Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359174/Gau-15974.inp" -scrdir="/scratch/webmo-13362/359174/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15975. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- cis-2-butene (C4H8) ------------------- 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 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.49981 B2 1.34249 B3 1.50772 B4 1.12011 B5 1.12499 B6 1.12155 B7 1.08902 B8 1.0895 B9 1.09746 B10 1.09405 B11 1.09234 A1 125.75676 A2 125.36593 A3 111.15098 A4 111.21865 A5 110.23787 A6 117.83377 A7 116.02599 A8 111.04886 A9 110.78844 A10 111.87841 D1 -0.38688 D2 -45.47399 D3 74.81264 D4 -165.17261 D5 178.36475 D6 179.08869 D7 121.89389 D8 -119.3664 D9 0.93441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 estimate D2E/DX2 ! ! R2 R(1,10) 1.0975 estimate D2E/DX2 ! ! R3 R(1,11) 1.0941 estimate D2E/DX2 ! ! R4 R(1,12) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.3425 estimate D2E/DX2 ! ! R6 R(2,9) 1.0895 estimate D2E/DX2 ! ! R7 R(3,4) 1.5077 estimate D2E/DX2 ! ! R8 R(3,8) 1.089 estimate D2E/DX2 ! ! R9 R(4,5) 1.1201 estimate D2E/DX2 ! ! R10 R(4,6) 1.125 estimate D2E/DX2 ! ! R11 R(4,7) 1.1215 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.0489 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.7884 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.8784 estimate D2E/DX2 ! ! A4 A(10,1,11) 106.9813 estimate D2E/DX2 ! ! A5 A(10,1,12) 108.161 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.7861 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.7568 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.026 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.2112 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.3659 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.8338 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.7893 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.151 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.2187 estimate D2E/DX2 ! ! A15 A(3,4,7) 110.2379 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.931 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.9821 estimate D2E/DX2 ! ! A18 A(6,4,7) 108.1994 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 121.8939 estimate D2E/DX2 ! ! D2 D(10,1,2,9) -59.0174 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -119.3664 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 59.7223 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.9344 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -179.9769 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.3869 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 178.3648 estimate D2E/DX2 ! ! D9 D(9,2,3,4) -179.4576 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.706 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -45.474 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 74.8126 estimate D2E/DX2 ! ! D13 D(2,3,4,7) -165.1726 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 135.7627 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -103.9507 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 16.0641 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 55 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 1.499812 3 6 0 1.089438 0.000000 2.284290 4 6 0 2.516049 -0.008302 1.796501 5 1 0 2.658518 -0.758140 0.976687 6 1 0 2.816412 1.000459 1.399264 7 1 0 3.211216 -0.275751 2.635001 8 1 0 0.939555 0.027481 3.362595 9 1 0 -0.978897 0.015571 1.977862 10 1 0 -0.541149 -0.869600 -0.394167 11 1 0 -0.501586 0.891393 -0.388299 12 1 0 1.013532 -0.016531 -0.407048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499812 0.000000 3 C 2.530782 1.342491 0.000000 4 C 3.091599 2.533494 1.507722 0.000000 5 H 2.931964 2.813566 2.178672 1.120111 0.000000 6 H 3.300156 2.990519 2.183261 1.124995 1.815536 7 H 4.163073 3.417104 2.168174 1.121548 1.813334 8 H 3.491499 2.086499 1.089018 2.222445 3.043779 9 H 2.206903 1.089501 2.090969 3.499729 3.851203 10 H 1.097458 2.153184 3.254098 3.858409 3.482748 11 H 1.094051 2.147355 3.235533 3.832612 3.817119 12 H 1.092340 2.159544 2.692459 2.667068 2.273914 6 7 8 9 10 6 H 0.000000 7 H 1.819788 0.000000 8 H 2.885125 2.404535 0.000000 9 H 3.963477 4.251323 2.366027 0.000000 10 H 4.241077 4.858885 4.136484 2.569372 0.000000 11 H 3.770462 4.928231 4.110041 2.567802 1.761447 12 H 2.747254 3.761791 3.770625 3.107828 1.773394 11 12 11 H 0.000000 12 H 1.766426 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543594 -0.535706 0.001080 2 6 0 0.672420 0.685138 -0.004652 3 6 0 -0.670056 0.690918 -0.001767 4 6 0 -1.548005 -0.534818 -0.000501 5 1 0 -1.189413 -1.289580 -0.746420 6 1 0 -1.559570 -1.026327 1.011378 7 1 0 -2.601503 -0.257729 -0.267395 8 1 0 -1.174330 1.655884 0.020783 9 1 0 1.191601 1.642944 0.003805 10 1 0 2.211154 -0.547672 -0.869916 11 1 0 2.179371 -0.554872 0.891230 12 1 0 0.954975 -1.455839 -0.008421 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5769947 5.2896006 4.1585021 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4706028367 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.58D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181917. 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) = -156.102747241 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0023 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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2116243363D-01 E2= -0.6060193622D-01 alpha-beta T2 = 0.1390717269D+00 E2= -0.3969656509D+00 beta-beta T2 = 0.2116243363D-01 E2= -0.6060193622D-01 ANorm= 0.1086920694D+01 E2 = -0.5181695233D+00 EUMP2 = -0.15662091676427D+03 IDoAtm=111111111111 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=5162624. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.98D-03 Max=6.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.56D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.37D-05 Max=3.63D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.59D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.49D-06 Max=3.93D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.66D-07 Max=7.57D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.21D-07 Max=1.79D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.34D-08 Max=5.84D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-08 Max=9.79D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.18D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-10 Max=8.60D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.59D-11 Max=2.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22774 -11.22395 -11.22235 -11.21775 -1.07136 Alpha occ. eigenvalues -- -0.96993 -0.88452 -0.71555 -0.64617 -0.56984 Alpha occ. eigenvalues -- -0.56246 -0.54586 -0.53135 -0.50364 -0.46992 Alpha occ. eigenvalues -- -0.33544 Alpha virt. eigenvalues -- 0.18420 0.23846 0.26287 0.29232 0.31815 Alpha virt. eigenvalues -- 0.33044 0.33554 0.34868 0.36378 0.39585 Alpha virt. eigenvalues -- 0.48837 0.58091 0.69872 0.71093 0.75136 Alpha virt. eigenvalues -- 0.82464 0.84240 0.85462 0.85571 0.92511 Alpha virt. eigenvalues -- 0.94870 1.01144 1.02665 1.06974 1.13720 Alpha virt. eigenvalues -- 1.14398 1.15852 1.16190 1.17880 1.19036 Alpha virt. eigenvalues -- 1.20838 1.26887 1.36803 1.48618 1.50118 Alpha virt. eigenvalues -- 1.65492 1.70370 1.77710 1.84734 2.04864 Alpha virt. eigenvalues -- 2.11958 2.16898 2.26205 2.31529 2.38501 Alpha virt. eigenvalues -- 2.42923 2.44650 2.54318 2.58835 2.65446 Alpha virt. eigenvalues -- 2.71487 2.84393 2.85520 2.87511 3.16842 Alpha virt. eigenvalues -- 3.33974 4.52240 4.62691 4.71851 4.90074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091741 0.343348 -0.051024 -0.007230 -0.000815 0.000686 2 C 0.343348 4.956586 0.682813 -0.054840 -0.002844 -0.004573 3 C -0.051024 0.682813 4.973942 0.330656 -0.040497 -0.039103 4 C -0.007230 -0.054840 0.330656 5.111227 0.390901 0.386396 5 H -0.000815 -0.002844 -0.040497 0.390901 0.533226 -0.027448 6 H 0.000686 -0.004573 -0.039103 0.386396 -0.027448 0.538501 7 H 0.000165 0.002907 -0.036474 0.390674 -0.024832 -0.026285 8 H 0.003296 -0.037437 0.396148 -0.040184 0.002580 0.001974 9 H -0.041613 0.393303 -0.036109 0.003161 -0.000024 -0.000100 10 H 0.389402 -0.039563 -0.000017 0.000199 0.000292 -0.000083 11 H 0.390570 -0.039240 -0.000284 0.000235 -0.000132 0.000245 12 H 0.396486 -0.040741 -0.001567 -0.000440 -0.000301 -0.000527 7 8 9 10 11 12 1 C 0.000165 0.003296 -0.041613 0.389402 0.390570 0.396486 2 C 0.002907 -0.037437 0.393303 -0.039563 -0.039240 -0.040741 3 C -0.036474 0.396148 -0.036109 -0.000017 -0.000284 -0.001567 4 C 0.390674 -0.040184 0.003161 0.000199 0.000235 -0.000440 5 H -0.024832 0.002580 -0.000024 0.000292 -0.000132 -0.000301 6 H -0.026285 0.001974 -0.000100 -0.000083 0.000245 -0.000527 7 H 0.533897 -0.003890 -0.000083 0.000002 -0.000008 0.000083 8 H -0.003890 0.505065 -0.003982 -0.000105 -0.000108 0.000075 9 H -0.000083 -0.003982 0.511005 -0.000814 -0.000779 0.002997 10 H 0.000002 -0.000105 -0.000814 0.540755 -0.032524 -0.025623 11 H -0.000008 -0.000108 -0.000779 -0.032524 0.538162 -0.026471 12 H 0.000083 0.000075 0.002997 -0.025623 -0.026471 0.524133 Mulliken charges: 1 1 C -0.515010 2 C -0.159720 3 C -0.178483 4 C -0.510754 5 H 0.169893 6 H 0.170317 7 H 0.163843 8 H 0.176568 9 H 0.173039 10 H 0.168078 11 H 0.170332 12 H 0.171897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004703 2 C 0.013319 3 C -0.001915 4 C -0.006700 Electronic spatial extent (au): = 349.8409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0505 Y= -0.1515 Z= 0.0362 Tot= 0.1638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5009 YY= -26.2099 ZZ= -28.2473 XY= -0.0509 XZ= 0.0074 YZ= 0.0367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1518 YY= 0.4428 ZZ= -1.5946 XY= -0.0509 XZ= 0.0074 YZ= 0.0367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0827 YYY= 2.0660 ZZZ= 0.4914 XYY= -0.0505 XXY= 2.2154 XXZ= -0.2410 XZZ= 0.8173 YZZ= -1.9621 YYZ= -0.0563 XYZ= 0.1471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.6554 YYYY= -120.1454 ZZZZ= -43.6721 XXXY= -2.1352 XXXZ= 1.5340 YYYX= -0.0955 YYYZ= 0.5847 ZZZX= -0.6435 ZZZY= -0.3621 XXYY= -73.4518 XXZZ= -58.5454 YYZZ= -29.2642 XXYZ= -0.4279 YYXZ= -0.1377 ZZXY= 0.3015 N-N= 1.174706028367D+02 E-N=-5.975000074379D+02 KE= 1.557489438013D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014740 -0.002197350 -0.000207875 2 6 -0.000108080 0.000544412 -0.000025475 3 6 0.000151763 0.000533559 -0.000154618 4 6 0.013088133 -0.000153195 -0.003090035 5 1 -0.000165555 0.011867645 0.012138836 6 1 -0.002962329 -0.016887651 0.006678456 7 1 -0.009939195 0.004863865 -0.014896560 8 1 0.000340409 -0.000135559 -0.000369217 9 1 0.000155789 -0.000160385 -0.000058209 10 1 0.000603942 0.000991781 0.000327500 11 1 -0.000568870 0.000828467 -0.000254941 12 1 -0.000581267 -0.000095589 -0.000087862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016887651 RMS 0.005678259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018457537 RMS 0.004707099 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00664 0.00768 0.01549 0.01621 0.02849 Eigenvalues --- 0.07100 0.07149 0.07258 0.07279 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22001 0.31063 Eigenvalues --- 0.31407 0.31553 0.31581 0.32397 0.33965 Eigenvalues --- 0.34349 0.34544 0.34870 0.34926 0.56650 RFO step: Lambda=-3.26532671D-03 EMin= 6.63804230D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02259356 RMS(Int)= 0.00031671 Iteration 2 RMS(Cart)= 0.00039449 RMS(Int)= 0.00003122 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83423 0.00022 0.00000 0.00068 0.00068 2.83492 R2 2.07390 -0.00120 0.00000 -0.00350 -0.00350 2.07039 R3 2.06746 0.00103 0.00000 0.00296 0.00296 2.07042 R4 2.06422 -0.00051 0.00000 -0.00145 -0.00145 2.06278 R5 2.53694 0.00060 0.00000 0.00105 0.00105 2.53799 R6 2.05886 -0.00017 0.00000 -0.00048 -0.00048 2.05838 R7 2.84918 -0.00025 0.00000 -0.00077 -0.00077 2.84841 R8 2.05795 -0.00042 0.00000 -0.00118 -0.00118 2.05677 R9 2.11670 -0.01685 0.00000 -0.05286 -0.05286 2.06385 R10 2.12593 -0.01829 0.00000 -0.05827 -0.05827 2.06766 R11 2.11942 -0.01846 0.00000 -0.05816 -0.05816 2.06125 A1 1.93817 0.00008 0.00000 0.00027 0.00027 1.93844 A2 1.93362 -0.00027 0.00000 -0.00185 -0.00185 1.93178 A3 1.95265 0.00047 0.00000 0.00328 0.00328 1.95593 A4 1.86718 -0.00004 0.00000 -0.00099 -0.00099 1.86618 A5 1.88777 -0.00024 0.00000 -0.00116 -0.00116 1.88661 A6 1.88122 -0.00002 0.00000 0.00027 0.00027 1.88149 A7 2.19487 0.00152 0.00000 0.00685 0.00683 2.20170 A8 2.02504 -0.00074 0.00000 -0.00324 -0.00326 2.02177 A9 2.06318 -0.00078 0.00000 -0.00345 -0.00347 2.05970 A10 2.18805 0.00181 0.00000 0.00814 0.00813 2.19618 A11 2.05659 -0.00061 0.00000 -0.00216 -0.00217 2.05442 A12 2.03836 -0.00120 0.00000 -0.00584 -0.00585 2.03251 A13 1.93995 0.00237 0.00000 0.01600 0.01590 1.95585 A14 1.94113 0.00176 0.00000 0.01019 0.01013 1.95126 A15 1.92401 0.00176 0.00000 0.00986 0.00980 1.93382 A16 1.88375 -0.00191 0.00000 -0.01001 -0.01011 1.87364 A17 1.88464 -0.00193 0.00000 -0.01067 -0.01077 1.87387 A18 1.88844 -0.00235 0.00000 -0.01721 -0.01723 1.87121 D1 2.12745 -0.00002 0.00000 -0.00392 -0.00392 2.12353 D2 -1.03005 0.00020 0.00000 0.00760 0.00760 -1.02245 D3 -2.08334 -0.00019 0.00000 -0.00618 -0.00618 -2.08952 D4 1.04235 0.00003 0.00000 0.00534 0.00534 1.04769 D5 0.01631 -0.00010 0.00000 -0.00490 -0.00490 0.01141 D6 -3.14119 0.00013 0.00000 0.00663 0.00663 -3.13456 D7 -0.00675 0.00018 0.00000 0.00629 0.00629 -0.00047 D8 3.11305 0.00034 0.00000 0.01458 0.01459 3.12764 D9 -3.13213 -0.00005 0.00000 -0.00546 -0.00547 -3.13759 D10 -0.01232 0.00011 0.00000 0.00283 0.00283 -0.00949 D11 -0.79367 0.00019 0.00000 0.01845 0.01844 -0.77523 D12 1.30573 0.00056 0.00000 0.02346 0.02349 1.32921 D13 -2.88281 -0.00007 0.00000 0.01502 0.01499 -2.86782 D14 2.36951 0.00003 0.00000 0.01020 0.01020 2.37970 D15 -1.81428 0.00040 0.00000 0.01521 0.01524 -1.79904 D16 0.28037 -0.00023 0.00000 0.00677 0.00674 0.28711 Item Value Threshold Converged? Maximum Force 0.018458 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.070390 0.001800 NO RMS Displacement 0.022441 0.001200 NO Predicted change in Energy=-1.653578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008504 -0.004089 -0.005040 2 6 0 0.002448 0.006138 1.495058 3 6 0 1.092686 0.005175 2.279372 4 6 0 2.522593 -0.006985 1.802710 5 1 0 2.678773 -0.722233 0.992278 6 1 0 2.837181 0.974908 1.436512 7 1 0 3.198846 -0.280935 2.613519 8 1 0 0.940962 0.026896 3.356920 9 1 0 -0.974357 0.019424 1.976866 10 1 0 -0.553188 -0.873742 -0.388932 11 1 0 -0.514294 0.886389 -0.394399 12 1 0 0.999940 -0.024365 -0.422368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500173 0.000000 3 C 2.535990 1.343044 0.000000 4 C 3.110374 2.538888 1.507312 0.000000 5 H 2.954968 2.818870 2.168272 1.092141 0.000000 6 H 3.336830 2.996273 2.166577 1.094157 1.761454 7 H 4.149770 3.398577 2.151609 1.090769 1.758875 8 H 3.493598 2.085131 1.088394 2.217718 3.028648 9 H 2.204853 1.089249 2.089110 3.501384 3.855493 10 H 1.095604 2.152287 3.255955 3.874919 3.517992 11 H 1.095617 2.147536 3.241601 3.853323 3.834869 12 H 1.091574 2.161583 2.703492 2.696247 2.303633 6 7 8 9 10 6 H 0.000000 7 H 1.758774 0.000000 8 H 2.860479 2.396966 0.000000 9 H 3.966453 4.232158 2.360731 0.000000 10 H 4.271341 4.841890 4.132196 2.563616 0.000000 11 H 3.820008 4.919109 4.114474 2.566356 1.760569 12 H 2.798113 3.757343 3.780096 3.107424 1.770527 11 12 11 H 0.000000 12 H 1.767247 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552475 -0.535418 0.000092 2 6 0 0.673748 0.680458 -0.001754 3 6 0 -0.669279 0.687304 -0.001761 4 6 0 -1.557894 -0.530214 -0.000477 5 1 0 -1.215768 -1.288518 -0.708076 6 1 0 -1.601112 -1.000657 0.986436 7 1 0 -2.579206 -0.264617 -0.276443 8 1 0 -1.170450 1.653371 0.010217 9 1 0 1.190223 1.639473 0.001082 10 1 0 2.218176 -0.541482 -0.870055 11 1 0 2.191006 -0.550034 0.890284 12 1 0 0.972830 -1.460318 -0.010044 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7574936 5.2462914 4.1372604 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6464256746 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001114 0.000394 0.000636 Ang= 0.15 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181903. 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) = -156.105505329 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105780325D-01 E2= -0.6054685638D-01 alpha-beta T2 = 0.1379011471D+00 E2= -0.3958889486D+00 beta-beta T2 = 0.2105780325D-01 E2= -0.6054685638D-01 ANorm= 0.1086285761D+01 E2 = -0.5169826613D+00 EUMP2 = -0.15662248799005D+03 IDoAtm=111111111111 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=5162624. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.94D-03 Max=6.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-04 Max=2.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.11D-05 Max=3.32D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.89D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-06 Max=1.59D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.45D-07 Max=2.46D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.95D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=1.69D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.03D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.24D-10 Max=1.84D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.10D-11 Max=5.84D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182396 0.000032839 0.000161496 2 6 0.000622662 -0.000310637 0.000150531 3 6 0.000032969 -0.000135722 -0.000651777 4 6 -0.000803897 -0.000091073 -0.000008474 5 1 -0.000320365 -0.000585757 -0.000957130 6 1 0.000029727 0.001201789 -0.000109500 7 1 0.000438067 -0.000478367 0.001209649 8 1 -0.000002639 0.000311256 0.000069741 9 1 -0.000038914 0.000054186 0.000037947 10 1 -0.000018195 -0.000013939 0.000122161 11 1 0.000009764 0.000019024 -0.000032819 12 1 0.000233218 -0.000003598 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209649 RMS 0.000426495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290912 RMS 0.000383802 Search for a local minimum. Step number 2 out of a maximum of 55 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= -1.57D-03 DEPred=-1.65D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3879D-01 Trust test= 9.50D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.00768 0.01551 0.01621 0.02848 Eigenvalues --- 0.06993 0.07077 0.07139 0.07288 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16238 0.22000 0.22023 0.31149 Eigenvalues --- 0.31412 0.31493 0.32364 0.33706 0.33961 Eigenvalues --- 0.34346 0.34597 0.34873 0.34934 0.56717 RFO step: Lambda=-4.67264798D-05 EMin= 6.58580562D-03 Quartic linear search produced a step of -0.05698. Iteration 1 RMS(Cart)= 0.01523983 RMS(Int)= 0.00019252 Iteration 2 RMS(Cart)= 0.00019992 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83492 -0.00026 -0.00004 -0.00071 -0.00075 2.83417 R2 2.07039 -0.00002 0.00020 -0.00031 -0.00011 2.07028 R3 2.07042 0.00002 -0.00017 0.00027 0.00010 2.07052 R4 2.06278 0.00021 0.00008 0.00048 0.00056 2.06333 R5 2.53799 -0.00077 -0.00006 -0.00121 -0.00127 2.53672 R6 2.05838 0.00005 0.00003 0.00011 0.00013 2.05852 R7 2.84841 -0.00067 0.00004 -0.00204 -0.00200 2.84641 R8 2.05677 0.00008 0.00007 0.00012 0.00019 2.05695 R9 2.06385 0.00105 0.00301 -0.00066 0.00235 2.06620 R10 2.06766 0.00112 0.00332 -0.00077 0.00255 2.07021 R11 2.06125 0.00129 0.00331 -0.00030 0.00302 2.06427 A1 1.93844 -0.00016 -0.00002 -0.00100 -0.00102 1.93742 A2 1.93178 0.00010 0.00011 0.00055 0.00066 1.93243 A3 1.95593 -0.00012 -0.00019 -0.00051 -0.00070 1.95523 A4 1.86618 0.00005 0.00006 0.00033 0.00039 1.86657 A5 1.88661 0.00012 0.00007 0.00038 0.00045 1.88706 A6 1.88149 0.00003 -0.00002 0.00032 0.00030 1.88179 A7 2.20170 -0.00013 -0.00039 -0.00006 -0.00045 2.20125 A8 2.02177 0.00008 0.00019 0.00015 0.00033 2.02210 A9 2.05970 0.00005 0.00020 -0.00008 0.00012 2.05982 A10 2.19618 -0.00012 -0.00046 0.00007 -0.00039 2.19579 A11 2.05442 0.00007 0.00012 0.00014 0.00027 2.05468 A12 2.03251 0.00005 0.00033 -0.00023 0.00010 2.03262 A13 1.95585 -0.00039 -0.00091 -0.00094 -0.00184 1.95401 A14 1.95126 -0.00038 -0.00058 -0.00170 -0.00228 1.94898 A15 1.93382 -0.00044 -0.00056 -0.00180 -0.00235 1.93146 A16 1.87364 0.00039 0.00058 0.00142 0.00200 1.87565 A17 1.87387 0.00051 0.00061 0.00254 0.00316 1.87703 A18 1.87121 0.00040 0.00098 0.00080 0.00178 1.87298 D1 2.12353 -0.00002 0.00022 0.00004 0.00027 2.12379 D2 -1.02245 -0.00001 -0.00043 0.00192 0.00149 -1.02096 D3 -2.08952 0.00001 0.00035 0.00017 0.00052 -2.08900 D4 1.04769 0.00001 -0.00030 0.00205 0.00174 1.04944 D5 0.01141 0.00003 0.00028 0.00061 0.00089 0.01230 D6 -3.13456 0.00003 -0.00038 0.00249 0.00211 -3.13245 D7 -0.00047 0.00009 -0.00036 0.00432 0.00396 0.00350 D8 3.12764 0.00004 -0.00083 0.00288 0.00205 3.12969 D9 -3.13759 0.00009 0.00031 0.00241 0.00272 -3.13487 D10 -0.00949 0.00004 -0.00016 0.00097 0.00081 -0.00868 D11 -0.77523 0.00021 -0.00105 0.03144 0.03039 -0.74484 D12 1.32921 0.00018 -0.00134 0.03140 0.03006 1.35928 D13 -2.86782 0.00013 -0.00085 0.03007 0.02922 -2.83860 D14 2.37970 0.00026 -0.00058 0.03286 0.03228 2.41198 D15 -1.79904 0.00022 -0.00087 0.03283 0.03196 -1.76709 D16 0.28711 0.00018 -0.00038 0.03149 0.03111 0.31822 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.047753 0.001800 NO RMS Displacement 0.015253 0.001200 NO Predicted change in Energy=-2.664850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007435 -0.009601 -0.004426 2 6 0 0.003248 0.008101 1.495210 3 6 0 1.093135 0.008607 2.278862 4 6 0 2.521733 -0.004299 1.801639 5 1 0 2.669079 -0.700118 0.971207 6 1 0 2.843636 0.986160 1.461782 7 1 0 3.194646 -0.306066 2.607484 8 1 0 0.941979 0.034078 3.356508 9 1 0 -0.973536 0.024794 1.977116 10 1 0 -0.554398 -0.880073 -0.383011 11 1 0 -0.510590 0.880127 -0.399037 12 1 0 1.001590 -0.035128 -0.420835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499778 0.000000 3 C 2.534756 1.342374 0.000000 4 C 3.107827 2.537090 1.506254 0.000000 5 H 2.931279 2.807634 2.166991 1.093385 0.000000 6 H 3.357069 3.004251 2.165059 1.095505 1.764842 7 H 4.142860 3.394243 2.150200 1.092365 1.763207 8 H 3.492731 2.084784 1.088493 2.216916 3.035058 9 H 2.204777 1.089320 2.088647 3.499793 3.847856 10 H 1.095544 2.151171 3.254180 3.873275 3.501013 11 H 1.095672 2.147702 3.240775 3.849697 3.805921 12 H 1.091870 2.160968 2.701603 2.692801 2.271676 6 7 8 9 10 6 H 0.000000 7 H 1.762297 0.000000 8 H 2.848288 2.398176 0.000000 9 H 3.969962 4.228544 2.360510 0.000000 10 H 4.293334 4.829894 4.130232 2.562159 0.000000 11 H 3.837280 4.916807 4.114592 2.567491 1.760818 12 H 2.824962 3.748816 3.778447 3.107231 1.771006 11 12 11 H 0.000000 12 H 1.767726 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551548 -0.534836 -0.000187 2 6 0 0.672887 0.680602 -0.000843 3 6 0 -0.669471 0.686662 -0.002703 4 6 0 -1.556277 -0.530865 -0.000224 5 1 0 -1.193385 -1.302339 -0.684789 6 1 0 -1.623017 -0.980643 0.996460 7 1 0 -2.571349 -0.269054 -0.307380 8 1 0 -1.171526 1.652391 0.008516 9 1 0 1.188946 1.639916 0.003417 10 1 0 2.218170 -0.537985 -0.869567 11 1 0 2.188790 -0.552026 0.890950 12 1 0 0.971248 -1.459631 -0.013870 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7614819 5.2537750 4.1425943 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6856487674 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.58D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001128 0.000674 -0.000207 Ang= 0.15 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181889. 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) = -156.105510067 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2106097891D-01 E2= -0.6055728464D-01 alpha-beta T2 = 0.1379017851D+00 E2= -0.3959101179D+00 beta-beta T2 = 0.2106097891D-01 E2= -0.6055728464D-01 ANorm= 0.1086288978D+01 E2 = -0.5170246871D+00 EUMP2 = -0.15662253475388D+03 IDoAtm=111111111111 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=5162624. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.94D-03 Max=6.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-04 Max=2.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.11D-05 Max=3.30D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.88D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-06 Max=1.29D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-07 Max=2.62D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-07 Max=2.74D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-08 Max=2.34D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-08 Max=1.87D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.03D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.44D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.98D-11 Max=6.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079825 0.000055879 -0.000066894 2 6 -0.000058504 -0.000344247 -0.000001009 3 6 0.000067977 -0.000041589 -0.000099110 4 6 0.000024150 -0.000254391 0.000022638 5 1 -0.000039250 0.000118145 -0.000138125 6 1 0.000069289 0.000290431 0.000188975 7 1 0.000088572 -0.000238447 0.000123315 8 1 0.000034494 0.000414632 0.000033595 9 1 -0.000017926 -0.000011074 -0.000010419 10 1 -0.000033329 -0.000005263 0.000011249 11 1 0.000045013 -0.000020824 -0.000026308 12 1 -0.000100663 0.000036749 -0.000037907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414632 RMS 0.000134305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463550 RMS 0.000153416 Search for a local minimum. Step number 3 out of a maximum of 55 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= -4.68D-05 DEPred=-2.66D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 5.6977D-01 2.2872D-01 Trust test= 1.75D+00 RLast= 7.62D-02 DXMaxT set to 3.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00768 0.01548 0.01625 0.02923 Eigenvalues --- 0.07029 0.07104 0.07148 0.07295 0.15904 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17039 0.21999 0.23570 0.31128 Eigenvalues --- 0.31439 0.31478 0.32331 0.33960 0.34340 Eigenvalues --- 0.34446 0.34868 0.34923 0.45486 0.69882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.99718657D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.14274 -2.14274 Iteration 1 RMS(Cart)= 0.09493056 RMS(Int)= 0.01000086 Iteration 2 RMS(Cart)= 0.01116464 RMS(Int)= 0.00010270 Iteration 3 RMS(Cart)= 0.00011561 RMS(Int)= 0.00001853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83417 0.00012 -0.00160 0.00023 -0.00137 2.83280 R2 2.07028 0.00002 -0.00024 -0.00018 -0.00042 2.06985 R3 2.07052 -0.00003 0.00022 0.00003 0.00026 2.07078 R4 2.06333 -0.00008 0.00120 -0.00006 0.00113 2.06447 R5 2.53672 0.00028 -0.00272 -0.00009 -0.00281 2.53391 R6 2.05852 0.00001 0.00029 0.00027 0.00056 2.05907 R7 2.84641 0.00007 -0.00428 -0.00203 -0.00631 2.84010 R8 2.05695 0.00004 0.00040 0.00055 0.00096 2.05791 R9 2.06620 0.00002 0.00504 0.00061 0.00565 2.07185 R10 2.07021 0.00022 0.00546 0.00270 0.00816 2.07836 R11 2.06427 0.00021 0.00646 0.00320 0.00966 2.07393 A1 1.93742 -0.00005 -0.00218 -0.00229 -0.00447 1.93296 A2 1.93243 0.00003 0.00141 0.00120 0.00261 1.93504 A3 1.95523 0.00011 -0.00150 0.00159 0.00009 1.95531 A4 1.86657 -0.00001 0.00083 -0.00011 0.00072 1.86729 A5 1.88706 -0.00001 0.00096 0.00084 0.00180 1.88886 A6 1.88179 -0.00008 0.00065 -0.00129 -0.00064 1.88115 A7 2.20125 0.00039 -0.00096 0.00564 0.00468 2.20593 A8 2.02210 -0.00021 0.00071 -0.00303 -0.00232 2.01978 A9 2.05982 -0.00018 0.00026 -0.00260 -0.00235 2.05748 A10 2.19579 0.00046 -0.00085 0.00684 0.00597 2.20176 A11 2.05468 -0.00019 0.00057 -0.00243 -0.00188 2.05280 A12 2.03262 -0.00027 0.00022 -0.00452 -0.00432 2.02829 A13 1.95401 0.00004 -0.00395 -0.00015 -0.00411 1.94989 A14 1.94898 -0.00012 -0.00489 -0.00522 -0.01015 1.93883 A15 1.93146 -0.00003 -0.00505 -0.00369 -0.00878 1.92268 A16 1.87565 0.00007 0.00429 0.00424 0.00851 1.88416 A17 1.87703 0.00002 0.00677 0.00446 0.01122 1.88825 A18 1.87298 0.00003 0.00381 0.00094 0.00468 1.87766 D1 2.12379 0.00003 0.00057 0.00523 0.00580 2.12960 D2 -1.02096 0.00001 0.00318 0.00502 0.00821 -1.01276 D3 -2.08900 0.00001 0.00112 0.00440 0.00552 -2.08348 D4 1.04944 -0.00001 0.00373 0.00419 0.00792 1.05736 D5 0.01230 0.00000 0.00190 0.00466 0.00656 0.01886 D6 -3.13245 -0.00002 0.00452 0.00445 0.00897 -3.12349 D7 0.00350 -0.00002 0.00850 0.00541 0.01391 0.01741 D8 3.12969 -0.00006 0.00440 -0.00403 0.00036 3.13006 D9 -3.13487 0.00000 0.00583 0.00562 0.01146 -3.12341 D10 -0.00868 -0.00004 0.00173 -0.00381 -0.00208 -0.01076 D11 -0.74484 0.00018 0.06511 0.14418 0.20928 -0.53556 D12 1.35928 0.00021 0.06442 0.14586 0.21026 1.56954 D13 -2.83860 0.00015 0.06261 0.14114 0.20378 -2.63482 D14 2.41198 0.00022 0.06916 0.15349 0.22264 2.63462 D15 -1.76709 0.00025 0.06847 0.15517 0.22362 -1.54347 D16 0.31822 0.00019 0.06666 0.15046 0.21714 0.53536 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.351579 0.001800 NO RMS Displacement 0.101480 0.001200 NO Predicted change in Energy=-1.365243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011654 -0.047118 -0.006204 2 6 0 0.008449 0.017953 1.491304 3 6 0 1.098287 0.034520 2.272302 4 6 0 2.525842 0.012195 1.802899 5 1 0 2.634325 -0.536285 0.859794 6 1 0 2.907381 1.031995 1.647830 7 1 0 3.163767 -0.469673 2.554771 8 1 0 0.946870 0.095121 3.349019 9 1 0 -0.966601 0.055566 1.976197 10 1 0 -0.573736 -0.922456 -0.349090 11 1 0 -0.504681 0.835605 -0.428723 12 1 0 0.994838 -0.100841 -0.427603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499055 0.000000 3 C 2.535788 1.340887 0.000000 4 C 3.116931 2.536610 1.502915 0.000000 5 H 2.826737 2.757028 2.163425 1.096378 0.000000 6 H 3.524355 3.075156 2.158181 1.099823 1.776249 7 H 4.101273 3.365230 2.144809 1.097477 1.776990 8 H 3.492351 2.082713 1.088999 2.211452 3.072851 9 H 2.202812 1.089614 2.086117 3.497009 3.816190 10 H 1.095319 2.147175 3.253177 3.887417 3.449954 11 H 1.095809 2.149037 3.241416 3.852559 3.660016 12 H 1.092469 2.160851 2.705275 2.707746 2.129535 6 7 8 9 10 6 H 0.000000 7 H 1.772931 0.000000 8 H 2.759598 2.421664 0.000000 9 H 4.008613 4.203637 2.355329 0.000000 10 H 4.463826 4.754613 4.125981 2.553004 0.000000 11 H 3.999101 4.905354 4.114201 2.570111 1.761218 12 H 3.041144 3.706055 3.782007 3.106438 1.772467 11 12 11 H 0.000000 12 H 1.767905 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557367 -0.530714 -0.000925 2 6 0 0.670337 0.677731 0.001603 3 6 0 -0.670521 0.680362 -0.006823 4 6 0 -1.559563 -0.531373 0.000567 5 1 0 -1.090116 -1.382151 -0.507214 6 1 0 -1.799019 -0.840192 1.028624 7 1 0 -2.506415 -0.308936 -0.507813 8 1 0 -1.173542 1.646115 0.007627 9 1 0 1.181775 1.639803 0.012029 10 1 0 2.230214 -0.516410 -0.865099 11 1 0 2.187612 -0.554229 0.895197 12 1 0 0.983771 -1.460035 -0.029881 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8779537 5.2302853 4.1371502 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6975295973 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.47D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008110 0.004510 -0.000753 Ang= 1.07 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181931. 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) = -156.105662562 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2107582619D-01 E2= -0.6058575936D-01 alpha-beta T2 = 0.1379001827D+00 E2= -0.3959349201D+00 beta-beta T2 = 0.2107582619D-01 E2= -0.6058575936D-01 ANorm= 0.1086301908D+01 E2 = -0.5171064388D+00 EUMP2 = -0.15662276900092D+03 IDoAtm=111111111111 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=5162546. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.50D-04 Max=2.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.07D-05 Max=3.18D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.83D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.20D-07 Max=5.39D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.53D-08 Max=7.06D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.35D-08 Max=9.42D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=6.47D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.01D-09 Max=1.50D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.64D-10 Max=1.98D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-10 Max=6.97D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.36D-11 Max=2.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115435 -0.000095514 -0.000643742 2 6 -0.001750347 -0.000278165 -0.000600811 3 6 0.000412253 0.000707649 0.001057392 4 6 0.001495851 -0.000655402 0.000401563 5 1 0.001095684 0.001648716 0.002679717 6 1 0.000022683 -0.002693498 0.000561466 7 1 -0.000692831 0.001128041 -0.002874996 8 1 0.000264722 0.000480645 -0.000040562 9 1 0.000082817 -0.000212909 -0.000102810 10 1 -0.000014059 -0.000008902 -0.000383756 11 1 0.000072622 -0.000083068 0.000182296 12 1 -0.001104830 0.000062408 -0.000235758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874996 RMS 0.001041942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158919 RMS 0.001237590 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.34D-04 DEPred=-1.37D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 5.6977D-01 1.5809D+00 Trust test= 1.72D+00 RLast= 5.27D-01 DXMaxT set to 5.70D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00768 0.01571 0.01626 0.02924 Eigenvalues --- 0.07089 0.07124 0.07250 0.07309 0.15891 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.17408 0.22000 0.24195 0.31188 Eigenvalues --- 0.31453 0.31659 0.32356 0.33961 0.34343 Eigenvalues --- 0.34464 0.34868 0.34922 0.51011 1.25061 RFO step: Lambda=-2.41096293D-04 EMin= 1.66371022D-04 Quartic linear search produced a step of 0.67067. Iteration 1 RMS(Cart)= 0.09770816 RMS(Int)= 0.04630602 Iteration 2 RMS(Cart)= 0.05918610 RMS(Int)= 0.00288125 Iteration 3 RMS(Cart)= 0.00298980 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00003769 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83280 0.00110 -0.00092 0.00026 -0.00065 2.83215 R2 2.06985 0.00013 -0.00028 -0.00016 -0.00045 2.06940 R3 2.07078 -0.00017 0.00017 -0.00001 0.00016 2.07094 R4 2.06447 -0.00093 0.00076 -0.00037 0.00039 2.06486 R5 2.53391 0.00316 -0.00188 0.00019 -0.00169 2.53222 R6 2.05907 -0.00013 0.00037 0.00026 0.00063 2.05970 R7 2.84010 0.00159 -0.00423 -0.00412 -0.00835 2.83175 R8 2.05791 -0.00005 0.00064 0.00077 0.00141 2.05932 R9 2.07185 -0.00302 0.00379 -0.00010 0.00369 2.07554 R10 2.07836 -0.00257 0.00547 0.00244 0.00791 2.08627 R11 2.07393 -0.00287 0.00648 0.00376 0.01024 2.08417 A1 1.93296 0.00041 -0.00300 -0.00197 -0.00497 1.92799 A2 1.93504 -0.00048 0.00175 -0.00089 0.00086 1.93590 A3 1.95531 0.00091 0.00006 0.00375 0.00380 1.95912 A4 1.86729 -0.00012 0.00048 -0.00008 0.00040 1.86770 A5 1.88886 -0.00050 0.00121 0.00015 0.00137 1.89023 A6 1.88115 -0.00028 -0.00043 -0.00108 -0.00151 1.87964 A7 2.20593 0.00239 0.00314 0.01065 0.01379 2.21971 A8 2.01978 -0.00126 -0.00156 -0.00528 -0.00685 2.01294 A9 2.05748 -0.00113 -0.00158 -0.00537 -0.00695 2.05053 A10 2.20176 0.00261 0.00400 0.01214 0.01611 2.21787 A11 2.05280 -0.00104 -0.00126 -0.00374 -0.00504 2.04776 A12 2.02829 -0.00157 -0.00290 -0.00847 -0.01140 2.01689 A13 1.94989 0.00155 -0.00276 0.00257 -0.00019 1.94970 A14 1.93883 0.00069 -0.00681 -0.00630 -0.01320 1.92563 A15 1.92268 0.00125 -0.00589 -0.00369 -0.00966 1.91302 A16 1.88416 -0.00098 0.00571 0.00439 0.01008 1.89424 A17 1.88825 -0.00156 0.00752 0.00390 0.01142 1.89967 A18 1.87766 -0.00115 0.00314 -0.00060 0.00237 1.88003 D1 2.12960 0.00017 0.00389 0.00503 0.00892 2.13852 D2 -1.01276 0.00014 0.00550 0.00765 0.01315 -0.99960 D3 -2.08348 -0.00003 0.00370 0.00310 0.00680 -2.07668 D4 1.05736 -0.00006 0.00531 0.00572 0.01103 1.06838 D5 0.01886 -0.00010 0.00440 0.00365 0.00806 0.02692 D6 -3.12349 -0.00013 0.00601 0.00627 0.01229 -3.11120 D7 0.01741 -0.00029 0.00933 0.00511 0.01445 0.03186 D8 3.13006 -0.00019 0.00024 0.00207 0.00230 3.13236 D9 -3.12341 -0.00026 0.00769 0.00244 0.01014 -3.11327 D10 -0.01076 -0.00016 -0.00140 -0.00060 -0.00201 -0.01277 D11 -0.53556 0.00015 0.14036 0.17717 0.31753 -0.21802 D12 1.56954 0.00043 0.14102 0.18018 0.32114 1.89068 D13 -2.63482 0.00025 0.13667 0.17305 0.30980 -2.32502 D14 2.63462 0.00004 0.14932 0.18010 0.32941 2.96403 D15 -1.54347 0.00032 0.14998 0.18311 0.33302 -1.21045 D16 0.53536 0.00014 0.14563 0.17599 0.32168 0.85704 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.552008 0.001800 NO RMS Displacement 0.153289 0.001200 NO Predicted change in Energy=-3.218750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026459 -0.104219 -0.011763 2 6 0 0.017893 0.033763 1.479922 3 6 0 1.108654 0.077845 2.257015 4 6 0 2.538407 0.037201 1.810202 5 1 0 2.626209 -0.255531 0.755247 6 1 0 3.009111 1.027373 1.939940 7 1 0 3.098850 -0.684390 2.427934 8 1 0 0.954367 0.190910 3.329844 9 1 0 -0.952760 0.101413 1.971082 10 1 0 -0.611455 -0.984713 -0.297619 11 1 0 -0.510494 0.765191 -0.470919 12 1 0 0.970764 -0.198261 -0.448389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498709 0.000000 3 C 2.543420 1.339991 0.000000 4 C 3.149301 2.542063 1.498495 0.000000 5 H 2.765475 2.722527 2.160884 1.098331 0.000000 6 H 3.782106 3.185319 2.147994 1.104008 1.787723 7 H 4.007029 3.302539 2.138012 1.102898 1.790305 8 H 3.495062 2.079396 1.089747 2.200482 3.102082 9 H 2.198179 1.089946 2.081284 3.495462 3.796668 10 H 1.095082 2.143134 3.257907 3.925410 3.481767 11 H 1.095896 2.149410 3.245876 3.876762 3.519128 12 H 1.092676 2.163373 2.722951 2.759381 2.047564 6 7 8 9 10 6 H 0.000000 7 H 1.782225 0.000000 8 H 2.617915 2.485639 0.000000 9 H 4.068758 4.152318 2.343369 0.000000 10 H 4.707829 4.613588 4.122180 2.538339 0.000000 11 H 4.274178 4.850979 4.113565 2.568963 1.761360 12 H 3.370631 3.610860 3.798259 3.105413 1.773318 11 12 11 H 0.000000 12 H 1.767165 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575376 -0.523040 -0.001901 2 6 0 0.667761 0.669573 0.004232 3 6 0 -0.672149 0.667565 -0.010386 4 6 0 -1.573916 -0.529161 0.001809 5 1 0 -1.020384 -1.456999 -0.195804 6 1 0 -2.075458 -0.621549 0.980969 7 1 0 -2.356465 -0.410758 -0.766293 8 1 0 -1.174096 1.634688 0.006076 9 1 0 1.169234 1.637189 0.019268 10 1 0 2.255638 -0.482098 -0.859089 11 1 0 2.197290 -0.546096 0.900141 12 1 0 1.021811 -1.463998 -0.047794 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1605331 5.1440488 4.1025037 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5665294048 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.30D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.012811 0.006641 -0.000943 Ang= 1.66 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181902. 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) = -156.106013625 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2107961281D-01 E2= -0.6058709067D-01 alpha-beta T2 = 0.1378623522D+00 E2= -0.3958751478D+00 beta-beta T2 = 0.2107961281D-01 E2= -0.6058709067D-01 ANorm= 0.1086287981D+01 E2 = -0.5170493292D+00 EUMP2 = -0.15662306295410D+03 IDoAtm=111111111111 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=5162527. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=6.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-04 Max=2.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.99D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.76D-06 Max=9.94D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.45D-06 Max=1.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.67D-07 Max=8.72D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.32D-07 Max=1.30D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.35D-08 Max=5.93D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=1.23D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.93D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.42D-10 Max=2.01D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.03D-10 Max=5.69D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.01D-11 Max=1.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509881 0.000223547 -0.000964708 2 6 -0.003201657 -0.000320490 -0.000882040 3 6 0.000290036 0.002493013 0.002025172 4 6 0.002775533 -0.001026950 0.000924268 5 1 0.002101700 0.001371276 0.005320005 6 1 -0.000883942 -0.005636323 -0.000931931 7 1 -0.000682805 0.003952699 -0.004676602 8 1 0.000358483 -0.000135669 -0.000061518 9 1 0.000144308 -0.000361096 -0.000145518 10 1 0.000222106 -0.000114977 -0.000642424 11 1 -0.000087712 -0.000136626 0.000328975 12 1 -0.001545930 -0.000308403 -0.000293679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636323 RMS 0.001985138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005552460 RMS 0.002035981 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.94D-04 DEPred=-3.22D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 9.5824D-01 2.3723D+00 Trust test= 9.13D-01 RLast= 7.91D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00768 0.01614 0.01667 0.02921 Eigenvalues --- 0.07094 0.07225 0.07333 0.07369 0.15866 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16061 0.18023 0.22002 0.23142 0.31286 Eigenvalues --- 0.31465 0.31665 0.32393 0.33964 0.34347 Eigenvalues --- 0.34507 0.34868 0.34922 0.50800 0.95232 RFO step: Lambda=-2.90246590D-04 EMin= 3.91710141D-04 Quartic linear search produced a step of 0.13187. Iteration 1 RMS(Cart)= 0.06314008 RMS(Int)= 0.00319460 Iteration 2 RMS(Cart)= 0.00335680 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00001631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83215 0.00162 -0.00009 0.00114 0.00105 2.83320 R2 2.06940 0.00014 -0.00006 -0.00009 -0.00015 2.06926 R3 2.07094 -0.00021 0.00002 -0.00009 -0.00007 2.07087 R4 2.06486 -0.00127 0.00005 -0.00073 -0.00068 2.06418 R5 2.53222 0.00476 -0.00022 0.00191 0.00169 2.53391 R6 2.05970 -0.00022 0.00008 -0.00001 0.00008 2.05978 R7 2.83175 0.00301 -0.00110 0.00041 -0.00069 2.83106 R8 2.05932 -0.00013 0.00019 0.00039 0.00057 2.05990 R9 2.07554 -0.00531 0.00049 -0.00446 -0.00398 2.07157 R10 2.08627 -0.00554 0.00104 -0.00511 -0.00407 2.08221 R11 2.08417 -0.00555 0.00135 -0.00295 -0.00160 2.08258 A1 1.92799 0.00067 -0.00065 -0.00073 -0.00138 1.92661 A2 1.93590 -0.00071 0.00011 -0.00108 -0.00097 1.93493 A3 1.95912 0.00127 0.00050 0.00391 0.00441 1.96353 A4 1.86770 -0.00018 0.00005 -0.00022 -0.00017 1.86753 A5 1.89023 -0.00099 0.00018 -0.00361 -0.00342 1.88681 A6 1.87964 -0.00016 -0.00020 0.00153 0.00133 1.88097 A7 2.21971 0.00248 0.00182 0.00612 0.00793 2.22765 A8 2.01294 -0.00133 -0.00090 -0.00310 -0.00401 2.00893 A9 2.05053 -0.00115 -0.00092 -0.00303 -0.00395 2.04658 A10 2.21787 0.00288 0.00212 0.00790 0.00998 2.22785 A11 2.04776 -0.00108 -0.00066 -0.00162 -0.00234 2.04543 A12 2.01689 -0.00178 -0.00150 -0.00560 -0.00716 2.00973 A13 1.94970 0.00269 -0.00003 0.00671 0.00667 1.95637 A14 1.92563 0.00121 -0.00174 -0.00276 -0.00450 1.92113 A15 1.91302 0.00289 -0.00127 0.00644 0.00514 1.91816 A16 1.89424 -0.00200 0.00133 -0.00307 -0.00174 1.89250 A17 1.89967 -0.00288 0.00151 -0.00276 -0.00129 1.89838 A18 1.88003 -0.00218 0.00031 -0.00508 -0.00478 1.87525 D1 2.13852 0.00007 0.00118 -0.00107 0.00010 2.13862 D2 -0.99960 0.00011 0.00173 0.00371 0.00544 -0.99416 D3 -2.07668 -0.00017 0.00090 -0.00250 -0.00160 -2.07828 D4 1.06838 -0.00013 0.00145 0.00228 0.00374 1.07212 D5 0.02692 0.00000 0.00106 0.00138 0.00245 0.02937 D6 -3.11120 0.00004 0.00162 0.00616 0.00779 -3.10341 D7 0.03186 -0.00051 0.00191 -0.00721 -0.00532 0.02654 D8 3.13236 -0.00002 0.00030 0.01368 0.01399 -3.13683 D9 -3.11327 -0.00055 0.00134 -0.01208 -0.01076 -3.12403 D10 -0.01277 -0.00006 -0.00026 0.00881 0.00855 -0.00422 D11 -0.21802 0.00037 0.04187 0.09783 0.13971 -0.07832 D12 1.89068 0.00046 0.04235 0.09653 0.13887 2.02955 D13 -2.32502 0.00029 0.04085 0.09259 0.13342 -2.19159 D14 2.96403 -0.00013 0.04344 0.07718 0.12064 3.08468 D15 -1.21045 -0.00003 0.04391 0.07589 0.11980 -1.09064 D16 0.85704 -0.00020 0.04242 0.07194 0.11436 0.97140 Item Value Threshold Converged? Maximum Force 0.005552 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.227977 0.001800 NO RMS Displacement 0.063190 0.001200 NO Predicted change in Energy=-1.739752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036745 -0.126057 -0.015695 2 6 0 0.020729 0.043902 1.472795 3 6 0 1.112821 0.103619 2.248515 4 6 0 2.546212 0.046603 1.816613 5 1 0 2.645518 -0.134891 0.740086 6 1 0 3.051960 0.995283 2.058094 7 1 0 3.070530 -0.755256 2.361252 8 1 0 0.956482 0.226718 3.320250 9 1 0 -0.947686 0.118457 1.967450 10 1 0 -0.626115 -1.011434 -0.276050 11 1 0 -0.524659 0.733960 -0.488154 12 1 0 0.954042 -0.234321 -0.462659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499265 0.000000 3 C 2.549687 1.340885 0.000000 4 C 3.171566 2.548780 1.498132 0.000000 5 H 2.786721 2.730998 2.163656 1.096227 0.000000 6 H 3.885628 3.230489 2.142798 1.101857 1.783153 7 H 3.962440 3.275561 2.140794 1.102053 1.787084 8 H 3.498497 2.078976 1.090050 2.195588 3.104972 9 H 2.196012 1.089986 2.079642 3.497891 3.805486 10 H 1.095004 2.142569 3.262004 3.944912 3.536162 11 H 1.095859 2.149175 3.250851 3.900597 3.509060 12 H 1.092317 2.166672 2.736765 2.794460 2.077877 6 7 8 9 10 6 H 0.000000 7 H 1.776692 0.000000 8 H 2.564129 2.520545 0.000000 9 H 4.095633 4.130922 2.338299 0.000000 10 H 4.796183 4.548206 4.119587 2.532460 0.000000 11 H 4.398167 4.823098 4.117647 2.566669 1.761159 12 H 3.502483 3.567264 3.810900 3.105874 1.770769 11 12 11 H 0.000000 12 H 1.767703 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586642 -0.520487 -0.002010 2 6 0 0.668642 0.664848 0.005054 3 6 0 -0.672189 0.662122 -0.006813 4 6 0 -1.584917 -0.525841 0.001415 5 1 0 -1.032441 -1.470664 -0.060170 6 1 0 -2.186952 -0.533805 0.924225 7 1 0 -2.283947 -0.467767 -0.848588 8 1 0 -1.172371 1.630635 -0.003450 9 1 0 1.165866 1.634782 0.013155 10 1 0 2.264239 -0.473061 -0.860872 11 1 0 2.211139 -0.535839 0.898366 12 1 0 1.045402 -1.468141 -0.048547 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3097882 5.0844841 4.0731899 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.4180908809 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.31D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005937 0.002524 0.000054 Ang= 0.74 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181917. 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) = -156.106410779 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2106648817D-01 E2= -0.6055619218D-01 alpha-beta T2 = 0.1378076861D+00 E2= -0.3957704453D+00 beta-beta T2 = 0.2106648817D-01 E2= -0.6055619218D-01 ANorm= 0.1086250736D+01 E2 = -0.5168828296D+00 EUMP2 = -0.15662329360818D+03 IDoAtm=111111111111 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=5162508. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=2.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.95D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.63D-06 Max=9.87D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-06 Max=1.18D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.25D-07 Max=8.13D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.21D-07 Max=1.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.74D-08 Max=5.17D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=1.23D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.85D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.84D-10 Max=1.82D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=8.36D-11 Max=4.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694632 0.000478134 -0.000705981 2 6 -0.002447548 -0.000549426 -0.000495099 3 6 -0.000121467 0.001484051 0.001978316 4 6 0.002246236 -0.000619674 0.000887839 5 1 0.001432020 0.000417373 0.003873832 6 1 -0.000664147 -0.004212042 -0.001436408 7 1 -0.000594637 0.003618735 -0.003527177 8 1 0.000134058 0.000036215 -0.000192401 9 1 0.000148606 -0.000150780 -0.000120697 10 1 0.000119911 -0.000156109 -0.000477365 11 1 -0.000067181 -0.000152601 0.000217263 12 1 -0.000880484 -0.000193875 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212042 RMS 0.001534174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004659066 RMS 0.001428900 Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.31D-04 DEPred=-1.74D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.6116D+00 9.4660D-01 Trust test= 1.33D+00 RLast= 3.16D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00768 0.01503 0.01672 0.02921 Eigenvalues --- 0.07034 0.07149 0.07342 0.07439 0.14204 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.16135 0.16219 0.21998 0.26770 0.30259 Eigenvalues --- 0.31441 0.31692 0.32197 0.33915 0.33968 Eigenvalues --- 0.34349 0.34870 0.34932 0.35841 0.59226 RFO step: Lambda=-3.40824306D-04 EMin= 6.67383079D-04 Quartic linear search produced a step of 0.64687. Iteration 1 RMS(Cart)= 0.01322454 RMS(Int)= 0.00014910 Iteration 2 RMS(Cart)= 0.00015819 RMS(Int)= 0.00005739 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83320 0.00097 0.00068 0.00177 0.00245 2.83564 R2 2.06926 0.00018 -0.00010 0.00071 0.00062 2.06987 R3 2.07087 -0.00018 -0.00004 -0.00058 -0.00062 2.07025 R4 2.06418 -0.00078 -0.00044 -0.00139 -0.00183 2.06235 R5 2.53391 0.00293 0.00109 0.00358 0.00467 2.53858 R6 2.05978 -0.00020 0.00005 -0.00071 -0.00066 2.05912 R7 2.83106 0.00240 -0.00044 0.00787 0.00743 2.83849 R8 2.05990 -0.00020 0.00037 -0.00096 -0.00059 2.05931 R9 2.07157 -0.00374 -0.00257 -0.00987 -0.01244 2.05913 R10 2.08221 -0.00425 -0.00263 -0.01414 -0.01677 2.06544 R11 2.08258 -0.00466 -0.00103 -0.01560 -0.01663 2.06595 A1 1.92661 0.00055 -0.00090 0.00396 0.00306 1.92967 A2 1.93493 -0.00037 -0.00063 -0.00163 -0.00226 1.93266 A3 1.96353 0.00049 0.00285 -0.00031 0.00254 1.96606 A4 1.86753 -0.00015 -0.00011 -0.00053 -0.00064 1.86689 A5 1.88681 -0.00057 -0.00221 -0.00427 -0.00649 1.88032 A6 1.88097 0.00000 0.00086 0.00268 0.00354 1.88450 A7 2.22765 0.00043 0.00513 -0.00685 -0.00173 2.22592 A8 2.00893 -0.00027 -0.00259 0.00346 0.00085 2.00979 A9 2.04658 -0.00016 -0.00256 0.00348 0.00091 2.04748 A10 2.22785 0.00058 0.00645 -0.00714 -0.00085 2.22700 A11 2.04543 -0.00018 -0.00151 0.00332 0.00165 2.04707 A12 2.00973 -0.00039 -0.00463 0.00414 -0.00066 2.00907 A13 1.95637 0.00168 0.00431 0.00762 0.01185 1.96822 A14 1.92113 0.00139 -0.00291 0.01272 0.00973 1.93086 A15 1.91816 0.00217 0.00332 0.01588 0.01908 1.93724 A16 1.89250 -0.00161 -0.00112 -0.01254 -0.01370 1.87880 A17 1.89838 -0.00220 -0.00083 -0.01625 -0.01720 1.88118 A18 1.87525 -0.00167 -0.00309 -0.00880 -0.01201 1.86324 D1 2.13862 0.00004 0.00007 -0.00316 -0.00310 2.13553 D2 -0.99416 -0.00005 0.00352 -0.01478 -0.01126 -1.00543 D3 -2.07828 -0.00003 -0.00104 -0.00234 -0.00338 -2.08166 D4 1.07212 -0.00013 0.00242 -0.01396 -0.01155 1.06058 D5 0.02937 0.00005 0.00158 -0.00027 0.00131 0.03068 D6 -3.10341 -0.00004 0.00504 -0.01189 -0.00686 -3.11027 D7 0.02654 -0.00046 -0.00344 -0.02596 -0.02942 -0.00288 D8 -3.13683 -0.00020 0.00905 -0.00635 0.00272 -3.13412 D9 -3.12403 -0.00036 -0.00696 -0.01412 -0.02110 3.13806 D10 -0.00422 -0.00011 0.00553 0.00549 0.01104 0.00682 D11 -0.07832 0.00011 0.09037 -0.07696 0.01343 -0.06488 D12 2.02955 0.00015 0.08983 -0.07900 0.01078 2.04033 D13 -2.19159 0.00028 0.08631 -0.07242 0.01387 -2.17773 D14 3.08468 -0.00014 0.07804 -0.09622 -0.01813 3.06655 D15 -1.09064 -0.00010 0.07750 -0.09826 -0.02078 -1.11142 D16 0.97140 0.00002 0.07398 -0.09168 -0.01770 0.95370 Item Value Threshold Converged? Maximum Force 0.004659 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.030267 0.001800 NO RMS Displacement 0.013192 0.001200 NO Predicted change in Energy=-2.130780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038192 -0.122825 -0.016386 2 6 0 0.014822 0.044205 1.473905 3 6 0 1.108211 0.115979 2.251054 4 6 0 2.545270 0.043335 1.820037 5 1 0 2.656398 -0.146719 0.752866 6 1 0 3.062743 0.979266 2.045567 7 1 0 3.075790 -0.747461 2.357054 8 1 0 0.952292 0.231667 3.323357 9 1 0 -0.954429 0.113025 1.966984 10 1 0 -0.612625 -1.016477 -0.283145 11 1 0 -0.539704 0.731158 -0.484774 12 1 0 0.952511 -0.218570 -0.464022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500559 0.000000 3 C 2.551970 1.343358 0.000000 4 C 3.174009 2.554012 1.502063 0.000000 5 H 2.802345 2.744863 2.170360 1.089644 0.000000 6 H 3.883562 3.238975 2.146552 1.092982 1.761827 7 H 3.964880 3.282715 2.151310 1.093251 1.763576 8 H 3.501515 2.081938 1.089738 2.198413 3.107182 9 H 2.197470 1.089638 2.082111 3.503476 3.818327 10 H 1.095330 2.146150 3.265868 3.939401 3.537840 11 H 1.095531 2.148447 3.252510 3.911817 3.538006 12 H 1.091346 2.168841 2.740036 2.796855 2.095044 6 7 8 9 10 6 H 0.000000 7 H 1.754646 0.000000 8 H 2.577917 2.530154 0.000000 9 H 4.110258 4.139476 2.342949 0.000000 10 H 4.786880 4.543944 4.124765 2.540804 0.000000 11 H 4.409286 4.830538 4.120365 2.562265 1.760739 12 H 3.490835 3.570225 3.814047 3.107437 1.766076 11 12 11 H 0.000000 12 H 1.768932 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586251 -0.524600 0.000048 2 6 0 0.672898 0.665972 0.000219 3 6 0 -0.670459 0.666956 0.001360 4 6 0 -1.587757 -0.522479 -0.000681 5 1 0 -1.051431 -1.468563 -0.068523 6 1 0 -2.188660 -0.546942 0.911966 7 1 0 -2.288656 -0.475170 -0.838357 8 1 0 -1.169373 1.635749 -0.005947 9 1 0 1.173571 1.633771 -0.001330 10 1 0 2.255150 -0.496191 -0.866852 11 1 0 2.220541 -0.526953 0.893278 12 1 0 1.043256 -1.470800 -0.029909 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2511734 5.0758102 4.0613336 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3448328448 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000984 -0.000315 0.001067 Ang= 0.17 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181903. 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) = -156.106784655 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105302871D-01 E2= -0.6052809886D-01 alpha-beta T2 = 0.1376863349D+00 E2= -0.3955887373D+00 beta-beta T2 = 0.2105302871D-01 E2= -0.6052809886D-01 ANorm= 0.1086182486D+01 E2 = -0.5166449350D+00 EUMP2 = -0.15662342959045D+03 IDoAtm=111111111111 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=5162489. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.94D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-06 Max=9.65D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.13D-06 Max=9.91D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.31D-07 Max=3.75D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.85D-08 Max=8.37D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.14D-08 Max=4.06D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.46D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.34D-10 Max=1.53D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.13D-11 Max=3.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053095 -0.000348333 0.000036269 2 6 0.000551557 -0.000027160 -0.000059881 3 6 0.000709830 -0.001567802 -0.000102320 4 6 -0.001442235 0.000637988 -0.000052526 5 1 -0.000333972 -0.000263960 -0.001160815 6 1 0.000792078 0.001702056 0.000551650 7 1 -0.000134378 -0.001258908 0.000894611 8 1 0.000028154 0.000580973 -0.000160518 9 1 0.000043573 0.000147594 -0.000008428 10 1 -0.000224199 0.000031235 -0.000002605 11 1 0.000097033 -0.000008387 -0.000016055 12 1 -0.000034347 0.000374704 0.000080618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702056 RMS 0.000629235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946327 RMS 0.000503294 Search for a local minimum. Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.36D-04 DEPred=-2.13D-04 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 1.6116D+00 2.2135D-01 Trust test= 6.38D-01 RLast= 7.38D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00766 0.01584 0.01744 0.02903 Eigenvalues --- 0.06971 0.07212 0.07262 0.07349 0.15263 Eigenvalues --- 0.15990 0.16000 0.16000 0.16003 0.16091 Eigenvalues --- 0.16183 0.16363 0.22019 0.27122 0.31134 Eigenvalues --- 0.31393 0.31713 0.32527 0.33959 0.34346 Eigenvalues --- 0.34594 0.34866 0.34924 0.37623 0.58845 RFO step: Lambda=-6.10849931D-05 EMin= 5.90637220D-04 Quartic linear search produced a step of -0.26472. Iteration 1 RMS(Cart)= 0.05008504 RMS(Int)= 0.00209947 Iteration 2 RMS(Cart)= 0.00217857 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83564 -0.00010 -0.00065 0.00047 -0.00018 2.83547 R2 2.06987 0.00009 -0.00016 0.00028 0.00012 2.06999 R3 2.07025 -0.00004 0.00016 -0.00025 -0.00009 2.07016 R4 2.06235 -0.00010 0.00049 -0.00072 -0.00023 2.06211 R5 2.53858 -0.00034 -0.00124 0.00073 -0.00051 2.53807 R6 2.05912 -0.00003 0.00017 -0.00015 0.00003 2.05914 R7 2.83849 -0.00118 -0.00197 -0.00217 -0.00414 2.83435 R8 2.05931 -0.00010 0.00016 -0.00008 0.00008 2.05939 R9 2.05913 0.00115 0.00329 -0.00130 0.00199 2.06112 R10 2.06544 0.00195 0.00444 -0.00004 0.00440 2.06984 R11 2.06595 0.00128 0.00440 -0.00099 0.00341 2.06936 A1 1.92967 0.00006 -0.00081 0.00038 -0.00043 1.92924 A2 1.93266 -0.00002 0.00060 -0.00089 -0.00029 1.93237 A3 1.96606 -0.00012 -0.00067 0.00119 0.00052 1.96658 A4 1.86689 -0.00004 0.00017 -0.00043 -0.00026 1.86663 A5 1.88032 0.00025 0.00172 0.00001 0.00173 1.88205 A6 1.88450 -0.00012 -0.00094 -0.00033 -0.00127 1.88324 A7 2.22592 0.00035 0.00046 0.00350 0.00396 2.22988 A8 2.00979 -0.00015 -0.00023 -0.00164 -0.00186 2.00792 A9 2.04748 -0.00020 -0.00024 -0.00186 -0.00210 2.04538 A10 2.22700 0.00007 0.00022 0.00358 0.00381 2.23080 A11 2.04707 -0.00003 -0.00044 -0.00053 -0.00096 2.04611 A12 2.00907 -0.00004 0.00017 -0.00299 -0.00281 2.00626 A13 1.96822 -0.00041 -0.00314 0.00225 -0.00087 1.96734 A14 1.93086 0.00012 -0.00258 0.00139 -0.00117 1.92970 A15 1.93724 -0.00113 -0.00505 -0.00100 -0.00603 1.93122 A16 1.87880 0.00038 0.00363 0.00017 0.00381 1.88262 A17 1.88118 0.00059 0.00455 -0.00184 0.00274 1.88392 A18 1.86324 0.00055 0.00318 -0.00120 0.00200 1.86524 D1 2.13553 0.00014 0.00082 0.00243 0.00325 2.13878 D2 -1.00543 0.00003 0.00298 -0.00417 -0.00119 -1.00661 D3 -2.08166 0.00010 0.00089 0.00158 0.00247 -2.07919 D4 1.06058 0.00000 0.00306 -0.00502 -0.00197 1.05861 D5 0.03068 -0.00015 -0.00035 0.00134 0.00099 0.03167 D6 -3.11027 -0.00025 0.00181 -0.00526 -0.00345 -3.11372 D7 -0.00288 0.00008 0.00779 -0.00277 0.00502 0.00214 D8 -3.13412 -0.00025 -0.00072 -0.00876 -0.00948 3.13959 D9 3.13806 0.00019 0.00558 0.00395 0.00954 -3.13558 D10 0.00682 -0.00014 -0.00292 -0.00203 -0.00496 0.00186 D11 -0.06488 -0.00029 -0.00356 0.10511 0.10156 0.03667 D12 2.04033 0.00000 -0.00285 0.10787 0.10502 2.14535 D13 -2.17773 0.00005 -0.00367 0.10663 0.10296 -2.07476 D14 3.06655 0.00003 0.00480 0.11100 0.11579 -3.10085 D15 -1.11142 0.00032 0.00550 0.11375 0.11925 -0.99217 D16 0.95370 0.00037 0.00468 0.11251 0.11719 1.07090 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.186526 0.001800 NO RMS Displacement 0.050116 0.001200 NO Predicted change in Energy=-5.341122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041887 -0.141618 -0.016563 2 6 0 0.017988 0.046386 1.470871 3 6 0 1.111610 0.126938 2.246368 4 6 0 2.548002 0.051861 1.821212 5 1 0 2.662994 -0.048013 0.741203 6 1 0 3.089617 0.950651 2.135121 7 1 0 3.046569 -0.800918 2.293808 8 1 0 0.955444 0.267334 3.315724 9 1 0 -0.949812 0.128827 1.964741 10 1 0 -0.622605 -1.035779 -0.267814 11 1 0 -0.541061 0.708204 -0.494801 12 1 0 0.946228 -0.247290 -0.467373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500464 0.000000 3 C 2.554121 1.343091 0.000000 4 C 3.181569 2.554161 1.499872 0.000000 5 H 2.810579 2.745430 2.168622 1.090696 0.000000 6 H 3.953367 3.270141 2.145551 1.095312 1.767015 7 H 3.912933 3.250761 2.146446 1.095056 1.767647 8 H 3.502292 2.081136 1.089780 2.194592 3.105371 9 H 2.196141 1.089652 2.080572 3.501604 3.818467 10 H 1.095392 2.145801 3.268106 3.949651 3.576165 11 H 1.095484 2.148117 3.253183 3.916250 3.516467 12 H 1.091223 2.169024 2.744410 2.809411 2.108945 6 7 8 9 10 6 H 0.000000 7 H 1.759269 0.000000 8 H 2.532871 2.560913 0.000000 9 H 4.125701 4.116281 2.339731 0.000000 10 H 4.847740 4.481060 4.126752 2.539227 0.000000 11 H 4.489665 4.787993 4.117523 2.559708 1.760582 12 H 3.578009 3.513126 3.817950 3.106704 1.767138 11 12 11 H 0.000000 12 H 1.767979 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590980 -0.521993 -0.000019 2 6 0 0.671544 0.663767 -0.000262 3 6 0 -0.671546 0.663126 -0.001160 4 6 0 -1.590589 -0.522191 0.000393 5 1 0 -1.054210 -1.471083 0.039375 6 1 0 -2.267351 -0.483150 0.860728 7 1 0 -2.217678 -0.525824 -0.897322 8 1 0 -1.170715 1.631861 0.000754 9 1 0 1.169014 1.633224 0.004123 10 1 0 2.263094 -0.487281 -0.864276 11 1 0 2.222004 -0.522888 0.895466 12 1 0 1.053508 -1.471115 -0.032561 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3341434 5.0562233 4.0544362 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3204253912 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004314 0.002150 -0.000450 Ang= 0.55 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181872. 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) = -156.106801085 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105204059D-01 E2= -0.6052792384D-01 alpha-beta T2 = 0.1376963814D+00 E2= -0.3956041865D+00 beta-beta T2 = 0.2105204059D-01 E2= -0.6052792384D-01 ANorm= 0.1086186201D+01 E2 = -0.5166600342D+00 EUMP2 = -0.15662346111877D+03 IDoAtm=111111111111 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=5162432. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-05 Max=3.08D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.46D-06 Max=9.75D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.09D-06 Max=9.92D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.70D-07 Max=2.24D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.58D-08 Max=7.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.81D-09 Max=6.40D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.18D-09 Max=6.27D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-10 Max=1.90D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.44D-11 Max=2.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150694 -0.000178604 0.000067089 2 6 -0.000041945 0.000210672 0.000008854 3 6 -0.000205276 0.000486831 0.000264866 4 6 0.000082660 0.000019272 0.000079963 5 1 -0.000069683 -0.000111115 -0.000438991 6 1 -0.000065817 0.000104251 -0.000081460 7 1 0.000213841 -0.000316500 0.000078143 8 1 -0.000163796 -0.000200169 -0.000057891 9 1 -0.000005368 -0.000099533 0.000019641 10 1 0.000017045 0.000014624 -0.000053786 11 1 -0.000055848 0.000024835 0.000036274 12 1 0.000143493 0.000045435 0.000077298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486831 RMS 0.000164116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755590 RMS 0.000227726 Search for a local minimum. Step number 8 out of a maximum of 55 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 5 6 7 8 DE= -3.15D-05 DEPred=-5.34D-05 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.6116D+00 8.1465D-01 Trust test= 5.90D-01 RLast= 2.72D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00761 0.01586 0.01861 0.02862 Eigenvalues --- 0.06986 0.07053 0.07290 0.07369 0.15231 Eigenvalues --- 0.15985 0.16000 0.16000 0.16003 0.16146 Eigenvalues --- 0.16219 0.16410 0.21994 0.28553 0.31216 Eigenvalues --- 0.31536 0.32167 0.32951 0.33959 0.34349 Eigenvalues --- 0.34584 0.34863 0.34914 0.38365 0.59353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.72553146D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70467 0.29533 Iteration 1 RMS(Cart)= 0.02038176 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00035030 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83547 -0.00012 0.00005 -0.00014 -0.00009 2.83538 R2 2.06999 -0.00001 -0.00003 0.00005 0.00002 2.07001 R3 2.07016 0.00003 0.00003 0.00002 0.00005 2.07021 R4 2.06211 0.00009 0.00007 -0.00003 0.00004 2.06215 R5 2.53807 -0.00026 0.00015 -0.00018 -0.00003 2.53804 R6 2.05914 0.00001 -0.00001 -0.00002 -0.00003 2.05911 R7 2.83435 0.00027 0.00122 -0.00011 0.00111 2.83546 R8 2.05939 -0.00006 -0.00002 -0.00020 -0.00022 2.05916 R9 2.06112 0.00044 -0.00059 0.00155 0.00097 2.06208 R10 2.06984 0.00003 -0.00130 0.00168 0.00037 2.07021 R11 2.06936 0.00038 -0.00101 0.00162 0.00062 2.06997 A1 1.92924 0.00014 0.00013 0.00106 0.00119 1.93043 A2 1.93237 -0.00006 0.00009 -0.00065 -0.00056 1.93181 A3 1.96658 -0.00020 -0.00015 -0.00073 -0.00089 1.96570 A4 1.86663 -0.00001 0.00008 -0.00020 -0.00012 1.86651 A5 1.88205 0.00005 -0.00051 0.00121 0.00070 1.88275 A6 1.88324 0.00009 0.00037 -0.00067 -0.00030 1.88294 A7 2.22988 -0.00065 -0.00117 -0.00086 -0.00203 2.22784 A8 2.00792 0.00033 0.00055 0.00045 0.00100 2.00892 A9 2.04538 0.00032 0.00062 0.00042 0.00104 2.04642 A10 2.23080 -0.00076 -0.00112 -0.00152 -0.00264 2.22817 A11 2.04611 0.00020 0.00028 0.00004 0.00033 2.04644 A12 2.00626 0.00055 0.00083 0.00148 0.00232 2.00858 A13 1.96734 -0.00021 0.00026 -0.00161 -0.00135 1.96599 A14 1.92970 -0.00005 0.00035 0.00052 0.00086 1.93056 A15 1.93122 0.00016 0.00178 -0.00149 0.00029 1.93150 A16 1.88262 0.00007 -0.00113 0.00105 -0.00008 1.88254 A17 1.88392 -0.00003 -0.00081 0.00013 -0.00068 1.88324 A18 1.86524 0.00007 -0.00059 0.00163 0.00104 1.86629 D1 2.13878 -0.00006 -0.00096 -0.00280 -0.00376 2.13502 D2 -1.00661 0.00000 0.00035 -0.00156 -0.00121 -1.00782 D3 -2.07919 -0.00003 -0.00073 -0.00278 -0.00351 -2.08269 D4 1.05861 0.00004 0.00058 -0.00154 -0.00095 1.05765 D5 0.03167 -0.00009 -0.00029 -0.00460 -0.00490 0.02678 D6 -3.11372 -0.00002 0.00102 -0.00336 -0.00234 -3.11606 D7 0.00214 -0.00009 -0.00148 -0.00042 -0.00190 0.00024 D8 3.13959 0.00005 0.00280 -0.00145 0.00135 3.14094 D9 -3.13558 -0.00015 -0.00282 -0.00168 -0.00450 -3.14008 D10 0.00186 -0.00002 0.00147 -0.00271 -0.00125 0.00061 D11 0.03667 0.00003 -0.02999 -0.01163 -0.04162 -0.00495 D12 2.14535 -0.00006 -0.03102 -0.01102 -0.04204 2.10331 D13 -2.07476 0.00009 -0.03041 -0.00961 -0.04002 -2.11479 D14 -3.10085 -0.00010 -0.03420 -0.01062 -0.04481 3.13752 D15 -0.99217 -0.00019 -0.03522 -0.01001 -0.04523 -1.03740 D16 1.07090 -0.00004 -0.03461 -0.00860 -0.04321 1.02769 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.077725 0.001800 NO RMS Displacement 0.020385 0.001200 NO Predicted change in Energy=-1.053991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039285 -0.134282 -0.015945 2 6 0 0.016941 0.045585 1.472592 3 6 0 1.110249 0.122594 2.248861 4 6 0 2.546213 0.048156 1.820090 5 1 0 2.656513 -0.089144 0.743189 6 1 0 3.079798 0.963533 2.098507 7 1 0 3.056205 -0.782760 2.319438 8 1 0 0.953998 0.255649 3.319023 9 1 0 -0.951620 0.122012 1.965904 10 1 0 -0.615149 -1.029480 -0.274602 11 1 0 -0.541399 0.716292 -0.489806 12 1 0 0.950624 -0.231574 -0.464752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500418 0.000000 3 C 2.552794 1.343073 0.000000 4 C 3.176336 2.553034 1.500460 0.000000 5 H 2.801008 2.741809 2.168597 1.091207 0.000000 6 H 3.924893 3.258142 2.146836 1.095510 1.767537 7 H 3.931488 3.261967 2.147416 1.095383 1.767886 8 H 3.501523 2.081228 1.089663 2.196589 3.106824 9 H 2.196762 1.089636 2.081193 3.501650 3.815526 10 H 1.095401 2.146623 3.266824 3.942493 3.553013 11 H 1.095508 2.147695 3.252800 3.913486 3.520744 12 H 1.091244 2.168382 2.741279 2.800832 2.095105 6 7 8 9 10 6 H 0.000000 7 H 1.760371 0.000000 8 H 2.551427 2.548870 0.000000 9 H 4.120445 4.123864 2.340976 0.000000 10 H 4.822487 4.502084 4.126490 2.541459 0.000000 11 H 4.457977 4.804348 4.117715 2.559680 1.760531 12 H 3.540051 3.533978 3.815016 3.106709 1.767613 11 12 11 H 0.000000 12 H 1.767825 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588131 -0.522966 -0.000039 2 6 0 0.671641 0.665015 -0.000177 3 6 0 -0.671433 0.664943 -0.000287 4 6 0 -1.588205 -0.522873 -0.000010 5 1 0 -1.047642 -1.470767 -0.004670 6 1 0 -2.236038 -0.509851 0.883327 7 1 0 -2.244255 -0.505084 -0.877018 8 1 0 -1.170452 1.633625 0.000254 9 1 0 1.170524 1.633737 0.001041 10 1 0 2.257801 -0.493327 -0.866391 11 1 0 2.221908 -0.522652 0.893530 12 1 0 1.047345 -1.470402 -0.027001 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2887824 5.0698856 4.0605149 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3444689536 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001622 -0.000872 0.000067 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181857. 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) = -156.106776294 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105621919D-01 E2= -0.6053343160D-01 alpha-beta T2 = 0.1377179495D+00 E2= -0.3956282117D+00 beta-beta T2 = 0.2105621919D-01 E2= -0.6053343160D-01 ANorm= 0.1086199976D+01 E2 = -0.5166950749D+00 EUMP2 = -0.15662347136924D+03 IDoAtm=111111111111 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=5162432. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-06 Max=9.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.53D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.90D-09 Max=6.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-09 Max=1.62D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.34D-10 Max=7.89D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=9.15D-11 Max=6.85D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020437 -0.000061473 0.000009910 2 6 0.000004547 -0.000021485 -0.000031915 3 6 0.000058869 -0.000027658 0.000039672 4 6 -0.000028111 0.000082629 0.000003105 5 1 -0.000013678 -0.000007278 -0.000015772 6 1 0.000001672 -0.000015079 -0.000007608 7 1 -0.000009546 -0.000044974 0.000017397 8 1 -0.000015477 0.000004163 -0.000014166 9 1 0.000001854 0.000042503 -0.000001402 10 1 0.000018476 0.000005728 -0.000006447 11 1 -0.000034128 0.000007865 0.000008393 12 1 -0.000004913 0.000035059 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082629 RMS 0.000027718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047466 RMS 0.000019502 Search for a local minimum. Step number 9 out of a maximum of 55 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 5 6 7 8 9 DE= -1.03D-05 DEPred=-1.05D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6116D+00 3.1659D-01 Trust test= 9.73D-01 RLast= 1.06D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00709 0.01586 0.01852 0.02832 Eigenvalues --- 0.06892 0.07008 0.07276 0.07370 0.15222 Eigenvalues --- 0.15843 0.16000 0.16000 0.16009 0.16130 Eigenvalues --- 0.16200 0.16436 0.21944 0.28495 0.31338 Eigenvalues --- 0.31492 0.32199 0.33004 0.33955 0.34343 Eigenvalues --- 0.34609 0.34861 0.34906 0.37805 0.59330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.77953459D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04442 -0.01642 -0.02800 Iteration 1 RMS(Cart)= 0.00220856 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83538 -0.00001 -0.00001 -0.00001 -0.00002 2.83536 R2 2.07001 -0.00001 0.00000 -0.00004 -0.00004 2.06997 R3 2.07021 0.00002 0.00000 0.00005 0.00005 2.07026 R4 2.06215 -0.00001 0.00000 -0.00003 -0.00004 2.06211 R5 2.53804 0.00001 -0.00002 0.00005 0.00004 2.53808 R6 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R7 2.83546 -0.00005 -0.00007 -0.00008 -0.00014 2.83532 R8 2.05916 -0.00001 -0.00001 -0.00004 -0.00004 2.05912 R9 2.06208 0.00002 0.00010 -0.00005 0.00005 2.06214 R10 2.07021 -0.00001 0.00014 -0.00021 -0.00007 2.07014 R11 2.06997 0.00004 0.00012 0.00003 0.00015 2.07012 A1 1.93043 0.00002 0.00004 0.00021 0.00025 1.93068 A2 1.93181 -0.00003 -0.00003 -0.00029 -0.00033 1.93149 A3 1.96570 0.00000 -0.00002 0.00008 0.00005 1.96575 A4 1.86651 0.00000 -0.00001 -0.00007 -0.00008 1.86643 A5 1.88275 0.00000 0.00008 0.00006 0.00014 1.88288 A6 1.88294 0.00001 -0.00005 0.00002 -0.00003 1.88291 A7 2.22784 0.00001 0.00002 0.00005 0.00007 2.22791 A8 2.00892 0.00000 -0.00001 0.00000 -0.00001 2.00891 A9 2.04642 -0.00001 -0.00001 -0.00005 -0.00006 2.04636 A10 2.22817 -0.00003 -0.00001 -0.00015 -0.00016 2.22800 A11 2.04644 0.00000 -0.00001 -0.00005 -0.00006 2.04638 A12 2.00858 0.00003 0.00002 0.00020 0.00022 2.00880 A13 1.96599 -0.00002 -0.00008 -0.00007 -0.00016 1.96583 A14 1.93056 0.00003 0.00001 0.00028 0.00028 1.93084 A15 1.93150 -0.00004 -0.00016 -0.00009 -0.00024 1.93126 A16 1.88254 0.00000 0.00010 -0.00001 0.00010 1.88263 A17 1.88324 0.00001 0.00005 -0.00017 -0.00012 1.88311 A18 1.86629 0.00001 0.00010 0.00006 0.00016 1.86645 D1 2.13502 -0.00001 -0.00008 -0.00305 -0.00313 2.13189 D2 -1.00782 -0.00002 -0.00009 -0.00344 -0.00352 -1.01135 D3 -2.08269 -0.00002 -0.00009 -0.00320 -0.00328 -2.08597 D4 1.05765 -0.00003 -0.00010 -0.00358 -0.00368 1.05398 D5 0.02678 -0.00003 -0.00019 -0.00333 -0.00352 0.02326 D6 -3.11606 -0.00004 -0.00020 -0.00371 -0.00391 -3.11997 D7 0.00024 -0.00001 0.00006 -0.00104 -0.00098 -0.00074 D8 3.14094 -0.00001 -0.00021 -0.00002 -0.00022 3.14072 D9 -3.14008 0.00000 0.00007 -0.00065 -0.00058 -3.14066 D10 0.00061 0.00000 -0.00019 0.00037 0.00018 0.00079 D11 -0.00495 -0.00001 0.00099 0.00216 0.00316 -0.00179 D12 2.10331 0.00001 0.00107 0.00230 0.00337 2.10669 D13 -2.11479 0.00002 0.00111 0.00249 0.00360 -2.11119 D14 3.13752 -0.00001 0.00125 0.00116 0.00241 3.13993 D15 -1.03740 0.00000 0.00133 0.00130 0.00263 -1.03477 D16 1.02769 0.00001 0.00136 0.00149 0.00285 1.03054 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005758 0.001800 NO RMS Displacement 0.002209 0.001200 NO Predicted change in Energy=-3.265575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039169 -0.134571 -0.015900 2 6 0 0.017045 0.046089 1.472531 3 6 0 1.110308 0.123592 2.248849 4 6 0 2.546148 0.047853 1.820152 5 1 0 2.656219 -0.087782 0.742988 6 1 0 3.081288 0.961764 2.100246 7 1 0 3.054595 -0.785026 2.317977 8 1 0 0.953914 0.257414 3.318871 9 1 0 -0.951519 0.123099 1.965746 10 1 0 -0.612237 -1.031633 -0.274230 11 1 0 -0.544351 0.714309 -0.489602 12 1 0 0.950847 -0.228527 -0.465131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500408 0.000000 3 C 2.552848 1.343094 0.000000 4 C 3.176197 2.552882 1.500384 0.000000 5 H 2.800574 2.741422 2.168441 1.091235 0.000000 6 H 3.926483 3.259152 2.146946 1.095473 1.767591 7 H 3.929561 3.260712 2.147235 1.095461 1.767892 8 H 3.501508 2.081190 1.089639 2.196652 3.106794 9 H 2.196747 1.089636 2.081172 3.501504 3.815151 10 H 1.095382 2.146778 3.266134 3.940446 3.550829 11 H 1.095537 2.147475 3.253607 3.915394 3.522254 12 H 1.091223 2.168395 2.741369 2.800694 2.094672 6 7 8 9 10 6 H 0.000000 7 H 1.760510 0.000000 8 H 2.550858 2.549771 0.000000 9 H 4.121283 4.122827 2.340867 0.000000 10 H 4.822229 4.497333 4.126117 2.542836 0.000000 11 H 4.462488 4.804469 4.118011 2.558134 1.760485 12 H 3.540724 3.532865 3.815078 3.106735 1.767669 11 12 11 H 0.000000 12 H 1.767811 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588098 -0.522931 -0.000005 2 6 0 0.671560 0.665001 -0.000370 3 6 0 -0.671533 0.664966 -0.000010 4 6 0 -1.588099 -0.522915 -0.000032 5 1 0 -1.047236 -1.470679 -0.002195 6 1 0 -2.238095 -0.508887 0.881654 7 1 0 -2.241890 -0.506460 -0.878850 8 1 0 -1.170459 1.633670 0.000473 9 1 0 1.170409 1.633741 0.000617 10 1 0 2.255417 -0.495553 -0.868219 11 1 0 2.224367 -0.520088 0.891821 12 1 0 1.047335 -1.470467 -0.022800 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2885707 5.0702519 4.0607470 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3462514558 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000006 -0.000025 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=5181857. 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) = -156.106774683 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105642146D-01 E2= -0.6053402777D-01 alpha-beta T2 = 0.1377182972D+00 E2= -0.3956291970D+00 beta-beta T2 = 0.2105642146D-01 E2= -0.6053402777D-01 ANorm= 0.1086200322D+01 E2 = -0.5166972525D+00 EUMP2 = -0.15662347193520D+03 IDoAtm=111111111111 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=5162432. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-06 Max=9.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.76D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.53D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-09 Max=6.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-09 Max=1.36D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.69D-10 Max=7.32D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.58D-11 Max=7.11D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004248 -0.000001847 0.000007111 2 6 0.000010265 0.000006809 -0.000008149 3 6 -0.000002103 -0.000037274 0.000005312 4 6 0.000009220 0.000005279 -0.000009409 5 1 -0.000003662 0.000000515 0.000005007 6 1 0.000003424 -0.000004245 0.000002411 7 1 -0.000005483 0.000004276 0.000000896 8 1 -0.000004662 0.000001354 0.000001759 9 1 -0.000002574 0.000033128 -0.000004491 10 1 0.000016366 -0.000015821 -0.000001380 11 1 -0.000018539 -0.000011064 0.000007053 12 1 0.000001997 0.000018889 -0.000006120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037274 RMS 0.000011331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021570 RMS 0.000008513 Search for a local minimum. Step number 10 out of a maximum of 55 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 5 6 7 8 9 10 DE= -5.66D-07 DEPred=-3.27D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.15D-02 DXMaxT set to 9.58D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00188 0.01652 0.01856 0.02911 Eigenvalues --- 0.06996 0.07227 0.07363 0.07472 0.15191 Eigenvalues --- 0.15973 0.16000 0.16007 0.16053 0.16186 Eigenvalues --- 0.16231 0.16723 0.22095 0.28719 0.31467 Eigenvalues --- 0.31872 0.32243 0.32997 0.34041 0.34463 Eigenvalues --- 0.34805 0.34876 0.35022 0.40112 0.59399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.33033255D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.16176 -2.16927 -0.01158 0.01908 Iteration 1 RMS(Cart)= 0.00622884 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83536 -0.00001 -0.00004 -0.00002 -0.00006 2.83530 R2 2.06997 0.00000 -0.00008 0.00010 0.00002 2.06999 R3 2.07026 0.00000 0.00012 -0.00010 0.00002 2.07028 R4 2.06211 0.00000 -0.00008 0.00004 -0.00004 2.06207 R5 2.53808 0.00000 0.00009 -0.00003 0.00006 2.53814 R6 2.05911 0.00000 0.00000 0.00002 0.00001 2.05913 R7 2.83532 0.00000 -0.00024 0.00017 -0.00007 2.83525 R8 2.05912 0.00000 -0.00009 0.00004 -0.00005 2.05907 R9 2.06214 -0.00001 0.00007 0.00001 0.00008 2.06222 R10 2.07014 0.00000 -0.00024 0.00020 -0.00004 2.07011 R11 2.07012 -0.00001 0.00025 -0.00009 0.00017 2.07029 A1 1.93068 0.00000 0.00054 -0.00009 0.00044 1.93112 A2 1.93149 -0.00001 -0.00069 0.00010 -0.00059 1.93089 A3 1.96575 0.00001 0.00011 0.00000 0.00011 1.96587 A4 1.86643 0.00000 -0.00017 0.00006 -0.00011 1.86632 A5 1.88288 0.00000 0.00026 -0.00009 0.00016 1.88305 A6 1.88291 0.00000 -0.00004 0.00002 -0.00003 1.88288 A7 2.22791 0.00001 0.00009 0.00007 0.00016 2.22808 A8 2.00891 -0.00001 0.00001 -0.00010 -0.00009 2.00883 A9 2.04636 0.00000 -0.00010 0.00003 -0.00008 2.04628 A10 2.22800 0.00000 -0.00040 0.00012 -0.00028 2.22772 A11 2.04638 -0.00001 -0.00011 -0.00005 -0.00016 2.04622 A12 2.00880 0.00000 0.00051 -0.00007 0.00044 2.00924 A13 1.96583 0.00000 -0.00032 0.00005 -0.00027 1.96557 A14 1.93084 0.00001 0.00063 -0.00007 0.00056 1.93140 A15 1.93126 -0.00001 -0.00041 0.00003 -0.00038 1.93088 A16 1.88263 0.00000 0.00014 0.00005 0.00019 1.88282 A17 1.88311 0.00000 -0.00032 0.00007 -0.00024 1.88287 A18 1.86645 0.00000 0.00030 -0.00014 0.00016 1.86661 D1 2.13189 -0.00002 -0.00680 -0.00518 -0.01198 2.11991 D2 -1.01135 -0.00002 -0.00759 -0.00455 -0.01214 -1.02349 D3 -2.08597 -0.00002 -0.00712 -0.00509 -0.01221 -2.09818 D4 1.05398 -0.00002 -0.00790 -0.00447 -0.01237 1.04161 D5 0.02326 -0.00002 -0.00759 -0.00499 -0.01258 0.01068 D6 -3.11997 -0.00002 -0.00837 -0.00437 -0.01274 -3.13271 D7 -0.00074 0.00000 -0.00220 0.00092 -0.00128 -0.00202 D8 3.14072 0.00000 -0.00031 0.00014 -0.00017 3.14055 D9 -3.14066 0.00000 -0.00140 0.00028 -0.00112 3.14141 D10 0.00079 0.00000 0.00049 -0.00050 0.00000 0.00079 D11 -0.00179 0.00000 0.00520 -0.00124 0.00396 0.00217 D12 2.10669 0.00000 0.00560 -0.00119 0.00442 2.11110 D13 -2.11119 0.00000 0.00612 -0.00138 0.00473 -2.10645 D14 3.13993 0.00000 0.00334 -0.00047 0.00287 -3.14038 D15 -1.03477 0.00000 0.00375 -0.00042 0.00333 -1.03144 D16 1.03054 0.00000 0.00426 -0.00062 0.00364 1.03418 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.021200 0.001800 NO RMS Displacement 0.006229 0.001200 NO Predicted change in Energy=-7.601496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039000 -0.134393 -0.015901 2 6 0 0.017230 0.048013 1.472283 3 6 0 1.110383 0.125411 2.248822 4 6 0 2.546082 0.046215 1.820404 5 1 0 2.655768 -0.088083 0.742990 6 1 0 3.084382 0.957719 2.102204 7 1 0 3.051483 -0.789525 2.316727 8 1 0 0.953662 0.260844 3.318566 9 1 0 -0.951358 0.126723 1.965197 10 1 0 -0.602533 -1.037767 -0.273257 11 1 0 -0.554336 0.708733 -0.488968 12 1 0 0.951325 -0.217308 -0.466570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500376 0.000000 3 C 2.552950 1.343126 0.000000 4 C 3.176048 2.552701 1.500348 0.000000 5 H 2.799970 2.740853 2.168254 1.091278 0.000000 6 H 3.928688 3.260642 2.147302 1.095453 1.767732 7 H 3.927014 3.259026 2.146995 1.095549 1.767840 8 H 3.501466 2.081096 1.089612 2.196897 3.106848 9 H 2.196663 1.089643 2.081159 3.501362 3.814616 10 H 1.095394 2.147076 3.263120 3.933473 3.542765 11 H 1.095547 2.147031 3.256846 3.922336 3.529504 12 H 1.091202 2.168429 2.741553 2.800526 2.094006 6 7 8 9 10 6 H 0.000000 7 H 1.760671 0.000000 8 H 2.550517 2.551041 0.000000 9 H 4.122684 4.121386 2.340662 0.000000 10 H 4.818519 4.485697 4.124237 2.547232 0.000000 11 H 4.473973 4.808184 4.119705 2.553289 1.760431 12 H 3.539664 3.533389 3.815218 3.106776 1.767767 11 12 11 H 0.000000 12 H 1.767787 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588052 -0.522901 0.000067 2 6 0 0.671460 0.664948 -0.000561 3 6 0 -0.671666 0.665049 0.000396 4 6 0 -1.587996 -0.522969 -0.000069 5 1 0 -1.046684 -1.470528 0.000839 6 1 0 -2.240935 -0.507836 0.879397 7 1 0 -2.238756 -0.508186 -0.881273 8 1 0 -1.170325 1.633859 0.000719 9 1 0 1.170337 1.633681 -0.000182 10 1 0 2.246933 -0.502767 -0.874780 11 1 0 2.233031 -0.512341 0.885570 12 1 0 1.047297 -1.470644 -0.009283 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2878725 5.0706384 4.0609634 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3475048631 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000698 -0.000154 -0.000027 Ang= 0.08 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5181842. 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) = -156.106772208 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105679773D-01 E2= -0.6053469351D-01 alpha-beta T2 = 0.1377201473D+00 E2= -0.3956313203D+00 beta-beta T2 = 0.2105679773D-01 E2= -0.6053469351D-01 ANorm= 0.1086201520D+01 E2 = -0.5167007073D+00 EUMP2 = -0.15662347291488D+03 IDoAtm=111111111111 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=5162432. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.94D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-06 Max=9.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.76D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.54D-08 Max=7.25D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-09 Max=6.40D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.44D-10 Max=7.72D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-10 Max=2.01D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-11 Max=7.49D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035850 0.000057957 -0.000006932 2 6 0.000013597 0.000058287 0.000031262 3 6 -0.000060447 -0.000044872 -0.000058076 4 6 0.000035614 -0.000073334 -0.000015200 5 1 0.000009989 0.000011048 0.000037153 6 1 -0.000013758 -0.000001379 0.000013541 7 1 0.000000970 0.000058172 -0.000016691 8 1 0.000025531 -0.000003410 0.000020759 9 1 -0.000003095 0.000007483 -0.000004257 10 1 0.000009191 -0.000033513 0.000005069 11 1 0.000010460 -0.000031342 0.000002658 12 1 0.000007801 -0.000005097 -0.000009287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073334 RMS 0.000030954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059382 RMS 0.000022223 Search for a local minimum. Step number 11 out of a maximum of 55 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 5 6 7 8 9 10 11 DE= -9.80D-07 DEPred=-7.60D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.18D-02 DXMaxT set to 9.58D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00122 0.01714 0.01884 0.02979 Eigenvalues --- 0.07002 0.07214 0.07364 0.07665 0.15227 Eigenvalues --- 0.15994 0.16001 0.16002 0.16120 0.16192 Eigenvalues --- 0.16364 0.17043 0.22366 0.29053 0.31508 Eigenvalues --- 0.32176 0.32337 0.33206 0.34088 0.34573 Eigenvalues --- 0.34789 0.34869 0.35232 0.40407 0.59374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.03434427D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41209 -4.08576 2.64383 0.02800 0.00184 Iteration 1 RMS(Cart)= 0.00399915 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83530 0.00001 -0.00003 0.00005 0.00002 2.83532 R2 2.06999 0.00002 0.00013 -0.00001 0.00012 2.07011 R3 2.07028 -0.00003 -0.00012 -0.00002 -0.00014 2.07014 R4 2.06207 0.00001 0.00005 0.00000 0.00004 2.06211 R5 2.53814 -0.00002 -0.00001 -0.00003 -0.00005 2.53809 R6 2.05913 0.00000 0.00002 -0.00001 0.00001 2.05913 R7 2.83525 0.00003 0.00026 -0.00023 0.00003 2.83528 R8 2.05907 0.00002 0.00005 -0.00002 0.00004 2.05910 R9 2.06222 -0.00004 -0.00006 -0.00003 -0.00009 2.06213 R10 2.07011 0.00000 0.00011 -0.00013 -0.00002 2.07009 R11 2.07029 -0.00005 -0.00019 0.00006 -0.00013 2.07015 A1 1.93112 -0.00002 -0.00007 0.00007 0.00000 1.93112 A2 1.93089 0.00002 0.00005 -0.00001 0.00005 1.93094 A3 1.96587 0.00000 0.00004 -0.00005 -0.00001 1.96586 A4 1.86632 0.00001 0.00007 0.00001 0.00008 1.86640 A5 1.88305 -0.00001 -0.00016 0.00004 -0.00012 1.88293 A6 1.88288 -0.00001 0.00006 -0.00005 0.00001 1.88289 A7 2.22808 0.00001 0.00010 -0.00008 0.00001 2.22809 A8 2.00883 -0.00001 -0.00013 0.00009 -0.00004 2.00879 A9 2.04628 0.00000 0.00003 -0.00001 0.00003 2.04631 A10 2.22772 0.00006 0.00011 0.00005 0.00016 2.22788 A11 2.04622 0.00000 -0.00008 0.00016 0.00009 2.04631 A12 2.00924 -0.00006 -0.00003 -0.00022 -0.00025 2.00900 A13 1.96557 0.00002 0.00009 0.00004 0.00012 1.96569 A14 1.93140 -0.00004 0.00001 -0.00026 -0.00025 1.93115 A15 1.93088 0.00003 0.00011 0.00001 0.00012 1.93100 A16 1.88282 0.00000 0.00001 0.00008 0.00009 1.88291 A17 1.88287 -0.00001 0.00000 0.00004 0.00005 1.88292 A18 1.86661 -0.00001 -0.00023 0.00010 -0.00014 1.86647 D1 2.11991 -0.00003 -0.00844 -0.00127 -0.00970 2.11021 D2 -1.02349 -0.00001 -0.00768 -0.00047 -0.00815 -1.03164 D3 -2.09818 -0.00002 -0.00836 -0.00122 -0.00958 -2.10776 D4 1.04161 0.00000 -0.00760 -0.00042 -0.00803 1.03358 D5 0.01068 0.00000 -0.00822 -0.00133 -0.00954 0.00114 D6 -3.13271 0.00001 -0.00746 -0.00053 -0.00799 -3.14070 D7 -0.00202 0.00002 0.00086 0.00064 0.00150 -0.00052 D8 3.14055 0.00002 0.00033 0.00059 0.00092 3.14147 D9 3.14141 0.00001 0.00009 -0.00018 -0.00009 3.14132 D10 0.00079 0.00000 -0.00044 -0.00022 -0.00066 0.00013 D11 0.00217 0.00001 -0.00179 0.00023 -0.00156 0.00060 D12 2.11110 0.00000 -0.00172 0.00017 -0.00155 2.10956 D13 -2.10645 -0.00002 -0.00194 0.00014 -0.00180 -2.10825 D14 -3.14038 0.00001 -0.00127 0.00027 -0.00100 -3.14138 D15 -1.03144 0.00001 -0.00120 0.00022 -0.00098 -1.03243 D16 1.03418 -0.00002 -0.00142 0.00018 -0.00123 1.03295 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014870 0.001800 NO RMS Displacement 0.003999 0.001200 NO Predicted change in Energy=-1.092775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039121 -0.133578 -0.016044 2 6 0 0.017245 0.049866 1.472018 3 6 0 1.110397 0.125519 2.248687 4 6 0 2.546121 0.044693 1.820598 5 1 0 2.656012 -0.090834 0.743408 6 1 0 3.084887 0.956141 2.101649 7 1 0 3.050896 -0.790704 2.317979 8 1 0 0.953846 0.261239 3.318438 9 1 0 -0.951310 0.129518 1.964854 10 1 0 -0.596177 -1.041298 -0.272472 11 1 0 -0.561069 0.705459 -0.488959 12 1 0 0.951362 -0.209439 -0.467660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500385 0.000000 3 C 2.552945 1.343101 0.000000 4 C 3.176242 2.552793 1.500365 0.000000 5 H 2.800417 2.741124 2.168317 1.091230 0.000000 6 H 3.928300 3.260091 2.147129 1.095443 1.767741 7 H 3.927809 3.259639 2.147044 1.095478 1.767774 8 H 3.501519 2.081146 1.089631 2.196761 3.106784 9 H 2.196649 1.089647 2.081156 3.501432 3.814873 10 H 1.095455 2.147131 3.260383 3.928659 3.537249 11 H 1.095473 2.147017 3.259576 3.927506 3.535876 12 H 1.091224 2.168447 2.741538 2.800708 2.094418 6 7 8 9 10 6 H 0.000000 7 H 1.760517 0.000000 8 H 2.550451 2.550514 0.000000 9 H 4.122244 4.121790 2.340760 0.000000 10 H 4.814192 4.480444 4.122355 2.550011 0.000000 11 H 4.479630 4.812868 4.121719 2.550529 1.760471 12 H 3.537210 3.536339 3.815244 3.106795 1.767757 11 12 11 H 0.000000 12 H 1.767750 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588147 -0.522878 0.000016 2 6 0 0.671485 0.664930 -0.000109 3 6 0 -0.671615 0.664978 0.000136 4 6 0 -1.588095 -0.522945 -0.000027 5 1 0 -1.047033 -1.470592 0.000220 6 1 0 -2.240297 -0.507749 0.879972 7 1 0 -2.239655 -0.507820 -0.880545 8 1 0 -1.170409 1.633741 0.000109 9 1 0 1.170351 1.633673 -0.000192 10 1 0 2.240789 -0.507180 -0.879663 11 1 0 2.239333 -0.507895 0.880808 12 1 0 1.047385 -1.470688 -0.000799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2893573 5.0701440 4.0607250 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3466146954 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000193 0.000008 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=5181842. 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) = -156.106776044 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105643994D-01 E2= -0.6053419536D-01 alpha-beta T2 = 0.1377177701D+00 E2= -0.3956288669D+00 beta-beta T2 = 0.2105643994D-01 E2= -0.6053419536D-01 ANorm= 0.1086200097D+01 E2 = -0.5166972576D+00 EUMP2 = -0.15662347330152D+03 IDoAtm=111111111111 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=5162432. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-06 Max=9.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-07 Max=2.27D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.53D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.89D-09 Max=6.44D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.43D-10 Max=7.87D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.64D-11 Max=7.22D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004171 0.000014853 -0.000004293 2 6 -0.000008488 0.000005462 0.000015674 3 6 -0.000022266 -0.000020673 -0.000023199 4 6 0.000005990 -0.000015663 -0.000001015 5 1 0.000008764 0.000000585 0.000004641 6 1 0.000003888 0.000008416 0.000005637 7 1 0.000001901 0.000010959 -0.000004400 8 1 0.000008192 0.000002953 0.000006563 9 1 0.000000940 0.000004625 -0.000001342 10 1 0.000002290 -0.000004700 0.000005724 11 1 0.000002319 -0.000005318 -0.000003808 12 1 0.000000641 -0.000001498 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023199 RMS 0.000009069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027029 RMS 0.000007869 Search for a local minimum. Step number 12 out of a maximum of 55 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 5 6 7 8 9 10 11 12 DE= -3.87D-07 DEPred=-1.09D-07 R= 3.54D+00 Trust test= 3.54D+00 RLast= 2.21D-02 DXMaxT set to 9.58D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00102 0.01610 0.01898 0.02846 Eigenvalues --- 0.06956 0.07068 0.07306 0.07365 0.15200 Eigenvalues --- 0.15862 0.16001 0.16005 0.16015 0.16191 Eigenvalues --- 0.16240 0.16461 0.22031 0.28847 0.31490 Eigenvalues --- 0.32216 0.32314 0.33088 0.34074 0.34558 Eigenvalues --- 0.34647 0.34864 0.34960 0.38248 0.59412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.34710427D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09791 0.06309 -0.65287 0.47935 0.01253 Iteration 1 RMS(Cart)= 0.00049919 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83532 0.00000 0.00000 0.00000 0.00001 2.83532 R2 2.07011 0.00000 0.00003 -0.00002 0.00001 2.07012 R3 2.07014 0.00000 -0.00004 0.00002 -0.00002 2.07012 R4 2.06211 0.00000 0.00002 -0.00001 0.00001 2.06212 R5 2.53809 0.00000 -0.00001 0.00000 -0.00002 2.53808 R6 2.05913 0.00000 0.00000 -0.00001 0.00000 2.05913 R7 2.83528 0.00002 0.00005 0.00000 0.00005 2.83533 R8 2.05910 0.00001 0.00002 0.00000 0.00002 2.05912 R9 2.06213 0.00000 -0.00003 0.00003 -0.00001 2.06212 R10 2.07009 0.00001 0.00002 0.00001 0.00003 2.07012 R11 2.07015 -0.00001 -0.00007 0.00004 -0.00003 2.07012 A1 1.93112 -0.00001 -0.00007 -0.00001 -0.00008 1.93104 A2 1.93094 0.00001 0.00008 0.00002 0.00010 1.93104 A3 1.96586 0.00000 0.00000 -0.00003 -0.00002 1.96583 A4 1.86640 0.00000 0.00003 0.00000 0.00003 1.86643 A5 1.88293 0.00000 -0.00006 0.00003 -0.00003 1.88290 A6 1.88289 0.00000 0.00002 -0.00001 0.00001 1.88290 A7 2.22809 0.00000 0.00002 -0.00006 -0.00004 2.22805 A8 2.00879 0.00000 -0.00003 0.00005 0.00002 2.00881 A9 2.04631 0.00000 0.00001 0.00002 0.00002 2.04633 A10 2.22788 0.00003 0.00008 0.00003 0.00012 2.22799 A11 2.04631 0.00000 0.00001 0.00001 0.00002 2.04633 A12 2.00900 -0.00002 -0.00009 -0.00004 -0.00013 2.00886 A13 1.96569 0.00001 0.00006 0.00004 0.00010 1.96579 A14 1.93115 -0.00001 -0.00009 -0.00001 -0.00009 1.93106 A15 1.93100 0.00001 0.00007 -0.00002 0.00005 1.93105 A16 1.88291 0.00000 -0.00001 0.00000 0.00000 1.88290 A17 1.88292 -0.00001 0.00004 -0.00004 -0.00001 1.88291 A18 1.86647 0.00000 -0.00008 0.00002 -0.00005 1.86642 D1 2.11021 0.00000 -0.00129 -0.00003 -0.00132 2.10889 D2 -1.03164 0.00000 -0.00100 -0.00009 -0.00109 -1.03273 D3 -2.10776 0.00000 -0.00124 -0.00003 -0.00127 -2.10903 D4 1.03358 0.00000 -0.00096 -0.00008 -0.00104 1.03254 D5 0.00114 0.00000 -0.00117 -0.00004 -0.00121 -0.00007 D6 -3.14070 0.00000 -0.00088 -0.00010 -0.00098 3.14150 D7 -0.00052 0.00001 0.00045 0.00006 0.00051 -0.00002 D8 3.14147 0.00000 0.00015 -0.00005 0.00010 3.14157 D9 3.14132 0.00001 0.00015 0.00012 0.00027 -3.14159 D10 0.00013 0.00000 -0.00014 0.00001 -0.00013 0.00000 D11 0.00060 0.00000 -0.00055 -0.00011 -0.00066 -0.00006 D12 2.10956 0.00000 -0.00057 -0.00009 -0.00066 2.10890 D13 -2.10825 -0.00001 -0.00068 -0.00007 -0.00076 -2.10901 D14 -3.14138 0.00000 -0.00026 0.00000 -0.00026 3.14154 D15 -1.03243 0.00000 -0.00029 0.00002 -0.00026 -1.03269 D16 1.03295 0.00000 -0.00040 0.00004 -0.00036 1.03259 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.421642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5004 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.645 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.6347 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6352 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.9366 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.8837 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.8818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.6603 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.095 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2447 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.6481 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2449 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.107 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6256 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.647 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.6381 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8827 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.8831 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.9411 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 120.9059 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -59.1084 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.7658 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.2199 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.0652 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 180.0509 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.03 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9929 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -180.0154 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0075 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0346 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 120.8688 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -120.7938 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0121 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -59.1537 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 59.1837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039121 -0.133578 -0.016044 2 6 0 0.017245 0.049866 1.472018 3 6 0 1.110397 0.125519 2.248687 4 6 0 2.546121 0.044693 1.820598 5 1 0 2.656012 -0.090834 0.743408 6 1 0 3.084887 0.956141 2.101649 7 1 0 3.050896 -0.790704 2.317979 8 1 0 0.953846 0.261239 3.318438 9 1 0 -0.951310 0.129518 1.964854 10 1 0 -0.596177 -1.041298 -0.272472 11 1 0 -0.561069 0.705459 -0.488959 12 1 0 0.951362 -0.209439 -0.467660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500385 0.000000 3 C 2.552945 1.343101 0.000000 4 C 3.176242 2.552793 1.500365 0.000000 5 H 2.800417 2.741124 2.168317 1.091230 0.000000 6 H 3.928300 3.260091 2.147129 1.095443 1.767741 7 H 3.927809 3.259639 2.147044 1.095478 1.767774 8 H 3.501519 2.081146 1.089631 2.196761 3.106784 9 H 2.196649 1.089647 2.081156 3.501432 3.814873 10 H 1.095455 2.147131 3.260383 3.928659 3.537249 11 H 1.095473 2.147017 3.259576 3.927506 3.535876 12 H 1.091224 2.168447 2.741538 2.800708 2.094418 6 7 8 9 10 6 H 0.000000 7 H 1.760517 0.000000 8 H 2.550451 2.550514 0.000000 9 H 4.122244 4.121790 2.340760 0.000000 10 H 4.814192 4.480444 4.122355 2.550011 0.000000 11 H 4.479630 4.812868 4.121719 2.550529 1.760471 12 H 3.537210 3.536339 3.815244 3.106795 1.767757 11 12 11 H 0.000000 12 H 1.767750 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588147 -0.522878 0.000016 2 6 0 0.671485 0.664930 -0.000109 3 6 0 -0.671615 0.664978 0.000136 4 6 0 -1.588095 -0.522945 -0.000027 5 1 0 -1.047033 -1.470592 0.000220 6 1 0 -2.240297 -0.507749 0.879972 7 1 0 -2.239655 -0.507820 -0.880545 8 1 0 -1.170409 1.633741 0.000109 9 1 0 1.170351 1.633673 -0.000192 10 1 0 2.240789 -0.507180 -0.879663 11 1 0 2.239333 -0.507895 0.880808 12 1 0 1.047385 -1.470688 -0.000799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2893573 5.0701440 4.0607250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22478 -11.22321 -11.21801 -11.21800 -1.07136 Alpha occ. eigenvalues -- -0.97602 -0.88928 -0.71763 -0.64777 -0.57013 Alpha occ. eigenvalues -- -0.56624 -0.55137 -0.53335 -0.50887 -0.46958 Alpha occ. eigenvalues -- -0.33637 Alpha virt. eigenvalues -- 0.19495 0.24333 0.26538 0.28784 0.31640 Alpha virt. eigenvalues -- 0.32469 0.34180 0.34507 0.38331 0.39804 Alpha virt. eigenvalues -- 0.48568 0.64845 0.69503 0.70837 0.72969 Alpha virt. eigenvalues -- 0.83880 0.84661 0.85258 0.86576 0.90124 Alpha virt. eigenvalues -- 0.93929 0.97276 1.02694 1.08248 1.13607 Alpha virt. eigenvalues -- 1.15457 1.16858 1.17179 1.19440 1.20113 Alpha virt. eigenvalues -- 1.23605 1.27642 1.37519 1.48398 1.50241 Alpha virt. eigenvalues -- 1.63501 1.73855 1.81543 1.84741 2.05049 Alpha virt. eigenvalues -- 2.09058 2.16972 2.26552 2.32392 2.36111 Alpha virt. eigenvalues -- 2.39006 2.43153 2.61561 2.62603 2.66323 Alpha virt. eigenvalues -- 2.75222 2.84172 2.84621 2.85371 3.17778 Alpha virt. eigenvalues -- 3.35749 4.52293 4.64204 4.72638 4.91551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091283 0.339692 -0.044403 -0.009549 -0.000669 0.000271 2 C 0.339692 4.948821 0.688443 -0.044418 0.000463 -0.000525 3 C -0.044403 0.688443 4.948814 0.339699 -0.041460 -0.040072 4 C -0.009549 -0.044418 0.339699 5.091263 0.394483 0.390512 5 H -0.000669 0.000463 -0.041460 0.394483 0.524263 -0.025819 6 H 0.000271 -0.000525 -0.040072 0.390512 -0.025819 0.540855 7 H 0.000272 -0.000536 -0.040086 0.390514 -0.025814 -0.033249 8 H 0.003319 -0.037345 0.393426 -0.042985 0.003066 -0.000851 9 H -0.043000 0.393425 -0.037347 0.003320 0.000048 -0.000107 10 H 0.390517 -0.040071 -0.000521 0.000271 -0.000061 -0.000020 11 H 0.390515 -0.040092 -0.000539 0.000272 -0.000061 0.000041 12 H 0.394472 -0.041444 0.000466 -0.000670 0.001723 -0.000061 7 8 9 10 11 12 1 C 0.000272 0.003319 -0.043000 0.390517 0.390515 0.394472 2 C -0.000536 -0.037345 0.393425 -0.040071 -0.040092 -0.041444 3 C -0.040086 0.393426 -0.037347 -0.000521 -0.000539 0.000466 4 C 0.390514 -0.042985 0.003320 0.000271 0.000272 -0.000670 5 H -0.025814 0.003066 0.000048 -0.000061 -0.000061 0.001723 6 H -0.033249 -0.000851 -0.000107 -0.000020 0.000041 -0.000061 7 H 0.540869 -0.000847 -0.000107 0.000041 -0.000020 -0.000061 8 H -0.000847 0.515680 -0.004543 -0.000107 -0.000107 0.000048 9 H -0.000107 -0.004543 0.515720 -0.000855 -0.000845 0.003067 10 H 0.000041 -0.000107 -0.000855 0.540853 -0.033254 -0.025815 11 H -0.000020 -0.000107 -0.000845 -0.033254 0.540871 -0.025816 12 H -0.000061 0.000048 0.003067 -0.025815 -0.025816 0.524247 Mulliken charges: 1 1 C -0.512720 2 C -0.166413 3 C -0.166418 4 C -0.512712 5 H 0.169839 6 H 0.169024 7 H 0.169024 8 H 0.171247 9 H 0.171225 10 H 0.169022 11 H 0.169035 12 H 0.169846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004817 2 C 0.004812 3 C 0.004830 4 C -0.004825 Electronic spatial extent (au): = 355.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1434 Z= 0.0000 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3303 YY= -26.1042 ZZ= -28.2288 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2241 YY= 0.4502 ZZ= -1.6744 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 1.3468 ZZZ= 0.0008 XYY= 0.0000 XXY= 1.6552 XXZ= -0.0007 XZZ= -0.0001 YZZ= -1.2851 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0989 YYYY= -114.8541 ZZZZ= -43.1114 XXXY= 0.0000 XXXZ= -0.0096 YYYX= -0.0025 YYYZ= 0.0004 ZZZX= 0.0046 ZZZY= -0.0010 XXYY= -75.0469 XXZZ= -57.6390 YYZZ= -29.5266 XXYZ= -0.0014 YYXZ= -0.0008 ZZXY= 0.0006 N-N= 1.173466146954D+02 E-N=-5.973257481953D+02 KE= 1.558628750498D+02 B after Tr= -0.007419 0.099605 0.017420 Rot= 0.999677 -0.025416 0.000236 0.000111 Ang= -2.91 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,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50038546 B2=1.34310062 B3=1.50036523 B4=1.0912297 B5=1.09544329 B6=1.09547787 B7=1.08963141 B8=1.08964678 B9=1.09545506 B10=1.0954734 B11=1.0912236 A1=127.6603285 A2=127.64805664 A3=112.62556507 A4=110.64695379 A5=110.63811543 A6=117.24489877 A7=115.09495163 A8=110.64496394 A9=110.63472529 A10=112.63524508 D1=-0.02999859 D2=0.03460223 D3=120.86878352 D4=-120.79382644 D5=179.99287355 D6=179.98568667 D7=120.90587795 D8=-120.76576334 D9=0.06518811 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C4H8\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\cis-2-butene (C4H8)\\ 0,1\C,-0.0397508297,-0.2010996519,-0.0166143897\C,0.016615427,-0.01765 55564,1.47144732\C,1.1097676275,0.0579971847,2.24811597\C,2.5454916581 ,-0.0228288116,1.820027792\H,2.6553823841,-0.1583552419,0.7428375256\H ,3.0842570875,0.8886196162,2.1010786235\H,3.0502663492,-0.8582251452,2 .3174081623\H,0.9532162476,0.1937171012,3.3178675211\H,-0.9519390958,0 .0619960118,1.9642838755\H,-0.5968068798,-1.1088193084,-0.2730425081\H ,-0.5616987493,0.637937676,-0.4895295025\H,0.9507322135,-0.2769608637, -0.4682307756\\Version=EM64L-G09RevD.01\State=1-A\HF=-156.106776\MP2=- 156.6234733\RMSD=5.732e-09\RMSF=9.069e-06\Dipole=0.0362737,-0.0069707, -0.0504958\PG=C01 [X(C4H8)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 1 minutes 13.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:21:30 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" ------------------- cis-2-butene (C4H8) ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0391213314,-0.1335780943,-0.016043771 C,0,0.0172449253,0.0498660012,1.4720179388 C,0,1.1103971258,0.1255187423,2.2486865888 C,0,2.5461211564,0.044692746,1.8205984107 H,0,2.6560118824,-0.0908336843,0.7434081443 H,0,3.0848865858,0.9561411738,2.1016492423 H,0,3.0508958475,-0.7907035876,2.317978781 H,0,0.9538457459,0.2612386588,3.3184381399 H,0,-0.9513095975,0.1295175694,1.9648544943 H,0,-0.5961773815,-1.0412977508,-0.2724718893 H,0,-0.561069251,0.7054592336,-0.4889588837 H,0,0.9513617118,-0.2094393061,-0.4676601568 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3431 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5004 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0954 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.645 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.6347 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 112.6352 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 106.9366 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.8837 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.8818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.6603 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 115.095 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.2447 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.6481 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.2449 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 115.107 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6256 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.647 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 110.6381 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.8827 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.8831 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 106.9411 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 120.9059 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) -59.1084 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -120.7658 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 59.2199 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 0.0652 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -179.9491 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.03 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 179.9929 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 179.9846 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0075 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0346 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 120.8688 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) -120.7938 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -179.9879 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -59.1537 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 59.1837 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039121 -0.133578 -0.016044 2 6 0 0.017245 0.049866 1.472018 3 6 0 1.110397 0.125519 2.248687 4 6 0 2.546121 0.044693 1.820598 5 1 0 2.656012 -0.090834 0.743408 6 1 0 3.084887 0.956141 2.101649 7 1 0 3.050896 -0.790704 2.317979 8 1 0 0.953846 0.261239 3.318438 9 1 0 -0.951310 0.129518 1.964854 10 1 0 -0.596177 -1.041298 -0.272472 11 1 0 -0.561069 0.705459 -0.488959 12 1 0 0.951362 -0.209439 -0.467660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500385 0.000000 3 C 2.552945 1.343101 0.000000 4 C 3.176242 2.552793 1.500365 0.000000 5 H 2.800417 2.741124 2.168317 1.091230 0.000000 6 H 3.928300 3.260091 2.147129 1.095443 1.767741 7 H 3.927809 3.259639 2.147044 1.095478 1.767774 8 H 3.501519 2.081146 1.089631 2.196761 3.106784 9 H 2.196649 1.089647 2.081156 3.501432 3.814873 10 H 1.095455 2.147131 3.260383 3.928659 3.537249 11 H 1.095473 2.147017 3.259576 3.927506 3.535876 12 H 1.091224 2.168447 2.741538 2.800708 2.094418 6 7 8 9 10 6 H 0.000000 7 H 1.760517 0.000000 8 H 2.550451 2.550514 0.000000 9 H 4.122244 4.121790 2.340760 0.000000 10 H 4.814192 4.480444 4.122355 2.550011 0.000000 11 H 4.479630 4.812868 4.121719 2.550529 1.760471 12 H 3.537210 3.536339 3.815244 3.106795 1.767757 11 12 11 H 0.000000 12 H 1.767750 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588147 -0.522878 0.000016 2 6 0 0.671485 0.664930 -0.000109 3 6 0 -0.671615 0.664978 0.000136 4 6 0 -1.588095 -0.522945 -0.000027 5 1 0 -1.047033 -1.470592 0.000220 6 1 0 -2.240297 -0.507749 0.879972 7 1 0 -2.239655 -0.507820 -0.880545 8 1 0 -1.170409 1.633741 0.000109 9 1 0 1.170351 1.633673 -0.000192 10 1 0 2.240789 -0.507180 -0.879663 11 1 0 2.239333 -0.507895 0.880808 12 1 0 1.047385 -1.470688 -0.000799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2893573 5.0701440 4.0607250 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.3466146954 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/359174/Gau-15975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5181842. 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) = -156.106776044 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -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 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 1134000 words. Estimated scratch disk usage= 10831284 words. Actual scratch disk usage= 10140084 words. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105643995D-01 E2= -0.6053419536D-01 alpha-beta T2 = 0.1377177702D+00 E2= -0.3956288670D+00 beta-beta T2 = 0.2105643995D-01 E2= -0.6053419536D-01 ANorm= 0.1086200097D+01 E2 = -0.5166972577D+00 EUMP2 = -0.15662347330158D+03 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 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=5161097. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.46D-15 2.56D-09 XBig12= 1.62D+01 3.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.46D-15 2.56D-09 XBig12= 4.61D-01 1.65D-01. 36 vectors produced by pass 2 Test12= 2.46D-15 2.56D-09 XBig12= 8.10D-03 2.33D-02. 36 vectors produced by pass 3 Test12= 2.46D-15 2.56D-09 XBig12= 2.50D-05 1.10D-03. 36 vectors produced by pass 4 Test12= 2.46D-15 2.56D-09 XBig12= 1.16D-07 8.01D-05. 36 vectors produced by pass 5 Test12= 2.46D-15 2.56D-09 XBig12= 4.32D-10 5.86D-06. 16 vectors produced by pass 6 Test12= 2.46D-15 2.56D-09 XBig12= 1.28D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.46D-15 2.56D-09 XBig12= 4.47D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 235 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1843200 In DefCFB: NBatch= 1 ICI= 16 ICA= 60 LFMax= 20 Large arrays: LIAPS= 22179840 LIARS= 7660800 words. Semi-Direct transformation. ModeAB= 2 MOrb= 16 LenV= 33284947 LASXX= 2955660 LTotXX= 2955660 LenRXX= 2955660 LTotAB= 3076336 MaxLAS= 3558016 LenRXY= 3558016 NonZer= 5911320 LenScr= 9604608 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 16118284 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 16. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2105643995D-01 E2= -0.6053419536D-01 alpha-beta T2 = 0.1377177702D+00 E2= -0.3956288670D+00 beta-beta T2 = 0.2105643995D-01 E2= -0.6053419536D-01 ANorm= 0.1536118908D+01 E2 = -0.5166972577D+00 EUMP2 = -0.15662347330158D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.95D-03 Max=7.29D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.93D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-06 Max=9.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-07 Max=2.27D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.53D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.89D-09 Max=6.44D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.43D-10 Max=7.87D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.64D-11 Max=7.22D-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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 9384402. DD1Dir will call FoFMem 1 times, MxPair= 272 NAB= 136 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22478 -11.22321 -11.21801 -11.21800 -1.07136 Alpha occ. eigenvalues -- -0.97602 -0.88928 -0.71763 -0.64777 -0.57013 Alpha occ. eigenvalues -- -0.56624 -0.55137 -0.53335 -0.50887 -0.46958 Alpha occ. eigenvalues -- -0.33637 Alpha virt. eigenvalues -- 0.19495 0.24333 0.26538 0.28784 0.31640 Alpha virt. eigenvalues -- 0.32469 0.34180 0.34507 0.38331 0.39804 Alpha virt. eigenvalues -- 0.48568 0.64845 0.69503 0.70837 0.72969 Alpha virt. eigenvalues -- 0.83880 0.84661 0.85258 0.86576 0.90124 Alpha virt. eigenvalues -- 0.93929 0.97276 1.02694 1.08248 1.13607 Alpha virt. eigenvalues -- 1.15457 1.16858 1.17179 1.19440 1.20113 Alpha virt. eigenvalues -- 1.23605 1.27642 1.37519 1.48398 1.50241 Alpha virt. eigenvalues -- 1.63501 1.73855 1.81543 1.84741 2.05049 Alpha virt. eigenvalues -- 2.09058 2.16972 2.26552 2.32392 2.36111 Alpha virt. eigenvalues -- 2.39006 2.43153 2.61561 2.62603 2.66323 Alpha virt. eigenvalues -- 2.75222 2.84172 2.84621 2.85371 3.17778 Alpha virt. eigenvalues -- 3.35749 4.52293 4.64204 4.72638 4.91551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091283 0.339692 -0.044403 -0.009549 -0.000669 0.000271 2 C 0.339692 4.948821 0.688443 -0.044418 0.000463 -0.000525 3 C -0.044403 0.688443 4.948814 0.339699 -0.041460 -0.040072 4 C -0.009549 -0.044418 0.339699 5.091263 0.394483 0.390512 5 H -0.000669 0.000463 -0.041460 0.394483 0.524263 -0.025819 6 H 0.000271 -0.000525 -0.040072 0.390512 -0.025819 0.540855 7 H 0.000272 -0.000536 -0.040086 0.390514 -0.025814 -0.033249 8 H 0.003319 -0.037345 0.393426 -0.042985 0.003066 -0.000851 9 H -0.043000 0.393425 -0.037347 0.003320 0.000048 -0.000107 10 H 0.390517 -0.040071 -0.000521 0.000271 -0.000061 -0.000020 11 H 0.390515 -0.040092 -0.000539 0.000272 -0.000061 0.000041 12 H 0.394472 -0.041444 0.000466 -0.000670 0.001723 -0.000061 7 8 9 10 11 12 1 C 0.000272 0.003319 -0.043000 0.390517 0.390515 0.394472 2 C -0.000536 -0.037345 0.393425 -0.040071 -0.040092 -0.041444 3 C -0.040086 0.393426 -0.037347 -0.000521 -0.000539 0.000466 4 C 0.390514 -0.042985 0.003320 0.000271 0.000272 -0.000670 5 H -0.025814 0.003066 0.000048 -0.000061 -0.000061 0.001723 6 H -0.033249 -0.000851 -0.000107 -0.000020 0.000041 -0.000061 7 H 0.540869 -0.000847 -0.000107 0.000041 -0.000020 -0.000061 8 H -0.000847 0.515680 -0.004543 -0.000107 -0.000107 0.000048 9 H -0.000107 -0.004543 0.515720 -0.000855 -0.000845 0.003067 10 H 0.000041 -0.000107 -0.000855 0.540853 -0.033254 -0.025815 11 H -0.000020 -0.000107 -0.000845 -0.033254 0.540871 -0.025816 12 H -0.000061 0.000048 0.003067 -0.025815 -0.025816 0.524247 Mulliken charges: 1 1 C -0.512720 2 C -0.166413 3 C -0.166418 4 C -0.512712 5 H 0.169839 6 H 0.169024 7 H 0.169024 8 H 0.171247 9 H 0.171225 10 H 0.169022 11 H 0.169035 12 H 0.169846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004817 2 C 0.004812 3 C 0.004830 4 C -0.004825 APT charges: 1 1 C 0.035559 2 C 0.003478 3 C 0.003452 4 C 0.035563 5 H -0.001782 6 H -0.013991 7 H -0.014016 8 H -0.009221 9 H -0.009247 10 H -0.013985 11 H -0.014022 12 H -0.001788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005764 2 C -0.005769 3 C -0.005769 4 C 0.005773 Electronic spatial extent (au): = 355.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1434 Z= 0.0000 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3303 YY= -26.1042 ZZ= -28.2288 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2241 YY= 0.4502 ZZ= -1.6744 XY= -0.0002 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 1.3468 ZZZ= 0.0008 XYY= 0.0000 XXY= 1.6552 XXZ= -0.0007 XZZ= -0.0001 YZZ= -1.2851 YYZ= -0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0989 YYYY= -114.8541 ZZZZ= -43.1114 XXXY= 0.0000 XXXZ= -0.0096 YYYX= -0.0025 YYYZ= 0.0004 ZZZX= 0.0046 ZZZY= -0.0010 XXYY= -75.0469 XXZZ= -57.6390 YYZZ= -29.5266 XXYZ= -0.0014 YYXZ= -0.0008 ZZXY= 0.0006 N-N= 1.173466146954D+02 E-N=-5.973257481791D+02 KE= 1.558628750423D+02 Exact polarizability: 55.462 0.000 38.942 -0.001 -0.001 28.496 Approx polarizability: 46.578 0.000 32.690 -0.003 0.000 26.661 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0084 -1.8450 0.0007 0.0007 0.0008 1.5311 Low frequencies --- 111.5539 118.4542 304.1122 Diagonal vibrational polarizability: 1.0927647 0.3664556 3.7750784 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 111.5539 118.4542 304.1122 Red. masses -- 1.0604 1.0347 2.6587 Frc consts -- 0.0078 0.0086 0.1449 IR Inten -- 0.6970 0.0000 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.24 0.07 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.10 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 -0.10 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.24 0.07 0.00 5 1 0.00 0.00 -0.34 0.00 0.00 0.45 -0.43 -0.04 0.00 6 1 0.30 -0.18 0.25 -0.26 0.23 -0.17 -0.24 0.23 0.00 7 1 -0.30 0.18 0.25 0.26 -0.23 -0.17 -0.24 0.23 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.10 -0.05 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 -0.05 0.00 10 1 0.30 0.18 0.26 0.26 0.23 0.16 0.24 0.23 0.00 11 1 -0.30 -0.18 0.26 -0.26 -0.23 0.16 0.24 0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 -0.45 0.43 -0.04 0.00 4 5 6 A A A Frequencies -- 384.0055 573.1883 708.1114 Red. masses -- 2.4530 2.2448 1.1010 Frc consts -- 0.2131 0.4345 0.3253 IR Inten -- 0.0000 6.4142 37.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.08 0.07 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.25 0.13 0.17 0.00 0.00 0.00 0.06 3 6 0.00 0.00 -0.25 0.13 -0.17 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.05 -0.08 -0.07 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.19 -0.46 -0.29 0.00 0.00 0.00 -0.12 6 1 0.20 0.21 0.20 -0.09 0.20 -0.01 -0.12 -0.17 -0.08 7 1 -0.20 -0.21 0.20 -0.09 0.20 0.01 0.12 0.17 -0.08 8 1 0.00 0.00 -0.38 0.00 -0.23 0.00 0.00 0.00 -0.62 9 1 0.00 0.00 0.38 0.00 0.23 0.00 0.00 0.00 -0.62 10 1 -0.20 0.21 -0.20 -0.09 -0.20 -0.01 -0.12 0.17 -0.08 11 1 0.20 -0.21 -0.20 -0.09 -0.20 0.01 0.12 -0.17 -0.08 12 1 0.00 0.00 -0.19 -0.46 0.29 0.00 0.00 0.00 -0.12 7 8 9 A A A Frequencies -- 897.3351 998.7685 1019.3478 Red. masses -- 2.4482 1.1314 1.8475 Frc consts -- 1.1615 0.6649 1.1310 IR Inten -- 0.5757 0.0000 10.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 0.00 0.00 0.02 -0.13 0.08 0.00 2 6 0.07 0.15 0.00 0.00 0.00 0.07 0.11 -0.06 0.00 3 6 -0.07 0.15 0.00 0.00 0.00 -0.07 0.11 0.06 0.00 4 6 -0.17 -0.10 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 5 1 0.17 0.09 0.00 0.00 0.00 0.03 0.12 0.06 0.00 6 1 -0.15 -0.40 0.02 0.05 0.08 0.01 -0.10 -0.34 0.03 7 1 -0.15 -0.40 -0.02 -0.05 -0.08 0.01 -0.10 -0.34 -0.03 8 1 -0.07 0.16 0.00 0.00 0.00 0.69 0.39 0.20 0.00 9 1 0.07 0.16 0.00 0.00 0.00 -0.69 0.39 -0.20 0.00 10 1 0.15 -0.40 -0.02 -0.05 0.08 -0.01 -0.10 0.34 0.03 11 1 0.15 -0.40 0.02 0.05 -0.08 -0.01 -0.10 0.34 -0.03 12 1 -0.17 0.08 0.00 0.00 0.00 -0.03 0.12 -0.06 0.00 10 11 12 A A A Frequencies -- 1060.1869 1088.9350 1105.2115 Red. masses -- 1.4236 1.5046 1.4190 Frc consts -- 0.9427 1.0512 1.0212 IR Inten -- 0.6014 0.0000 1.5330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.00 0.00 0.00 0.11 0.00 0.00 -0.10 2 6 0.01 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 0.09 3 6 -0.01 0.09 0.00 0.00 0.00 0.10 0.00 0.00 0.09 4 6 0.02 -0.10 0.00 0.00 0.00 -0.11 0.00 0.00 -0.10 5 1 -0.38 -0.33 0.00 0.00 0.00 0.21 0.00 0.00 0.20 6 1 -0.03 0.22 -0.04 0.32 0.31 0.13 0.30 0.29 0.12 7 1 -0.03 0.22 0.04 -0.32 -0.31 0.13 -0.30 -0.29 0.12 8 1 -0.34 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 9 1 0.34 -0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.26 10 1 0.03 0.22 0.04 -0.32 0.31 -0.13 0.30 -0.29 0.12 11 1 0.03 0.22 -0.04 0.32 -0.31 -0.13 -0.30 0.29 0.12 12 1 0.38 -0.33 0.00 0.00 0.00 -0.21 0.00 0.00 0.20 13 14 15 A A A Frequencies -- 1188.9818 1331.1284 1438.7752 Red. masses -- 2.0245 1.1437 1.2158 Frc consts -- 1.6862 1.1940 1.4829 IR Inten -- 1.1883 0.1016 2.6334 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.00 -0.02 -0.05 0.00 0.02 -0.07 0.00 2 6 -0.02 -0.17 0.00 -0.04 0.03 0.00 0.05 -0.05 0.00 3 6 -0.02 0.17 0.00 0.04 0.03 0.00 0.05 0.05 0.00 4 6 0.06 -0.12 0.00 0.02 -0.05 0.00 0.02 0.07 0.00 5 1 -0.43 -0.40 0.00 -0.14 -0.15 0.00 -0.26 -0.11 0.00 6 1 -0.03 0.16 -0.06 -0.02 0.04 -0.03 -0.10 -0.32 -0.07 7 1 -0.03 0.16 0.06 -0.02 0.04 0.03 -0.10 -0.32 0.07 8 1 0.07 0.22 0.00 0.59 0.31 0.00 -0.39 -0.18 0.00 9 1 0.07 -0.22 0.00 -0.59 0.31 0.00 -0.39 0.18 0.00 10 1 -0.03 -0.16 -0.06 0.02 0.04 0.03 -0.10 0.32 -0.07 11 1 -0.03 -0.16 0.06 0.02 0.04 -0.03 -0.10 0.32 0.07 12 1 -0.43 0.40 0.00 0.14 -0.15 0.00 -0.26 0.11 0.00 16 17 18 A A A Frequencies -- 1479.2457 1486.5654 1544.9583 Red. masses -- 1.2275 1.4915 1.0464 Frc consts -- 1.5826 1.9420 1.4715 IR Inten -- 5.2812 5.3231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 -0.08 0.06 0.00 0.00 0.00 0.04 2 6 0.00 -0.01 0.00 0.07 -0.09 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.07 0.09 0.00 0.00 0.00 -0.01 4 6 0.06 0.08 0.00 -0.08 -0.06 0.00 0.00 0.00 -0.04 5 1 -0.32 -0.16 0.00 0.24 0.12 0.00 0.00 0.00 0.51 6 1 -0.22 -0.31 -0.19 0.15 0.18 0.15 0.08 -0.34 0.04 7 1 -0.22 -0.31 0.19 0.15 0.18 -0.15 -0.08 0.34 0.04 8 1 -0.03 -0.03 0.00 -0.47 -0.18 0.00 0.00 0.00 0.01 9 1 0.03 -0.03 0.00 -0.47 0.18 0.00 0.00 0.00 -0.01 10 1 0.22 -0.31 0.19 0.15 -0.18 0.15 -0.08 -0.34 -0.04 11 1 0.22 -0.31 -0.19 0.15 -0.18 -0.15 0.08 0.34 -0.04 12 1 0.32 -0.16 0.00 0.24 -0.12 0.00 0.00 0.00 -0.51 19 20 21 A A A Frequencies -- 1550.6627 1553.6647 1562.9419 Red. masses -- 1.0459 1.0515 1.0781 Frc consts -- 1.4817 1.4954 1.5516 IR Inten -- 11.1864 3.9970 6.1940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 -0.01 0.02 -0.01 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.00 4 6 0.00 0.00 -0.04 0.02 -0.03 0.00 0.03 -0.03 0.00 5 1 0.00 0.00 0.51 0.24 0.11 0.00 0.29 0.14 0.00 6 1 0.08 -0.33 0.04 -0.35 0.11 -0.27 -0.32 0.18 -0.25 7 1 -0.07 0.33 0.04 -0.35 0.12 0.27 -0.32 0.18 0.25 8 1 0.00 0.00 0.02 -0.08 -0.05 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.02 -0.08 0.05 0.00 -0.01 0.01 0.00 10 1 0.08 0.33 0.04 -0.35 -0.11 -0.27 0.32 0.18 0.25 11 1 -0.07 -0.33 0.04 -0.35 -0.12 0.27 0.32 0.18 -0.25 12 1 0.00 0.00 0.51 0.24 -0.11 0.00 -0.29 0.14 0.00 22 23 24 A A A Frequencies -- 1760.6687 3098.7398 3101.7965 Red. masses -- 5.7109 1.0377 1.0389 Frc consts -- 10.4306 5.8706 5.8894 IR Inten -- 2.1974 29.2112 10.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 2 6 0.45 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.45 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.03 0.00 0.03 0.02 0.00 0.03 0.02 0.00 5 1 -0.20 -0.12 0.00 0.16 -0.26 0.00 0.15 -0.23 0.00 6 1 0.17 0.07 0.08 -0.26 0.01 0.36 -0.27 0.01 0.37 7 1 0.17 0.07 -0.08 -0.26 0.01 -0.37 -0.27 0.01 -0.38 8 1 0.20 0.33 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 9 1 -0.20 0.33 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.17 0.07 -0.08 -0.26 -0.01 0.37 0.27 0.01 -0.37 11 1 -0.17 0.07 0.08 -0.26 -0.01 -0.37 0.27 0.01 0.37 12 1 0.20 -0.12 0.00 0.16 0.26 0.00 -0.15 -0.23 0.00 25 26 27 A A A Frequencies -- 3167.7831 3168.1562 3189.1939 Red. masses -- 1.1013 1.1015 1.0869 Frc consts -- 6.5116 6.5140 6.5136 IR Inten -- 0.1567 38.1538 0.0715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.02 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.07 -0.02 0.02 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.01 0.12 -0.20 0.00 6 1 0.28 -0.01 -0.37 0.32 -0.01 -0.42 0.04 0.00 -0.06 7 1 -0.28 0.01 -0.37 -0.32 0.01 -0.42 0.04 0.00 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.58 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.59 0.00 10 1 -0.32 -0.01 0.42 0.28 0.01 -0.37 0.04 0.00 -0.06 11 1 0.32 0.01 0.42 -0.28 -0.01 -0.37 0.04 0.00 0.06 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.12 0.20 0.00 28 29 30 A A A Frequencies -- 3208.6159 3210.1430 3223.7342 Red. masses -- 1.0993 1.0960 1.0974 Frc consts -- 6.6680 6.6543 6.7195 IR Inten -- 20.1238 3.9008 53.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.03 0.03 0.00 0.04 0.04 0.00 2 6 0.01 0.02 0.00 -0.03 -0.04 0.00 0.02 0.03 0.00 3 6 0.01 -0.02 0.00 0.03 -0.04 0.00 -0.02 0.03 0.00 4 6 0.04 -0.04 0.00 -0.02 0.03 0.00 -0.04 0.04 0.00 5 1 -0.30 0.52 0.00 0.20 -0.33 0.00 0.26 -0.45 0.00 6 1 -0.11 0.00 0.17 0.05 0.00 -0.08 0.09 0.00 -0.13 7 1 -0.11 0.00 -0.17 0.05 0.00 0.08 0.09 0.00 0.13 8 1 -0.11 0.22 0.00 -0.26 0.51 0.00 0.19 -0.37 0.00 9 1 -0.12 -0.25 0.00 0.26 0.50 0.00 -0.19 -0.37 0.00 10 1 -0.11 0.00 0.16 -0.06 0.00 0.09 -0.09 0.00 0.13 11 1 -0.11 0.00 -0.16 -0.06 0.00 -0.09 -0.09 0.00 -0.13 12 1 -0.29 -0.50 0.00 -0.21 -0.35 0.00 -0.26 -0.45 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.792659 355.954623 444.438177 X 1.000000 0.000003 0.000006 Y -0.000003 1.000000 -0.000006 Z -0.000006 0.000006 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78176 0.24333 0.19488 Rotational constants (GHZ): 16.28936 5.07014 4.06072 Zero-point vibrational energy 290901.7 (Joules/Mol) 69.52717 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.50 170.43 437.55 552.50 824.69 (Kelvin) 1018.81 1291.06 1437.00 1466.61 1525.37 1566.73 1590.15 1710.68 1915.19 2070.07 2128.30 2138.83 2222.85 2231.06 2235.37 2248.72 2533.21 4458.39 4462.79 4557.73 4558.26 4588.53 4616.48 4618.67 4638.23 Zero-point correction= 0.110799 (Hartree/Particle) Thermal correction to Energy= 0.116336 Thermal correction to Enthalpy= 0.117280 Thermal correction to Gibbs Free Energy= 0.082777 Sum of electronic and zero-point Energies= -156.512675 Sum of electronic and thermal Energies= -156.507137 Sum of electronic and thermal Enthalpies= -156.506193 Sum of electronic and thermal Free Energies= -156.540697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.002 17.905 72.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.375 Vibrational 71.224 11.943 10.250 Vibration 1 0.607 1.940 3.242 Vibration 2 0.609 1.934 3.125 Vibration 3 0.695 1.666 1.394 Vibration 4 0.753 1.504 1.023 Vibration 5 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.842259D-38 -38.074554 -87.669901 Total V=0 0.774742D+13 12.889157 29.678381 Vib (Bot) 0.107715D-49 -49.967724 -115.054937 Vib (Bot) 1 0.183538D+01 0.263726 0.607251 Vib (Bot) 2 0.172582D+01 0.236995 0.545700 Vib (Bot) 3 0.623896D+00 -0.204888 -0.471772 Vib (Bot) 4 0.469518D+00 -0.328347 -0.756048 Vib (Bot) 5 0.267661D+00 -0.572414 -1.318032 Vib (V=0) 0.990802D+01 0.995987 2.293345 Vib (V=0) 1 0.240227D+01 0.380621 0.876413 Vib (V=0) 2 0.229679D+01 0.361121 0.831511 Vib (V=0) 3 0.129953D+01 0.113786 0.262002 Vib (V=0) 4 0.118589D+01 0.074045 0.170495 Vib (V=0) 5 0.106714D+01 0.028220 0.064978 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.473920D+05 4.675705 10.766208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004169 0.000014858 -0.000004295 2 6 -0.000008491 0.000005466 0.000015666 3 6 -0.000022260 -0.000020673 -0.000023200 4 6 0.000005991 -0.000015663 -0.000001019 5 1 0.000008763 0.000000585 0.000004644 6 1 0.000003888 0.000008416 0.000005637 7 1 0.000001900 0.000010958 -0.000004399 8 1 0.000008191 0.000002950 0.000006568 9 1 0.000000939 0.000004622 -0.000001340 10 1 0.000002290 -0.000004701 0.000005726 11 1 0.000002320 -0.000005321 -0.000003807 12 1 0.000000639 -0.000001498 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023200 RMS 0.000009069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027031 RMS 0.000007870 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00088 0.00098 0.01407 0.02159 0.02913 Eigenvalues --- 0.06189 0.06216 0.06318 0.06471 0.11405 Eigenvalues --- 0.12290 0.12882 0.13227 0.14803 0.15129 Eigenvalues --- 0.15248 0.17313 0.18359 0.25392 0.33606 Eigenvalues --- 0.34222 0.34883 0.34896 0.35608 0.35774 Eigenvalues --- 0.36142 0.36363 0.36414 0.37293 0.63668 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045938 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83532 0.00000 0.00000 0.00001 0.00001 2.83533 R2 2.07011 0.00000 0.00000 0.00001 0.00001 2.07012 R3 2.07014 0.00000 0.00000 -0.00002 -0.00002 2.07012 R4 2.06211 0.00000 0.00000 0.00001 0.00001 2.06212 R5 2.53809 0.00000 0.00000 -0.00002 -0.00002 2.53808 R6 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05913 R7 2.83528 0.00002 0.00000 0.00005 0.00005 2.83533 R8 2.05910 0.00001 0.00000 0.00002 0.00002 2.05913 R9 2.06213 0.00000 0.00000 -0.00001 -0.00001 2.06212 R10 2.07009 0.00001 0.00000 0.00004 0.00004 2.07012 R11 2.07015 -0.00001 0.00000 -0.00003 -0.00003 2.07012 A1 1.93112 -0.00001 0.00000 -0.00007 -0.00007 1.93105 A2 1.93094 0.00001 0.00000 0.00011 0.00011 1.93105 A3 1.96586 0.00000 0.00000 -0.00004 -0.00004 1.96581 A4 1.86640 0.00000 0.00000 0.00003 0.00003 1.86642 A5 1.88293 0.00000 0.00000 -0.00002 -0.00002 1.88290 A6 1.88289 0.00000 0.00000 0.00001 0.00001 1.88290 A7 2.22809 0.00000 0.00000 -0.00007 -0.00007 2.22802 A8 2.00879 0.00000 0.00000 0.00004 0.00004 2.00883 A9 2.04631 0.00000 0.00000 0.00003 0.00003 2.04633 A10 2.22788 0.00003 0.00000 0.00014 0.00014 2.22802 A11 2.04631 0.00000 0.00000 0.00002 0.00002 2.04633 A12 2.00900 -0.00002 0.00000 -0.00017 -0.00017 2.00883 A13 1.96569 0.00001 0.00000 0.00013 0.00013 1.96581 A14 1.93115 -0.00001 0.00000 -0.00011 -0.00011 1.93105 A15 1.93100 0.00001 0.00000 0.00005 0.00005 1.93105 A16 1.88291 0.00000 0.00000 -0.00001 -0.00001 1.88290 A17 1.88292 -0.00001 0.00000 -0.00001 -0.00001 1.88290 A18 1.86647 0.00000 0.00000 -0.00005 -0.00005 1.86642 D1 2.11021 0.00000 0.00000 -0.00125 -0.00125 2.10896 D2 -1.03164 0.00000 0.00000 -0.00100 -0.00100 -1.03264 D3 -2.10776 0.00000 0.00000 -0.00120 -0.00120 -2.10896 D4 1.03358 0.00000 0.00000 -0.00095 -0.00095 1.03264 D5 0.00114 0.00000 0.00000 -0.00114 -0.00114 0.00000 D6 -3.14070 0.00000 0.00000 -0.00089 -0.00089 3.14159 D7 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D8 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D9 3.14132 0.00001 0.00000 0.00027 0.00027 3.14159 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D12 2.10956 0.00000 0.00000 -0.00060 -0.00060 2.10896 D13 -2.10825 -0.00001 0.00000 -0.00071 -0.00071 -2.10896 D14 -3.14138 0.00000 0.00000 -0.00021 -0.00021 -3.14159 D15 -1.03243 0.00000 0.00000 -0.00021 -0.00021 -1.03264 D16 1.03295 0.00000 0.00000 -0.00031 -0.00031 1.03264 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.698121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5004 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.645 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.6347 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6352 -DE/DX = 0.0 ! ! A4 A(10,1,11) 106.9366 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.8837 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.8818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.6603 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.095 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2447 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.6481 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2449 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.107 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6256 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.647 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.6381 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8827 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.8831 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.9411 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 120.9059 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -59.1084 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -120.7658 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 59.2199 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.0652 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 180.0509 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.03 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9929 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 179.9846 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0075 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0346 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 120.8688 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -120.7938 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.9879 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -59.1537 -DE/DX = 0.0 ! ! 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POINCARE Job cpu time: 0 days 0 hours 1 minutes 4.1 seconds. File lengths (MBytes): RWF= 275 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:22:34 2019.