000008516 9 1 0.000040840 -0.000212447 -0.000304485 10 1 -0.000440328 -0.000535468 -0.000191972 11 1 0.000181503 0.000547549 -0.000101861 12 1 -0.000060371 -0.000154039 -0.000021102 13 1 0.000059355 0.000132098 -0.000030191 14 1 -0.000015386 0.000019402 -0.000062035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144944 RMS 0.000331893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619181 RMS 0.000205751 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.51D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 4.0363D+00 9.5924D-01 Trust test= 9.95D-01 RLast= 3.20D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00423 0.01471 0.03872 0.04258 Eigenvalues --- 0.04529 0.05451 0.05545 0.05618 0.05636 Eigenvalues --- 0.07728 0.08539 0.09538 0.12387 0.13434 Eigenvalues --- 0.15016 0.16091 0.16257 0.16463 0.16828 Eigenvalues --- 0.22136 0.23850 0.29882 0.31196 0.33765 Eigenvalues --- 0.33961 0.34126 0.34201 0.34381 0.34636 Eigenvalues --- 0.34962 0.35217 0.35388 0.35590 0.36163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41686445D-05 EMin= 2.86413746D-03 Quartic linear search produced a step of 0.10601. Iteration 1 RMS(Cart)= 0.01146851 RMS(Int)= 0.00009981 Iteration 2 RMS(Cart)= 0.00009355 RMS(Int)= 0.00004054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004054 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88451 -0.00015 -0.00005 -0.00013 -0.00019 2.88432 R2 2.06811 0.00009 -0.00002 0.00023 0.00021 2.06832 R3 2.06843 -0.00012 -0.00007 -0.00017 -0.00024 2.06819 R4 2.06712 0.00004 -0.00002 0.00011 0.00009 2.06721 R5 2.88405 0.00048 -0.00028 0.00123 0.00095 2.88500 R6 2.07409 -0.00026 0.00000 -0.00050 -0.00050 2.07360 R7 2.07347 0.00019 0.00004 0.00029 0.00033 2.07380 R8 2.88476 -0.00022 -0.00003 -0.00067 -0.00070 2.88406 R9 2.07363 -0.00004 -0.00005 0.00017 0.00012 2.07376 R10 2.07418 -0.00012 0.00012 -0.00068 -0.00056 2.07363 R11 2.06708 0.00005 -0.00003 0.00021 0.00019 2.06726 R12 2.06859 -0.00013 0.00003 -0.00038 -0.00036 2.06823 R13 2.06789 0.00011 -0.00013 0.00054 0.00041 2.06830 A1 1.93471 0.00021 0.00031 -0.00024 0.00007 1.93478 A2 1.93373 -0.00016 -0.00036 0.00108 0.00072 1.93445 A3 1.94639 -0.00001 -0.00001 -0.00037 -0.00038 1.94602 A4 1.88084 -0.00003 0.00003 -0.00033 -0.00030 1.88054 A5 1.88284 -0.00007 -0.00007 0.00003 -0.00004 1.88280 A6 1.88287 0.00006 0.00010 -0.00019 -0.00009 1.88278 A7 1.96955 0.00007 0.00010 0.00099 0.00101 1.97056 A8 1.92225 -0.00062 -0.00568 -0.00332 -0.00897 1.91327 A9 1.90719 0.00039 0.00596 0.00058 0.00655 1.91374 A10 1.90626 0.00018 0.00085 -0.00330 -0.00254 1.90372 A11 1.89958 0.00000 -0.00117 0.00592 0.00465 1.90423 A12 1.85539 -0.00002 0.00004 -0.00086 -0.00072 1.85468 A13 1.96951 0.00009 0.00010 0.00094 0.00096 1.97047 A14 1.90583 0.00012 0.00081 -0.00256 -0.00184 1.90399 A15 1.90041 0.00003 -0.00109 0.00457 0.00340 1.90381 A16 1.92007 -0.00045 -0.00591 -0.00028 -0.00616 1.91391 A17 1.90931 0.00021 0.00619 -0.00214 0.00407 1.91338 A18 1.85511 0.00000 0.00001 -0.00057 -0.00046 1.85465 A19 1.94609 0.00003 -0.00004 -0.00001 -0.00005 1.94605 A20 1.93667 -0.00013 0.00052 -0.00273 -0.00221 1.93445 A21 1.93180 0.00017 -0.00056 0.00364 0.00308 1.93487 A22 1.88298 0.00002 -0.00005 -0.00017 -0.00023 1.88275 A23 1.88285 -0.00005 0.00010 -0.00017 -0.00007 1.88278 A24 1.88101 -0.00004 0.00004 -0.00061 -0.00056 1.88045 D1 -1.06191 0.00022 0.00294 0.01584 0.01878 -1.04313 D2 1.07336 0.00005 -0.00019 0.00984 0.00971 1.08307 D3 3.10536 -0.00011 0.00031 0.00724 0.00749 3.11285 D4 1.02542 0.00021 0.00294 0.01598 0.01892 1.04433 D5 -3.12249 0.00004 -0.00019 0.00998 0.00984 -3.11265 D6 -1.09049 -0.00011 0.00031 0.00737 0.00762 -1.08287 D7 3.12303 0.00017 0.00282 0.01622 0.01904 -3.14112 D8 -1.02488 0.00000 -0.00031 0.01022 0.00996 -1.01492 D9 1.00712 -0.00016 0.00019 0.00761 0.00774 1.01486 D10 3.14159 -0.00062 0.00000 0.00000 0.00000 3.14159 D11 1.00051 -0.00019 0.00698 0.00157 0.00855 1.00906 D12 -1.01812 -0.00027 0.00712 0.00113 0.00824 -1.00988 D13 0.99737 0.00000 0.00665 0.00598 0.01264 1.01001 D14 -1.14371 0.00042 0.01363 0.00755 0.02119 -1.12251 D15 3.12084 0.00034 0.01377 0.00711 0.02088 -3.14146 D16 -1.02137 -0.00007 0.00678 0.00555 0.01232 -1.00905 D17 3.12073 0.00035 0.01375 0.00712 0.02088 -3.14157 D18 1.10210 0.00027 0.01389 0.00669 0.02057 1.12267 D19 3.12445 0.00018 0.00297 0.01391 0.01689 3.14134 D20 -1.05920 0.00013 0.00323 0.01183 0.01506 -1.04413 D21 1.02837 0.00012 0.00325 0.01168 0.01493 1.04329 D22 -1.02563 0.00008 -0.00039 0.01106 0.01073 -1.01490 D23 1.07391 0.00003 -0.00013 0.00898 0.00891 1.08281 D24 -3.12171 0.00001 -0.00011 0.00882 0.00877 -3.11294 D25 1.00602 -0.00006 0.00008 0.00897 0.00899 1.01501 D26 3.10555 -0.00011 0.00033 0.00689 0.00717 3.11272 D27 -1.09007 -0.00013 0.00036 0.00673 0.00703 -1.08304 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.029837 0.001800 NO RMS Displacement 0.011469 0.001200 NO Predicted change in Energy=-2.614986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658781 -0.664506 0.331504 2 6 0 0.429090 0.336159 0.712092 3 6 0 1.723105 -0.336188 1.163992 4 6 0 2.810795 0.664494 1.544510 5 1 0 3.726563 0.158877 1.864579 6 1 0 3.061649 1.308312 0.695737 7 1 0 2.478309 1.308397 2.364733 8 1 0 2.087271 -0.989820 0.361246 9 1 0 1.508175 -0.989800 2.018802 10 1 0 0.644089 0.989630 -0.142787 11 1 0 0.064719 0.989889 1.514693 12 1 0 -0.326195 -1.308477 -0.488640 13 1 0 -0.909826 -1.308179 1.180302 14 1 0 -1.574394 -0.158787 0.011251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526316 0.000000 3 C 2.544447 1.526676 0.000000 4 C 3.908399 2.544258 1.526181 0.000000 5 H 4.718000 3.497569 2.179394 1.093948 0.000000 6 H 4.226852 2.806371 2.171484 1.094461 1.769040 7 H 4.227020 2.806380 2.171813 1.094497 1.769093 8 H 2.765414 2.151947 1.097385 2.158786 2.503357 9 H 2.765590 2.151763 1.097317 2.158347 2.502896 10 H 2.158376 1.097300 2.151683 2.765376 3.771116 11 H 2.158799 1.097406 2.152142 2.765449 3.771220 12 H 1.094509 2.171874 2.806451 4.226940 4.910765 13 H 1.094439 2.171581 2.806663 4.226951 4.910865 14 H 1.093919 2.179471 3.497682 4.717897 5.624578 6 7 8 9 10 6 H 0.000000 7 H 1.768003 0.000000 8 H 2.518474 3.073869 0.000000 9 H 3.073289 2.518439 1.755803 0.000000 10 H 2.578620 3.123081 2.501009 3.055692 0.000000 11 H 3.123087 2.578649 3.056208 2.501372 1.755821 12 H 4.441601 4.780691 2.578501 3.123097 2.518404 13 H 4.780528 4.441712 3.123267 2.578988 3.073295 14 H 4.910580 4.910794 3.771061 3.771349 2.502849 11 12 13 14 11 H 0.000000 12 H 3.073865 0.000000 13 H 2.518467 1.768048 0.000000 14 H 2.503295 1.769089 1.769020 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4633242 3.6425575 3.4201014 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6912663378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/359298/Gau-14905.chk" B after Tr= -0.000783 0.000205 0.002325 Rot= 1.000000 -0.000113 -0.000009 -0.000034 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6159828. 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) = -157.297887544 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042696700D-01 E2= -0.6030746824D-01 alpha-beta T2 = 0.1354616311D+00 E2= -0.4075340250D+00 beta-beta T2 = 0.2042696700D-01 E2= -0.6030746824D-01 ANorm= 0.1084580825D+01 E2 = -0.5281489614D+00 EUMP2 = -0.15782603650539D+03 IDoAtm=11111111111111 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=6141745. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.99D-03 Max=3.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-05 Max=4.07D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.34D-06 Max=8.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-06 Max=9.88D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.50D-09 Max=4.23D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.28D-10 Max=3.25D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.88D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071245 0.000009939 0.000051491 2 6 -0.000026284 0.000062767 -0.000082378 3 6 -0.000059317 -0.000097658 0.000075039 4 6 0.000012175 0.000023699 -0.000050002 5 1 -0.000008845 0.000005877 -0.000000939 6 1 0.000010802 0.000016067 -0.000003840 7 1 -0.000017760 -0.000027903 -0.000011777 8 1 0.000008885 0.000037617 0.000013747 9 1 -0.000005921 -0.000033827 0.000015328 10 1 0.000005740 0.000045370 -0.000020632 11 1 0.000016201 -0.000045498 -0.000015361 12 1 0.000009704 0.000026051 0.000020601 13 1 -0.000011812 -0.000026673 0.000011742 14 1 -0.000004813 0.000004170 -0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097658 RMS 0.000035622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094844 RMS 0.000026910 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 19 out of 19 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= -2.55D-05 DEPred=-2.61D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 4.0363D+00 2.1558D-01 Trust test= 9.75D-01 RLast= 7.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00288 0.00423 0.01463 0.03903 0.04257 Eigenvalues --- 0.04529 0.05444 0.05547 0.05622 0.05641 Eigenvalues --- 0.07731 0.08551 0.09505 0.12395 0.13445 Eigenvalues --- 0.15004 0.16086 0.16269 0.16464 0.16926 Eigenvalues --- 0.22129 0.23891 0.29861 0.31164 0.33768 Eigenvalues --- 0.33968 0.34133 0.34205 0.34410 0.34637 Eigenvalues --- 0.35064 0.35247 0.35388 0.35590 0.36170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08475875D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97973 0.02027 Iteration 1 RMS(Cart)= 0.00035492 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 -0.00007 0.00000 -0.00025 -0.00025 2.88407 R2 2.06832 -0.00003 0.00000 -0.00007 -0.00008 2.06824 R3 2.06819 0.00003 0.00000 0.00006 0.00007 2.06826 R4 2.06721 0.00001 0.00000 0.00003 0.00003 2.06724 R5 2.88500 -0.00001 -0.00002 0.00007 0.00005 2.88505 R6 2.07360 0.00004 0.00001 0.00009 0.00010 2.07370 R7 2.07380 -0.00004 -0.00001 -0.00011 -0.00011 2.07368 R8 2.88406 -0.00001 0.00001 0.00002 0.00003 2.88410 R9 2.07376 -0.00003 0.00000 -0.00009 -0.00009 2.07366 R10 2.07363 0.00003 0.00001 0.00006 0.00007 2.07370 R11 2.06726 -0.00001 0.00000 -0.00003 -0.00003 2.06723 R12 2.06823 0.00001 0.00001 0.00001 0.00002 2.06825 R13 2.06830 -0.00002 -0.00001 -0.00004 -0.00004 2.06826 A1 1.93478 -0.00004 0.00000 -0.00022 -0.00022 1.93456 A2 1.93445 0.00003 -0.00001 0.00013 0.00012 1.93457 A3 1.94602 0.00000 0.00001 0.00010 0.00011 1.94613 A4 1.88054 0.00000 0.00001 -0.00003 -0.00003 1.88051 A5 1.88280 0.00001 0.00000 0.00000 0.00000 1.88280 A6 1.88278 -0.00001 0.00000 0.00002 0.00002 1.88281 A7 1.97056 -0.00009 -0.00002 -0.00047 -0.00049 1.97008 A8 1.91327 0.00004 0.00018 0.00020 0.00038 1.91365 A9 1.91374 0.00002 -0.00013 0.00009 -0.00005 1.91370 A10 1.90372 0.00004 0.00005 0.00033 0.00038 1.90410 A11 1.90423 0.00001 -0.00009 -0.00021 -0.00031 1.90392 A12 1.85468 -0.00001 0.00001 0.00010 0.00012 1.85479 A13 1.97047 -0.00008 -0.00002 -0.00037 -0.00039 1.97008 A14 1.90399 0.00003 0.00004 -0.00003 0.00001 1.90399 A15 1.90381 0.00003 -0.00007 0.00030 0.00023 1.90404 A16 1.91391 0.00000 0.00012 -0.00042 -0.00030 1.91361 A17 1.91338 0.00004 -0.00008 0.00042 0.00034 1.91371 A18 1.85465 -0.00001 0.00001 0.00013 0.00014 1.85480 A19 1.94605 0.00001 0.00000 0.00012 0.00012 1.94617 A20 1.93445 0.00003 0.00004 0.00008 0.00012 1.93458 A21 1.93487 -0.00005 -0.00006 -0.00026 -0.00032 1.93455 A22 1.88275 -0.00001 0.00000 0.00002 0.00003 1.88278 A23 1.88278 0.00001 0.00000 0.00000 0.00001 1.88279 A24 1.88045 0.00001 0.00001 0.00004 0.00005 1.88050 D1 -1.04313 -0.00002 -0.00038 -0.00034 -0.00073 -1.04386 D2 1.08307 0.00000 -0.00020 -0.00010 -0.00030 1.08277 D3 3.11285 0.00001 -0.00015 0.00019 0.00003 3.11288 D4 1.04433 -0.00002 -0.00038 -0.00044 -0.00082 1.04351 D5 -3.11265 -0.00001 -0.00020 -0.00020 -0.00040 -3.11304 D6 -1.08287 0.00001 -0.00015 0.00009 -0.00006 -1.08293 D7 -3.14112 -0.00001 -0.00039 -0.00025 -0.00064 3.14143 D8 -1.01492 0.00000 -0.00020 -0.00001 -0.00021 -1.01513 D9 1.01486 0.00002 -0.00016 0.00028 0.00012 1.01498 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.00906 0.00003 -0.00017 0.00081 0.00064 1.00970 D12 -1.00988 0.00001 -0.00017 0.00050 0.00034 -1.00954 D13 1.01001 -0.00002 -0.00026 -0.00017 -0.00043 1.00958 D14 -1.12251 0.00002 -0.00043 0.00064 0.00021 -1.12230 D15 -3.14146 0.00000 -0.00042 0.00033 -0.00009 -3.14155 D16 -1.00905 -0.00003 -0.00025 -0.00036 -0.00061 -1.00965 D17 -3.14157 0.00000 -0.00042 0.00046 0.00003 -3.14154 D18 1.12267 -0.00001 -0.00042 0.00015 -0.00027 1.12240 D19 3.14134 0.00000 -0.00034 0.00050 0.00016 3.14150 D20 -1.04413 0.00001 -0.00031 0.00067 0.00036 -1.04377 D21 1.04329 0.00001 -0.00030 0.00059 0.00029 1.04358 D22 -1.01490 -0.00002 -0.00022 -0.00009 -0.00031 -1.01521 D23 1.08281 0.00000 -0.00018 0.00007 -0.00011 1.08270 D24 -3.11294 -0.00001 -0.00018 0.00000 -0.00018 -3.11313 D25 1.01501 -0.00001 -0.00018 0.00007 -0.00012 1.01489 D26 3.11272 0.00001 -0.00015 0.00023 0.00008 3.11281 D27 -1.08304 0.00000 -0.00014 0.00015 0.00001 -1.08302 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.505187D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = -0.0001 ! ! R2 R(1,12) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5262 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0973 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8549 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8357 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4986 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7467 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8766 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9049 -DE/DX = -0.0001 ! ! A8 A(1,2,10) 109.6224 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.6494 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0749 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1045 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2652 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8996 -DE/DX = -0.0001 ! ! A14 A(2,3,8) 109.0905 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0801 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.6588 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6284 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.2639 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5002 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8361 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8601 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8736 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8756 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.742 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -59.767 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 62.0554 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 178.3532 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 59.836 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -178.3416 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) -62.0438 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0272 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -58.1504 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 58.1475 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 57.8151 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -57.862 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.8693 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -64.3153 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -179.9924 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.8142 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -179.9988 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 64.3241 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9854 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.8244 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.7764 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -58.1495 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.0407 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -178.3585 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 58.1556 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.3458 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.0535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -157.816339 -157.817000 -157.818679 -157.820799 -157.822801 R1 1.529544 1.529244 1.528452 1.527781 1.527212 R2 1.092994 1.092399 1.092152 1.092104 1.092212 R3 1.092994 1.093830 1.094520 1.095021 1.095309 R4 1.094116 1.094099 1.094067 1.094026 1.093994 R5 1.553063 1.551237 1.546598 1.540945 1.535645 R6 1.095470 1.096203 1.096945 1.097553 1.097882 R7 1.095470 1.095066 1.095147 1.095460 1.095881 R8 1.529460 1.529239 1.528462 1.527771 1.527266 R9 1.095463 1.096252 1.096947 1.097545 1.097881 R10 1.095463 1.095114 1.095148 1.095451 1.095872 R11 1.094051 1.094106 1.094060 1.094028 1.093991 R12 1.093010 1.092383 1.092159 1.092101 1.092209 R13 1.093010 1.093816 1.094530 1.095017 1.095312 A1 111.845650 111.675485 111.499582 111.442259 111.473772 A2 111.845650 111.960324 111.934365 111.740608 111.431464 A3 109.954430 109.987619 110.117030 110.319358 110.558094 A4 107.923218 107.915291 107.910937 107.911073 107.907915 A5 107.538954 107.640003 107.700555 107.693354 107.652608 A6 107.538954 107.470888 107.495151 107.557429 107.645713 A7 116.455410 116.283432 115.903620 115.356368 114.763634 A8 108.089349 107.472701 107.247731 107.481642 108.004123 A9 108.089349 108.905243 109.518410 109.862365 109.893515 A10 109.080911 108.835946 108.716866 108.674334 108.736256 A11 109.080911 109.250727 109.282587 109.191133 109.054911 A12 105.492486 105.554341 105.667227 105.832870 106.017875 A13 116.437611 116.298561 115.900543 115.359632 114.764291 A14 109.069022 108.839874 108.715985 108.677421 108.737563 A15 109.069022 109.254530 109.282039 109.196878 109.053713 A16 108.106036 107.463544 107.253577 107.474395 108.005515 A17 108.106036 108.895245 109.522273 109.856411 109.891532 A18 105.503926 105.548549 105.661756 105.833690 106.017709 A19 109.910011 109.979269 110.116953 110.317849 110.561175 A20 111.855362 111.670603 111.503078 111.441170 111.471799 A21 111.855362 111.955690 111.938648 111.739415 111.431620 A22 107.547989 107.644491 107.697790 107.695334 107.652316 A23 107.547989 107.475322 107.492763 107.559248 107.645252 A24 107.931023 107.925201 107.907878 107.911314 107.907357 D1 -60.596395 -59.495991 -60.360229 -62.296119 -64.289334 D2 62.542313 62.709927 61.261409 59.085442 57.168745 D3 176.264898 176.598338 175.469945 173.788236 172.393074 D4 60.596395 61.646910 60.634084 58.522796 56.333372 D5 -176.264898 -176.147172 -177.744278 179.904356 177.791451 D6 -62.542313 -62.258761 -63.535742 -65.392849 -66.984219 D7 180.000000 -178.938996 -179.851530 178.124963 176.003807 D8 -56.861293 -56.733078 -58.229892 -60.493477 -62.538114 D9 56.861293 57.155333 55.978644 54.209318 52.686216 D10 0.000000 10.000147 20.000145 30.000126 40.000048 D11 -122.622572 -111.487744 -100.839821 -90.730097 -81.060703 D12 122.622572 133.728495 144.294448 154.266629 163.761890 D13 -122.622945 -111.486089 -100.834970 -90.734964 -81.057492 D14 114.754483 127.026020 138.325064 148.534813 157.881757 D15 -0.000373 12.242259 23.459333 33.531539 42.704350 D16 122.622945 133.727443 144.292032 154.267483 163.764969 D17 0.000373 12.239552 23.452066 33.537260 42.704218 D18 -114.754483 -102.544209 -91.413664 -81.466014 -72.473189 D19 180.000000 -178.938944 -179.851924 178.126332 176.003376 D20 -60.608346 -59.498974 -60.361887 -62.293970 -64.289374 D21 60.608346 61.649956 60.633966 58.523664 56.331369 D22 -56.876313 -56.724715 -58.229016 -60.491400 -62.535399 D23 62.515341 62.715255 61.261021 59.088298 57.171851 D24 -176.267966 -176.135815 -177.743126 179.905932 177.792593 D25 56.876313 57.147272 55.978122 54.205380 52.688454 D26 176.267966 176.587242 175.468159 173.785078 172.395704 D27 -62.515341 -62.263828 -63.535988 -65.397289 -66.983554 6 7 8 9 10 Eigenvalues -- -157.824244 -157.824903 -157.824819 -157.824132 -157.822966 R1 1.527003 1.527092 1.527356 1.527568 1.527728 R2 1.092488 1.092853 1.093349 1.094046 1.094701 R3 1.095353 1.095127 1.094718 1.094329 1.094048 R4 1.093943 1.093929 1.093976 1.094028 1.094076 R5 1.531835 1.530080 1.530347 1.532316 1.535387 R6 1.097860 1.097690 1.097413 1.097041 1.096671 R7 1.096292 1.096616 1.096729 1.096615 1.096388 R8 1.526979 1.527134 1.527348 1.527592 1.527662 R9 1.097866 1.097698 1.097413 1.097041 1.096677 R10 1.096288 1.096605 1.096723 1.096619 1.096394 R11 1.093952 1.093937 1.093980 1.094023 1.094084 R12 1.092482 1.092841 1.093350 1.094040 1.094709 R13 1.095350 1.095120 1.094719 1.094322 1.094052 A1 111.555176 111.711073 111.761762 111.601181 111.306467 A2 111.085324 110.798990 110.593673 110.480378 110.461456 A3 110.802950 110.951477 111.089324 111.304954 111.501314 A4 107.896968 107.872009 107.837384 107.791937 107.768340 A5 107.603031 107.547608 107.554121 107.609987 107.697252 A6 107.729635 107.791755 107.838090 107.889551 107.949198 A7 114.245281 113.929834 113.672065 113.236904 112.848385 A8 108.693928 109.330168 109.815272 110.113015 110.171193 A9 109.656459 109.218844 108.754837 108.485958 108.373507 A10 108.841838 108.996532 109.137856 109.284862 109.452286 A11 108.899476 108.817441 108.913772 109.230740 109.604047 A12 106.193348 106.265719 106.278883 106.244654 106.166413 A13 114.257614 113.936307 113.671611 113.236670 112.845993 A14 108.838416 108.999540 109.137747 109.286556 109.449213 A15 108.899456 108.813301 108.910751 109.233198 109.601295 A16 108.695648 109.329910 109.817286 110.110583 110.176873 A17 109.656809 109.214713 108.757313 108.483103 108.379187 A18 106.180477 106.264226 106.277895 106.246147 106.163257 A19 110.779908 110.949903 111.094236 111.297852 111.506786 A20 111.565641 111.709293 111.761239 111.599907 111.308685 A21 111.100481 110.798096 110.593716 110.478019 110.461569 A22 107.605273 107.549499 107.552360 107.614258 107.694177 A23 107.731265 107.793796 107.836436 107.893502 107.946637 A24 107.890250 107.872586 107.836111 107.795085 107.765707 D1 -65.357051 -64.757475 -62.038282 -58.953023 -57.311556 D2 56.399648 57.455162 60.540015 63.730500 65.356961 D3 172.088968 173.344248 176.453248 179.614192 -178.885145 D4 55.069589 55.547009 58.116307 60.961167 62.367224 D5 176.826289 177.759646 -179.305396 -176.355311 -174.964259 D6 -67.484392 -66.351267 -63.392163 -60.471619 -59.206365 D7 174.780752 175.245734 177.828283 -179.196212 -177.598781 D8 -63.462548 -62.541629 -59.593420 -56.512690 -54.930264 D9 52.226771 53.347458 56.319813 59.371002 60.827630 D10 49.999847 59.999863 69.999885 79.999813 89.999816 D11 -71.683586 -62.402517 -52.952880 -43.139769 -33.072923 D12 172.974378 -177.884492 -168.579552 -158.989126 -149.121424 D13 -71.675526 -62.396151 -52.950668 -43.141820 -33.069517 D14 166.641042 175.201469 -175.903434 -166.281402 -156.142256 D15 51.299006 59.719495 68.469895 77.869241 87.809243 D16 172.965301 -177.880521 -168.580236 -158.987076 -149.125126 D17 51.281869 59.717099 68.466999 77.873342 87.802135 D18 -64.060167 -55.764875 -47.159672 -37.976015 -28.246365 D19 174.782831 175.238186 177.826858 -179.192368 -177.602005 D20 -65.360703 -64.764892 -62.038935 -58.949477 -57.313446 D21 55.074882 55.538518 58.113723 60.966257 62.363548 D22 -63.455261 -62.540978 -59.593795 -56.508621 -54.934976 D23 56.401205 57.455944 60.540412 63.734269 65.353583 D24 176.836790 177.759354 -179.306931 -176.349996 -174.969423 D25 52.219836 53.343868 56.320767 59.373898 60.825469 D26 172.076301 173.340790 176.454974 179.616789 -178.885972 D27 -67.488113 -66.355800 -63.392369 -60.467477 -59.208978 11 12 13 14 15 Eigenvalues -- -157.821634 -157.820613 -157.820272 -157.820731 -157.821849 R1 1.527534 1.527374 1.527224 1.526944 1.526717 R2 1.094966 1.094860 1.094605 1.094330 1.094131 R3 1.093974 1.094059 1.094290 1.094536 1.094746 R4 1.094135 1.094162 1.094215 1.094183 1.094118 R5 1.539120 1.542009 1.543085 1.541675 1.538299 R6 1.096522 1.096615 1.096776 1.097100 1.097394 R7 1.096062 1.095796 1.095582 1.095591 1.095817 R8 1.527724 1.527565 1.527246 1.527038 1.526801 R9 1.096538 1.096619 1.096786 1.097123 1.097397 R10 1.096054 1.095725 1.095618 1.095625 1.095842 R11 1.094108 1.094119 1.094220 1.094187 1.094127 R12 1.094941 1.094842 1.094607 1.094331 1.094135 R13 1.093964 1.094090 1.094268 1.094522 1.094719 A1 111.068824 110.870402 110.659467 110.508588 110.424972 A2 110.528941 110.653075 110.830747 110.991946 111.104069 A3 111.609953 111.623885 111.643463 111.626353 111.606204 A4 107.747681 107.734761 107.718659 107.712182 107.716106 A5 107.766220 107.850285 107.918239 107.973754 108.001204 A6 107.964814 107.956704 107.918727 107.876807 107.836885 A7 112.701949 112.751308 112.849554 112.904928 112.925500 A8 109.937829 109.467205 108.965204 108.554004 108.363251 A9 108.466750 108.770091 109.241637 109.763203 110.191904 A10 109.551365 109.559023 109.456006 109.284243 109.073341 A11 109.884688 110.093000 110.215161 110.205468 110.096944 A12 106.078715 105.971268 105.867345 105.871549 105.927203 A13 112.719487 112.760805 112.854997 112.914188 112.935304 A14 109.570322 109.588156 109.451994 109.285619 109.077023 A15 109.888561 110.097859 110.216593 110.205975 110.097243 A16 109.926292 109.462501 108.959338 108.547606 108.350269 A17 108.446078 108.738720 109.247895 109.767633 110.197271 A18 106.068448 105.962246 105.863392 105.860947 105.919663 A19 111.607602 111.638711 111.640359 111.627956 111.602082 A20 111.058340 110.854701 110.662248 110.511307 110.431697 A21 110.527693 110.664508 110.823706 110.982699 111.095606 A22 107.769168 107.842839 107.920404 107.973742 108.003558 A23 107.967657 107.950032 107.920386 107.876672 107.838449 A24 107.756815 107.737716 107.722644 107.717562 107.718424 D1 -57.138095 -57.841801 -58.767101 -59.808496 -60.649529 D2 65.384883 64.384798 63.035868 61.523450 60.296637 D3 -179.036585 179.748215 178.260086 176.808778 175.773784 D4 62.404674 61.637153 60.670166 59.626769 58.808490 D5 -175.072348 -176.136248 -177.526866 -179.041286 179.754657 D6 -59.493816 -60.772831 -62.302648 -63.755958 -64.768197 D7 -177.424363 -178.108792 -178.989866 -179.987876 179.206215 D8 -54.901385 -55.882192 -57.186897 -58.655930 -59.847618 D9 60.677147 59.481225 58.037321 56.629398 55.629528 D10 99.999826 109.999794 119.999948 130.000248 140.000209 D11 -22.750850 -12.196563 -1.519053 9.083858 19.466057 D12 -138.918334 -128.366296 -117.558055 -106.849481 -96.356394 D13 -22.739792 -12.175138 -1.525733 9.082811 19.458564 D14 -145.490468 -134.371494 -123.044734 -111.833579 -101.075587 D15 98.342048 109.458773 120.916264 132.233082 143.101962 D16 -138.906509 -128.336028 -117.571033 -106.862245 -96.370681 D17 98.342815 109.467615 120.909966 132.221364 143.095167 D18 -17.824669 -6.702118 4.870964 16.288026 27.272717 D19 -177.435741 -178.133072 -178.983118 -179.980977 179.212671 D20 -57.154487 -57.876257 -58.757795 -59.798710 -60.638291 D21 62.392105 61.603654 60.681701 59.639083 58.821558 D22 -54.884501 -55.866043 -57.185792 -58.645743 -59.839227 D23 65.396754 64.390772 63.039530 61.536524 60.309811 D24 -175.056654 -176.129317 -177.520973 -179.025683 179.769661 D25 60.663888 59.466754 58.033911 56.625783 55.624476 D26 -179.054858 179.723569 178.259234 176.808050 175.773513 D27 -59.508266 -60.796520 -62.301270 -63.754157 -64.766637 16 17 18 19 Eigenvalues -- -157.823302 -157.824696 -157.825682 -157.826037 R1 1.526639 1.526432 1.526238 1.526316 R2 1.094058 1.094106 1.094275 1.094509 R3 1.094824 1.094808 1.094655 1.094439 R4 1.094073 1.093998 1.093969 1.093919 R5 1.533897 1.530119 1.527630 1.526676 R6 1.097584 1.097666 1.097532 1.097300 R7 1.096191 1.096607 1.097050 1.097406 R8 1.526638 1.526429 1.526235 1.526181 R9 1.097588 1.097655 1.097592 1.097385 R10 1.096198 1.096609 1.097018 1.097317 R11 1.094079 1.093996 1.093971 1.093948 R12 1.094057 1.094113 1.094226 1.094461 R13 1.094822 1.094806 1.094689 1.094497 A1 110.442980 110.535142 110.695056 110.854865 A2 111.130549 111.088184 110.985336 110.835679 A3 111.582183 111.549585 111.513266 111.498621 A4 107.720018 107.731233 107.738168 107.746742 A5 107.997926 107.969676 107.920793 107.876620 A6 107.815082 107.814486 107.834974 107.875471 A7 112.943756 112.904599 112.894076 112.904890 A8 108.419435 108.718798 109.147613 109.622444 A9 110.402330 110.354848 110.083100 109.649376 A10 108.891304 108.838265 108.902392 109.074850 A11 109.894499 109.634441 109.347068 109.104484 A12 106.031240 106.148982 106.241601 106.265180 A13 112.945152 112.904665 112.900365 112.899647 A14 108.887899 108.836825 108.907003 109.090525 A15 109.894632 109.635837 109.342551 109.080094 A16 108.420665 108.716085 109.167199 109.658844 A17 110.403278 110.356078 110.064103 109.628387 A18 106.030757 106.150448 106.234107 106.263858 A19 111.582145 111.548691 111.512352 111.500177 A20 110.442804 110.537822 110.675084 110.836084 A21 111.130085 111.087497 110.999814 110.860106 A22 107.998122 107.969583 107.921509 107.873580 A23 107.815504 107.814343 107.837252 107.875633 A24 107.720114 107.730315 107.741933 107.741992 D1 -61.126954 -61.114744 -60.614005 -59.767049 D2 59.640300 59.767809 60.643058 62.055357 D3 175.388971 175.804136 176.886170 178.353179 D4 58.364856 58.424044 58.971390 59.835983 D5 179.132110 179.306598 -179.771547 -178.341611 D6 -65.119219 -64.657076 -63.528436 -62.043789 D7 178.736658 178.743985 179.222710 180.027242 D8 -60.496087 -60.373462 -59.520227 -58.150352 D9 55.252583 55.662865 56.722884 58.147470 D10 150.000203 160.000218 170.000244 179.999762 D11 29.501878 39.190066 48.571988 57.815137 D12 -86.233196 -76.516635 -67.112566 -57.862010 D13 29.501976 39.185674 48.604255 57.869350 D14 -90.996349 -81.624478 -72.824000 -64.315275 D15 153.268577 162.668822 171.491445 -179.992422 D16 -86.235533 -76.519311 -67.089166 -57.814167 D17 153.266142 162.670537 171.482578 -179.998793 D18 37.531068 46.963837 55.798024 64.324061 D19 178.740465 178.747521 179.204324 179.985406 D20 -61.123045 -61.110112 -60.645580 -59.824414 D21 58.368469 58.428836 58.940882 59.776353 D22 -60.494829 -60.373589 -59.514768 -58.149496 D23 59.641661 59.768777 60.635328 62.040684 D24 179.133175 179.307726 -179.778210 -178.358549 D25 55.254488 55.663619 56.719856 58.155583 D26 175.390978 175.805986 176.869952 178.345763 D27 -65.117508 -64.655065 -63.543586 -62.053470 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658781 -0.664506 0.331504 2 6 0 0.429090 0.336159 0.712092 3 6 0 1.723105 -0.336188 1.163992 4 6 0 2.810795 0.664494 1.544510 5 1 0 3.726563 0.158877 1.864579 6 1 0 3.061649 1.308312 0.695737 7 1 0 2.478309 1.308397 2.364733 8 1 0 2.087271 -0.989820 0.361246 9 1 0 1.508175 -0.989800 2.018802 10 1 0 0.644089 0.989630 -0.142787 11 1 0 0.064719 0.989889 1.514693 12 1 0 -0.326195 -1.308477 -0.488640 13 1 0 -0.909826 -1.308179 1.180302 14 1 0 -1.574394 -0.158787 0.011251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526316 0.000000 3 C 2.544447 1.526676 0.000000 4 C 3.908399 2.544258 1.526181 0.000000 5 H 4.718000 3.497569 2.179394 1.093948 0.000000 6 H 4.226852 2.806371 2.171484 1.094461 1.769040 7 H 4.227020 2.806380 2.171813 1.094497 1.769093 8 H 2.765414 2.151947 1.097385 2.158786 2.503357 9 H 2.765590 2.151763 1.097317 2.158347 2.502896 10 H 2.158376 1.097300 2.151683 2.765376 3.771116 11 H 2.158799 1.097406 2.152142 2.765449 3.771220 12 H 1.094509 2.171874 2.806451 4.226940 4.910765 13 H 1.094439 2.171581 2.806663 4.226951 4.910865 14 H 1.093919 2.179471 3.497682 4.717897 5.624578 6 7 8 9 10 6 H 0.000000 7 H 1.768003 0.000000 8 H 2.518474 3.073869 0.000000 9 H 3.073289 2.518439 1.755803 0.000000 10 H 2.578620 3.123081 2.501009 3.055692 0.000000 11 H 3.123087 2.578649 3.056208 2.501372 1.755821 12 H 4.441601 4.780691 2.578501 3.123097 2.518404 13 H 4.780528 4.441712 3.123267 2.578988 3.073295 14 H 4.910580 4.910794 3.771061 3.771349 2.502849 11 12 13 14 11 H 0.000000 12 H 3.073865 0.000000 13 H 2.518467 1.768048 0.000000 14 H 2.503295 1.769089 1.769020 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4633242 3.6425575 3.4201014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.21616 -11.21556 -11.21060 -11.21060 -1.06985 Alpha occ. eigenvalues -- -0.97941 -0.85943 -0.78606 -0.63750 -0.58348 Alpha occ. eigenvalues -- -0.57447 -0.56659 -0.51370 -0.49397 -0.46860 Alpha occ. eigenvalues -- -0.46004 -0.45584 Alpha virt. eigenvalues -- 0.23163 0.26088 0.28143 0.29175 0.31994 Alpha virt. eigenvalues -- 0.33549 0.33640 0.33906 0.35163 0.35184 Alpha virt. eigenvalues -- 0.42108 0.42420 0.44245 0.69993 0.70089 Alpha virt. eigenvalues -- 0.75586 0.75686 0.75837 0.85015 0.86964 Alpha virt. eigenvalues -- 0.93154 0.96704 1.02511 1.06036 1.11307 Alpha virt. eigenvalues -- 1.12875 1.16719 1.18201 1.18581 1.19748 Alpha virt. eigenvalues -- 1.20132 1.22579 1.22608 1.23582 1.26683 Alpha virt. eigenvalues -- 1.28037 1.61811 1.69739 1.70412 1.73822 Alpha virt. eigenvalues -- 1.91255 1.92417 2.14121 2.19000 2.22428 Alpha virt. eigenvalues -- 2.27107 2.28209 2.33736 2.38745 2.49477 Alpha virt. eigenvalues -- 2.59413 2.60085 2.63689 2.73108 2.74672 Alpha virt. eigenvalues -- 2.74825 2.89629 3.03222 3.10553 4.56319 Alpha virt. eigenvalues -- 4.67122 4.79048 4.94149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097469 0.340730 -0.057386 0.004226 -0.000096 -0.000064 2 C 0.340730 5.070576 0.349773 -0.057411 0.004395 -0.003744 3 C -0.057386 0.349773 5.070525 0.340721 -0.035869 -0.038796 4 C 0.004226 -0.057411 0.340721 5.097487 0.394281 0.391392 5 H -0.000096 0.004395 -0.035869 0.394281 0.537611 -0.027664 6 H -0.000064 -0.003744 -0.038796 0.391392 -0.027664 0.548839 7 H -0.000064 -0.003741 -0.038755 0.391405 -0.027663 -0.029345 8 H -0.002788 -0.043569 0.398696 -0.039989 -0.002581 -0.002960 9 H -0.002793 -0.043603 0.398694 -0.040057 -0.002588 0.004253 10 H -0.040057 0.398693 -0.043613 -0.002795 -0.000068 0.002712 11 H -0.039994 0.398684 -0.043549 -0.002787 -0.000068 0.000127 12 H 0.391399 -0.038757 -0.003739 -0.000064 0.000001 0.000010 13 H 0.391387 -0.038789 -0.003741 -0.000064 0.000001 0.000000 14 H 0.394280 -0.035861 0.004392 -0.000096 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000064 -0.002788 -0.002793 -0.040057 -0.039994 0.391399 2 C -0.003741 -0.043569 -0.043603 0.398693 0.398684 -0.038757 3 C -0.038755 0.398696 0.398694 -0.043613 -0.043549 -0.003739 4 C 0.391405 -0.039989 -0.040057 -0.002795 -0.002787 -0.000064 5 H -0.027663 -0.002581 -0.002588 -0.000068 -0.000068 0.000001 6 H -0.029345 -0.002960 0.004253 0.002712 0.000127 0.000010 7 H 0.548770 0.004244 -0.002959 0.000127 0.002707 0.000000 8 H 0.004244 0.565784 -0.032470 -0.003243 0.004692 0.002708 9 H -0.002959 -0.032470 0.565905 0.004701 -0.003239 0.000127 10 H 0.000127 -0.003243 0.004701 0.565919 -0.032469 -0.002958 11 H 0.002707 0.004692 -0.003239 -0.032469 0.565783 0.004244 12 H 0.000000 0.002708 0.000127 -0.002958 0.004244 0.548784 13 H 0.000010 0.000127 0.002710 0.004252 -0.002960 -0.029339 14 H 0.000001 -0.000068 -0.000068 -0.002588 -0.002579 -0.027664 13 14 1 C 0.391387 0.394280 2 C -0.038789 -0.035861 3 C -0.003741 0.004392 4 C -0.000064 -0.000096 5 H 0.000001 0.000001 6 H 0.000000 0.000001 7 H 0.000010 0.000001 8 H 0.000127 -0.000068 9 H 0.002710 -0.000068 10 H 0.004252 -0.002588 11 H -0.002960 -0.002579 12 H -0.029339 -0.027664 13 H 0.548823 -0.027666 14 H -0.027666 0.537601 Mulliken charges: 1 1 C -0.476249 2 C -0.297375 3 C -0.297352 4 C -0.476249 5 H 0.160308 6 H 0.155242 7 H 0.155262 8 H 0.151418 9 H 0.151388 10 H 0.151386 11 H 0.151410 12 H 0.155249 13 H 0.155249 14 H 0.160314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005438 2 C 0.005421 3 C 0.005454 4 C -0.005436 Electronic spatial extent (au): = 671.7202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1369 YY= -28.9847 ZZ= -28.2754 XY= -0.4176 XZ= -0.3425 YZ= -0.1443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3379 YY= -0.1857 ZZ= 0.5236 XY= -0.4176 XZ= -0.3425 YZ= -0.1443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -94.0587 YYY= 0.0007 ZZZ= -79.5682 XYY= -31.1887 XXY= -0.8983 XXZ= -28.0676 XZZ= -31.0681 YZZ= -0.2706 YYZ= -27.1878 XYZ= -0.5468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.6908 YYYY= -118.1834 ZZZZ= -246.0913 XXXY= -53.4539 XXXZ= -144.6180 YYYX= -46.5918 YYYZ= -16.2897 ZZZX= -143.7978 ZZZY= -15.9275 XXYY= -117.9893 XXZZ= -139.4197 YYZZ= -58.7322 XXYZ= -9.0713 YYXZ= -49.6423 ZZXY= -16.1766 N-N= 1.306912663378D+02 E-N=-6.265104589599D+02 KE= 1.571359078114D+02 B after Tr= -0.519520 1.002296 1.480692 Rot= 0.705962 -0.679625 -0.039925 -0.195278 Ang= -90.19 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 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52631571 B2=1.52667561 B3=1.52618136 B4=1.09394844 B5=1.0944612 B6=1.09449715 B7=1.09738492 B8=1.09731668 B9=1.09729986 B10=1.09740553 B11=1.09450869 B12=1.09443861 B13=1.09391926 A1=112.90488953 A2=112.89964726 A3=111.50017692 A4=110.8360839 A5=110.86010635 A6=109.09052477 A7=109.08009392 A8=109.62244377 A9=109.6493764 A10=110.8548654 A11=110.8356794 A12=111.49862062 D1=179.99976195 D2=179.98540622 D3=-59.82441354 D4=59.77635344 D5=57.81513668 D6=-57.86200965 D7=121.82240538 D8=-121.8797724 D9=-59.7670487 D10=59.83598331 D11=-179.97275769 1\1\GINC-COMPUTE-0-5\Scan\RMP2-FC\6-31G(d)\C4H10\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\ Butane (C4H10)\\0,1\C,-0.4424220018,-1.1948921901,-0.3130506796\C,0.64 54489869,-0.194227627,0.0675367328\C,1.9394639541,-0.8665741759,0.5194 369609\C,3.0271546707,0.1341077445,0.8999551975\H,3.9429221597,-0.3715 094925,1.2200244262\H,3.2780086051,0.7779257761,0.051181981\H,2.694667 9226,0.7780104513,1.7201782683\H,2.3036302947,-1.5202064747,-0.2833091 747\H,1.7245343996,-1.5201862051,1.3742471687\H,0.8604479089,0.4592440 206,-0.7873417654\H,0.2810782426,0.4595030201,0.8701381844\H,-0.109835 9039,-1.8388629463,-1.1331954325\H,-0.6934666557,-1.8385656902,0.53574 66314\H,-1.3580343009,-0.6891733068,-0.6333035259\\Version=EM64L-G09Re vD.01\HF=-157.2879901,-157.2885462,-157.2900409,-157.2920167,-157.2939 575,-157.2954319,-157.2962059,-157.2962487,-157.2956584,-157.29458,-15 7.2933257,-157.2923503,-157.2920248,-157.2924856,-157.2936106,-157.295 0834,-157.2965052,-157.2975209,-157.2978875\MP2=-157.8163393,-157.8169 997,-157.8186789,-157.8207987,-157.822801,-157.8242441,-157.8249034,-1 57.8248188,-157.8241315,-157.8229657,-157.8216343,-157.8206129,-157.82 02725,-157.8207314,-157.8218495,-157.8233022,-157.8246957,-157.8256823 ,-157.8260365\RMSD=3.860e-09,7.617e-09,2.596e-09,8.767e-09,9.076e-09,5 .008e-09,3.418e-09,7.300e-09,5.402e-09,9.074e-09,8.421e-09,9.996e-09,8 .493e-09,7.985e-09,6.142e-09,7.377e-09,8.620e-09,4.699e-09,5.765e-09\P G=C01 [X(C4H10)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 8 minutes 31.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 21:00:34 2019.