Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61831/Gau-463060.inp" -scrdir="/scratch/webmo-1704971/61831/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 463061. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Aug-2023 ****************************************** ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C3H8 propane C2v ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 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 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 2 B9 1 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 Variables: B1 1.09639 B2 1.53278 B3 1.54809 B4 1.09523 B5 1.09536 B6 1.09661 B7 1.09719 B8 1.09706 B9 1.09708 B10 1.09732 A1 111.54674 A2 113.39408 A3 112.04402 A4 111.99791 A5 111.23403 A6 109.88136 A7 107.72487 A8 107.73353 A9 109.80592 D1 0. D2 116.94484 D3 -122.36289 D4 -2.83721 D5 -120.69262 D6 -122.16125 D7 122.1703 D8 -5.11141 The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.5328 estimate D2E/DX2 ! ! R3 R(2,9) 1.0971 estimate D2E/DX2 ! ! R4 R(2,10) 1.0971 estimate D2E/DX2 ! ! R5 R(3,4) 1.5481 estimate D2E/DX2 ! ! R6 R(3,8) 1.0972 estimate D2E/DX2 ! ! R7 R(3,11) 1.0973 estimate D2E/DX2 ! ! R8 R(4,5) 1.0952 estimate D2E/DX2 ! ! R9 R(4,6) 1.0954 estimate D2E/DX2 ! ! R10 R(4,7) 1.0966 estimate D2E/DX2 ! ! A1 A(1,2,3) 111.5467 estimate D2E/DX2 ! ! A2 A(1,2,9) 107.7249 estimate D2E/DX2 ! ! A3 A(1,2,10) 107.7335 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.0874 estimate D2E/DX2 ! ! A5 A(3,2,10) 111.09 estimate D2E/DX2 ! ! A6 A(9,2,10) 107.4734 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.3941 estimate D2E/DX2 ! ! A8 A(2,3,8) 109.0847 estimate D2E/DX2 ! ! A9 A(2,3,11) 108.8911 estimate D2E/DX2 ! ! A10 A(4,3,8) 109.8814 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8059 estimate D2E/DX2 ! ! A12 A(8,3,11) 105.4743 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.044 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.9979 estimate D2E/DX2 ! ! A15 A(3,4,7) 111.234 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.3426 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.0498 estimate D2E/DX2 ! ! A18 A(6,4,7) 106.873 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,8) -122.8036 estimate D2E/DX2 ! ! D3 D(1,2,3,11) 122.5642 estimate D2E/DX2 ! ! D4 D(9,2,3,4) 120.2036 estimate D2E/DX2 ! ! D5 D(9,2,3,8) -2.5999 estimate D2E/DX2 ! ! D6 D(9,2,3,11) -117.2322 estimate D2E/DX2 ! ! D7 D(10,2,3,4) -120.2164 estimate D2E/DX2 ! ! D8 D(10,2,3,8) 116.98 estimate D2E/DX2 ! ! D9 D(10,2,3,11) 2.3478 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 116.9448 estimate D2E/DX2 ! ! D11 D(2,3,4,6) -122.3629 estimate D2E/DX2 ! ! D12 D(2,3,4,7) -2.8372 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -120.6926 estimate D2E/DX2 ! ! D14 D(8,3,4,6) -0.0004 estimate D2E/DX2 ! ! D15 D(8,3,4,7) 119.5253 estimate D2E/DX2 ! ! D16 D(11,3,4,5) -5.1114 estimate D2E/DX2 ! ! D17 D(11,3,4,6) 115.5809 estimate D2E/DX2 ! ! D18 D(11,3,4,7) -124.8935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 101 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.096385 3 6 0 1.425670 0.000000 1.659315 4 6 0 2.519207 0.000000 0.563517 5 1 0 3.135177 0.904960 0.597489 6 1 0 3.193834 -0.857865 0.657110 7 1 0 2.077120 -0.050595 -0.438759 8 1 0 1.553038 -0.871538 2.313556 9 1 0 -0.556250 -0.884636 1.430382 10 1 0 -0.556368 0.884515 1.430544 11 1 0 1.550894 0.874998 2.309560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096385 0.000000 3 C 2.187662 1.532784 0.000000 4 C 2.581463 2.574947 1.548094 0.000000 5 H 3.317421 3.301089 2.206545 1.095229 0.000000 6 H 3.371691 3.336086 2.206071 1.095360 1.764808 7 H 2.123558 2.583342 2.197467 1.096612 1.762493 8 H 2.919597 2.157084 1.097192 2.180756 2.933257 9 H 1.771437 1.097063 2.182429 3.315489 4.186048 10 H 1.771544 1.097075 2.182471 3.315609 3.784429 11 H 2.916326 2.154689 1.097324 2.179889 2.332817 6 7 8 9 10 6 H 0.000000 7 H 1.760586 0.000000 8 H 2.331568 2.919563 0.000000 9 H 3.829072 3.335258 2.286758 0.000000 10 H 4.206911 3.362140 2.883232 1.769150 0.000000 11 H 2.903904 2.947354 1.746542 2.882589 2.283268 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4459094 8.2385786 7.3097105 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0092800001 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.90D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.133130921 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.17678 -10.16894 -10.16807 -0.77099 -0.67428 Alpha occ. eigenvalues -- -0.58116 -0.44847 -0.43325 -0.38530 -0.38214 Alpha occ. eigenvalues -- -0.33566 -0.32794 -0.31537 Alpha virt. eigenvalues -- 0.09733 0.11301 0.12681 0.14884 0.17673 Alpha virt. eigenvalues -- 0.18840 0.19309 0.25579 0.27195 0.30804 Alpha virt. eigenvalues -- 0.50924 0.51700 0.53911 0.63180 0.65753 Alpha virt. eigenvalues -- 0.66466 0.68219 0.72849 0.74601 0.85580 Alpha virt. eigenvalues -- 0.86905 0.89038 0.91639 0.92033 0.95248 Alpha virt. eigenvalues -- 0.96874 0.97777 1.00008 1.31940 1.42047 Alpha virt. eigenvalues -- 1.42395 1.63635 1.77636 1.88074 1.91292 Alpha virt. eigenvalues -- 1.96737 2.09834 2.13626 2.15244 2.28267 Alpha virt. eigenvalues -- 2.29773 2.35564 2.48262 2.59009 2.67986 Alpha virt. eigenvalues -- 4.11561 4.28580 4.48983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.569089 0.381797 -0.039844 -0.012675 0.000477 0.000423 2 C 0.381797 5.077671 0.364859 -0.045423 0.003275 0.003562 3 C -0.039844 0.364859 4.944000 0.364686 -0.031048 -0.030904 4 C -0.012675 -0.045423 0.364686 5.077238 0.379199 0.378420 5 H 0.000477 0.003275 -0.031048 0.379199 0.570082 -0.030618 6 H 0.000423 0.003562 -0.030904 0.378420 -0.030618 0.571153 7 H 0.009214 -0.012373 -0.039450 0.381468 -0.031232 -0.031258 8 H 0.003472 -0.040798 0.389667 -0.038480 0.003724 -0.009609 9 H -0.030208 0.379477 -0.033001 0.003500 -0.000120 -0.000240 10 H -0.030154 0.379483 -0.033286 0.003615 -0.000228 -0.000123 11 H 0.003477 -0.041094 0.389368 -0.038346 -0.009754 0.003476 7 8 9 10 11 1 H 0.009214 0.003472 -0.030208 -0.030154 0.003477 2 C -0.012373 -0.040798 0.379477 0.379483 -0.041094 3 C -0.039450 0.389667 -0.033001 -0.033286 0.389368 4 C 0.381468 -0.038480 0.003500 0.003615 -0.038346 5 H -0.031232 0.003724 -0.000120 -0.000228 -0.009754 6 H -0.031258 -0.009609 -0.000240 -0.000123 0.003476 7 H 0.571747 0.003105 0.000478 0.000400 0.003467 8 H 0.003105 0.595783 -0.010852 0.003984 -0.038752 9 H 0.000478 -0.010852 0.572427 -0.030473 0.004006 10 H 0.000400 0.003984 -0.030473 0.572878 -0.010930 11 H 0.003467 -0.038752 0.004006 -0.010930 0.596322 Mulliken charges: 1 1 H 0.144932 2 C -0.450435 3 C -0.245047 4 C -0.453201 5 H 0.146243 6 H 0.145719 7 H 0.144433 8 H 0.138757 9 H 0.145004 10 H 0.144834 11 H 0.138761 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.015664 3 C 0.032471 4 C -0.016807 Electronic spatial extent (au): = 498.1675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0162 Y= 0.0008 Z= 0.0776 Tot= 0.0793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9230 YY= -21.1127 ZZ= -21.3340 XY= 0.0030 XZ= 0.1294 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4664 YY= 0.3439 ZZ= 0.1226 XY= 0.0030 XZ= 0.1294 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.5881 YYY= 0.0700 ZZZ= -70.3238 XYY= -27.4644 XXY= -0.0232 XXZ= -23.0383 XZZ= -28.3983 YZZ= -0.0368 YYZ= -21.8867 XYZ= -0.0295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.4833 YYYY= -41.8305 ZZZZ= -227.2677 XXXY= -0.2271 XXXZ= -76.8103 YYYX= 0.2087 YYYZ= 0.0082 ZZZX= -78.4923 ZZZY= -0.0512 XXYY= -73.0452 XXZZ= -108.8888 YYZZ= -41.8075 XXYZ= -0.1908 YYXZ= -24.4293 ZZXY= -0.1092 N-N= 8.200928000007D+01 E-N=-4.386396324216D+02 KE= 1.179045796810D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001771232 0.000043379 0.001090927 2 6 -0.008186583 0.000088357 0.001521788 3 6 0.005484365 0.000339486 0.000656833 4 6 0.002442479 -0.000477300 0.000693236 5 1 0.000440636 -0.000042399 -0.000080202 6 1 0.000775999 0.000388078 0.000268806 7 1 0.000805664 -0.000006949 0.000580476 8 1 0.001410236 0.000823293 -0.000713451 9 1 -0.001552736 0.001466201 -0.001785316 10 1 -0.001606214 -0.001511613 -0.001800434 11 1 0.001757387 -0.001110533 -0.000432663 ------------------------------------------------------------------- Cartesian Forces: Max 0.008186583 RMS 0.002033989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012558417 RMS 0.002546889 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01559 0.04234 0.04725 0.05235 Eigenvalues --- 0.05348 0.05489 0.08462 0.11705 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21881 0.27814 0.29168 0.33980 0.33995 Eigenvalues --- 0.34008 0.34009 0.34060 0.34085 0.34200 Eigenvalues --- 0.342151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40604136D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03675102 RMS(Int)= 0.00042089 Iteration 2 RMS(Cart)= 0.00046890 RMS(Int)= 0.00014910 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014910 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07187 -0.00109 0.00000 -0.00319 -0.00319 2.06868 R2 2.89654 0.01256 0.00000 0.04285 0.04285 2.93939 R3 2.07315 -0.00094 0.00000 -0.00275 -0.00275 2.07040 R4 2.07317 -0.00095 0.00000 -0.00279 -0.00279 2.07038 R5 2.92547 0.00212 0.00000 0.00758 0.00758 2.93305 R6 2.07339 -0.00092 0.00000 -0.00268 -0.00268 2.07071 R7 2.07364 -0.00094 0.00000 -0.00276 -0.00276 2.07088 R8 2.06968 0.00021 0.00000 0.00061 0.00061 2.07030 R9 2.06993 0.00020 0.00000 0.00057 0.00057 2.07050 R10 2.07230 -0.00086 0.00000 -0.00250 -0.00250 2.06979 A1 1.94686 0.00119 0.00000 0.00576 0.00573 1.95259 A2 1.88015 -0.00230 0.00000 -0.01613 -0.01616 1.86400 A3 1.88030 -0.00235 0.00000 -0.01574 -0.01577 1.86453 A4 1.93884 0.00279 0.00000 0.01790 0.01776 1.95660 A5 1.93889 0.00290 0.00000 0.01893 0.01879 1.95768 A6 1.87577 -0.00265 0.00000 -0.01334 -0.01357 1.86220 A7 1.97910 0.00763 0.00000 0.03929 0.03925 2.01835 A8 1.90389 -0.00135 0.00000 0.00315 0.00333 1.90722 A9 1.90051 -0.00123 0.00000 0.00472 0.00488 1.90539 A10 1.91779 -0.00325 0.00000 -0.01994 -0.02031 1.89748 A11 1.91647 -0.00323 0.00000 -0.01963 -0.02004 1.89644 A12 1.84087 0.00098 0.00000 -0.01094 -0.01131 1.82957 A13 1.95554 0.00014 0.00000 -0.00063 -0.00064 1.95490 A14 1.95473 0.00019 0.00000 0.00051 0.00049 1.95523 A15 1.94140 0.00074 0.00000 0.00674 0.00673 1.94813 A16 1.87348 -0.00059 0.00000 -0.00757 -0.00758 1.86590 A17 1.86837 -0.00034 0.00000 -0.00087 -0.00087 1.86750 A18 1.86529 -0.00021 0.00000 0.00142 0.00140 1.86669 D1 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 D2 -2.14333 -0.00012 0.00000 -0.00372 -0.00384 -2.14717 D3 2.13915 0.00011 0.00000 0.00502 0.00516 2.14431 D4 2.09795 -0.00025 0.00000 -0.00439 -0.00446 2.09349 D5 -0.04538 -0.00033 0.00000 -0.00812 -0.00829 -0.05367 D6 -2.04609 -0.00010 0.00000 0.00063 0.00071 -2.04537 D7 -2.09817 0.00018 0.00000 0.00319 0.00323 -2.09494 D8 2.04169 0.00009 0.00000 -0.00053 -0.00060 2.04108 D9 0.04098 0.00032 0.00000 0.00822 0.00840 0.04938 D10 2.04107 0.00014 0.00000 -0.03185 -0.03185 2.00922 D11 -2.13564 -0.00039 0.00000 -0.04172 -0.04172 -2.17736 D12 -0.04952 -0.00002 0.00000 -0.03496 -0.03496 -0.08447 D13 -2.10648 0.00134 0.00000 -0.01496 -0.01519 -2.12167 D14 -0.00001 0.00081 0.00000 -0.02483 -0.02506 -0.02507 D15 2.08611 0.00117 0.00000 -0.01807 -0.01829 2.06782 D16 -0.08921 -0.00119 0.00000 -0.05084 -0.05061 -0.13982 D17 2.01727 -0.00172 0.00000 -0.06071 -0.06048 1.95678 D18 -2.17980 -0.00136 0.00000 -0.05395 -0.05372 -2.23352 Item Value Threshold Converged? Maximum Force 0.012558 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.116383 0.001800 NO RMS Displacement 0.036727 0.001200 NO Predicted change in Energy=-7.144198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.061587 0.012984 0.010131 2 6 0 -0.030721 0.005327 1.104368 3 6 0 1.428496 -0.004609 1.642922 4 6 0 2.543131 -0.001951 0.562826 5 1 0 3.141941 0.914971 0.593105 6 1 0 3.237565 -0.840306 0.686927 7 1 0 2.126531 -0.079146 -0.447194 8 1 0 1.568945 -0.876938 2.291023 9 1 0 -0.596722 -0.874067 1.430966 10 1 0 -0.590594 0.883830 1.443650 11 1 0 1.575337 0.859745 2.300377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094699 0.000000 3 C 2.210580 1.555458 0.000000 4 C 2.662752 2.630215 1.552103 0.000000 5 H 3.378762 3.339854 2.209896 1.095553 0.000000 6 H 3.474272 3.401624 2.210214 1.095664 1.760382 7 H 2.237297 2.658612 2.204857 1.095288 1.761121 8 H 2.941609 2.178410 1.095773 2.168249 2.927146 9 H 1.758409 1.095609 2.214133 3.372377 4.228507 10 H 1.758749 1.095599 2.214894 3.373527 3.828344 11 H 2.939685 2.177128 1.095864 2.167539 2.317774 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 H 2.314900 2.906064 0.000000 9 H 3.905956 3.402278 2.330197 0.000000 10 H 4.266155 3.447518 2.912379 1.757954 0.000000 11 H 2.873395 2.955415 1.736720 2.912013 2.329338 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 30.0530977 7.9293699 7.0906960 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4130563490 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001871 0.004978 -0.002783 Rot= 1.000000 -0.000507 -0.000105 0.000676 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.133630474 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000776587 0.000076213 -0.000828581 2 6 0.001641416 0.000178263 0.000931800 3 6 -0.000237806 0.000048417 -0.000058440 4 6 -0.001124302 0.000024682 -0.000224625 5 1 -0.000508134 0.000310759 -0.000121147 6 1 -0.000202770 0.000070493 0.000448010 7 1 -0.000204878 -0.000334765 -0.000372002 8 1 -0.001031397 -0.000530742 -0.000344482 9 1 0.000776303 -0.000373558 0.000283227 10 1 0.000732873 0.000347570 0.000259178 11 1 -0.000617892 0.000182667 0.000027061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641416 RMS 0.000566845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905826 RMS 0.000834218 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 1 out of 101 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= -5.00D-04 DEPred=-7.14D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2898D-01 Trust test= 6.99D-01 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.01483 0.04088 0.04805 0.05244 Eigenvalues --- 0.05282 0.05291 0.09074 0.12008 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16726 Eigenvalues --- 0.22958 0.27860 0.33292 0.33945 0.33986 Eigenvalues --- 0.34000 0.34008 0.34065 0.34198 0.34215 Eigenvalues --- 0.356171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15132460D-04 EMin= 2.15156147D-03 Quartic linear search produced a step of -0.21887. Iteration 1 RMS(Cart)= 0.02816381 RMS(Int)= 0.00058767 Iteration 2 RMS(Cart)= 0.00061720 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002491 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06868 0.00081 0.00070 0.00092 0.00161 2.07030 R2 2.93939 -0.00391 -0.00938 0.00204 -0.00734 2.93205 R3 2.07040 -0.00002 0.00060 -0.00084 -0.00024 2.07016 R4 2.07038 -0.00002 0.00061 -0.00085 -0.00024 2.07014 R5 2.93305 -0.00128 -0.00166 -0.00138 -0.00303 2.93002 R6 2.07071 0.00009 0.00059 -0.00058 0.00000 2.07071 R7 2.07088 0.00008 0.00060 -0.00063 -0.00002 2.07086 R8 2.07030 -0.00002 -0.00013 0.00013 -0.00000 2.07029 R9 2.07050 -0.00013 -0.00013 -0.00013 -0.00026 2.07025 R10 2.06979 0.00044 0.00055 0.00029 0.00084 2.07063 A1 1.95259 -0.00078 -0.00125 -0.00263 -0.00389 1.94870 A2 1.86400 0.00084 0.00354 -0.00118 0.00236 1.86636 A3 1.86453 0.00077 0.00345 -0.00114 0.00231 1.86684 A4 1.95660 -0.00084 -0.00389 0.00118 -0.00268 1.95392 A5 1.95768 -0.00076 -0.00411 0.00201 -0.00207 1.95560 A6 1.86220 0.00099 0.00297 0.00170 0.00472 1.86692 A7 2.01835 -0.00218 -0.00859 0.00188 -0.00670 2.01164 A8 1.90722 0.00011 -0.00073 -0.00222 -0.00298 1.90423 A9 1.90539 0.00012 -0.00107 -0.00190 -0.00300 1.90239 A10 1.89748 0.00111 0.00445 0.00009 0.00459 1.90207 A11 1.89644 0.00110 0.00439 -0.00024 0.00421 1.90065 A12 1.82957 -0.00006 0.00247 0.00250 0.00504 1.83460 A13 1.95490 -0.00029 0.00014 -0.00145 -0.00131 1.95359 A14 1.95523 -0.00053 -0.00011 -0.00235 -0.00246 1.95277 A15 1.94813 0.00006 -0.00147 0.00205 0.00058 1.94871 A16 1.86590 0.00048 0.00166 0.00053 0.00219 1.86809 A17 1.86750 0.00011 0.00019 0.00014 0.00033 1.86783 A18 1.86669 0.00022 -0.00031 0.00124 0.00094 1.86763 D1 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 D2 -2.14717 -0.00000 0.00084 0.00029 0.00115 -2.14602 D3 2.14431 -0.00005 -0.00113 -0.00047 -0.00162 2.14269 D4 2.09349 -0.00008 0.00098 -0.00253 -0.00154 2.09195 D5 -0.05367 -0.00005 0.00181 -0.00224 -0.00039 -0.05406 D6 -2.04537 -0.00011 -0.00016 -0.00300 -0.00316 -2.04854 D7 -2.09494 0.00006 -0.00071 0.00191 0.00119 -2.09375 D8 2.04108 0.00009 0.00013 0.00220 0.00234 2.04342 D9 0.04938 0.00004 -0.00184 0.00144 -0.00043 0.04895 D10 2.00922 -0.00024 0.00697 -0.07063 -0.06366 1.94557 D11 -2.17736 -0.00018 0.00913 -0.07262 -0.06348 -2.24084 D12 -0.08447 -0.00022 0.00765 -0.07123 -0.06358 -0.14805 D13 -2.12167 -0.00078 0.00332 -0.07214 -0.06878 -2.19045 D14 -0.02507 -0.00073 0.00549 -0.07413 -0.06861 -0.09368 D15 2.06782 -0.00076 0.00400 -0.07274 -0.06870 1.99911 D16 -0.13982 0.00029 0.01108 -0.06928 -0.05824 -0.19806 D17 1.95678 0.00034 0.01324 -0.07127 -0.05807 1.89872 D18 -2.23352 0.00031 0.01176 -0.06988 -0.05816 -2.29168 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.094936 0.001800 NO RMS Displacement 0.028169 0.001200 NO Predicted change in Energy=-1.204436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048537 0.036280 0.009511 2 6 0 -0.025083 0.014037 1.104588 3 6 0 1.428843 -0.013223 1.645636 4 6 0 2.538156 -0.003998 0.562409 5 1 0 3.101464 0.935639 0.561563 6 1 0 3.262348 -0.812178 0.712646 7 1 0 2.122079 -0.129384 -0.443465 8 1 0 1.558542 -0.896464 2.281078 9 1 0 -0.595297 -0.867231 1.418126 10 1 0 -0.577469 0.893147 1.454010 11 1 0 1.577275 0.843216 2.312999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095554 0.000000 3 C 2.204997 1.551573 0.000000 4 C 2.645430 2.620015 1.550497 0.000000 5 H 3.322065 3.304470 2.207535 1.095552 0.000000 6 H 3.489447 3.412251 2.206930 1.095527 1.761696 7 H 2.223557 2.650914 2.204181 1.095730 1.761689 8 H 2.934746 2.172789 1.095775 2.170244 2.948548 9 H 1.760532 1.095483 2.208672 3.360945 4.201199 10 H 1.760843 1.095473 2.209868 3.362580 3.785870 11 H 2.932656 2.171485 1.095852 2.169247 2.323623 6 7 8 9 10 6 H 0.000000 7 H 1.761537 0.000000 8 H 2.317334 2.886021 0.000000 9 H 3.922009 3.375511 2.320466 0.000000 10 H 4.266374 3.454496 2.906767 1.760833 0.000000 11 H 2.853232 2.973358 1.740073 2.906285 2.320189 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9542093 7.9864125 7.1333565 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5333969181 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000340 0.008584 0.001794 Rot= 0.999999 -0.000988 -0.000176 0.001060 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.133862150 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000164940 0.000109285 -0.000213981 2 6 0.000527149 0.000458430 -0.000033038 3 6 -0.000110514 -0.000057612 -0.000084165 4 6 -0.000471777 0.000068233 0.000080452 5 1 -0.000441487 0.000296540 -0.000372898 6 1 0.000221684 0.000312799 0.000417905 7 1 -0.000097150 -0.000608838 -0.000001739 8 1 -0.000416650 -0.000351504 -0.000304562 9 1 0.000257824 -0.000135036 0.000112088 10 1 0.000156008 0.000096619 0.000083220 11 1 0.000209973 -0.000188916 0.000316719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608838 RMS 0.000284014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008325 RMS 0.000310628 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-1.20D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 7.2145D-01 5.7487D-01 Trust test= 1.92D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 1 0 Eigenvalues --- -0.53772 0.00006 0.01501 0.04126 0.05133 Eigenvalues --- 0.05257 0.05296 0.05399 0.10250 0.11956 Eigenvalues --- 0.15923 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.18180 0.23984 0.27781 0.33849 0.33959 Eigenvalues --- 0.33987 0.34001 0.34008 0.34066 0.34199 Eigenvalues --- 0.342141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 2 is 6.44D-05 Eigenvector: D13 D15 D14 D10 D12 1 0.36840 0.36734 0.36576 0.33060 0.32953 D11 D16 D18 D17 R2 1 0.32796 0.29276 0.29169 0.29012 0.05593 Use linear search instead of GDIIS. RFO step: Lambda=-5.37726521D-01 EMin=-5.37722855D-01 I= 1 Eig= -5.38D-01 Dot1= -8.42D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.07D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17985500 RMS(Int)= 0.03292911 Iteration 2 RMS(Cart)= 0.05011802 RMS(Int)= 0.00501027 Iteration 3 RMS(Cart)= 0.00313611 RMS(Int)= 0.00454940 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00454940 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00454940 Iteration 1 RMS(Cart)= 0.00008590 RMS(Int)= 0.00009726 Iteration 2 RMS(Cart)= 0.00005486 RMS(Int)= 0.00010790 Iteration 3 RMS(Cart)= 0.00003504 RMS(Int)= 0.00012378 Iteration 4 RMS(Cart)= 0.00002238 RMS(Int)= 0.00013639 Iteration 5 RMS(Cart)= 0.00001430 RMS(Int)= 0.00014519 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00015105 Iteration 7 RMS(Cart)= 0.00000583 RMS(Int)= 0.00015489 Iteration 8 RMS(Cart)= 0.00000373 RMS(Int)= 0.00015737 Iteration 9 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015897 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00015999 Iteration 11 RMS(Cart)= 0.00000097 RMS(Int)= 0.00016065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07030 0.00021 0.00000 0.07376 0.07376 2.14406 R2 2.93205 -0.00101 0.00000 -0.39670 -0.39670 2.53535 R3 2.07016 0.00001 0.00000 -0.00073 -0.00073 2.06943 R4 2.07014 0.00003 0.00000 -0.00258 -0.00258 2.06756 R5 2.93002 -0.00065 0.00000 -0.09003 -0.09003 2.83999 R6 2.07071 0.00006 0.00000 0.00585 0.00585 2.07656 R7 2.07086 0.00007 0.00000 0.00305 0.00305 2.07391 R8 2.07029 0.00003 0.00000 -0.00588 -0.00588 2.06441 R9 2.07025 -0.00003 0.00000 -0.01291 -0.01291 2.05734 R10 2.07063 0.00011 0.00000 0.04217 0.04217 2.11280 A1 1.94870 -0.00013 0.00000 -0.10199 -0.10711 1.84159 A2 1.86636 0.00026 0.00000 0.09260 0.08736 1.95371 A3 1.86684 0.00015 0.00000 0.09816 0.09153 1.95838 A4 1.95392 -0.00034 0.00000 -0.08474 -0.08870 1.86522 A5 1.95560 -0.00017 0.00000 -0.09595 -0.10049 1.85512 A6 1.86692 0.00029 0.00000 0.11579 0.11193 1.97885 A7 2.01164 -0.00089 0.00000 -0.20816 -0.20454 1.80710 A8 1.90423 0.00025 0.00000 -0.02926 -0.02170 1.88253 A9 1.90239 0.00015 0.00000 -0.01296 -0.00561 1.89679 A10 1.90207 0.00030 0.00000 0.13087 0.11779 2.01986 A11 1.90065 0.00035 0.00000 0.12422 0.11349 2.01414 A12 1.83460 -0.00010 0.00000 0.01497 0.00334 1.83794 A13 1.95359 -0.00003 0.00000 -0.03852 -0.03893 1.91466 A14 1.95277 -0.00014 0.00000 -0.05934 -0.05971 1.89306 A15 1.94871 -0.00014 0.00000 0.02588 0.02620 1.97491 A16 1.86809 0.00013 0.00000 0.05597 0.05483 1.92292 A17 1.86783 0.00008 0.00000 0.00511 0.00539 1.87321 A18 1.86763 0.00012 0.00000 0.01684 0.01721 1.88483 D1 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 D2 -2.14602 0.00001 0.00000 0.00004 -0.00324 -2.14925 D3 2.14269 -0.00009 0.00000 0.00485 0.00707 2.14976 D4 2.09195 -0.00002 0.00000 -0.01055 -0.00977 2.08218 D5 -0.05406 0.00002 0.00000 -0.01051 -0.01302 -0.06708 D6 -2.04854 -0.00008 0.00000 -0.00570 -0.00271 -2.05125 D7 -2.09375 -0.00001 0.00000 0.01158 0.01112 -2.08263 D8 2.04342 0.00003 0.00000 0.01162 0.00787 2.05130 D9 0.04895 -0.00007 0.00000 0.01643 0.01818 0.06713 D10 1.94557 -0.00043 0.00000 0.03031 0.03031 1.97588 D11 -2.24084 -0.00039 0.00000 0.03384 0.03463 -2.20621 D12 -0.14805 -0.00042 0.00000 0.03240 0.03276 -0.11529 D13 -2.19045 -0.00050 0.00000 -0.05457 -0.06102 -2.25147 D14 -0.09368 -0.00045 0.00000 -0.05105 -0.05670 -0.15038 D15 1.99911 -0.00049 0.00000 -0.05248 -0.05857 1.94054 D16 -0.19806 -0.00027 0.00000 0.09833 0.10362 -0.09444 D17 1.89872 -0.00022 0.00000 0.10185 0.10794 2.00666 D18 -2.29168 -0.00026 0.00000 0.10042 0.10607 -2.18560 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.850430 0.001800 NO RMS Displacement 0.221894 0.001200 NO Predicted change in Energy=-9.607342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.401491 0.018729 -0.018237 2 6 0 0.184067 0.006071 1.095250 3 6 0 1.384072 -0.007630 1.695105 4 6 0 2.352144 0.001560 0.545613 5 1 0 2.904338 0.944121 0.536682 6 1 0 3.038697 -0.834700 0.666325 7 1 0 1.853646 -0.101766 -0.449803 8 1 0 1.425231 -0.891737 2.346392 9 1 0 -0.334282 -0.908994 1.400545 10 1 0 -0.315665 0.920223 1.429416 11 1 0 1.448584 0.853962 2.371813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.134586 0.000000 3 C 1.975272 1.341650 0.000000 4 C 2.030583 2.236667 1.502857 0.000000 5 H 2.725532 2.931179 2.135177 1.092438 0.000000 6 H 2.855139 3.006624 2.116653 1.088695 1.788593 7 H 1.519711 2.277347 2.197724 1.118047 1.780726 8 H 2.732848 1.977854 1.098870 2.213583 2.972067 9 H 1.847964 1.095096 1.962641 2.962583 3.830006 10 H 1.850055 1.094108 1.954637 2.956730 3.341551 11 H 2.739773 1.986840 1.097468 2.208623 2.344153 6 7 8 9 10 6 H 0.000000 7 H 1.785295 0.000000 8 H 2.330054 2.937056 0.000000 9 H 3.452765 2.976984 1.997701 0.000000 10 H 3.861840 3.046610 2.674839 1.829539 0.000000 11 H 2.879015 3.006494 1.746040 2.688862 2.001269 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5330561 10.5472034 9.0309230 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.2384111712 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 3.82D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.029205 -0.005595 0.034552 Rot= 0.999986 0.000446 -0.005244 -0.000993 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.065123654 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.044297224 0.001128086 0.024649505 2 6 -0.150553351 0.004420495 -0.069216033 3 6 0.117569066 -0.003891649 0.067694193 4 6 0.049955635 -0.002390373 -0.002598745 5 1 0.007966397 -0.000855870 -0.004296357 6 1 0.012626098 0.000834049 -0.006358486 7 1 0.015867060 -0.000519056 0.014879319 8 1 0.018704018 0.000756693 -0.000007300 9 1 -0.021595857 0.006577282 -0.012261335 10 1 -0.023425683 -0.005345230 -0.012698807 11 1 0.017183840 -0.000714428 0.000214046 ------------------------------------------------------------------- Cartesian Forces: Max 0.150553351 RMS 0.040368548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245702402 RMS 0.044659467 Search for a local minimum. Step number 4 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.01969 0.05139 0.05353 0.05456 Eigenvalues --- 0.05722 0.06286 0.07528 0.10372 0.15576 Eigenvalues --- 0.15931 0.15981 0.16000 0.16000 0.16948 Eigenvalues --- 0.23505 0.27780 0.33828 0.33955 0.33986 Eigenvalues --- 0.34001 0.34008 0.34064 0.34199 0.34214 Eigenvalues --- 0.579731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03972353D-03 EMin= 8.97462434D-06 Quartic linear search produced a step of -0.99066. Iteration 1 RMS(Cart)= 0.17988616 RMS(Int)= 0.07879933 Iteration 2 RMS(Cart)= 0.09196888 RMS(Int)= 0.00421559 Iteration 3 RMS(Cart)= 0.00430790 RMS(Int)= 0.00134258 Iteration 4 RMS(Cart)= 0.00001238 RMS(Int)= 0.00134255 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134255 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00002469 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00002711 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002876 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002983 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14406 -0.03267 -0.07307 -0.00286 -0.07593 2.06813 R2 2.53535 0.24570 0.39299 0.01563 0.40862 2.94397 R3 2.06943 0.00131 0.00072 -0.00005 0.00068 2.07011 R4 2.06756 0.00236 0.00255 0.00036 0.00291 2.07048 R5 2.83999 0.05440 0.08919 -0.00434 0.08485 2.92484 R6 2.07656 0.00009 -0.00579 0.00022 -0.00557 2.07099 R7 2.07391 0.00058 -0.00302 0.00064 -0.00239 2.07153 R8 2.06441 0.00332 0.00583 0.00090 0.00673 2.07114 R9 2.05734 0.00662 0.01279 0.00068 0.01347 2.07080 R10 2.11280 -0.02027 -0.04178 -0.00193 -0.04371 2.06909 A1 1.84159 0.05466 0.10611 -0.00410 0.10272 1.94432 A2 1.95371 -0.03244 -0.08654 0.00203 -0.08359 1.87012 A3 1.95838 -0.03341 -0.09068 0.00088 -0.08938 1.86900 A4 1.86522 0.02610 0.08787 -0.00847 0.08003 1.94525 A5 1.85512 0.02852 0.09955 -0.00233 0.09758 1.95269 A6 1.97885 -0.02910 -0.11089 0.00999 -0.10064 1.87820 A7 1.80710 0.10917 0.20263 -0.01702 0.18612 1.99322 A8 1.88253 -0.02683 0.02150 -0.01492 0.00509 1.88762 A9 1.89679 -0.03065 0.00556 -0.02013 -0.01577 1.88102 A10 2.01986 -0.03703 -0.11669 0.01031 -0.10262 1.91724 A11 2.01414 -0.03576 -0.11243 0.00805 -0.10014 1.91400 A12 1.83794 0.01925 -0.00331 0.02800 0.02824 1.86618 A13 1.91466 0.00661 0.03856 -0.00013 0.03846 1.95312 A14 1.89306 0.01250 0.05915 -0.00363 0.05556 1.94862 A15 1.97491 0.00762 -0.02596 -0.00423 -0.03013 1.94479 A16 1.92292 -0.01200 -0.05432 0.00554 -0.04879 1.87413 A17 1.87321 -0.00637 -0.00534 0.00126 -0.00403 1.86918 A18 1.88483 -0.00944 -0.01705 0.00157 -0.01540 1.86943 D1 0.00001 -0.00084 -0.00001 0.00000 0.00000 0.00001 D2 -2.14925 -0.00361 0.00321 0.00467 0.00904 -2.14022 D3 2.14976 0.00294 -0.00700 -0.01036 -0.01856 2.13120 D4 2.08218 0.00200 0.00968 -0.00385 0.00567 2.08785 D5 -0.06708 -0.00076 0.01290 0.00081 0.01471 -0.05237 D6 -2.05125 0.00578 0.00269 -0.01421 -0.01289 -2.06414 D7 -2.08263 -0.00309 -0.01101 0.00213 -0.00883 -2.09146 D8 2.05130 -0.00585 -0.00780 0.00679 0.00021 2.05151 D9 0.06713 0.00069 -0.01801 -0.00823 -0.02739 0.03974 D10 1.97588 -0.00081 -0.03003 -0.33431 -0.36437 1.61151 D11 -2.20621 -0.00385 -0.03431 -0.32985 -0.36415 -2.57037 D12 -0.11529 -0.00236 -0.03245 -0.33303 -0.36551 -0.48080 D13 -2.25147 0.02007 0.06045 -0.35864 -0.29620 -2.54768 D14 -0.15038 0.01703 0.05617 -0.35418 -0.29599 -0.44637 D15 1.94054 0.01853 0.05803 -0.35736 -0.29735 1.64320 D16 -0.09444 -0.01747 -0.10266 -0.30242 -0.40707 -0.50151 D17 2.00666 -0.02051 -0.10693 -0.29797 -0.40686 1.59980 D18 -2.18560 -0.01901 -0.10508 -0.30114 -0.40821 -2.59382 Item Value Threshold Converged? Maximum Force 0.245702 0.000450 NO RMS Force 0.045152 0.000300 NO Maximum Displacement 0.810392 0.001800 NO RMS Displacement 0.262203 0.001200 NO Predicted change in Energy=-1.556696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027350 0.165925 0.020299 2 6 0 -0.015587 0.067712 1.110225 3 6 0 1.438747 -0.060602 1.653771 4 6 0 2.531319 -0.022358 0.558153 5 1 0 2.904532 0.994025 0.388174 6 1 0 3.391782 -0.646937 0.823354 7 1 0 2.149827 -0.389644 -0.400184 8 1 0 1.510770 -0.996990 2.218602 9 1 0 -0.616483 -0.813029 1.361698 10 1 0 -0.527942 0.946094 1.518130 11 1 0 1.602708 0.755643 2.366879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094405 0.000000 3 C 2.206577 1.557881 0.000000 4 C 2.621359 2.607609 1.547758 0.000000 5 H 3.068715 3.147461 2.205108 1.096000 0.000000 6 H 3.605010 3.493305 2.201755 1.095822 1.766225 7 H 2.285949 2.679464 2.198325 1.094918 1.762279 8 H 2.924162 2.166070 1.095922 2.179109 3.042562 9 H 1.762039 1.095454 2.208035 3.343576 4.075628 10 H 1.761463 1.095650 2.213527 3.349408 3.613998 11 H 2.917412 2.161321 1.096204 2.176945 2.380514 6 7 8 9 10 6 H 0.000000 7 H 1.762298 0.000000 8 H 2.368007 2.763205 0.000000 9 H 4.047664 3.306956 2.300724 0.000000 10 H 4.287738 3.554515 2.902169 1.768283 0.000000 11 H 2.747814 3.044283 1.761296 2.897573 2.301373 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5792065 8.0566584 7.1790686 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5825079238 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002869 0.061060 0.013561 Rot= 0.999945 -0.005505 -0.001963 0.008663 Ang= -1.20 deg. B after Tr= 0.026346 0.059247 -0.020591 Rot= 0.999944 -0.006448 0.003249 0.007756 Ang= -1.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.135767338 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000303034 0.000233740 -0.001054037 2 6 0.003318715 0.000790448 0.000634993 3 6 -0.005945901 0.001287131 -0.004725254 4 6 -0.000940062 -0.000323161 0.003001438 5 1 -0.001115761 0.000328729 -0.000401035 6 1 0.000692715 0.001239208 0.000902569 7 1 -0.000410143 -0.001688842 -0.000199240 8 1 0.002110250 0.000728474 0.000307163 9 1 -0.000448118 0.000548621 -0.000050429 10 1 -0.000441044 -0.000641894 0.000023471 11 1 0.003482384 -0.002502455 0.001560361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945901 RMS 0.001883358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601078 RMS 0.001078252 Search for a local minimum. Step number 5 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.91D-03 DEPred=-1.56D-02 R= 1.22D-01 Trust test= 1.22D-01 RLast= 9.93D-01 DXMaxT set to 5.75D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00973 0.00167 0.01571 0.04231 0.05270 Eigenvalues --- 0.05336 0.05343 0.05556 0.11743 0.14659 Eigenvalues --- 0.15791 0.15882 0.15970 0.16000 0.16633 Eigenvalues --- 0.22315 0.26242 0.33574 0.33864 0.33986 Eigenvalues --- 0.33999 0.34008 0.34060 0.34196 0.34208 Eigenvalues --- 0.443251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18463952D-02 EMin=-9.72736964D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.575) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.12665553 RMS(Int)= 0.05711871 Iteration 2 RMS(Cart)= 0.05004536 RMS(Int)= 0.01726694 Iteration 3 RMS(Cart)= 0.00495135 RMS(Int)= 0.01689090 Iteration 4 RMS(Cart)= 0.00022732 RMS(Int)= 0.01689060 Iteration 5 RMS(Cart)= 0.00001441 RMS(Int)= 0.01689060 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.01689060 Iteration 1 RMS(Cart)= 0.00015444 RMS(Int)= 0.00018877 Iteration 2 RMS(Cart)= 0.00009329 RMS(Int)= 0.00021013 Iteration 3 RMS(Cart)= 0.00005635 RMS(Int)= 0.00023992 Iteration 4 RMS(Cart)= 0.00003404 RMS(Int)= 0.00026205 Iteration 5 RMS(Cart)= 0.00002056 RMS(Int)= 0.00027655 Iteration 6 RMS(Cart)= 0.00001242 RMS(Int)= 0.00028566 Iteration 7 RMS(Cart)= 0.00000750 RMS(Int)= 0.00029127 Iteration 8 RMS(Cart)= 0.00000453 RMS(Int)= 0.00029470 Iteration 9 RMS(Cart)= 0.00000274 RMS(Int)= 0.00029678 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00029805 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00029881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 0.00107 0.00000 -0.03362 -0.03362 2.03451 R2 2.94397 -0.00175 0.00000 0.06702 0.06702 3.01098 R3 2.07011 -0.00021 0.00000 -0.00122 -0.00122 2.06889 R4 2.07048 -0.00030 0.00000 -0.00495 -0.00495 2.06553 R5 2.92484 -0.00360 0.00000 0.03270 0.03270 2.95754 R6 2.07099 -0.00033 0.00000 -0.01477 -0.01477 2.05622 R7 2.07153 -0.00033 0.00000 -0.01514 -0.01514 2.05638 R8 2.07114 -0.00001 0.00000 -0.00403 -0.00403 2.06711 R9 2.07080 0.00006 0.00000 0.00685 0.00685 2.07765 R10 2.06909 0.00088 0.00000 -0.01004 -0.01004 2.05905 A1 1.94432 0.00028 0.00000 -0.00474 -0.00483 1.93949 A2 1.87012 -0.00034 0.00000 -0.05991 -0.06058 1.80955 A3 1.86900 -0.00030 0.00000 -0.02535 -0.02482 1.84417 A4 1.94525 0.00062 0.00000 0.11225 0.11002 2.05527 A5 1.95269 0.00044 0.00000 0.06837 0.06675 2.01944 A6 1.87820 -0.00080 0.00000 -0.10404 -0.10710 1.77110 A7 1.99322 -0.00076 0.00000 0.13726 0.12697 2.12019 A8 1.88762 0.00217 0.00000 0.22541 0.23034 2.11796 A9 1.88102 0.00198 0.00000 0.26189 0.26527 2.14629 A10 1.91724 -0.00116 0.00000 -0.24281 -0.25616 1.66108 A11 1.91400 -0.00099 0.00000 -0.23450 -0.25413 1.65987 A12 1.86618 -0.00120 0.00000 -0.15327 -0.23361 1.63257 A13 1.95312 -0.00064 0.00000 0.00777 0.00766 1.96078 A14 1.94862 0.00002 0.00000 0.06887 0.06890 2.01751 A15 1.94479 -0.00056 0.00000 -0.03007 -0.02992 1.91487 A16 1.87413 0.00019 0.00000 -0.05338 -0.05359 1.82054 A17 1.86918 0.00065 0.00000 0.00872 0.00873 1.87791 A18 1.86943 0.00042 0.00000 -0.00553 -0.00527 1.86416 D1 0.00001 -0.00011 0.00000 0.00000 -0.00001 -0.00001 D2 -2.14022 0.00028 0.00000 0.05233 0.04952 -2.09070 D3 2.13120 -0.00043 0.00000 -0.01784 -0.01176 2.11944 D4 2.08785 0.00006 0.00000 -0.00350 -0.00515 2.08270 D5 -0.05237 0.00046 0.00000 0.04883 0.04438 -0.00799 D6 -2.06414 -0.00026 0.00000 -0.02134 -0.01690 -2.08104 D7 -2.09146 -0.00023 0.00000 -0.01104 -0.01129 -2.10275 D8 2.05151 0.00017 0.00000 0.04129 0.03824 2.08975 D9 0.03974 -0.00055 0.00000 -0.02888 -0.02303 0.01670 D10 1.61151 -0.00087 0.00000 -0.16367 -0.16507 1.44644 D11 -2.57037 -0.00105 0.00000 -0.17860 -0.17983 -2.75019 D12 -0.48080 -0.00088 0.00000 -0.15939 -0.16080 -0.64160 D13 -2.54768 0.00055 0.00000 0.04370 0.01320 -2.53448 D14 -0.44637 0.00037 0.00000 0.02877 -0.00156 -0.44793 D15 1.64320 0.00054 0.00000 0.04798 0.01747 1.66066 D16 -0.50151 -0.00217 0.00000 -0.42354 -0.39180 -0.89330 D17 1.59980 -0.00236 0.00000 -0.43847 -0.40656 1.19325 D18 -2.59382 -0.00219 0.00000 -0.41926 -0.38753 -2.98134 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.445077 0.001800 NO RMS Displacement 0.162546 0.001200 NO Predicted change in Energy=-6.544743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179278 0.220364 0.045566 2 6 0 -0.131284 0.094459 1.113716 3 6 0 1.375557 -0.066990 1.605762 4 6 0 2.572321 -0.034721 0.597730 5 1 0 2.879244 0.985345 0.349120 6 1 0 3.496647 -0.520297 0.942140 7 1 0 2.284478 -0.527559 -0.330438 8 1 0 1.708624 -0.963450 2.124802 9 1 0 -0.822546 -0.731910 1.308333 10 1 0 -0.679675 0.940656 1.535540 11 1 0 1.838233 0.603945 2.326830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076616 0.000000 3 C 2.221328 1.593344 0.000000 4 C 2.818022 2.755433 1.565060 0.000000 5 H 3.167316 3.231341 2.224327 1.093866 0.000000 6 H 3.855496 3.683646 2.268238 1.099446 1.731998 7 H 2.602087 2.882428 2.187951 1.089604 1.761938 8 H 3.047755 2.350899 1.088106 1.985058 2.884648 9 H 1.707396 1.094808 2.315652 3.537817 4.191933 10 H 1.728942 1.093031 2.290035 3.522261 3.751732 11 H 3.069471 2.368590 1.088192 1.984079 2.267269 6 7 8 9 10 6 H 0.000000 7 H 1.757516 0.000000 8 H 2.189086 2.559259 0.000000 9 H 4.339851 3.518654 2.669655 0.000000 10 H 4.464098 3.797858 3.110759 1.693964 0.000000 11 H 2.435493 2.922415 1.585667 3.146679 2.660709 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 32.6808241 7.2684617 6.6069914 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.3836313453 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.81D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.029480 0.022723 -0.026324 Rot= 0.999983 -0.001380 0.004975 0.002860 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.110143581 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005482651 0.003366215 -0.013929477 2 6 0.016815607 -0.000624126 0.013819348 3 6 0.037746923 -0.008407024 0.002495623 4 6 -0.013467932 0.008295008 -0.024063088 5 1 -0.003304774 0.003421159 -0.004191656 6 1 -0.007561685 -0.002762797 0.007664404 7 1 0.002669974 -0.002408385 -0.007144255 8 1 -0.031183264 -0.019970791 0.004082466 9 1 0.011313533 -0.009986789 0.005962180 10 1 0.009497508 0.007027382 0.004167182 11 1 -0.028008541 0.022050148 0.011137273 ------------------------------------------------------------------- Cartesian Forces: Max 0.037746923 RMS 0.014003337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043885185 RMS 0.013649228 Search for a local minimum. Step number 6 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 2.56D-02 DEPred=-6.54D-03 R=-3.92D+00 Trust test=-3.92D+00 RLast= 9.67D-01 DXMaxT set to 2.87D-01 ITU= -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.01206 0.03573 0.03786 0.04562 Eigenvalues --- 0.04898 0.05365 0.10627 0.12666 0.15645 Eigenvalues --- 0.15890 0.15941 0.15996 0.16473 0.16834 Eigenvalues --- 0.20070 0.27849 0.33774 0.33986 0.33997 Eigenvalues --- 0.34008 0.34060 0.34169 0.34198 0.34421 Eigenvalues --- 0.497861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93742141D-03 EMin= 3.55897392D-03 Quartic linear search produced a step of -0.91822. Iteration 1 RMS(Cart)= 0.12679884 RMS(Int)= 0.01454876 Iteration 2 RMS(Cart)= 0.01879100 RMS(Int)= 0.00149642 Iteration 3 RMS(Cart)= 0.00030723 RMS(Int)= 0.00147128 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00147128 Iteration 1 RMS(Cart)= 0.00008739 RMS(Int)= 0.00010821 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00012026 Iteration 3 RMS(Cart)= 0.00003376 RMS(Int)= 0.00013766 Iteration 4 RMS(Cart)= 0.00002099 RMS(Int)= 0.00015104 Iteration 5 RMS(Cart)= 0.00001305 RMS(Int)= 0.00016009 Iteration 6 RMS(Cart)= 0.00000811 RMS(Int)= 0.00016595 Iteration 7 RMS(Cart)= 0.00000504 RMS(Int)= 0.00016967 Iteration 8 RMS(Cart)= 0.00000313 RMS(Int)= 0.00017201 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00017348 Iteration 10 RMS(Cart)= 0.00000121 RMS(Int)= 0.00017440 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00017497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03451 0.01397 0.03087 0.00947 0.04034 2.07485 R2 3.01098 -0.04389 -0.06153 -0.01429 -0.07583 2.93516 R3 2.06889 0.00145 0.00112 -0.00043 0.00069 2.06958 R4 2.06553 0.00228 0.00454 -0.00064 0.00391 2.06943 R5 2.95754 0.00143 -0.03002 -0.03223 -0.06225 2.89528 R6 2.05622 0.00886 0.01356 0.00071 0.01428 2.07050 R7 2.05638 0.00907 0.01390 0.00094 0.01485 2.07123 R8 2.06711 0.00322 0.00370 0.00116 0.00486 2.07197 R9 2.07765 -0.00274 -0.00629 0.00022 -0.00607 2.07159 R10 2.05905 0.00647 0.00922 0.00687 0.01609 2.07514 A1 1.93949 -0.00177 0.00444 0.01025 0.01515 1.95464 A2 1.80955 0.01087 0.05562 0.00368 0.05941 1.86896 A3 1.84417 0.00641 0.02279 0.00424 0.02776 1.87193 A4 2.05527 -0.01719 -0.10103 -0.01184 -0.11332 1.94195 A5 2.01944 -0.01021 -0.06129 -0.00468 -0.06607 1.95337 A6 1.77110 0.01669 0.09834 -0.00037 0.09702 1.86812 A7 2.12019 -0.03093 -0.11658 -0.02026 -0.13749 1.98270 A8 2.11796 -0.01486 -0.21150 0.02693 -0.18312 1.93484 A9 2.14629 -0.01660 -0.24358 0.01035 -0.23286 1.91344 A10 1.66108 0.03363 0.23521 0.01033 0.24908 1.91016 A11 1.65987 0.03533 0.23335 0.00051 0.23364 1.89351 A12 1.63257 0.01549 0.21451 -0.03306 0.18930 1.82187 A13 1.96078 0.00076 -0.00703 -0.01108 -0.01828 1.94249 A14 2.01751 -0.01616 -0.06326 -0.01302 -0.07655 1.94096 A15 1.91487 0.00891 0.02747 -0.00199 0.02551 1.94038 A16 1.82054 0.00843 0.04921 0.01035 0.05911 1.87966 A17 1.87791 -0.00391 -0.00802 0.00942 0.00151 1.87943 A18 1.86416 0.00232 0.00484 0.00904 0.01381 1.87797 D1 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00000 D2 -2.09070 -0.00480 -0.04547 -0.02335 -0.06873 -2.15943 D3 2.11944 0.00402 0.01079 -0.01062 0.00206 2.12151 D4 2.08270 0.00048 0.00473 0.00463 0.00841 2.09111 D5 -0.00799 -0.00427 -0.04075 -0.01872 -0.06032 -0.06831 D6 -2.08104 0.00454 0.01552 -0.00599 0.01048 -2.07056 D7 -2.10275 0.00031 0.01037 -0.01027 -0.00014 -2.10289 D8 2.08975 -0.00445 -0.03511 -0.03363 -0.06887 2.02088 D9 0.01670 0.00436 0.02115 -0.02090 0.00192 0.01863 D10 1.44644 -0.00074 0.15157 -0.19130 -0.04030 1.40615 D11 -2.75019 -0.00091 0.16512 -0.19585 -0.03104 -2.78123 D12 -0.64160 -0.00234 0.14765 -0.19466 -0.04738 -0.68898 D13 -2.53448 -0.01118 -0.01212 -0.15917 -0.16976 -2.70424 D14 -0.44793 -0.01135 0.00144 -0.16372 -0.16051 -0.60844 D15 1.66066 -0.01278 -0.01604 -0.16253 -0.17685 1.48382 D16 -0.89330 0.01109 0.35975 -0.19148 0.16686 -0.72644 D17 1.19325 0.01092 0.37331 -0.19602 0.17612 1.36937 D18 -2.98134 0.00949 0.35583 -0.19484 0.15978 -2.82156 Item Value Threshold Converged? Maximum Force 0.043885 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.365459 0.001800 NO RMS Displacement 0.138998 0.001200 NO Predicted change in Energy=-1.625295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019307 0.245577 0.013981 2 6 0 -0.007193 0.095740 1.101605 3 6 0 1.434963 -0.092511 1.646796 4 6 0 2.514275 -0.028953 0.561241 5 1 0 2.755105 1.008159 0.299372 6 1 0 3.440275 -0.512274 0.893893 7 1 0 2.185448 -0.536648 -0.355262 8 1 0 1.524509 -1.036749 2.195311 9 1 0 -0.629153 -0.780651 1.312581 10 1 0 -0.505786 0.959420 1.554045 11 1 0 1.649185 0.678730 2.395540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097963 0.000000 3 C 2.212530 1.553218 0.000000 4 C 2.606510 2.581732 1.532117 0.000000 5 H 2.891425 3.017677 2.183987 1.096438 0.000000 6 H 3.649286 3.506831 2.182736 1.096236 1.770488 7 H 2.368366 2.707406 2.183740 1.098116 1.771859 8 H 2.964107 2.196551 1.095660 2.159970 3.048048 9 H 1.763922 1.095174 2.201321 3.318238 3.959752 10 H 1.765794 1.095098 2.209450 3.329160 3.494279 11 H 2.939951 2.181223 1.096048 2.147987 2.392802 6 7 8 9 10 6 H 0.000000 7 H 1.770755 0.000000 8 H 2.374641 2.681858 0.000000 9 H 4.099704 3.280734 2.341593 0.000000 10 H 4.262990 3.623039 2.918563 1.761070 0.000000 11 H 2.623249 3.054772 1.731619 2.914347 2.330408 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4523892 8.2046531 7.2773098 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.8951002650 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003234 0.028325 -0.005758 Rot= 0.999987 -0.004062 0.000280 0.003118 Ang= -0.59 deg. B after Tr= 0.027192 0.004871 0.019302 Rot= 0.999988 -0.002012 -0.004514 0.000693 Ang= -0.57 deg. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.137516523 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000983434 0.000083227 0.001419655 2 6 0.001363240 -0.000855286 0.002401414 3 6 -0.002135988 0.002878797 0.000583087 4 6 0.001694909 -0.001399161 -0.001310348 5 1 -0.000727461 -0.000257615 -0.001542394 6 1 0.000864800 0.001388866 -0.000296181 7 1 0.001186018 -0.000483969 0.000967268 8 1 -0.002461684 -0.002313934 -0.002165206 9 1 -0.000515197 -0.000098615 -0.000483806 10 1 -0.000137476 0.000211644 -0.000214216 11 1 -0.000114596 0.000846046 0.000640727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878797 RMS 0.001317247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640642 RMS 0.001098800 Search for a local minimum. Step number 7 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -1.75D-03 DEPred=-1.63D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 4.8340D-01 1.8285D+00 Trust test= 1.08D+00 RLast= 6.10D-01 DXMaxT set to 4.83D-01 ITU= 1 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.01556 0.04169 0.05005 0.05375 Eigenvalues --- 0.05399 0.05666 0.08904 0.11824 0.15740 Eigenvalues --- 0.15859 0.15981 0.16188 0.16530 0.17084 Eigenvalues --- 0.23841 0.31589 0.33982 0.33993 0.34007 Eigenvalues --- 0.34060 0.34151 0.34197 0.34349 0.36636 Eigenvalues --- 0.525981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22039588D-03 EMin= 1.56336603D-03 Quartic linear search produced a step of 0.60308. Iteration 1 RMS(Cart)= 0.08866713 RMS(Int)= 0.02630621 Iteration 2 RMS(Cart)= 0.02634143 RMS(Int)= 0.00055890 Iteration 3 RMS(Cart)= 0.00056538 RMS(Int)= 0.00013005 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013005 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000929 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001019 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07485 -0.00141 0.00406 -0.00399 0.00007 2.07492 R2 2.93516 -0.00275 -0.00531 -0.01332 -0.01864 2.91652 R3 2.06958 0.00028 -0.00032 0.00088 0.00056 2.07014 R4 2.06943 0.00014 -0.00063 0.00020 -0.00043 2.06900 R5 2.89528 0.00364 -0.01782 0.00248 -0.01535 2.87993 R6 2.07050 0.00071 -0.00030 0.00198 0.00168 2.07218 R7 2.07123 0.00101 -0.00018 0.00334 0.00316 2.07439 R8 2.07197 -0.00003 0.00050 -0.00008 0.00042 2.07238 R9 2.07159 0.00003 0.00047 0.00063 0.00111 2.07269 R10 2.07514 -0.00094 0.00365 -0.00205 0.00160 2.07674 A1 1.95464 -0.00169 0.00622 -0.01396 -0.00775 1.94689 A2 1.86896 0.00021 -0.00070 -0.00199 -0.00266 1.86630 A3 1.87193 0.00029 0.00177 0.00327 0.00500 1.87694 A4 1.94195 0.00114 -0.00199 0.00634 0.00436 1.94631 A5 1.95337 0.00038 0.00041 0.00447 0.00484 1.95821 A6 1.86812 -0.00031 -0.00608 0.00218 -0.00393 1.86420 A7 1.98270 0.00203 -0.00634 -0.00229 -0.00852 1.97418 A8 1.93484 -0.00182 0.02848 -0.00992 0.01846 1.95330 A9 1.91344 -0.00116 0.01955 -0.00347 0.01597 1.92940 A10 1.91016 -0.00038 -0.00427 0.00422 -0.00023 1.90993 A11 1.89351 -0.00001 -0.01236 0.00518 -0.00714 1.88638 A12 1.82187 0.00130 -0.02673 0.00739 -0.02006 1.80181 A13 1.94249 0.00053 -0.00641 -0.00074 -0.00719 1.93530 A14 1.94096 0.00115 -0.00462 0.00996 0.00533 1.94629 A15 1.94038 0.00032 -0.00266 -0.00357 -0.00625 1.93412 A16 1.87966 -0.00076 0.00333 -0.00044 0.00286 1.88252 A17 1.87943 -0.00068 0.00618 -0.00382 0.00231 1.88173 A18 1.87797 -0.00070 0.00515 -0.00173 0.00342 1.88140 D1 -0.00000 -0.00055 -0.00001 0.00000 0.00001 0.00001 D2 -2.15943 -0.00015 -0.01159 0.00387 -0.00766 -2.16709 D3 2.12151 -0.00002 -0.00585 0.00257 -0.00345 2.11806 D4 2.09111 -0.00065 0.00197 -0.00766 -0.00566 2.08546 D5 -0.06831 -0.00025 -0.00961 -0.00379 -0.01333 -0.08164 D6 -2.07056 -0.00012 -0.00387 -0.00509 -0.00912 -2.07968 D7 -2.10289 -0.00001 -0.00689 0.00248 -0.00436 -2.10725 D8 2.02088 0.00039 -0.01847 0.00635 -0.01203 2.00884 D9 0.01863 0.00052 -0.01273 0.00505 -0.00782 0.01081 D10 1.40615 -0.00070 -0.12385 -0.13734 -0.26113 1.14501 D11 -2.78123 -0.00052 -0.12717 -0.13167 -0.25878 -3.04002 D12 -0.68898 -0.00041 -0.12555 -0.12959 -0.25510 -0.94408 D13 -2.70424 -0.00190 -0.09442 -0.14877 -0.24332 -2.94756 D14 -0.60844 -0.00172 -0.09774 -0.14310 -0.24097 -0.84941 D15 1.48382 -0.00161 -0.09612 -0.14102 -0.23729 1.24653 D16 -0.72644 -0.00057 -0.13565 -0.13513 -0.27069 -0.99713 D17 1.36937 -0.00038 -0.13897 -0.12947 -0.26834 1.10102 D18 -2.82156 -0.00028 -0.13735 -0.12739 -0.26466 -3.08622 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.347913 0.001800 NO RMS Displacement 0.112736 0.001200 NO Predicted change in Energy=-1.377451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.013625 0.338086 0.025609 2 6 0 0.005838 0.132396 1.104143 3 6 0 1.428908 -0.127640 1.641921 4 6 0 2.501567 -0.039375 0.562953 5 1 0 2.580138 0.982389 0.172462 6 1 0 3.486294 -0.328166 0.950158 7 1 0 2.263803 -0.703898 -0.279423 8 1 0 1.503210 -1.095558 2.151861 9 1 0 -0.646692 -0.733786 1.259023 10 1 0 -0.474271 0.982999 1.598824 11 1 0 1.679902 0.592392 2.431571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098001 0.000000 3 C 2.198269 1.543357 0.000000 4 C 2.573143 2.559502 1.523994 0.000000 5 H 2.650223 2.866625 2.171820 1.096657 0.000000 6 H 3.654874 3.514171 2.179813 1.096821 1.772987 7 H 2.498414 2.777057 2.172713 1.098963 1.774213 8 H 2.965661 2.201750 1.096552 2.153339 3.065234 9 H 1.762452 1.095469 2.195937 3.298219 3.812913 10 H 1.768888 1.094870 2.203966 3.312686 3.371043 11 H 2.937653 2.185441 1.097721 2.136819 2.462944 6 7 8 9 10 6 H 0.000000 7 H 1.774127 0.000000 8 H 2.442458 2.577410 0.000000 9 H 4.164312 3.292216 2.355869 0.000000 10 H 4.222084 3.724310 2.921760 1.758563 0.000000 11 H 2.510988 3.061175 1.720068 2.923467 2.342329 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4122714 8.3327016 7.3710104 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1937628259 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.97D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002464 0.038090 0.000839 Rot= 0.999979 -0.004165 -0.000165 0.004904 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.138771509 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000332751 0.000404581 0.001383380 2 6 -0.002212642 -0.002383879 0.001255255 3 6 0.002874124 0.003098363 0.006454876 4 6 0.002824825 -0.002163532 -0.003329942 5 1 0.000000906 -0.000279784 -0.001095863 6 1 0.000100146 0.000632614 -0.000466095 7 1 0.001253250 0.000731704 0.000444701 8 1 -0.003300763 -0.002834256 -0.003239376 9 1 -0.000385972 -0.000150757 -0.000497788 10 1 0.000235781 0.000646355 -0.000381826 11 1 -0.001722406 0.002298590 -0.000527323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454876 RMS 0.002065711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006027627 RMS 0.001406563 Search for a local minimum. Step number 8 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.25D-03 DEPred=-1.38D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 8.1298D-01 2.3078D+00 Trust test= 9.11D-01 RLast= 7.69D-01 DXMaxT set to 8.13D-01 ITU= 1 1 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01552 0.04178 0.05040 0.05367 Eigenvalues --- 0.05460 0.05554 0.08956 0.11803 0.15604 Eigenvalues --- 0.15857 0.15986 0.16064 0.16610 0.16882 Eigenvalues --- 0.23279 0.30674 0.33984 0.33993 0.34007 Eigenvalues --- 0.34060 0.34136 0.34201 0.34291 0.34843 Eigenvalues --- 0.536291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.79703754D-04 EMin= 2.39870532D-03 Quartic linear search produced a step of 0.17219. Iteration 1 RMS(Cart)= 0.03010770 RMS(Int)= 0.00068393 Iteration 2 RMS(Cart)= 0.00070196 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002864 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000758 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000832 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 -0.00128 0.00001 -0.00191 -0.00189 2.07303 R2 2.91652 0.00101 -0.00321 -0.00039 -0.00360 2.91292 R3 2.07014 0.00028 0.00010 0.00039 0.00048 2.07062 R4 2.06900 0.00023 -0.00007 0.00015 0.00008 2.06908 R5 2.87993 0.00603 -0.00264 0.01210 0.00945 2.88939 R6 2.07218 0.00077 0.00029 0.00121 0.00150 2.07368 R7 2.07439 0.00073 0.00054 0.00093 0.00147 2.07586 R8 2.07238 0.00013 0.00007 0.00024 0.00031 2.07269 R9 2.07269 -0.00024 0.00019 -0.00070 -0.00051 2.07218 R10 2.07674 -0.00105 0.00028 -0.00162 -0.00135 2.07539 A1 1.94689 -0.00066 -0.00133 -0.00499 -0.00632 1.94057 A2 1.86630 -0.00001 -0.00046 -0.00130 -0.00173 1.86457 A3 1.87694 -0.00017 0.00086 -0.00275 -0.00191 1.87502 A4 1.94631 0.00094 0.00075 0.00659 0.00734 1.95365 A5 1.95821 -0.00018 0.00083 -0.00066 0.00015 1.95836 A6 1.86420 0.00009 -0.00068 0.00311 0.00241 1.86660 A7 1.97418 0.00294 -0.00147 0.00111 -0.00042 1.97376 A8 1.95330 -0.00299 0.00318 -0.02027 -0.01716 1.93614 A9 1.92940 -0.00210 0.00275 -0.00401 -0.00125 1.92816 A10 1.90993 -0.00051 -0.00004 -0.00541 -0.00561 1.90433 A11 1.88638 0.00026 -0.00123 0.00875 0.00755 1.89393 A12 1.80181 0.00241 -0.00345 0.02249 0.01903 1.82084 A13 1.93530 0.00070 -0.00124 0.00118 -0.00006 1.93524 A14 1.94629 0.00044 0.00092 0.00283 0.00375 1.95003 A15 1.93412 0.00120 -0.00108 0.00408 0.00299 1.93711 A16 1.88252 -0.00059 0.00049 -0.00220 -0.00171 1.88081 A17 1.88173 -0.00109 0.00040 -0.00460 -0.00421 1.87752 A18 1.88140 -0.00079 0.00059 -0.00177 -0.00118 1.88021 D1 0.00001 -0.00094 0.00000 0.00000 -0.00000 0.00000 D2 -2.16709 -0.00018 -0.00132 0.02235 0.02098 -2.14611 D3 2.11806 -0.00008 -0.00059 0.00918 0.00856 2.12662 D4 2.08546 -0.00077 -0.00097 -0.00057 -0.00153 2.08392 D5 -0.08164 -0.00001 -0.00230 0.02179 0.01945 -0.06219 D6 -2.07968 0.00009 -0.00157 0.00861 0.00703 -2.07264 D7 -2.10725 -0.00013 -0.00075 0.00754 0.00681 -2.10044 D8 2.00884 0.00063 -0.00207 0.02989 0.02779 2.03663 D9 0.01081 0.00073 -0.00135 0.01672 0.01537 0.02618 D10 1.14501 0.00014 -0.04497 -0.01774 -0.06270 1.08232 D11 -3.04002 0.00016 -0.04456 -0.01783 -0.06238 -3.10240 D12 -0.94408 0.00027 -0.04393 -0.01541 -0.05933 -1.00341 D13 -2.94756 -0.00201 -0.04190 -0.04775 -0.08965 -3.03722 D14 -0.84941 -0.00199 -0.04149 -0.04784 -0.08934 -0.93875 D15 1.24653 -0.00189 -0.04086 -0.04542 -0.08629 1.16024 D16 -0.99713 0.00068 -0.04661 -0.01966 -0.06627 -1.06340 D17 1.10102 0.00071 -0.04621 -0.01975 -0.06596 1.03507 D18 -3.08622 0.00081 -0.04557 -0.01733 -0.06291 3.13405 Item Value Threshold Converged? Maximum Force 0.006028 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.097381 0.001800 NO RMS Displacement 0.030094 0.001200 NO Predicted change in Energy=-2.998056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.022784 0.352544 0.034796 2 6 0 0.007674 0.139369 1.110776 3 6 0 1.427885 -0.132363 1.644856 4 6 0 2.503395 -0.041024 0.561911 5 1 0 2.543383 0.968431 0.134810 6 1 0 3.498667 -0.276634 0.957313 7 1 0 2.295492 -0.740400 -0.258945 8 1 0 1.484341 -1.117444 2.125062 9 1 0 -0.655279 -0.721129 1.254471 10 1 0 -0.464988 0.992920 1.607638 11 1 0 1.678967 0.575569 2.446412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096998 0.000000 3 C 2.191287 1.541453 0.000000 4 C 2.566354 2.561721 1.528997 0.000000 5 H 2.596679 2.840717 2.176310 1.096820 0.000000 6 H 3.650844 3.519039 2.186702 1.096550 1.771798 7 H 2.538900 2.807889 2.178740 1.098251 1.771044 8 H 2.943845 2.188355 1.097347 2.154203 3.071409 9 H 1.760724 1.095725 2.199686 3.304452 3.786780 10 H 1.766872 1.094911 2.202411 3.312684 3.349645 11 H 2.934037 2.183440 1.098500 2.147373 2.499012 6 7 8 9 10 6 H 0.000000 7 H 1.772567 0.000000 8 H 2.475502 2.546295 0.000000 9 H 4.188215 3.316301 2.343708 0.000000 10 H 4.212511 3.756166 2.919117 1.760370 0.000000 11 H 2.500995 3.070967 1.734198 2.924185 2.339714 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4026356 8.3169786 7.3629599 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1514486960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.97D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000737 0.006796 0.005202 Rot= 0.999999 -0.000595 -0.000421 0.000837 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139160946 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000256740 0.000581063 0.000543780 2 6 -0.002771764 -0.001189555 -0.000185336 3 6 0.003732139 0.000632648 0.004439803 4 6 0.001394276 -0.000926140 -0.001742190 5 1 0.000096425 -0.000053840 -0.000528438 6 1 -0.000064548 0.000205289 -0.000000147 7 1 0.000482277 0.000440405 0.000368617 8 1 -0.001600736 -0.001133451 -0.001713053 9 1 0.000046426 -0.000035359 -0.000041038 10 1 0.000103968 0.000507403 -0.000273472 11 1 -0.001161722 0.000971537 -0.000868527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439803 RMS 0.001357214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669723 RMS 0.000801842 Search for a local minimum. Step number 9 out of a maximum of 56 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.89D-04 DEPred=-3.00D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.3673D+00 6.7428D-01 Trust test= 1.30D+00 RLast= 2.25D-01 DXMaxT set to 8.13D-01 ITU= 1 1 1 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01482 0.04230 0.04320 0.05332 Eigenvalues --- 0.05353 0.05472 0.08421 0.11724 0.15555 Eigenvalues --- 0.15873 0.15985 0.16174 0.16373 0.17000 Eigenvalues --- 0.22284 0.26543 0.33926 0.33992 0.34005 Eigenvalues --- 0.34045 0.34117 0.34196 0.34315 0.34598 Eigenvalues --- 0.523381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.72158071D-05 EMin= 2.63331072D-03 Quartic linear search produced a step of 0.68701. Iteration 1 RMS(Cart)= 0.01731495 RMS(Int)= 0.00022434 Iteration 2 RMS(Cart)= 0.00022372 RMS(Int)= 0.00003794 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003794 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000858 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000942 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07303 -0.00042 -0.00130 0.00054 -0.00076 2.07227 R2 2.91292 0.00261 -0.00247 0.00785 0.00538 2.91830 R3 2.07062 -0.00001 0.00033 -0.00065 -0.00032 2.07030 R4 2.06908 0.00023 0.00005 0.00061 0.00066 2.06974 R5 2.88939 0.00267 0.00650 0.00136 0.00786 2.89724 R6 2.07368 0.00019 0.00103 -0.00077 0.00026 2.07394 R7 2.07586 -0.00027 0.00101 -0.00302 -0.00201 2.07386 R8 2.07269 0.00016 0.00021 0.00041 0.00062 2.07331 R9 2.07218 -0.00010 -0.00035 -0.00019 -0.00054 2.07164 R10 2.07539 -0.00065 -0.00092 -0.00111 -0.00204 2.07336 A1 1.94057 0.00041 -0.00434 0.00482 0.00047 1.94104 A2 1.86457 -0.00000 -0.00119 0.00358 0.00242 1.86700 A3 1.87502 -0.00049 -0.00131 -0.00453 -0.00588 1.86914 A4 1.95365 0.00003 0.00504 -0.00308 0.00197 1.95562 A5 1.95836 -0.00015 0.00010 -0.00259 -0.00252 1.95583 A6 1.86660 0.00019 0.00165 0.00191 0.00355 1.87015 A7 1.97376 0.00195 -0.00029 0.00125 0.00088 1.97464 A8 1.93614 -0.00155 -0.01179 -0.00484 -0.01671 1.91943 A9 1.92816 -0.00135 -0.00086 -0.00740 -0.00823 1.91992 A10 1.90433 -0.00041 -0.00385 0.00084 -0.00322 1.90111 A11 1.89393 0.00000 0.00519 0.00136 0.00656 1.90049 A12 1.82084 0.00134 0.01308 0.00960 0.02266 1.84350 A13 1.93524 0.00051 -0.00004 0.00339 0.00335 1.93859 A14 1.95003 -0.00017 0.00257 -0.00371 -0.00114 1.94889 A15 1.93711 0.00042 0.00205 -0.00155 0.00050 1.93761 A16 1.88081 -0.00018 -0.00117 0.00075 -0.00042 1.88039 A17 1.87752 -0.00046 -0.00289 0.00064 -0.00225 1.87527 A18 1.88021 -0.00016 -0.00081 0.00062 -0.00020 1.88001 D1 0.00000 -0.00051 -0.00000 0.00000 0.00000 0.00001 D2 -2.14611 -0.00022 0.01441 0.00165 0.01600 -2.13011 D3 2.12662 -0.00013 0.00588 -0.00280 0.00307 2.12969 D4 2.08392 -0.00021 -0.00105 0.00576 0.00473 2.08865 D5 -0.06219 0.00007 0.01336 0.00741 0.02072 -0.04147 D6 -2.07264 0.00017 0.00483 0.00296 0.00780 -2.06485 D7 -2.10044 -0.00006 0.00468 0.00421 0.00892 -2.09152 D8 2.03663 0.00023 0.01909 0.00587 0.02491 2.06155 D9 0.02618 0.00033 0.01056 0.00142 0.01198 0.03816 D10 1.08232 0.00005 -0.04307 0.00979 -0.03328 1.04904 D11 -3.10240 0.00006 -0.04286 0.01056 -0.03230 -3.13470 D12 -1.00341 0.00002 -0.04076 0.00777 -0.03298 -1.03640 D13 -3.03722 -0.00090 -0.06159 0.00501 -0.05659 -3.09381 D14 -0.93875 -0.00089 -0.06138 0.00578 -0.05561 -0.99436 D15 1.16024 -0.00092 -0.05928 0.00300 -0.05630 1.10394 D16 -1.06340 0.00047 -0.04553 0.01743 -0.02809 -1.09149 D17 1.03507 0.00047 -0.04531 0.01820 -0.02710 1.00796 D18 3.13405 0.00044 -0.04322 0.01542 -0.02779 3.10626 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.052478 0.001800 NO RMS Displacement 0.017308 0.001200 NO Predicted change in Energy=-1.156313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020198 0.360396 0.040443 2 6 0 0.006562 0.141939 1.114973 3 6 0 1.429552 -0.135631 1.646870 4 6 0 2.507729 -0.040996 0.560986 5 1 0 2.529535 0.960255 0.112927 6 1 0 3.506243 -0.248864 0.962923 7 1 0 2.316858 -0.758686 -0.246652 8 1 0 1.471144 -1.132581 2.103852 9 1 0 -0.660626 -0.715074 1.258618 10 1 0 -0.458309 1.000061 1.612082 11 1 0 1.673437 0.569020 2.452079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096597 0.000000 3 C 2.193839 1.544300 0.000000 4 C 2.572914 2.568307 1.533156 0.000000 5 H 2.581057 2.835336 2.182638 1.097149 0.000000 6 H 3.657140 3.524715 2.189349 1.096264 1.771559 7 H 2.570878 2.828890 2.181957 1.097173 1.768979 8 H 2.931191 2.178826 1.097484 2.155574 3.076351 9 H 1.761848 1.095557 2.203483 3.313539 3.781066 10 H 1.763007 1.095260 2.203412 3.314511 3.343092 11 H 2.931332 2.179156 1.097439 2.155086 2.521428 6 7 8 9 10 6 H 0.000000 7 H 1.771335 0.000000 8 H 2.494855 2.525845 0.000000 9 H 4.203282 3.336637 2.330917 0.000000 10 H 4.207005 3.774869 2.917668 1.762826 0.000000 11 H 2.499139 3.075701 1.748608 2.919091 2.331465 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3933835 8.2774293 7.3369343 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0537426891 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.99D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000741 0.002680 0.003190 Rot= 1.000000 -0.000401 -0.000254 0.000258 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139287537 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000247973 0.000147954 0.000073545 2 6 -0.001663615 0.000087389 -0.000589609 3 6 0.001725281 -0.000302205 0.000565584 4 6 0.000158291 -0.000129144 -0.000082724 5 1 -0.000011023 -0.000031738 0.000038700 6 1 0.000047024 0.000023097 0.000109763 7 1 0.000069094 0.000002872 0.000029077 8 1 -0.000000841 0.000146397 -0.000090007 9 1 0.000055313 0.000070917 0.000051377 10 1 -0.000047807 0.000079729 -0.000033920 11 1 -0.000083745 -0.000095269 -0.000071787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725281 RMS 0.000452013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995676 RMS 0.000333482 Search for a local minimum. Step number 10 out of a maximum of 56 on scan point 1 out of 101 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 8 9 10 DE= -1.27D-04 DEPred=-1.16D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9933D-01 Trust test= 1.09D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 1 1 1 -1 0 0 1 1 0 Eigenvalues --- 0.00254 0.01478 0.04230 0.04488 0.05327 Eigenvalues --- 0.05365 0.05477 0.08401 0.11700 0.15639 Eigenvalues --- 0.15858 0.15985 0.16190 0.16301 0.17033 Eigenvalues --- 0.22128 0.26190 0.33948 0.33996 0.34007 Eigenvalues --- 0.34056 0.34122 0.34197 0.34313 0.34658 Eigenvalues --- 0.509841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.25183357D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13914 -0.13914 Iteration 1 RMS(Cart)= 0.00332695 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07227 -0.00005 -0.00011 0.00001 -0.00009 2.07217 R2 2.91830 0.00200 0.00075 0.00332 0.00406 2.92237 R3 2.07030 -0.00008 -0.00004 -0.00021 -0.00025 2.07005 R4 2.06974 0.00007 0.00009 0.00013 0.00022 2.06996 R5 2.89724 0.00011 0.00109 -0.00034 0.00075 2.89799 R6 2.07394 -0.00017 0.00004 -0.00050 -0.00046 2.07348 R7 2.07386 -0.00013 -0.00028 -0.00014 -0.00042 2.07344 R8 2.07331 -0.00005 0.00009 -0.00021 -0.00013 2.07318 R9 2.07164 0.00008 -0.00008 0.00023 0.00015 2.07179 R10 2.07336 -0.00004 -0.00028 0.00018 -0.00011 2.07325 A1 1.94104 0.00039 0.00007 0.00110 0.00116 1.94220 A2 1.86700 -0.00008 0.00034 0.00055 0.00089 1.86789 A3 1.86914 -0.00022 -0.00082 -0.00023 -0.00105 1.86809 A4 1.95562 -0.00010 0.00027 -0.00071 -0.00044 1.95518 A5 1.95583 -0.00002 -0.00035 -0.00047 -0.00082 1.95501 A6 1.87015 0.00000 0.00049 -0.00022 0.00027 1.87042 A7 1.97464 0.00073 0.00012 0.00157 0.00169 1.97634 A8 1.91943 -0.00018 -0.00233 0.00094 -0.00139 1.91804 A9 1.91992 -0.00028 -0.00115 -0.00009 -0.00123 1.91869 A10 1.90111 -0.00025 -0.00045 -0.00022 -0.00069 1.90042 A11 1.90049 -0.00017 0.00091 -0.00037 0.00054 1.90103 A12 1.84350 0.00011 0.00315 -0.00210 0.00105 1.84455 A13 1.93859 -0.00002 0.00047 -0.00035 0.00012 1.93870 A14 1.94889 -0.00013 -0.00016 -0.00093 -0.00109 1.94780 A15 1.93761 0.00010 0.00007 0.00056 0.00063 1.93824 A16 1.88039 0.00004 -0.00006 0.00001 -0.00005 1.88034 A17 1.87527 0.00000 -0.00031 0.00057 0.00025 1.87553 A18 1.88001 0.00002 -0.00003 0.00020 0.00018 1.88019 D1 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 D2 -2.13011 -0.00010 0.00223 -0.00150 0.00073 -2.12939 D3 2.12969 0.00003 0.00043 0.00055 0.00098 2.13067 D4 2.08865 0.00004 0.00066 0.00098 0.00164 2.09029 D5 -0.04147 -0.00000 0.00288 -0.00052 0.00236 -0.03910 D6 -2.06485 0.00013 0.00108 0.00153 0.00261 -2.06223 D7 -2.09152 -0.00004 0.00124 -0.00015 0.00110 -2.09042 D8 2.06155 -0.00008 0.00347 -0.00164 0.00182 2.06337 D9 0.03816 0.00005 0.00167 0.00041 0.00207 0.04024 D10 1.04904 -0.00000 -0.00463 -0.00058 -0.00521 1.04383 D11 -3.13470 -0.00006 -0.00449 -0.00144 -0.00593 -3.14063 D12 -1.03640 -0.00005 -0.00459 -0.00143 -0.00602 -1.04241 D13 -3.09381 0.00007 -0.00787 0.00154 -0.00634 -3.10015 D14 -0.99436 0.00002 -0.00774 0.00068 -0.00706 -1.00143 D15 1.10394 0.00002 -0.00783 0.00069 -0.00715 1.09679 D16 -1.09149 -0.00002 -0.00391 -0.00126 -0.00517 -1.09666 D17 1.00796 -0.00008 -0.00377 -0.00213 -0.00590 1.00206 D18 3.10626 -0.00007 -0.00387 -0.00212 -0.00598 3.10028 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.010634 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-6.260502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016079 0.362515 0.040892 2 6 0 0.004717 0.142659 1.115114 3 6 0 1.430135 -0.136358 1.646000 4 6 0 2.509355 -0.041325 0.560626 5 1 0 2.528647 0.958685 0.109855 6 1 0 3.507792 -0.244538 0.965350 7 1 0 2.322485 -0.762065 -0.245152 8 1 0 1.470584 -1.134141 2.100674 9 1 0 -0.662587 -0.713867 1.260091 10 1 0 -0.458280 1.001217 1.613477 11 1 0 1.673394 0.567059 2.452174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096548 0.000000 3 C 2.196542 1.546450 0.000000 4 C 2.578688 2.571871 1.533552 0.000000 5 H 2.583248 2.836665 2.183023 1.097082 0.000000 6 H 3.662676 3.527590 2.188983 1.096345 1.771537 7 H 2.581862 2.835648 2.182717 1.097116 1.769044 8 H 2.932280 2.179522 1.097240 2.155235 3.076163 9 H 1.762280 1.095422 2.204978 3.317044 3.782122 10 H 1.762379 1.095378 2.204824 3.316964 3.344312 11 H 2.933054 2.179983 1.097218 2.155670 2.524141 6 7 8 9 10 6 H 0.000000 7 H 1.771468 0.000000 8 H 2.496111 2.523306 0.000000 9 H 4.207042 3.343461 2.331015 0.000000 10 H 4.207339 3.781048 2.918499 1.762991 0.000000 11 H 2.496868 3.076273 1.748932 2.918670 2.331510 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4074054 8.2574682 7.3223244 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0085194820 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.01D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000118 0.000595 -0.000375 Rot= 1.000000 -0.000084 -0.000004 0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139296143 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000109251 0.000020737 0.000026408 2 6 -0.000759829 0.000163932 -0.000270448 3 6 0.000833612 -0.000188356 -0.000061874 4 6 -0.000051436 -0.000038079 0.000124798 5 1 0.000003736 0.000005326 0.000025702 6 1 0.000007681 0.000000920 0.000048976 7 1 0.000019383 0.000005934 0.000022516 8 1 0.000029892 0.000070013 0.000060103 9 1 0.000033799 0.000022524 0.000024077 10 1 -0.000001950 -0.000008167 0.000000784 11 1 -0.000005638 -0.000054783 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833612 RMS 0.000210564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882917 RMS 0.000150300 Search for a local minimum. Step number 11 out of a maximum of 56 on scan point 1 out of 101 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 8 9 10 11 DE= -8.61D-06 DEPred=-6.26D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.3673D+00 5.9558D-02 Trust test= 1.37D+00 RLast= 1.99D-02 DXMaxT set to 8.13D-01 ITU= 1 1 1 1 1 -1 0 0 1 1 0 Eigenvalues --- 0.00263 0.01522 0.04234 0.04636 0.05338 Eigenvalues --- 0.05369 0.05408 0.08174 0.11709 0.15252 Eigenvalues --- 0.15743 0.15950 0.16021 0.16212 0.16966 Eigenvalues --- 0.21644 0.27621 0.32338 0.33962 0.34026 Eigenvalues --- 0.34073 0.34101 0.34132 0.34214 0.34341 Eigenvalues --- 0.346851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-4.12979363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60635 -0.68199 0.07564 Iteration 1 RMS(Cart)= 0.00174185 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07217 -0.00002 0.00000 -0.00011 -0.00011 2.07207 R2 2.92237 0.00088 0.00206 0.00106 0.00311 2.92548 R3 2.07005 -0.00004 -0.00013 -0.00004 -0.00017 2.06988 R4 2.06996 -0.00001 0.00009 -0.00011 -0.00002 2.06994 R5 2.89799 -0.00017 -0.00014 -0.00062 -0.00076 2.89724 R6 2.07348 -0.00004 -0.00030 0.00015 -0.00015 2.07334 R7 2.07344 -0.00004 -0.00010 -0.00003 -0.00013 2.07331 R8 2.07318 -0.00001 -0.00012 0.00008 -0.00005 2.07314 R9 2.07179 0.00002 0.00013 -0.00006 0.00007 2.07187 R10 2.07325 -0.00002 0.00009 -0.00020 -0.00011 2.07314 A1 1.94220 0.00017 0.00067 0.00029 0.00096 1.94316 A2 1.86789 -0.00004 0.00036 0.00017 0.00053 1.86842 A3 1.86809 -0.00006 -0.00019 0.00015 -0.00004 1.86805 A4 1.95518 -0.00006 -0.00041 -0.00039 -0.00081 1.95437 A5 1.95501 -0.00002 -0.00031 -0.00045 -0.00076 1.95425 A6 1.87042 0.00001 -0.00010 0.00027 0.00017 1.87059 A7 1.97634 0.00033 0.00096 0.00086 0.00182 1.97816 A8 1.91804 -0.00007 0.00042 -0.00089 -0.00047 1.91757 A9 1.91869 -0.00011 -0.00013 -0.00096 -0.00109 1.91760 A10 1.90042 -0.00009 -0.00017 0.00048 0.00032 1.90074 A11 1.90103 -0.00010 -0.00017 -0.00002 -0.00019 1.90084 A12 1.84455 0.00002 -0.00108 0.00053 -0.00055 1.84400 A13 1.93870 -0.00001 -0.00018 0.00032 0.00013 1.93884 A14 1.94780 -0.00007 -0.00058 -0.00037 -0.00095 1.94685 A15 1.93824 0.00003 0.00034 0.00009 0.00043 1.93867 A16 1.88034 0.00002 0.00000 -0.00004 -0.00004 1.88030 A17 1.87553 0.00001 0.00032 0.00004 0.00036 1.87589 A18 1.88019 0.00002 0.00012 -0.00003 0.00009 1.88028 D1 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 D2 -2.12939 -0.00005 -0.00077 -0.00057 -0.00134 -2.13073 D3 2.13067 0.00003 0.00036 -0.00013 0.00023 2.13089 D4 2.09029 0.00004 0.00064 0.00015 0.00079 2.09108 D5 -0.03910 -0.00002 -0.00013 -0.00041 -0.00055 -0.03965 D6 -2.06223 0.00006 0.00100 0.00002 0.00102 -2.06122 D7 -2.09042 -0.00001 -0.00001 -0.00008 -0.00010 -2.09052 D8 2.06337 -0.00007 -0.00078 -0.00065 -0.00143 2.06194 D9 0.04024 0.00001 0.00035 -0.00022 0.00013 0.04037 D10 1.04383 -0.00000 -0.00064 0.00013 -0.00051 1.04332 D11 -3.14063 -0.00003 -0.00115 0.00004 -0.00111 3.14144 D12 -1.04241 -0.00003 -0.00115 -0.00019 -0.00134 -1.04376 D13 -3.10015 0.00007 0.00044 -0.00008 0.00036 -3.09979 D14 -1.00143 0.00004 -0.00008 -0.00016 -0.00024 -1.00166 D15 1.09679 0.00004 -0.00008 -0.00039 -0.00047 1.09632 D16 -1.09666 -0.00002 -0.00101 0.00079 -0.00022 -1.09688 D17 1.00206 -0.00004 -0.00153 0.00071 -0.00082 1.00124 D18 3.10028 -0.00005 -0.00153 0.00047 -0.00105 3.09923 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.007027 0.001800 NO RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-2.043010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012361 0.363432 0.040827 2 6 0 0.003164 0.142926 1.114876 3 6 0 1.430667 -0.136552 1.644721 4 6 0 2.510442 -0.041549 0.560464 5 1 0 2.530125 0.958367 0.109557 6 1 0 3.508270 -0.244224 0.967059 7 1 0 2.325113 -0.762749 -0.245177 8 1 0 1.470809 -1.134018 2.099931 9 1 0 -0.663423 -0.713816 1.261190 10 1 0 -0.458731 1.001234 1.614667 11 1 0 1.673524 0.566789 2.450986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096490 0.000000 3 C 2.198648 1.548098 0.000000 4 C 2.583494 2.574461 1.533151 0.000000 5 H 2.588012 2.839215 2.182746 1.097058 0.000000 6 H 3.667224 3.529519 2.187980 1.096384 1.771525 7 H 2.588225 2.839268 2.182629 1.097057 1.769211 8 H 2.934167 2.180573 1.097162 2.155060 3.076006 9 H 1.762508 1.095331 2.205796 3.319093 3.784336 10 H 1.762297 1.095368 2.205739 3.318844 3.346707 11 H 2.934227 2.180586 1.097148 2.155129 2.523765 6 7 8 9 10 6 H 0.000000 7 H 1.771510 0.000000 8 H 2.495272 2.523333 0.000000 9 H 4.208331 3.347071 2.331308 0.000000 10 H 4.208047 3.784236 2.918545 1.763020 0.000000 11 H 2.495210 3.075961 1.748450 2.918370 2.331241 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4323034 8.2432191 7.3125497 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9820747617 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000093 0.000180 -0.000692 Rot= 1.000000 -0.000030 0.000017 0.000023 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139298422 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004496 -0.000021274 -0.000002029 2 6 -0.000026656 0.000052582 0.000006747 3 6 0.000038883 -0.000005065 -0.000069529 4 6 -0.000044408 -0.000012028 0.000056591 5 1 0.000005075 0.000004167 -0.000006156 6 1 0.000006133 0.000001123 -0.000004793 7 1 0.000012392 0.000001931 -0.000017227 8 1 0.000005236 -0.000000946 0.000020866 9 1 -0.000001435 -0.000005350 -0.000009490 10 1 0.000002394 -0.000014412 0.000002917 11 1 0.000006882 -0.000000729 0.000022103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069529 RMS 0.000023113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035107 RMS 0.000010525 Search for a local minimum. Step number 12 out of a maximum of 56 on scan point 1 out of 101 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 8 9 10 11 12 DE= -2.28D-06 DEPred=-2.04D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-03 DXNew= 1.3673D+00 1.6609D-02 Trust test= 1.12D+00 RLast= 5.54D-03 DXMaxT set to 8.13D-01 ITU= 1 1 1 1 1 1 -1 0 0 1 1 0 Eigenvalues --- 0.00256 0.01489 0.04259 0.04387 0.05334 Eigenvalues --- 0.05338 0.05400 0.08155 0.11734 0.14928 Eigenvalues --- 0.15684 0.15943 0.16033 0.16224 0.17005 Eigenvalues --- 0.21599 0.26549 0.30863 0.33960 0.34028 Eigenvalues --- 0.34042 0.34084 0.34149 0.34210 0.34321 Eigenvalues --- 0.349751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.69518347D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04424 -0.03317 -0.01929 0.00823 Iteration 1 RMS(Cart)= 0.00014580 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07207 -0.00000 0.00000 -0.00001 -0.00001 2.07206 R2 2.92548 0.00003 0.00014 -0.00003 0.00011 2.92559 R3 2.06988 0.00000 -0.00001 0.00002 0.00001 2.06989 R4 2.06994 -0.00001 -0.00000 -0.00003 -0.00003 2.06991 R5 2.89724 -0.00004 -0.00009 -0.00005 -0.00014 2.89710 R6 2.07334 0.00001 -0.00001 0.00004 0.00003 2.07336 R7 2.07331 0.00002 0.00001 0.00005 0.00006 2.07336 R8 2.07314 0.00001 -0.00001 0.00003 0.00002 2.07315 R9 2.07187 0.00000 0.00001 0.00000 0.00001 2.07188 R10 2.07314 0.00001 0.00001 0.00002 0.00003 2.07317 A1 1.94316 0.00000 0.00005 -0.00005 0.00001 1.94317 A2 1.86842 -0.00001 0.00001 -0.00013 -0.00012 1.86830 A3 1.86805 0.00001 0.00003 0.00011 0.00015 1.86820 A4 1.95437 -0.00000 -0.00006 -0.00001 -0.00007 1.95431 A5 1.95425 0.00000 -0.00002 0.00005 0.00002 1.95428 A6 1.87059 -0.00000 -0.00002 0.00003 0.00001 1.87060 A7 1.97816 0.00001 0.00009 0.00004 0.00013 1.97829 A8 1.91757 -0.00000 0.00010 -0.00007 0.00003 1.91760 A9 1.91760 -0.00000 0.00001 -0.00001 -0.00000 1.91760 A10 1.90074 -0.00000 0.00003 0.00002 0.00005 1.90079 A11 1.90084 -0.00001 -0.00006 0.00004 -0.00001 1.90083 A12 1.84400 -0.00001 -0.00020 -0.00002 -0.00022 1.84377 A13 1.93884 0.00000 -0.00002 0.00003 0.00001 1.93885 A14 1.94685 0.00000 -0.00004 0.00005 0.00000 1.94685 A15 1.93867 0.00002 0.00002 0.00017 0.00019 1.93886 A16 1.88030 -0.00001 0.00000 -0.00008 -0.00007 1.88022 A17 1.87589 -0.00001 0.00004 -0.00012 -0.00008 1.87581 A18 1.88028 -0.00001 0.00001 -0.00007 -0.00006 1.88022 D1 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 D2 -2.13073 0.00000 -0.00018 0.00000 -0.00018 -2.13090 D3 2.13089 0.00001 -0.00000 0.00008 0.00007 2.13097 D4 2.09108 -0.00000 0.00001 -0.00021 -0.00020 2.09088 D5 -0.03965 -0.00001 -0.00017 -0.00021 -0.00037 -0.04003 D6 -2.06122 0.00000 0.00001 -0.00013 -0.00012 -2.06134 D7 -2.09052 -0.00000 -0.00007 -0.00014 -0.00021 -2.09073 D8 2.06194 -0.00001 -0.00025 -0.00014 -0.00039 2.06155 D9 0.04037 0.00000 -0.00007 -0.00007 -0.00014 0.04023 D10 1.04332 0.00000 0.00019 0.00002 0.00021 1.04353 D11 3.14144 -0.00000 0.00015 -0.00003 0.00012 3.14157 D12 -1.04376 0.00000 0.00015 0.00003 0.00018 -1.04358 D13 -3.09979 0.00001 0.00041 -0.00004 0.00037 -3.09942 D14 -1.00166 0.00000 0.00037 -0.00008 0.00029 -1.00138 D15 1.09632 0.00001 0.00036 -0.00002 0.00034 1.09666 D16 -1.09688 -0.00000 0.00016 -0.00003 0.00013 -1.09675 D17 1.00124 -0.00001 0.00012 -0.00008 0.00004 1.00129 D18 3.09923 -0.00000 0.00012 -0.00002 0.00010 3.09933 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.846238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0954 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3351 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.0525 -DE/DX = 0.0 ! ! A3 A(1,2,10) 107.0314 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.9773 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9705 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.1771 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3402 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8685 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8704 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9042 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9104 -DE/DX = 0.0 ! ! A12 A(8,3,11) 105.6532 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0872 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5462 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0779 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7332 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4805 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7319 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) -122.0816 -DE/DX = 0.0 ! ! D3 D(1,2,3,11) 122.0912 -DE/DX = 0.0 ! ! D4 D(9,2,3,4) 119.8098 -DE/DX = 0.0 ! ! D5 D(9,2,3,8) -2.2719 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -118.0991 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -119.778 -DE/DX = 0.0 ! ! D8 D(10,2,3,8) 118.1403 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 2.3131 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.7777 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) 179.9914 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.8029 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -177.6048 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.3911 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.8146 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.8467 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.367 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.5727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592864 RMS(Int)= 0.00730988 Iteration 2 RMS(Cart)= 0.00005652 RMS(Int)= 0.00730971 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00730971 Iteration 1 RMS(Cart)= 0.00369143 RMS(Int)= 0.00455135 Iteration 2 RMS(Cart)= 0.00229850 RMS(Int)= 0.00505783 Iteration 3 RMS(Cart)= 0.00143112 RMS(Int)= 0.00579043 Iteration 4 RMS(Cart)= 0.00089104 RMS(Int)= 0.00635479 Iteration 5 RMS(Cart)= 0.00055477 RMS(Int)= 0.00673720 Iteration 6 RMS(Cart)= 0.00034540 RMS(Int)= 0.00698522 Iteration 7 RMS(Cart)= 0.00021505 RMS(Int)= 0.00714306 Iteration 8 RMS(Cart)= 0.00013389 RMS(Int)= 0.00724257 Iteration 9 RMS(Cart)= 0.00008336 RMS(Int)= 0.00730498 Iteration 10 RMS(Cart)= 0.00005190 RMS(Int)= 0.00734401 Iteration 11 RMS(Cart)= 0.00003231 RMS(Int)= 0.00736837 Iteration 12 RMS(Cart)= 0.00002012 RMS(Int)= 0.00738357 Iteration 13 RMS(Cart)= 0.00001253 RMS(Int)= 0.00739304 Iteration 14 RMS(Cart)= 0.00000780 RMS(Int)= 0.00739894 Iteration 15 RMS(Cart)= 0.00000486 RMS(Int)= 0.00740261 Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.00740490 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00740632 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00740721 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00740776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007268 0.328636 0.034196 2 6 0 0.004077 0.149987 1.116102 3 6 0 1.429434 -0.147037 1.642359 4 6 0 2.511088 -0.036852 0.561509 5 1 0 2.529565 0.968425 0.122594 6 1 0 3.508555 -0.242206 0.967664 7 1 0 2.329046 -0.748737 -0.253147 8 1 0 1.455599 -1.141642 2.104850 9 1 0 -0.663691 -0.703823 1.273802 10 1 0 -0.455411 1.014844 1.606710 11 1 0 1.686794 0.558244 2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096562 0.000000 3 C 2.198866 1.548164 0.000000 4 C 2.584716 2.574410 1.533085 0.000000 5 H 2.603676 2.834606 2.182711 1.097073 0.000000 6 H 3.668274 3.529478 2.187924 1.096391 1.771494 7 H 2.575646 2.843947 2.182725 1.097080 1.769190 8 H 2.923523 2.180102 1.097188 2.171754 3.087899 9 H 1.747221 1.095342 2.197047 3.321360 3.783989 10 H 1.777007 1.095355 2.214471 3.316418 3.333892 11 H 2.945043 2.181156 1.097188 2.138126 2.502059 6 7 8 9 10 6 H 0.000000 7 H 1.771495 0.000000 8 H 2.513325 2.545080 0.000000 9 H 4.208853 3.360069 2.318128 0.000000 10 H 4.207325 3.784507 2.924130 1.762960 0.000000 11 H 2.476805 3.063820 1.748440 2.912621 2.344357 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4322903 8.2428293 7.3125550 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9814599384 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000541 0.009641 -0.000466 Rot= 0.999999 -0.001585 0.000099 0.000540 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139116007 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000375227 0.002535122 0.000448022 2 6 -0.000604382 -0.004441897 -0.000837045 3 6 0.000531669 0.004410932 0.000855911 4 6 -0.000272113 -0.002455146 -0.000546518 5 1 -0.000286308 -0.000058640 0.000288907 6 1 0.000001692 -0.000036378 -0.000012805 7 1 0.000285857 0.000012825 -0.000306028 8 1 0.001271246 -0.000170509 -0.001339895 9 1 -0.000811305 0.000156161 0.001333004 10 1 0.000862100 0.000423994 -0.001161323 11 1 -0.001353684 -0.000376464 0.001277770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441897 RMS 0.001420213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195783 RMS 0.000731757 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.01493 0.04261 0.04377 0.05336 Eigenvalues --- 0.05351 0.05399 0.08152 0.11739 0.14938 Eigenvalues --- 0.15679 0.15943 0.16034 0.16224 0.17007 Eigenvalues --- 0.21543 0.26560 0.30856 0.33960 0.34028 Eigenvalues --- 0.34042 0.34084 0.34149 0.34210 0.34321 Eigenvalues --- 0.349761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.54555855D-04 EMin= 2.55757082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01603817 RMS(Int)= 0.00025552 Iteration 2 RMS(Cart)= 0.00026105 RMS(Int)= 0.00006327 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006327 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07220 -0.00003 0.00000 -0.00023 -0.00023 2.07197 R2 2.92561 -0.00002 0.00000 0.00043 0.00043 2.92603 R3 2.06990 0.00056 0.00000 0.00163 0.00163 2.07153 R4 2.06992 -0.00055 0.00000 -0.00160 -0.00160 2.06832 R5 2.89711 0.00003 0.00000 0.00110 0.00110 2.89821 R6 2.07338 -0.00038 0.00000 -0.00096 -0.00096 2.07243 R7 2.07338 0.00037 0.00000 0.00096 0.00096 2.07435 R8 2.07317 -0.00017 0.00000 -0.00041 -0.00041 2.07275 R9 2.07188 0.00000 0.00000 -0.00007 -0.00007 2.07181 R10 2.07318 0.00017 0.00000 0.00022 0.00022 2.07340 A1 1.94331 -0.00001 0.00000 -0.00033 -0.00048 1.94283 A2 1.84504 0.00104 0.00000 0.01811 0.01798 1.86302 A3 1.89073 -0.00095 0.00000 -0.01774 -0.01789 1.87283 A4 1.94206 0.00079 0.00000 0.01176 0.01171 1.95377 A5 1.96649 -0.00078 0.00000 -0.01098 -0.01104 1.95544 A6 1.87050 -0.00002 0.00000 0.00036 0.00041 1.87091 A7 1.97810 0.00004 0.00000 0.00138 0.00127 1.97937 A8 1.91682 0.00095 0.00000 -0.00161 -0.00172 1.91509 A9 1.91826 -0.00096 0.00000 -0.00088 -0.00101 1.91725 A10 1.92358 -0.00176 0.00000 -0.02126 -0.02124 1.90233 A11 1.87803 0.00175 0.00000 0.02123 0.02125 1.89928 A12 1.84390 -0.00003 0.00000 0.00160 0.00173 1.84564 A13 1.93885 -0.00065 0.00000 -0.00421 -0.00421 1.93464 A14 1.94685 0.00001 0.00000 0.00016 0.00016 1.94700 A15 1.93886 0.00066 0.00000 0.00512 0.00512 1.94399 A16 1.88022 0.00023 0.00000 -0.00011 -0.00012 1.88011 A17 1.87581 -0.00001 0.00000 -0.00055 -0.00055 1.87526 A18 1.88022 -0.00024 0.00000 -0.00048 -0.00048 1.87973 D1 0.06283 -0.00220 0.00000 0.00000 0.00001 0.06283 D2 -2.09698 -0.00065 0.00000 0.02800 0.02801 -2.06897 D3 2.16480 -0.00062 0.00000 0.02749 0.02749 2.19229 D4 2.11629 -0.00039 0.00000 0.03005 0.03010 2.14639 D5 -0.04352 0.00116 0.00000 0.05805 0.05810 0.01458 D6 -2.06492 0.00119 0.00000 0.05755 0.05758 -2.00734 D7 -2.06558 -0.00039 0.00000 0.03125 0.03120 -2.03438 D8 2.05780 0.00116 0.00000 0.05925 0.05920 2.11700 D9 0.03640 0.00119 0.00000 0.05874 0.05868 0.09507 D10 1.03303 0.00009 0.00000 0.00941 0.00941 1.04244 D11 3.13106 -0.00006 0.00000 0.00651 0.00651 3.13757 D12 -1.05409 0.00010 0.00000 0.00950 0.00951 -1.04458 D13 -3.09405 0.00003 0.00000 -0.00788 -0.00781 -3.10186 D14 -0.99601 -0.00013 0.00000 -0.01078 -0.01071 -1.00672 D15 1.10202 0.00003 0.00000 -0.00779 -0.00771 1.09431 D16 -1.09161 0.00005 0.00000 -0.00530 -0.00538 -1.09699 D17 1.00643 -0.00011 0.00000 -0.00821 -0.00828 0.99814 D18 3.10446 0.00005 0.00000 -0.00521 -0.00528 3.09918 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.050107 0.001800 NO RMS Displacement 0.016036 0.001200 NO Predicted change in Energy=-1.808920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.004751 0.315032 0.032686 2 6 0 0.002467 0.142670 1.115492 3 6 0 1.429769 -0.144172 1.642786 4 6 0 2.512098 -0.035131 0.561670 5 1 0 2.529000 0.971516 0.126392 6 1 0 3.509532 -0.239741 0.968180 7 1 0 2.333323 -0.744219 -0.256298 8 1 0 1.466487 -1.147174 2.084770 9 1 0 -0.678754 -0.696046 1.300317 10 1 0 -0.438744 1.027415 1.585074 11 1 0 1.672394 0.549692 2.458033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096441 0.000000 3 C 2.198629 1.548389 0.000000 4 C 2.586354 2.576156 1.533668 0.000000 5 H 2.609902 2.837018 2.180027 1.096855 0.000000 6 H 3.669661 3.530927 2.188524 1.096353 1.771212 7 H 2.574446 2.846273 2.187004 1.097196 1.768753 8 H 2.913035 2.178659 1.096682 2.156334 3.074578 9 H 1.759644 1.096205 2.206291 3.341248 3.801124 10 H 1.764677 1.094508 2.206193 3.299064 3.307322 11 H 2.952695 2.180995 1.097698 2.154834 2.519575 6 7 8 9 10 6 H 0.000000 7 H 1.771246 0.000000 8 H 2.498848 2.528711 0.000000 9 H 4.226140 3.390867 2.328292 0.000000 10 H 4.192269 3.770105 2.934015 1.763238 0.000000 11 H 2.493580 3.078738 1.749593 2.901734 2.333919 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4518385 8.2331184 7.3062563 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9638859165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000170 -0.006634 -0.000356 Rot= 1.000000 0.000387 0.000069 -0.000818 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139323863 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042454 0.000361113 -0.000004566 2 6 -0.000028407 -0.001346046 -0.000407261 3 6 -0.000111339 -0.000042318 -0.000252585 4 6 -0.000184230 0.000562142 0.000224260 5 1 0.000247210 0.000111791 -0.000262542 6 1 -0.000005565 0.000019523 0.000071627 7 1 -0.000336771 -0.000068919 0.000319275 8 1 0.000311915 -0.000269970 0.000100972 9 1 0.000281242 0.000485770 0.000460335 10 1 -0.000061876 0.000617285 -0.000180206 11 1 -0.000154634 -0.000430371 -0.000069310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346046 RMS 0.000360797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730304 RMS 0.000246659 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-1.81D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.3673D+00 4.1902D-01 Trust test= 1.15D+00 RLast= 1.40D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.01185 0.04082 0.04366 0.05332 Eigenvalues --- 0.05385 0.05414 0.08171 0.11652 0.14964 Eigenvalues --- 0.15729 0.15996 0.16049 0.16988 0.17253 Eigenvalues --- 0.21670 0.26605 0.30872 0.33998 0.34028 Eigenvalues --- 0.34082 0.34148 0.34210 0.34276 0.34788 Eigenvalues --- 0.352351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01331380D-05 EMin= 2.54889511D-03 Quartic linear search produced a step of 0.20781. Iteration 1 RMS(Cart)= 0.00640041 RMS(Int)= 0.00003752 Iteration 2 RMS(Cart)= 0.00002995 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002001 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07197 0.00006 -0.00005 0.00014 0.00009 2.07206 R2 2.92603 -0.00015 0.00009 -0.00075 -0.00066 2.92537 R3 2.07153 -0.00047 0.00034 -0.00179 -0.00146 2.07007 R4 2.06832 0.00045 -0.00033 0.00178 0.00145 2.06977 R5 2.89821 -0.00040 0.00023 -0.00169 -0.00146 2.89675 R6 2.07243 0.00030 -0.00020 0.00134 0.00114 2.07357 R7 2.07435 -0.00036 0.00020 -0.00121 -0.00101 2.07334 R8 2.07275 0.00021 -0.00009 0.00085 0.00076 2.07352 R9 2.07181 0.00002 -0.00001 0.00007 0.00005 2.07186 R10 2.07340 -0.00014 0.00005 -0.00057 -0.00052 2.07288 A1 1.94283 0.00004 -0.00010 0.00043 0.00028 1.94311 A2 1.86302 0.00032 0.00374 0.00591 0.00960 1.87261 A3 1.87283 -0.00027 -0.00372 -0.00535 -0.00913 1.86371 A4 1.95377 -0.00015 0.00243 0.00071 0.00312 1.95689 A5 1.95544 0.00002 -0.00229 -0.00145 -0.00376 1.95168 A6 1.87091 0.00003 0.00008 -0.00018 -0.00008 1.87083 A7 1.97937 -0.00031 0.00026 -0.00170 -0.00147 1.97790 A8 1.91509 0.00031 -0.00036 0.00200 0.00161 1.91670 A9 1.91725 0.00004 -0.00021 0.00090 0.00066 1.91791 A10 1.90233 -0.00001 -0.00441 0.00016 -0.00425 1.89808 A11 1.89928 0.00012 0.00442 0.00012 0.00454 1.90382 A12 1.84564 -0.00014 0.00036 -0.00148 -0.00108 1.84455 A13 1.93464 0.00060 -0.00088 0.00579 0.00492 1.93956 A14 1.94700 -0.00006 0.00003 -0.00031 -0.00028 1.94672 A15 1.94399 -0.00073 0.00106 -0.00686 -0.00580 1.93819 A16 1.88011 -0.00017 -0.00002 0.00018 0.00015 1.88026 A17 1.87526 0.00008 -0.00011 0.00060 0.00050 1.87576 A18 1.87973 0.00030 -0.00010 0.00071 0.00060 1.88033 D1 0.06283 -0.00006 0.00000 0.00000 0.00000 0.06284 D2 -2.06897 -0.00007 0.00582 -0.00049 0.00533 -2.06364 D3 2.19229 -0.00010 0.00571 -0.00037 0.00534 2.19763 D4 2.14639 0.00028 0.00626 0.00829 0.01457 2.16096 D5 0.01458 0.00027 0.01207 0.00780 0.01990 0.03448 D6 -2.00734 0.00024 0.01197 0.00792 0.01990 -1.98744 D7 -2.03438 0.00023 0.00648 0.00754 0.01400 -2.02038 D8 2.11700 0.00023 0.01230 0.00705 0.01933 2.13633 D9 0.09507 0.00019 0.01219 0.00717 0.01934 0.11441 D10 1.04244 -0.00014 0.00196 -0.00811 -0.00615 1.03628 D11 3.13757 0.00001 0.00135 -0.00416 -0.00281 3.13476 D12 -1.04458 -0.00015 0.00198 -0.00819 -0.00621 -1.05079 D13 -3.10186 0.00004 -0.00162 -0.00659 -0.00819 -3.11005 D14 -1.00672 0.00019 -0.00223 -0.00264 -0.00485 -1.01157 D15 1.09431 0.00003 -0.00160 -0.00667 -0.00825 1.08606 D16 -1.09699 -0.00006 -0.00112 -0.00819 -0.00933 -1.10632 D17 0.99814 0.00009 -0.00172 -0.00424 -0.00598 0.99216 D18 3.09918 -0.00008 -0.00110 -0.00827 -0.00939 3.08979 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.014444 0.001800 NO RMS Displacement 0.006403 0.001200 NO Predicted change in Energy=-2.144823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006186 0.314485 0.031904 2 6 0 0.003014 0.139805 1.114384 3 6 0 1.429738 -0.145786 1.642892 4 6 0 2.511232 -0.032277 0.562496 5 1 0 2.526059 0.972449 0.121723 6 1 0 3.509305 -0.233158 0.969375 7 1 0 2.332078 -0.746142 -0.250852 8 1 0 1.470593 -1.152047 2.078554 9 1 0 -0.682818 -0.692145 1.307960 10 1 0 -0.431683 1.032129 1.577445 11 1 0 1.668617 0.542527 2.463219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096488 0.000000 3 C 2.198552 1.548039 0.000000 4 C 2.583994 2.573975 1.532896 0.000000 5 H 2.605905 2.836269 2.183191 1.097258 0.000000 6 H 3.667507 3.529052 2.187660 1.096382 1.771659 7 H 2.571897 2.841357 2.181951 1.096920 1.769179 8 H 2.912727 2.179976 1.097284 2.152962 3.075171 9 H 1.765319 1.095435 2.207619 3.345609 3.804592 10 H 1.759386 1.095276 2.203781 3.289959 3.297108 11 H 2.954144 2.180773 1.097166 2.157115 2.530344 6 7 8 9 10 6 H 0.000000 7 H 1.771432 0.000000 8 H 2.496193 2.516555 0.000000 9 H 4.230745 3.394468 2.332918 0.000000 10 H 4.183549 3.760757 2.939453 1.763182 0.000000 11 H 2.494271 3.076854 1.748931 2.896253 2.331429 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4292516 8.2460056 7.3146037 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9875711450 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000385 -0.001556 -0.000688 Rot= 1.000000 -0.000241 0.000127 -0.000394 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139345569 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096946 -0.000754813 -0.000132380 2 6 0.000114105 0.000885949 0.000139114 3 6 -0.000235545 -0.000872064 -0.000215618 4 6 0.000124326 0.000609605 0.000107292 5 1 0.000061910 -0.000064412 0.000029945 6 1 0.000020264 0.000026851 -0.000015991 7 1 -0.000051265 -0.000024558 -0.000036943 8 1 0.000017136 0.000024655 0.000032757 9 1 0.000136978 0.000123470 0.000007158 10 1 -0.000100162 0.000135579 0.000072926 11 1 0.000009198 -0.000090263 0.000011740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885949 RMS 0.000289618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560407 RMS 0.000143542 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-05 DEPred=-2.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 1.3673D+00 1.5795D-01 Trust test= 1.01D+00 RLast= 5.26D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.01120 0.04226 0.04358 0.05332 Eigenvalues --- 0.05379 0.05446 0.08158 0.11650 0.14960 Eigenvalues --- 0.15730 0.15993 0.16055 0.16918 0.17065 Eigenvalues --- 0.21745 0.26721 0.30876 0.34001 0.34030 Eigenvalues --- 0.34090 0.34177 0.34210 0.34246 0.34699 Eigenvalues --- 0.349941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07286165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95174 0.04826 Iteration 1 RMS(Cart)= 0.00204298 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07206 0.00001 -0.00000 0.00000 -0.00000 2.07206 R2 2.92537 -0.00001 0.00003 -0.00014 -0.00011 2.92526 R3 2.07007 -0.00018 0.00007 -0.00061 -0.00054 2.06953 R4 2.06977 0.00018 -0.00007 0.00064 0.00057 2.07034 R5 2.89675 0.00009 0.00007 0.00049 0.00056 2.89731 R6 2.07357 -0.00001 -0.00005 0.00006 0.00000 2.07357 R7 2.07334 -0.00005 0.00005 -0.00017 -0.00013 2.07322 R8 2.07352 -0.00007 -0.00004 -0.00017 -0.00021 2.07331 R9 2.07186 0.00001 -0.00000 0.00002 0.00002 2.07188 R10 2.07288 0.00005 0.00003 0.00010 0.00013 2.07301 A1 1.94311 -0.00000 -0.00001 -0.00000 -0.00002 1.94309 A2 1.87261 -0.00017 -0.00046 0.00089 0.00043 1.87304 A3 1.86371 0.00020 0.00044 -0.00056 -0.00012 1.86358 A4 1.95689 -0.00018 -0.00015 -0.00023 -0.00038 1.95651 A5 1.95168 0.00016 0.00018 0.00008 0.00027 1.95195 A6 1.87083 -0.00000 0.00000 -0.00016 -0.00016 1.87067 A7 1.97790 0.00003 0.00007 0.00039 0.00047 1.97836 A8 1.91670 -0.00002 -0.00008 -0.00025 -0.00032 1.91638 A9 1.91791 0.00003 -0.00003 0.00064 0.00060 1.91851 A10 1.89808 0.00019 0.00021 -0.00070 -0.00050 1.89758 A11 1.90382 -0.00021 -0.00022 0.00066 0.00044 1.90426 A12 1.84455 -0.00003 0.00005 -0.00084 -0.00079 1.84377 A13 1.93956 0.00006 -0.00024 0.00080 0.00056 1.94012 A14 1.94672 0.00003 0.00001 0.00025 0.00026 1.94698 A15 1.93819 -0.00006 0.00028 -0.00066 -0.00038 1.93781 A16 1.88026 -0.00006 -0.00001 -0.00050 -0.00051 1.87975 A17 1.87576 -0.00000 -0.00002 -0.00005 -0.00007 1.87569 A18 1.88033 0.00002 -0.00003 0.00013 0.00011 1.88043 D1 0.06284 0.00056 -0.00000 0.00000 -0.00000 0.06283 D2 -2.06364 0.00031 -0.00026 0.00081 0.00055 -2.06309 D3 2.19763 0.00034 -0.00026 0.00160 0.00134 2.19897 D4 2.16096 0.00022 -0.00070 0.00098 0.00027 2.16123 D5 0.03448 -0.00004 -0.00096 0.00179 0.00083 0.03531 D6 -1.98744 -0.00001 -0.00096 0.00258 0.00162 -1.98582 D7 -2.02038 0.00020 -0.00068 0.00066 -0.00001 -2.02039 D8 2.13633 -0.00005 -0.00093 0.00147 0.00054 2.13687 D9 0.11441 -0.00002 -0.00093 0.00226 0.00133 0.11574 D10 1.03628 -0.00006 0.00030 0.00448 0.00478 1.04106 D11 3.13476 -0.00007 0.00014 0.00455 0.00469 3.13945 D12 -1.05079 -0.00006 0.00030 0.00444 0.00475 -1.04604 D13 -3.11005 0.00007 0.00040 0.00392 0.00432 -3.10574 D14 -1.01157 0.00006 0.00023 0.00400 0.00423 -1.00734 D15 1.08606 0.00007 0.00040 0.00389 0.00429 1.09035 D16 -1.10632 0.00003 0.00045 0.00290 0.00335 -1.10297 D17 0.99216 0.00002 0.00029 0.00298 0.00327 0.99543 D18 3.08979 0.00003 0.00045 0.00287 0.00332 3.09312 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006770 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-5.347332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005570 0.312676 0.031599 2 6 0 0.002654 0.139195 1.114271 3 6 0 1.429589 -0.144850 1.642867 4 6 0 2.511557 -0.031964 0.562462 5 1 0 2.529641 0.973418 0.123582 6 1 0 3.509214 -0.236411 0.968610 7 1 0 2.330037 -0.743727 -0.252294 8 1 0 1.470980 -1.150864 2.079052 9 1 0 -0.682177 -0.692875 1.309248 10 1 0 -0.432936 1.031942 1.576387 11 1 0 1.668193 0.543302 2.463319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096487 0.000000 3 C 2.198487 1.547979 0.000000 4 C 2.584679 2.574565 1.533190 0.000000 5 H 2.610743 2.839553 2.183773 1.097149 0.000000 6 H 3.668107 3.529627 2.188115 1.096392 1.771249 7 H 2.568994 2.839677 2.181993 1.096988 1.769099 8 H 2.912291 2.179688 1.097286 2.152855 3.075256 9 H 1.765365 1.095148 2.207077 3.345807 3.807638 10 H 1.759546 1.095575 2.204145 3.290893 3.300141 11 H 2.954787 2.181113 1.097099 2.157650 2.530111 6 7 8 9 10 6 H 0.000000 7 H 1.771563 0.000000 8 H 2.494735 2.517719 0.000000 9 H 4.229911 3.393291 2.332045 0.000000 10 H 4.185530 3.759134 2.939763 1.763088 0.000000 11 H 2.496291 3.077179 1.748358 2.895557 2.332414 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4360644 8.2427331 7.3121737 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9815140752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000000 -0.000601 -0.000149 Rot= 1.000000 0.000088 0.000017 -0.000095 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139346006 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000111595 -0.000772499 -0.000130444 2 6 0.000172576 0.001222395 0.000196108 3 6 -0.000080145 -0.000997301 -0.000240392 4 6 0.000025283 0.000565408 0.000155250 5 1 -0.000009099 0.000005962 0.000003139 6 1 -0.000008873 0.000004510 0.000019298 7 1 -0.000015943 -0.000011808 0.000005041 8 1 0.000003971 -0.000008719 0.000000851 9 1 0.000012791 -0.000007902 0.000000940 10 1 -0.000001348 -0.000004845 -0.000000106 11 1 0.000012382 0.000004800 -0.000009685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222395 RMS 0.000329995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581713 RMS 0.000140623 Search for a local minimum. Step number 4 out of a maximum of 56 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.37D-07 DEPred=-5.35D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.29D-02 DXMaxT set to 8.13D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00294 0.01162 0.04207 0.04370 0.05315 Eigenvalues --- 0.05379 0.05446 0.08147 0.11625 0.14967 Eigenvalues --- 0.15495 0.15940 0.16267 0.16538 0.17113 Eigenvalues --- 0.21957 0.27888 0.30815 0.33659 0.34010 Eigenvalues --- 0.34090 0.34122 0.34223 0.34258 0.34773 Eigenvalues --- 0.349281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.05247843D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79739 0.19948 0.00313 Iteration 1 RMS(Cart)= 0.00041224 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07206 0.00001 0.00000 0.00002 0.00002 2.07208 R2 2.92526 -0.00001 0.00002 -0.00004 -0.00002 2.92524 R3 2.06953 -0.00000 0.00011 -0.00013 -0.00002 2.06951 R4 2.07034 -0.00000 -0.00012 0.00012 0.00000 2.07034 R5 2.89731 -0.00009 -0.00011 -0.00021 -0.00032 2.89699 R6 2.07357 0.00001 -0.00000 0.00002 0.00002 2.07358 R7 2.07322 -0.00000 0.00003 -0.00002 0.00001 2.07322 R8 2.07331 0.00000 0.00004 -0.00004 -0.00000 2.07331 R9 2.07188 -0.00000 -0.00000 0.00000 -0.00000 2.07188 R10 2.07301 0.00001 -0.00002 0.00006 0.00003 2.07304 A1 1.94309 0.00001 0.00000 0.00006 0.00006 1.94315 A2 1.87304 -0.00020 -0.00012 0.00006 -0.00006 1.87299 A3 1.86358 0.00021 0.00005 0.00003 0.00008 1.86367 A4 1.95651 -0.00013 0.00007 -0.00025 -0.00019 1.95633 A5 1.95195 0.00012 -0.00004 0.00012 0.00008 1.95203 A6 1.87067 0.00001 0.00003 -0.00001 0.00003 1.87069 A7 1.97836 -0.00002 -0.00009 -0.00004 -0.00013 1.97823 A8 1.91638 0.00001 0.00006 0.00003 0.00010 1.91647 A9 1.91851 0.00002 -0.00012 0.00015 0.00002 1.91853 A10 1.89758 0.00021 0.00011 -0.00005 0.00007 1.89765 A11 1.90426 -0.00021 -0.00010 0.00001 -0.00009 1.90418 A12 1.84377 -0.00000 0.00016 -0.00011 0.00005 1.84382 A13 1.94012 -0.00001 -0.00013 0.00005 -0.00008 1.94004 A14 1.94698 -0.00002 -0.00005 -0.00007 -0.00012 1.94686 A15 1.93781 -0.00002 0.00009 -0.00018 -0.00009 1.93773 A16 1.87975 0.00001 0.00010 -0.00003 0.00007 1.87982 A17 1.87569 0.00001 0.00001 0.00008 0.00010 1.87579 A18 1.88043 0.00002 -0.00002 0.00016 0.00013 1.88057 D1 0.06283 0.00058 0.00000 0.00000 -0.00000 0.06283 D2 -2.06309 0.00032 -0.00013 0.00006 -0.00006 -2.06315 D3 2.19897 0.00030 -0.00029 0.00010 -0.00019 2.19878 D4 2.16123 0.00023 -0.00010 -0.00006 -0.00016 2.16107 D5 0.03531 -0.00003 -0.00023 0.00001 -0.00022 0.03508 D6 -1.98582 -0.00004 -0.00039 0.00004 -0.00035 -1.98617 D7 -2.02039 0.00023 -0.00004 -0.00016 -0.00020 -2.02059 D8 2.13687 -0.00003 -0.00017 -0.00010 -0.00027 2.13660 D9 0.11574 -0.00005 -0.00033 -0.00006 -0.00039 0.11535 D10 1.04106 -0.00010 -0.00095 0.00006 -0.00089 1.04017 D11 3.13945 -0.00010 -0.00094 0.00001 -0.00093 3.13852 D12 -1.04604 -0.00010 -0.00094 0.00004 -0.00090 -1.04695 D13 -3.10574 0.00005 -0.00085 0.00004 -0.00081 -3.10654 D14 -1.00734 0.00005 -0.00084 -0.00001 -0.00085 -1.00819 D15 1.09035 0.00005 -0.00084 0.00002 -0.00082 1.08953 D16 -1.10297 0.00005 -0.00065 -0.00011 -0.00076 -1.10373 D17 0.99543 0.00005 -0.00064 -0.00016 -0.00080 0.99462 D18 3.09312 0.00005 -0.00064 -0.00013 -0.00077 3.09234 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-3.913663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.548 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5332 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3308 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.3174 -DE/DX = -0.0002 ! ! A3 A(1,2,10) 106.7755 -DE/DX = 0.0002 ! ! A4 A(3,2,9) 112.0999 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 111.8383 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.1813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3518 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8003 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9226 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7236 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 109.1063 -DE/DX = -0.0002 ! ! A12 A(8,3,11) 105.6401 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1608 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5538 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0286 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7016 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.469 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.741 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.6001 -DE/DX = 0.0006 ! ! D2 D(1,2,3,8) -118.2063 -DE/DX = 0.0003 ! ! D3 D(1,2,3,11) 125.9916 -DE/DX = 0.0003 ! ! D4 D(9,2,3,4) 123.8295 -DE/DX = 0.0002 ! ! D5 D(9,2,3,8) 2.023 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -113.7791 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -115.7599 -DE/DX = 0.0002 ! ! D8 D(10,2,3,8) 122.4337 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 6.6316 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.6483 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.8773 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -59.9339 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -177.9456 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.7166 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.4722 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -63.1953 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.0337 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.2225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592972 RMS(Int)= 0.00730999 Iteration 2 RMS(Cart)= 0.00005650 RMS(Int)= 0.00730982 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00730982 Iteration 1 RMS(Cart)= 0.00369236 RMS(Int)= 0.00455147 Iteration 2 RMS(Cart)= 0.00229923 RMS(Int)= 0.00505797 Iteration 3 RMS(Cart)= 0.00143167 RMS(Int)= 0.00579061 Iteration 4 RMS(Cart)= 0.00089143 RMS(Int)= 0.00635502 Iteration 5 RMS(Cart)= 0.00055504 RMS(Int)= 0.00673748 Iteration 6 RMS(Cart)= 0.00034559 RMS(Int)= 0.00698555 Iteration 7 RMS(Cart)= 0.00021518 RMS(Int)= 0.00714342 Iteration 8 RMS(Cart)= 0.00013397 RMS(Int)= 0.00724296 Iteration 9 RMS(Cart)= 0.00008342 RMS(Int)= 0.00730538 Iteration 10 RMS(Cart)= 0.00005194 RMS(Int)= 0.00734443 Iteration 11 RMS(Cart)= 0.00003234 RMS(Int)= 0.00736880 Iteration 12 RMS(Cart)= 0.00002013 RMS(Int)= 0.00738400 Iteration 13 RMS(Cart)= 0.00001254 RMS(Int)= 0.00739348 Iteration 14 RMS(Cart)= 0.00000781 RMS(Int)= 0.00739938 Iteration 15 RMS(Cart)= 0.00000486 RMS(Int)= 0.00740306 Iteration 16 RMS(Cart)= 0.00000303 RMS(Int)= 0.00740535 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00740677 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00740766 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00740821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000519 0.278236 0.026409 2 6 0 0.003833 0.146454 1.115028 3 6 0 1.428373 -0.155446 1.640178 4 6 0 2.512252 -0.027316 0.563626 5 1 0 2.528467 0.983079 0.136324 6 1 0 3.509533 -0.233649 0.969742 7 1 0 2.334379 -0.730290 -0.259555 8 1 0 1.455510 -1.158892 2.083389 9 1 0 -0.681823 -0.682195 1.321329 10 1 0 -0.429127 1.045138 1.568032 11 1 0 1.681443 0.534720 2.454599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096574 0.000000 3 C 2.198650 1.547979 0.000000 4 C 2.587660 2.574180 1.533028 0.000000 5 H 2.627671 2.834003 2.183579 1.097155 0.000000 6 H 3.670473 3.529238 2.187882 1.096391 1.771300 7 H 2.559424 2.844222 2.181805 1.097013 1.769187 8 H 2.901125 2.179224 1.097304 2.169527 3.087124 9 H 1.750263 1.095146 2.198194 3.347401 3.805697 10 H 1.774385 1.095582 2.212897 3.287962 3.286487 11 H 2.964943 2.181645 1.097112 2.140539 2.508560 6 7 8 9 10 6 H 0.000000 7 H 1.771669 0.000000 8 H 2.513025 2.538798 0.000000 9 H 4.229926 3.405727 2.318656 0.000000 10 H 4.184052 3.758880 2.945369 1.763065 0.000000 11 H 2.477318 3.064834 1.748474 2.889673 2.345428 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4325172 8.2434758 7.3137652 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9837632380 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000806 0.009832 -0.000879 Rot= 0.999999 -0.001601 0.000133 0.000563 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139257778 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000327568 0.001783412 0.000237314 2 6 -0.000506937 -0.003300589 -0.000414487 3 6 0.000396385 0.003455208 0.000651898 4 6 -0.000193740 -0.001904198 -0.000466828 5 1 -0.000288168 -0.000062274 0.000286023 6 1 0.000001190 -0.000037075 -0.000013957 7 1 0.000284054 0.000021564 -0.000302423 8 1 0.001261150 -0.000145851 -0.001354104 9 1 -0.000785095 0.000234216 0.001324076 10 1 0.000870421 0.000345341 -0.001199273 11 1 -0.001366828 -0.000389753 0.001251760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455208 RMS 0.001143939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632006 RMS 0.000641166 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01161 0.04177 0.04389 0.05323 Eigenvalues --- 0.05380 0.05446 0.08145 0.11619 0.14976 Eigenvalues --- 0.15499 0.15943 0.16267 0.16536 0.17105 Eigenvalues --- 0.21900 0.27887 0.30811 0.33658 0.34010 Eigenvalues --- 0.34089 0.34122 0.34223 0.34258 0.34770 Eigenvalues --- 0.349281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.40677569D-04 EMin= 2.94373572D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02043054 RMS(Int)= 0.00042238 Iteration 2 RMS(Cart)= 0.00042711 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009818 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07223 -0.00002 0.00000 0.00002 0.00002 2.07224 R2 2.92526 -0.00008 0.00000 -0.00066 -0.00066 2.92460 R3 2.06953 0.00056 0.00000 -0.00079 -0.00079 2.06874 R4 2.07035 -0.00056 0.00000 0.00073 0.00073 2.07108 R5 2.89700 0.00004 0.00000 -0.00123 -0.00123 2.89578 R6 2.07360 -0.00038 0.00000 0.00015 0.00015 2.07376 R7 2.07324 0.00037 0.00000 -0.00017 -0.00017 2.07308 R8 2.07332 -0.00017 0.00000 -0.00011 -0.00011 2.07321 R9 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R10 2.07305 0.00017 0.00000 0.00019 0.00019 2.07324 A1 1.94322 -0.00004 0.00000 -0.00002 -0.00029 1.94294 A2 1.84986 0.00084 0.00000 0.02702 0.02679 1.87665 A3 1.88634 -0.00075 0.00000 -0.02565 -0.02591 1.86044 A4 1.94409 0.00068 0.00000 0.01277 0.01268 1.95677 A5 1.96425 -0.00067 0.00000 -0.01317 -0.01327 1.95097 A6 1.87063 -0.00001 0.00000 0.00041 0.00047 1.87110 A7 1.97807 0.00002 0.00000 -0.00002 -0.00018 1.97789 A8 1.91573 0.00094 0.00000 0.00022 0.00004 1.91577 A9 1.91923 -0.00096 0.00000 0.00055 0.00037 1.91960 A10 1.92046 -0.00155 0.00000 -0.02544 -0.02542 1.89505 A11 1.88140 0.00155 0.00000 0.02540 0.02542 1.90682 A12 1.84391 -0.00001 0.00000 -0.00035 -0.00016 1.84374 A13 1.94005 -0.00065 0.00000 0.00077 0.00077 1.94081 A14 1.94686 0.00001 0.00000 -0.00035 -0.00035 1.94651 A15 1.93773 0.00066 0.00000 -0.00144 -0.00144 1.93628 A16 1.87982 0.00023 0.00000 -0.00045 -0.00045 1.87937 A17 1.87579 -0.00001 0.00000 0.00042 0.00042 1.87621 A18 1.88057 -0.00024 0.00000 0.00112 0.00112 1.88169 D1 0.12566 -0.00163 0.00000 0.00000 0.00001 0.12566 D2 -2.02924 -0.00034 0.00000 0.03300 0.03302 -1.99622 D3 2.23262 -0.00032 0.00000 0.03298 0.03297 2.26559 D4 2.18644 -0.00016 0.00000 0.04225 0.04232 2.22876 D5 0.03154 0.00113 0.00000 0.07524 0.07533 0.10687 D6 -1.98979 0.00115 0.00000 0.07523 0.07529 -1.91450 D7 -1.99539 -0.00016 0.00000 0.04266 0.04258 -1.95281 D8 2.13290 0.00113 0.00000 0.07566 0.07559 2.20849 D9 0.11157 0.00116 0.00000 0.07564 0.07555 0.18711 D10 1.02967 -0.00000 0.00000 0.00776 0.00776 1.03742 D11 3.12802 -0.00015 0.00000 0.00747 0.00747 3.13549 D12 -1.05745 0.00000 0.00000 0.00768 0.00768 -1.04978 D13 -3.10122 0.00007 0.00000 -0.01119 -0.01108 -3.11230 D14 -1.00287 -0.00008 0.00000 -0.01148 -0.01137 -1.01424 D15 1.09485 0.00007 0.00000 -0.01127 -0.01116 1.08368 D16 -1.09854 0.00010 0.00000 -0.01092 -0.01102 -1.10956 D17 0.99980 -0.00005 0.00000 -0.01120 -0.01131 0.98850 D18 3.09752 0.00010 0.00000 -0.01100 -0.01110 3.08642 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.062470 0.001800 NO RMS Displacement 0.020437 0.001200 NO Predicted change in Energy=-2.273769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001340 0.263110 0.024365 2 6 0 0.002875 0.136433 1.113598 3 6 0 1.428760 -0.153308 1.640917 4 6 0 2.511809 -0.022781 0.564742 5 1 0 2.527189 0.987738 0.137855 6 1 0 3.509325 -0.227882 0.970911 7 1 0 2.333489 -0.725918 -0.258336 8 1 0 1.471117 -1.167295 2.058399 9 1 0 -0.697333 -0.669892 1.354387 10 1 0 -0.407757 1.059832 1.537706 11 1 0 1.664188 0.519804 2.474557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096582 0.000000 3 C 2.198142 1.547632 0.000000 4 C 2.586437 2.573197 1.532379 0.000000 5 H 2.632760 2.837069 2.183512 1.097095 0.000000 6 H 3.669031 3.528212 2.187057 1.096393 1.770962 7 H 2.551376 2.838594 2.180270 1.097113 1.769493 8 H 2.889892 2.179011 1.097385 2.150340 3.073751 9 H 1.767443 1.094728 2.206634 3.367623 3.824295 10 H 1.757880 1.095971 2.203442 3.262296 3.252490 11 H 2.973771 2.181547 1.097024 2.158762 2.534543 6 7 8 9 10 6 H 0.000000 7 H 1.772478 0.000000 8 H 2.493876 2.511127 0.000000 9 H 4.247164 3.433642 2.333499 0.000000 10 H 4.162090 3.732171 2.959963 1.763351 0.000000 11 H 2.494898 3.077091 1.748361 2.871749 2.337151 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4349004 8.2513498 7.3187459 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0026726754 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000286 -0.008184 -0.000668 Rot= 0.999999 0.000234 0.000165 -0.001214 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139485587 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205811 -0.001376484 -0.000118162 2 6 0.000428586 0.002167013 0.000313747 3 6 -0.000412584 -0.001677450 -0.000215919 4 6 0.000250172 0.000953526 0.000064984 5 1 0.000018073 0.000057149 -0.000089254 6 1 0.000014018 -0.000042947 -0.000075117 7 1 0.000111537 0.000093456 0.000058871 8 1 -0.000067536 -0.000037620 -0.000010501 9 1 -0.000194379 -0.000082318 0.000070261 10 1 0.000126397 -0.000085354 -0.000050182 11 1 -0.000068472 0.000031029 0.000051272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167013 RMS 0.000579167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013987 RMS 0.000258842 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-04 DEPred=-2.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.3673D+00 5.4080D-01 Trust test= 1.00D+00 RLast= 1.80D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01168 0.04175 0.04369 0.05318 Eigenvalues --- 0.05381 0.05458 0.08144 0.11680 0.14966 Eigenvalues --- 0.15434 0.15931 0.16293 0.16516 0.17120 Eigenvalues --- 0.21962 0.27892 0.30814 0.33617 0.34011 Eigenvalues --- 0.34090 0.34123 0.34225 0.34258 0.34773 Eigenvalues --- 0.349341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76082117D-06 EMin= 2.94574067D-03 Quartic linear search produced a step of 0.03383. Iteration 1 RMS(Cart)= 0.00115924 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07224 -0.00004 0.00000 -0.00013 -0.00013 2.07211 R2 2.92460 -0.00010 -0.00002 -0.00025 -0.00027 2.92433 R3 2.06874 0.00020 -0.00003 0.00066 0.00064 2.06937 R4 2.07108 -0.00014 0.00002 -0.00048 -0.00046 2.07063 R5 2.89578 0.00040 -0.00004 0.00150 0.00146 2.89723 R6 2.07376 0.00003 0.00001 0.00009 0.00009 2.07385 R7 2.07308 0.00004 -0.00001 0.00005 0.00005 2.07312 R8 2.07321 0.00009 -0.00000 0.00032 0.00032 2.07353 R9 2.07188 -0.00001 0.00000 -0.00003 -0.00003 2.07185 R10 2.07324 -0.00012 0.00001 -0.00044 -0.00043 2.07281 A1 1.94294 -0.00002 -0.00001 -0.00003 -0.00005 1.94289 A2 1.87665 -0.00038 0.00091 0.00012 0.00102 1.87767 A3 1.86044 0.00041 -0.00088 -0.00012 -0.00101 1.85943 A4 1.95677 -0.00007 0.00043 0.00113 0.00155 1.95833 A5 1.95097 0.00007 -0.00045 -0.00100 -0.00145 1.94953 A6 1.87110 -0.00001 0.00002 -0.00013 -0.00011 1.87099 A7 1.97789 0.00006 -0.00001 0.00025 0.00024 1.97813 A8 1.91577 -0.00007 0.00000 -0.00054 -0.00054 1.91523 A9 1.91960 -0.00005 0.00001 -0.00042 -0.00041 1.91919 A10 1.89505 0.00041 -0.00086 0.00072 -0.00013 1.89491 A11 1.90682 -0.00036 0.00086 -0.00031 0.00055 1.90737 A12 1.84374 0.00002 -0.00001 0.00030 0.00030 1.84405 A13 1.94081 0.00005 0.00003 0.00053 0.00056 1.94137 A14 1.94651 0.00006 -0.00001 0.00040 0.00038 1.94689 A15 1.93628 0.00010 -0.00005 0.00039 0.00034 1.93663 A16 1.87937 -0.00004 -0.00002 0.00004 0.00002 1.87939 A17 1.87621 -0.00008 0.00001 -0.00051 -0.00050 1.87571 A18 1.88169 -0.00011 0.00004 -0.00093 -0.00089 1.88080 D1 0.12566 0.00101 0.00000 0.00000 -0.00000 0.12566 D2 -1.99622 0.00051 0.00112 -0.00072 0.00040 -1.99582 D3 2.26559 0.00055 0.00112 -0.00053 0.00058 2.26617 D4 2.22876 0.00046 0.00143 0.00092 0.00235 2.23111 D5 0.10687 -0.00004 0.00255 0.00020 0.00275 0.10962 D6 -1.91450 0.00000 0.00255 0.00038 0.00293 -1.91157 D7 -1.95281 0.00046 0.00144 0.00084 0.00227 -1.95054 D8 2.20849 -0.00005 0.00256 0.00012 0.00267 2.21116 D9 0.18711 -0.00000 0.00256 0.00030 0.00285 0.18997 D10 1.03742 -0.00019 0.00026 -0.00044 -0.00017 1.03725 D11 3.13549 -0.00016 0.00025 0.00025 0.00050 3.13599 D12 -1.04978 -0.00018 0.00026 -0.00040 -0.00014 -1.04992 D13 -3.11230 0.00005 -0.00037 -0.00043 -0.00080 -3.11310 D14 -1.01424 0.00008 -0.00038 0.00026 -0.00013 -1.01437 D15 1.08368 0.00005 -0.00038 -0.00040 -0.00077 1.08292 D16 -1.10956 0.00010 -0.00037 0.00016 -0.00022 -1.10979 D17 0.98850 0.00013 -0.00038 0.00084 0.00045 0.98895 D18 3.08642 0.00010 -0.00038 0.00019 -0.00019 3.08623 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003698 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-1.126113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001638 0.262428 0.024639 2 6 0 0.002574 0.135672 1.113793 3 6 0 1.428451 -0.153474 1.641040 4 6 0 2.512251 -0.022406 0.564587 5 1 0 2.527701 0.988086 0.137208 6 1 0 3.509847 -0.227580 0.970479 7 1 0 2.334814 -0.725389 -0.258509 8 1 0 1.470781 -1.167752 2.057946 9 1 0 -0.699290 -0.669287 1.355858 10 1 0 -0.406134 1.060072 1.536955 11 1 0 1.662964 0.519470 2.475105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096513 0.000000 3 C 2.197927 1.547488 0.000000 4 C 2.586951 2.573926 1.533150 0.000000 5 H 2.633782 2.838414 2.184724 1.097263 0.000000 6 H 3.669503 3.528945 2.188002 1.096377 1.771100 7 H 2.552442 2.839715 2.181024 1.096884 1.769122 8 H 2.889251 2.178525 1.097435 2.150953 3.074728 9 H 1.768319 1.095065 2.207866 3.370246 3.826939 10 H 1.756973 1.095730 2.202096 3.261016 3.251440 11 H 2.973509 2.181139 1.097048 2.159861 2.536363 6 7 8 9 10 6 H 0.000000 7 H 1.771703 0.000000 8 H 2.494855 2.511614 0.000000 9 H 4.249760 3.437312 2.334653 0.000000 10 H 4.160991 3.731535 2.959297 1.763354 0.000000 11 H 2.496590 3.077938 1.748620 2.871602 2.335282 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4352140 8.2469772 7.3151694 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9907302340 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000057 -0.000541 0.000052 Rot= 1.000000 -0.000021 0.000002 -0.000086 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139486536 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000247417 -0.001503143 -0.000180205 2 6 0.000373866 0.002262519 0.000291043 3 6 -0.000209576 -0.001865864 -0.000435320 4 6 0.000083826 0.001078739 0.000283501 5 1 -0.000014587 -0.000014692 0.000022071 6 1 -0.000002440 0.000003305 0.000014208 7 1 -0.000010558 -0.000020479 -0.000018792 8 1 0.000012305 0.000000610 -0.000007243 9 1 0.000043503 0.000025386 -0.000001724 10 1 -0.000028832 0.000038223 0.000022714 11 1 -0.000000090 -0.000004603 0.000009748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262519 RMS 0.000619634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113332 RMS 0.000267978 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 3 out of 101 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= -9.50D-07 DEPred=-1.13D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-03 DXNew= 1.3673D+00 2.2597D-02 Trust test= 8.43D-01 RLast= 7.53D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.01132 0.04264 0.04371 0.05315 Eigenvalues --- 0.05377 0.05482 0.08138 0.11729 0.14965 Eigenvalues --- 0.15693 0.15904 0.16368 0.16524 0.17332 Eigenvalues --- 0.22078 0.29765 0.31366 0.33996 0.34019 Eigenvalues --- 0.34122 0.34165 0.34223 0.34341 0.34771 Eigenvalues --- 0.350811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.94856503D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97459 0.02541 Iteration 1 RMS(Cart)= 0.00019846 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07211 0.00001 0.00000 0.00002 0.00002 2.07213 R2 2.92433 -0.00002 0.00001 -0.00008 -0.00007 2.92426 R3 2.06937 -0.00005 -0.00002 -0.00012 -0.00013 2.06924 R4 2.07063 0.00005 0.00001 0.00014 0.00015 2.07078 R5 2.89723 -0.00008 -0.00004 -0.00022 -0.00026 2.89698 R6 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 R7 2.07312 0.00000 -0.00000 0.00001 0.00001 2.07313 R8 2.07353 -0.00002 -0.00001 -0.00005 -0.00006 2.07347 R9 2.07185 0.00000 0.00000 0.00001 0.00001 2.07186 R10 2.07281 0.00003 0.00001 0.00007 0.00008 2.07289 A1 1.94289 0.00001 0.00000 0.00011 0.00011 1.94300 A2 1.87767 -0.00040 -0.00003 0.00002 -0.00000 1.87767 A3 1.85943 0.00041 0.00003 0.00004 0.00007 1.85950 A4 1.95833 -0.00025 -0.00004 -0.00020 -0.00024 1.95809 A5 1.94953 0.00023 0.00004 0.00007 0.00010 1.94963 A6 1.87099 0.00001 0.00000 -0.00004 -0.00003 1.87095 A7 1.97813 -0.00002 -0.00001 -0.00009 -0.00009 1.97804 A8 1.91523 0.00000 0.00001 0.00002 0.00003 1.91526 A9 1.91919 0.00002 0.00001 0.00006 0.00007 1.91926 A10 1.89491 0.00040 0.00000 -0.00010 -0.00010 1.89481 A11 1.90737 -0.00039 -0.00001 0.00015 0.00013 1.90750 A12 1.84405 -0.00001 -0.00001 -0.00003 -0.00004 1.84401 A13 1.94137 -0.00003 -0.00001 -0.00014 -0.00015 1.94122 A14 1.94689 -0.00001 -0.00001 -0.00004 -0.00005 1.94684 A15 1.93663 -0.00000 -0.00001 0.00001 -0.00000 1.93662 A16 1.87939 0.00002 -0.00000 0.00004 0.00004 1.87943 A17 1.87571 0.00001 0.00001 0.00007 0.00008 1.87579 A18 1.88080 0.00001 0.00002 0.00008 0.00010 1.88090 D1 0.12566 0.00111 0.00000 0.00000 0.00000 0.12566 D2 -1.99582 0.00061 -0.00001 0.00018 0.00017 -1.99565 D3 2.26617 0.00061 -0.00001 0.00017 0.00016 2.26633 D4 2.23111 0.00044 -0.00006 -0.00003 -0.00009 2.23102 D5 0.10962 -0.00006 -0.00007 0.00015 0.00008 0.10970 D6 -1.91157 -0.00007 -0.00007 0.00014 0.00007 -1.91150 D7 -1.95054 0.00044 -0.00006 -0.00017 -0.00023 -1.95076 D8 2.21116 -0.00006 -0.00007 0.00001 -0.00006 2.21111 D9 0.18997 -0.00007 -0.00007 0.00000 -0.00007 0.18990 D10 1.03725 -0.00018 0.00000 -0.00024 -0.00024 1.03702 D11 3.13599 -0.00019 -0.00001 -0.00031 -0.00033 3.13566 D12 -1.04992 -0.00019 0.00000 -0.00024 -0.00023 -1.05015 D13 -3.11310 0.00009 0.00002 -0.00035 -0.00033 -3.11343 D14 -1.01437 0.00009 0.00000 -0.00043 -0.00042 -1.01479 D15 1.08292 0.00009 0.00002 -0.00035 -0.00033 1.08259 D16 -1.10979 0.00009 0.00001 -0.00036 -0.00036 -1.11014 D17 0.98895 0.00009 -0.00001 -0.00044 -0.00045 0.98850 D18 3.08623 0.00009 0.00000 -0.00036 -0.00036 3.08587 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-3.840625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0957 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.5332 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.097 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3192 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.5825 -DE/DX = -0.0004 ! ! A3 A(1,2,10) 106.5375 -DE/DX = 0.0004 ! ! A4 A(3,2,9) 112.2038 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 111.6996 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.1998 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3386 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7346 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9615 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.5706 -DE/DX = 0.0004 ! ! A11 A(4,3,11) 109.2842 -DE/DX = -0.0004 ! ! A12 A(8,3,11) 105.6561 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2325 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5485 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9605 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6814 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4703 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7618 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.2 -DE/DX = 0.0011 ! ! D2 D(1,2,3,8) -114.3523 -DE/DX = 0.0006 ! ! D3 D(1,2,3,11) 129.8419 -DE/DX = 0.0006 ! ! D4 D(9,2,3,4) 127.8331 -DE/DX = 0.0004 ! ! D5 D(9,2,3,8) 6.2808 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -109.525 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -111.7575 -DE/DX = 0.0004 ! ! D8 D(10,2,3,8) 126.6902 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 10.8844 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.4302 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.6787 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.1559 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -178.3674 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.1189 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 62.0465 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.586 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.6625 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.8279 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593327 RMS(Int)= 0.00731038 Iteration 2 RMS(Cart)= 0.00005645 RMS(Int)= 0.00731021 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731021 Iteration 1 RMS(Cart)= 0.00369500 RMS(Int)= 0.00455199 Iteration 2 RMS(Cart)= 0.00230115 RMS(Int)= 0.00505852 Iteration 3 RMS(Cart)= 0.00143301 RMS(Int)= 0.00579128 Iteration 4 RMS(Cart)= 0.00089236 RMS(Int)= 0.00635583 Iteration 5 RMS(Cart)= 0.00055567 RMS(Int)= 0.00673842 Iteration 6 RMS(Cart)= 0.00034601 RMS(Int)= 0.00698660 Iteration 7 RMS(Cart)= 0.00021546 RMS(Int)= 0.00714456 Iteration 8 RMS(Cart)= 0.00013416 RMS(Int)= 0.00724415 Iteration 9 RMS(Cart)= 0.00008354 RMS(Int)= 0.00730662 Iteration 10 RMS(Cart)= 0.00005202 RMS(Int)= 0.00734570 Iteration 11 RMS(Cart)= 0.00003239 RMS(Int)= 0.00737009 Iteration 12 RMS(Cart)= 0.00002017 RMS(Int)= 0.00738531 Iteration 13 RMS(Cart)= 0.00001256 RMS(Int)= 0.00739479 Iteration 14 RMS(Cart)= 0.00000782 RMS(Int)= 0.00740070 Iteration 15 RMS(Cart)= 0.00000487 RMS(Int)= 0.00740438 Iteration 16 RMS(Cart)= 0.00000303 RMS(Int)= 0.00740668 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.00740810 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00740899 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00740955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009129 0.227710 0.020852 2 6 0 0.003791 0.142888 1.114089 3 6 0 1.427201 -0.163837 1.637977 4 6 0 2.513175 -0.017798 0.565834 5 1 0 2.527171 0.997642 0.150363 6 1 0 3.510261 -0.225299 0.971811 7 1 0 2.339337 -0.711610 -0.265832 8 1 0 1.455208 -1.175684 2.061963 9 1 0 -0.698321 -0.658149 1.367866 10 1 0 -0.402253 1.072760 1.527945 11 1 0 1.675881 0.511219 2.466234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096599 0.000000 3 C 2.198055 1.547461 0.000000 4 C 2.592161 2.573600 1.533022 0.000000 5 H 2.653750 2.833165 2.184483 1.097238 0.000000 6 H 3.673642 3.528617 2.187851 1.096382 1.771109 7 H 2.545546 2.844139 2.180948 1.096933 1.769193 8 H 2.877487 2.178006 1.097444 2.167579 3.086530 9 H 1.753334 1.095000 2.198897 3.371501 3.824626 10 H 1.772000 1.095814 2.210923 3.258020 3.238040 11 H 2.983208 2.181708 1.097065 2.142998 2.514868 6 7 8 9 10 6 H 0.000000 7 H 1.771812 0.000000 8 H 2.512948 2.532919 0.000000 9 H 4.249280 3.449521 2.321056 0.000000 10 H 4.159568 3.730673 2.964934 1.763329 0.000000 11 H 2.478045 3.065888 1.748649 2.865427 2.348266 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4320971 8.2465375 7.3166136 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9910977464 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001041 0.009765 -0.001331 Rot= 0.999999 -0.001580 0.000170 0.000556 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139488041 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000250634 0.001059701 0.000094470 2 6 -0.000370506 -0.002206321 -0.000080255 3 6 0.000281520 0.002554919 0.000428869 4 6 -0.000144836 -0.001384810 -0.000351517 5 1 -0.000293094 -0.000068639 0.000286454 6 1 0.000002942 -0.000037923 -0.000014368 7 1 0.000282045 0.000024612 -0.000307791 8 1 0.001250229 -0.000121555 -0.001365225 9 1 -0.000749241 0.000312689 0.001306348 10 1 0.000868210 0.000269695 -0.001226365 11 1 -0.001377905 -0.000402369 0.001229381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554919 RMS 0.000906513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360984 RMS 0.000571261 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01129 0.04241 0.04394 0.05317 Eigenvalues --- 0.05378 0.05482 0.08135 0.11724 0.14974 Eigenvalues --- 0.15693 0.15904 0.16370 0.16506 0.17335 Eigenvalues --- 0.22032 0.29766 0.31358 0.33996 0.34019 Eigenvalues --- 0.34121 0.34165 0.34223 0.34342 0.34769 Eigenvalues --- 0.350831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57025560D-04 EMin= 2.93914592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02123909 RMS(Int)= 0.00045614 Iteration 2 RMS(Cart)= 0.00045942 RMS(Int)= 0.00010670 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010670 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07227 -0.00002 0.00000 -0.00005 -0.00005 2.07222 R2 2.92428 -0.00014 0.00000 -0.00184 -0.00184 2.92244 R3 2.06925 0.00055 0.00000 -0.00059 -0.00059 2.06866 R4 2.07079 -0.00056 0.00000 0.00097 0.00097 2.07176 R5 2.89699 0.00002 0.00000 -0.00053 -0.00053 2.89646 R6 2.07387 -0.00038 0.00000 0.00024 0.00024 2.07411 R7 2.07315 0.00037 0.00000 0.00005 0.00005 2.07321 R8 2.07348 -0.00018 0.00000 -0.00002 -0.00002 2.07346 R9 2.07186 0.00000 0.00000 0.00002 0.00002 2.07188 R10 2.07290 0.00017 0.00000 0.00003 0.00003 2.07293 A1 1.94301 -0.00007 0.00000 0.00033 0.00004 1.94305 A2 1.85467 0.00064 0.00000 0.02782 0.02756 1.88223 A3 1.88232 -0.00055 0.00000 -0.02632 -0.02659 1.85573 A4 1.94586 0.00057 0.00000 0.01357 0.01346 1.95933 A5 1.96186 -0.00056 0.00000 -0.01453 -0.01463 1.94723 A6 1.87093 0.00000 0.00000 0.00025 0.00032 1.87125 A7 1.97790 0.00001 0.00000 -0.00048 -0.00065 1.97725 A8 1.91455 0.00092 0.00000 -0.00028 -0.00048 1.91407 A9 1.91998 -0.00096 0.00000 -0.00020 -0.00037 1.91961 A10 1.91766 -0.00134 0.00000 -0.02575 -0.02573 1.89193 A11 1.88474 0.00136 0.00000 0.02681 0.02685 1.91158 A12 1.84406 -0.00000 0.00000 0.00024 0.00044 1.84450 A13 1.94122 -0.00066 0.00000 0.00036 0.00036 1.94158 A14 1.94683 0.00001 0.00000 0.00003 0.00003 1.94687 A15 1.93663 0.00066 0.00000 -0.00062 -0.00062 1.93600 A16 1.87943 0.00023 0.00000 -0.00006 -0.00006 1.87938 A17 1.87579 -0.00001 0.00000 0.00009 0.00009 1.87587 A18 1.88090 -0.00023 0.00000 0.00022 0.00022 1.88112 D1 0.18849 -0.00110 0.00000 0.00000 0.00001 0.18850 D2 -1.96175 -0.00005 0.00000 0.03402 0.03404 -1.92771 D3 2.30017 -0.00003 0.00000 0.03401 0.03400 2.33417 D4 2.25634 0.00004 0.00000 0.04420 0.04428 2.30063 D5 0.10610 0.00109 0.00000 0.07822 0.07832 0.18442 D6 -1.91516 0.00111 0.00000 0.07821 0.07828 -1.83689 D7 -1.92550 0.00006 0.00000 0.04399 0.04390 -1.88161 D8 2.20744 0.00111 0.00000 0.07801 0.07793 2.28537 D9 0.18618 0.00112 0.00000 0.07800 0.07789 0.26406 D10 1.02652 -0.00009 0.00000 0.00641 0.00641 1.03292 D11 3.12516 -0.00024 0.00000 0.00660 0.00660 3.13176 D12 -1.06065 -0.00008 0.00000 0.00648 0.00648 -1.05418 D13 -3.10814 0.00011 0.00000 -0.01362 -0.01350 -3.12164 D14 -1.00950 -0.00004 0.00000 -0.01342 -0.01331 -1.02281 D15 1.08787 0.00011 0.00000 -0.01355 -0.01343 1.07444 D16 -1.10492 0.00015 0.00000 -0.01214 -0.01225 -1.11718 D17 0.99372 -0.00000 0.00000 -0.01195 -0.01206 0.98166 D18 3.09109 0.00016 0.00000 -0.01207 -0.01218 3.07891 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.063165 0.001800 NO RMS Displacement 0.021252 0.001200 NO Predicted change in Energy=-2.362563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009364 0.212202 0.019618 2 6 0 0.003261 0.132438 1.113211 3 6 0 1.427400 -0.161975 1.639305 4 6 0 2.512354 -0.013162 0.566913 5 1 0 2.523915 1.002228 0.151270 6 1 0 3.510132 -0.218365 0.972382 7 1 0 2.339315 -0.707552 -0.264456 8 1 0 1.470552 -1.184342 2.036246 9 1 0 -0.713779 -0.642934 1.401291 10 1 0 -0.378717 1.086043 1.496181 11 1 0 1.657252 0.495259 2.487140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096571 0.000000 3 C 2.197199 1.546488 0.000000 4 C 2.590248 2.572001 1.532741 0.000000 5 H 2.656873 2.834707 2.184482 1.097228 0.000000 6 H 3.671511 3.527186 2.187633 1.096391 1.771071 7 H 2.538295 2.839137 2.180264 1.096948 1.769252 8 H 2.864834 2.176889 1.097569 2.148477 3.073076 9 H 1.771011 1.094686 2.207400 3.391273 3.840804 10 H 1.755066 1.096327 2.200020 3.229564 3.200170 11 H 2.991052 2.180597 1.097093 2.162629 2.542521 6 7 8 9 10 6 H 0.000000 7 H 1.771972 0.000000 8 H 2.494956 2.505056 0.000000 9 H 4.266807 3.478545 2.338288 0.000000 10 H 4.135092 3.701962 2.977602 1.763698 0.000000 11 H 2.497382 3.079488 1.749063 2.845406 2.340127 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4279643 8.2586975 7.3235622 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0157808690 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000073 -0.008494 -0.000074 Rot= 0.999999 0.000218 0.000126 -0.001245 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139713309 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000373359 -0.002177595 -0.000142194 2 6 0.000481975 0.003546248 0.000397722 3 6 -0.000404272 -0.002814708 -0.000583274 4 6 0.000278743 0.001598762 0.000373173 5 1 0.000071004 0.000036734 -0.000056338 6 1 -0.000002462 0.000017946 -0.000018810 7 1 -0.000026436 0.000035234 0.000059589 8 1 -0.000037355 -0.000006534 0.000064907 9 1 -0.000101946 -0.000083363 0.000018382 10 1 0.000058131 -0.000135827 -0.000055735 11 1 0.000055979 -0.000016897 -0.000057422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546248 RMS 0.000939662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644769 RMS 0.000398506 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.36D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.3673D+00 5.6096D-01 Trust test= 9.53D-01 RLast= 1.87D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01181 0.04251 0.04371 0.05320 Eigenvalues --- 0.05378 0.05486 0.08139 0.11766 0.14962 Eigenvalues --- 0.15703 0.15909 0.16371 0.16572 0.17343 Eigenvalues --- 0.22085 0.29766 0.31381 0.33993 0.34013 Eigenvalues --- 0.34119 0.34139 0.34220 0.34311 0.34783 Eigenvalues --- 0.350891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.90681459D-07 EMin= 2.94739577D-03 Quartic linear search produced a step of -0.01532. Iteration 1 RMS(Cart)= 0.00074450 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07222 -0.00001 0.00000 -0.00004 -0.00004 2.07218 R2 2.92244 0.00009 0.00003 0.00024 0.00027 2.92271 R3 2.06866 0.00013 0.00001 0.00038 0.00039 2.06905 R4 2.07176 -0.00016 -0.00001 -0.00046 -0.00048 2.07128 R5 2.89646 0.00014 0.00001 0.00043 0.00044 2.89690 R6 2.07411 0.00003 -0.00000 0.00006 0.00006 2.07416 R7 2.07321 -0.00004 -0.00000 -0.00008 -0.00009 2.07312 R8 2.07346 0.00006 0.00000 0.00013 0.00013 2.07359 R9 2.07188 -0.00001 -0.00000 -0.00004 -0.00004 2.07184 R10 2.07293 -0.00006 -0.00000 -0.00015 -0.00015 2.07278 A1 1.94305 -0.00004 -0.00000 -0.00028 -0.00028 1.94277 A2 1.88223 -0.00058 -0.00042 0.00032 -0.00010 1.88214 A3 1.85573 0.00061 0.00041 -0.00033 0.00008 1.85581 A4 1.95933 -0.00027 -0.00021 0.00043 0.00022 1.95955 A5 1.94723 0.00031 0.00022 -0.00020 0.00003 1.94726 A6 1.87125 -0.00001 -0.00000 0.00005 0.00004 1.87129 A7 1.97725 0.00008 0.00001 0.00044 0.00045 1.97770 A8 1.91407 -0.00008 0.00001 -0.00007 -0.00006 1.91401 A9 1.91961 0.00005 0.00001 0.00011 0.00012 1.91973 A10 1.89193 0.00063 0.00039 0.00018 0.00058 1.89250 A11 1.91158 -0.00068 -0.00041 -0.00049 -0.00090 1.91069 A12 1.84450 0.00000 -0.00001 -0.00023 -0.00024 1.84426 A13 1.94158 0.00012 -0.00001 0.00069 0.00068 1.94226 A14 1.94687 0.00002 -0.00000 -0.00000 -0.00000 1.94686 A15 1.93600 -0.00008 0.00001 -0.00038 -0.00037 1.93563 A16 1.87938 -0.00006 0.00000 -0.00027 -0.00027 1.87911 A17 1.87587 -0.00002 -0.00000 -0.00007 -0.00007 1.87580 A18 1.88112 0.00002 -0.00000 0.00002 0.00002 1.88114 D1 0.18850 0.00164 -0.00000 0.00000 -0.00000 0.18850 D2 -1.92771 0.00084 -0.00052 -0.00048 -0.00101 -1.92872 D3 2.33417 0.00086 -0.00052 -0.00024 -0.00076 2.33341 D4 2.30063 0.00068 -0.00068 0.00051 -0.00017 2.30046 D5 0.18442 -0.00013 -0.00120 0.00003 -0.00117 0.18325 D6 -1.83689 -0.00011 -0.00120 0.00027 -0.00093 -1.83781 D7 -1.88161 0.00070 -0.00067 0.00073 0.00006 -1.88155 D8 2.28537 -0.00011 -0.00119 0.00025 -0.00094 2.28443 D9 0.26406 -0.00009 -0.00119 0.00050 -0.00070 0.26337 D10 1.03292 -0.00027 -0.00010 0.00117 0.00107 1.03399 D11 3.13176 -0.00025 -0.00010 0.00129 0.00119 3.13295 D12 -1.05418 -0.00027 -0.00010 0.00106 0.00096 -1.05322 D13 -3.12164 0.00014 0.00021 0.00151 0.00171 -3.11993 D14 -1.02281 0.00016 0.00020 0.00163 0.00183 -1.02098 D15 1.07444 0.00014 0.00021 0.00140 0.00160 1.07604 D16 -1.11718 0.00012 0.00019 0.00108 0.00127 -1.11591 D17 0.98166 0.00014 0.00018 0.00120 0.00139 0.98304 D18 3.07891 0.00012 0.00019 0.00097 0.00116 3.08006 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-3.484504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009705 0.212034 0.019749 2 6 0 0.002852 0.132258 1.113319 3 6 0 1.427287 -0.161931 1.639157 4 6 0 2.512642 -0.012983 0.566860 5 1 0 2.525492 1.002594 0.151526 6 1 0 3.510200 -0.219271 0.972265 7 1 0 2.338992 -0.706785 -0.264769 8 1 0 1.470393 -1.183999 2.036960 9 1 0 -0.714253 -0.643386 1.401287 10 1 0 -0.379155 1.085567 1.496273 11 1 0 1.657578 0.495743 2.486473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096548 0.000000 3 C 2.197106 1.546631 0.000000 4 C 2.590790 2.572695 1.532972 0.000000 5 H 2.658867 2.836591 2.185228 1.097298 0.000000 6 H 3.671925 3.527741 2.187821 1.096371 1.770936 7 H 2.538022 2.839132 2.180139 1.096870 1.769198 8 H 2.865089 2.176998 1.097601 2.149129 3.073969 9 H 1.771096 1.094892 2.207844 3.392127 3.842799 10 H 1.754901 1.096075 2.199977 3.230032 3.201906 11 H 2.990827 2.180778 1.097048 2.162140 2.542076 6 7 8 9 10 6 H 0.000000 7 H 1.771906 0.000000 8 H 2.495012 2.506023 0.000000 9 H 4.267310 3.478802 2.338593 0.000000 10 H 4.135730 3.701637 2.977264 1.763688 0.000000 11 H 2.497254 3.078917 1.748895 2.846195 2.340228 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4339350 8.2548304 7.3207834 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0081143297 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000083 -0.000103 -0.000038 Rot= 1.000000 -0.000007 0.000001 -0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139713649 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000389447 -0.002168301 -0.000160607 2 6 0.000553897 0.003334815 0.000353968 3 6 -0.000349847 -0.002703088 -0.000575224 4 6 0.000172274 0.001528938 0.000383940 5 1 0.000001561 0.000002996 -0.000000477 6 1 -0.000003390 0.000003591 0.000004212 7 1 -0.000000960 0.000004111 0.000001152 8 1 0.000003221 0.000000928 -0.000006252 9 1 0.000008689 -0.000001522 -0.000002440 10 1 0.000004818 -0.000002992 0.000001849 11 1 -0.000000816 0.000000524 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334815 RMS 0.000899613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605783 RMS 0.000385482 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-07 DEPred=-3.48D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.04D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.01181 0.04286 0.04389 0.05314 Eigenvalues --- 0.05376 0.05505 0.08123 0.11898 0.14914 Eigenvalues --- 0.15683 0.15887 0.16298 0.16574 0.17390 Eigenvalues --- 0.22142 0.29655 0.31768 0.33808 0.34011 Eigenvalues --- 0.34120 0.34207 0.34212 0.34462 0.34719 Eigenvalues --- 0.350181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.99325736D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.00505 Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07218 0.00001 0.00000 0.00002 0.00002 2.07220 R2 2.92271 -0.00001 -0.00000 -0.00002 -0.00002 2.92269 R3 2.06905 -0.00001 -0.00000 -0.00001 -0.00001 2.06903 R4 2.07128 -0.00000 0.00000 -0.00001 -0.00001 2.07127 R5 2.89690 -0.00000 -0.00000 0.00000 -0.00000 2.89690 R6 2.07416 -0.00000 -0.00000 -0.00001 -0.00001 2.07416 R7 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 R8 2.07359 0.00000 -0.00000 0.00001 0.00001 2.07360 R9 2.07184 -0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.07278 -0.00000 0.00000 -0.00001 -0.00001 2.07277 A1 1.94277 -0.00001 0.00000 -0.00000 -0.00000 1.94276 A2 1.88214 -0.00057 0.00000 -0.00002 -0.00002 1.88212 A3 1.85581 0.00060 -0.00000 0.00005 0.00005 1.85586 A4 1.95955 -0.00032 -0.00000 -0.00005 -0.00005 1.95950 A5 1.94726 0.00031 -0.00000 -0.00001 -0.00001 1.94726 A6 1.87129 0.00001 -0.00000 0.00004 0.00004 1.87133 A7 1.97770 0.00000 -0.00000 -0.00000 -0.00000 1.97770 A8 1.91401 -0.00001 0.00000 0.00000 0.00000 1.91401 A9 1.91973 0.00002 -0.00000 0.00001 0.00001 1.91974 A10 1.89250 0.00058 -0.00000 -0.00004 -0.00005 1.89246 A11 1.91069 -0.00058 0.00000 0.00001 0.00001 1.91070 A12 1.84426 -0.00000 0.00000 0.00002 0.00002 1.84429 A13 1.94226 0.00000 -0.00000 0.00002 0.00001 1.94227 A14 1.94686 -0.00001 0.00000 -0.00004 -0.00004 1.94682 A15 1.93563 0.00000 0.00000 0.00001 0.00001 1.93564 A16 1.87911 0.00000 0.00000 -0.00002 -0.00002 1.87909 A17 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A18 1.88114 0.00000 -0.00000 0.00004 0.00004 1.88118 D1 0.18850 0.00161 0.00000 0.00000 0.00000 0.18850 D2 -1.92872 0.00087 0.00001 0.00006 0.00006 -1.92865 D3 2.33341 0.00087 0.00000 0.00002 0.00002 2.33344 D4 2.30046 0.00064 0.00000 -0.00007 -0.00007 2.30039 D5 0.18325 -0.00010 0.00001 -0.00001 -0.00000 0.18324 D6 -1.83781 -0.00010 0.00000 -0.00005 -0.00004 -1.83786 D7 -1.88155 0.00065 -0.00000 -0.00005 -0.00005 -1.88160 D8 2.28443 -0.00009 0.00000 0.00000 0.00001 2.28444 D9 0.26337 -0.00009 0.00000 -0.00003 -0.00003 0.26334 D10 1.03399 -0.00027 -0.00001 0.00004 0.00004 1.03403 D11 3.13295 -0.00027 -0.00001 -0.00000 -0.00001 3.13294 D12 -1.05322 -0.00027 -0.00000 0.00002 0.00002 -1.05320 D13 -3.11993 0.00013 -0.00001 0.00001 0.00000 -3.11993 D14 -1.02098 0.00013 -0.00001 -0.00003 -0.00004 -1.02102 D15 1.07604 0.00013 -0.00001 -0.00000 -0.00001 1.07603 D16 -1.11591 0.00014 -0.00001 0.00002 0.00001 -1.11590 D17 0.98304 0.00014 -0.00001 -0.00002 -0.00003 0.98301 D18 3.08006 0.00014 -0.00001 0.00000 -0.00000 3.08006 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-3.008372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5466 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.097 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3122 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.8385 -DE/DX = -0.0006 ! ! A3 A(1,2,10) 106.3301 -DE/DX = 0.0006 ! ! A4 A(3,2,9) 112.274 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 111.5699 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.2169 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3139 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6647 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9924 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.4325 -DE/DX = 0.0006 ! ! A11 A(4,3,11) 109.4743 -DE/DX = -0.0006 ! ! A12 A(8,3,11) 105.6684 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2833 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.547 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9035 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6648 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4755 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7813 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 10.8 -DE/DX = 0.0016 ! ! D2 D(1,2,3,8) -110.5072 -DE/DX = 0.0009 ! ! D3 D(1,2,3,11) 133.6946 -DE/DX = 0.0009 ! ! D4 D(9,2,3,4) 131.8065 -DE/DX = 0.0006 ! ! D5 D(9,2,3,8) 10.4992 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -105.2989 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -107.8047 -DE/DX = 0.0006 ! ! D8 D(10,2,3,8) 130.8881 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 15.0899 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.2435 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.5047 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.3449 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -178.759 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.4978 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.6526 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.9369 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.3243 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.4747 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593895 RMS(Int)= 0.00731076 Iteration 2 RMS(Cart)= 0.00005637 RMS(Int)= 0.00731059 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731059 Iteration 1 RMS(Cart)= 0.00369914 RMS(Int)= 0.00455267 Iteration 2 RMS(Cart)= 0.00230406 RMS(Int)= 0.00505925 Iteration 3 RMS(Cart)= 0.00143502 RMS(Int)= 0.00579216 Iteration 4 RMS(Cart)= 0.00089373 RMS(Int)= 0.00635692 Iteration 5 RMS(Cart)= 0.00055659 RMS(Int)= 0.00673969 Iteration 6 RMS(Cart)= 0.00034663 RMS(Int)= 0.00698801 Iteration 7 RMS(Cart)= 0.00021587 RMS(Int)= 0.00714608 Iteration 8 RMS(Cart)= 0.00013443 RMS(Int)= 0.00724576 Iteration 9 RMS(Cart)= 0.00008372 RMS(Int)= 0.00730829 Iteration 10 RMS(Cart)= 0.00005214 RMS(Int)= 0.00734741 Iteration 11 RMS(Cart)= 0.00003247 RMS(Int)= 0.00737183 Iteration 12 RMS(Cart)= 0.00002022 RMS(Int)= 0.00738707 Iteration 13 RMS(Cart)= 0.00001259 RMS(Int)= 0.00739656 Iteration 14 RMS(Cart)= 0.00000784 RMS(Int)= 0.00740248 Iteration 15 RMS(Cart)= 0.00000488 RMS(Int)= 0.00740617 Iteration 16 RMS(Cart)= 0.00000304 RMS(Int)= 0.00740847 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.00740990 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00741079 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00741134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018549 0.177292 0.017503 2 6 0 0.003996 0.139394 1.113251 3 6 0 1.425960 -0.172215 1.635729 4 6 0 2.513840 -0.008373 0.568163 5 1 0 2.525616 1.012044 0.164803 6 1 0 3.510742 -0.217252 0.973848 7 1 0 2.343921 -0.692737 -0.272016 8 1 0 1.454637 -1.191941 2.040792 9 1 0 -0.713002 -0.631860 1.413031 10 1 0 -0.375076 1.097609 1.486759 11 1 0 1.670237 0.487880 2.477238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096635 0.000000 3 C 2.197138 1.546630 0.000000 4 C 2.598209 2.572601 1.532979 0.000000 5 H 2.681656 2.831896 2.185253 1.097310 0.000000 6 H 3.677791 3.527590 2.187791 1.096368 1.770931 7 H 2.534173 2.843705 2.180157 1.096871 1.769209 8 H 2.852854 2.176498 1.097607 2.165960 3.086079 9 H 1.756272 1.094891 2.199097 3.393383 3.840460 10 H 1.769974 1.096074 2.208704 3.226895 3.188872 11 H 2.999793 2.181344 1.097057 2.145344 2.520670 6 7 8 9 10 6 H 0.000000 7 H 1.771929 0.000000 8 H 2.513157 2.527669 0.000000 9 H 4.266707 3.491112 2.325173 0.000000 10 H 4.134189 3.700212 2.982757 1.763715 0.000000 11 H 2.478882 3.066937 1.748933 2.840102 2.352896 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4313002 8.2522830 7.3213580 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0043076237 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001218 0.009705 -0.001732 Rot= 0.999999 -0.001577 0.000202 0.000547 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139796272 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157952 0.000401341 0.000016428 2 6 -0.000226456 -0.001198370 0.000170586 3 6 0.000168085 0.001745968 0.000235419 4 6 -0.000096568 -0.000927783 -0.000244707 5 1 -0.000295712 -0.000072376 0.000284537 6 1 0.000004234 -0.000038209 -0.000014346 7 1 0.000280536 0.000032069 -0.000310099 8 1 0.001238757 -0.000095860 -0.001376890 9 1 -0.000713695 0.000382228 0.001282880 10 1 0.000870348 0.000184790 -0.001249072 11 1 -0.001387482 -0.000413799 0.001205263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745968 RMS 0.000733560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191861 RMS 0.000527575 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01179 0.04288 0.04391 0.05316 Eigenvalues --- 0.05376 0.05506 0.08121 0.11895 0.14928 Eigenvalues --- 0.15680 0.15888 0.16310 0.16544 0.17415 Eigenvalues --- 0.22097 0.29659 0.31756 0.33807 0.34011 Eigenvalues --- 0.34120 0.34207 0.34212 0.34463 0.34716 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.34600093D-04 EMin= 2.94723978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02031217 RMS(Int)= 0.00042128 Iteration 2 RMS(Cart)= 0.00042402 RMS(Int)= 0.00009764 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009764 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07234 -0.00001 0.00000 -0.00021 -0.00021 2.07213 R2 2.92271 -0.00020 0.00000 -0.00153 -0.00153 2.92118 R3 2.06904 0.00055 0.00000 -0.00011 -0.00011 2.06893 R4 2.07128 -0.00056 0.00000 0.00056 0.00056 2.07184 R5 2.89691 0.00001 0.00000 -0.00019 -0.00019 2.89672 R6 2.07418 -0.00039 0.00000 0.00028 0.00028 2.07446 R7 2.07314 0.00037 0.00000 0.00001 0.00001 2.07314 R8 2.07362 -0.00018 0.00000 0.00000 0.00000 2.07362 R9 2.07184 0.00001 0.00000 0.00004 0.00004 2.07188 R10 2.07279 0.00017 0.00000 0.00002 0.00002 2.07280 A1 1.94272 -0.00010 0.00000 -0.00042 -0.00070 1.94202 A2 1.85924 0.00047 0.00000 0.02664 0.02640 1.88564 A3 1.87882 -0.00036 0.00000 -0.02573 -0.02600 1.85282 A4 1.94728 0.00047 0.00000 0.01378 0.01369 1.96098 A5 1.95950 -0.00047 0.00000 -0.01385 -0.01395 1.94554 A6 1.87133 0.00002 0.00000 0.00037 0.00044 1.87177 A7 1.97758 -0.00000 0.00000 -0.00018 -0.00033 1.97726 A8 1.91332 0.00091 0.00000 -0.00016 -0.00033 1.91300 A9 1.92050 -0.00095 0.00000 -0.00068 -0.00083 1.91966 A10 1.91533 -0.00116 0.00000 -0.02402 -0.02400 1.89132 A11 1.88794 0.00119 0.00000 0.02511 0.02514 1.91308 A12 1.84430 0.00001 0.00000 0.00013 0.00031 1.84461 A13 1.94227 -0.00066 0.00000 0.00057 0.00057 1.94284 A14 1.94682 0.00001 0.00000 0.00043 0.00043 1.94724 A15 1.93565 0.00066 0.00000 -0.00084 -0.00084 1.93481 A16 1.87909 0.00023 0.00000 -0.00011 -0.00011 1.87898 A17 1.87580 -0.00001 0.00000 0.00001 0.00001 1.87581 A18 1.88118 -0.00023 0.00000 -0.00007 -0.00007 1.88111 D1 0.25132 -0.00061 0.00000 0.00000 0.00001 0.25133 D2 -1.89475 0.00022 0.00000 0.03140 0.03142 -1.86334 D3 2.36728 0.00023 0.00000 0.03172 0.03172 2.39900 D4 2.32568 0.00023 0.00000 0.04252 0.04260 2.36828 D5 0.17960 0.00106 0.00000 0.07392 0.07401 0.25361 D6 -1.84155 0.00107 0.00000 0.07424 0.07431 -1.76724 D7 -1.85629 0.00025 0.00000 0.04306 0.04297 -1.81332 D8 2.28082 0.00108 0.00000 0.07446 0.07438 2.35519 D9 0.25967 0.00109 0.00000 0.07478 0.07467 0.33434 D10 1.02354 -0.00017 0.00000 0.00757 0.00757 1.03111 D11 3.12244 -0.00032 0.00000 0.00811 0.00811 3.13055 D12 -1.06370 -0.00016 0.00000 0.00774 0.00774 -1.05595 D13 -3.11468 0.00014 0.00000 -0.01067 -0.01057 -3.12525 D14 -1.01577 -0.00001 0.00000 -0.01013 -0.01003 -1.02580 D15 1.08127 0.00015 0.00000 -0.01050 -0.01040 1.07088 D16 -1.11064 0.00019 0.00000 -0.00945 -0.00955 -1.12019 D17 0.98827 0.00004 0.00000 -0.00891 -0.00901 0.97926 D18 3.08531 0.00020 0.00000 -0.00928 -0.00937 3.07594 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.060210 0.001800 NO RMS Displacement 0.020324 0.001200 NO Predicted change in Energy=-2.239243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018420 0.161920 0.017333 2 6 0 0.003118 0.128974 1.113152 3 6 0 1.426177 -0.170580 1.637295 4 6 0 2.512999 -0.003736 0.569258 5 1 0 2.523323 1.017019 0.166712 6 1 0 3.510664 -0.211922 0.973477 7 1 0 2.342768 -0.687595 -0.271282 8 1 0 1.469757 -1.199542 2.017300 9 1 0 -0.727971 -0.615639 1.444386 10 1 0 -0.352577 1.108118 1.454897 11 1 0 1.652484 0.472823 2.496573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096525 0.000000 3 C 2.195835 1.545819 0.000000 4 C 2.596179 2.571563 1.532880 0.000000 5 H 2.685883 2.834750 2.185574 1.097311 0.000000 6 H 3.675378 3.526840 2.188024 1.096390 1.770878 7 H 2.525902 2.838557 2.179474 1.096881 1.769223 8 H 2.840443 2.175654 1.097755 2.148285 3.073731 9 H 1.773286 1.094831 2.208087 3.412354 3.856026 10 H 1.753152 1.096372 2.198250 3.198766 3.152542 11 H 3.005862 2.180022 1.097060 2.163825 2.546127 6 7 8 9 10 6 H 0.000000 7 H 1.771911 0.000000 8 H 2.496049 2.502368 0.000000 9 H 4.283780 3.518257 2.345033 0.000000 10 H 4.110827 3.670036 2.993742 1.764191 0.000000 11 H 2.498305 3.079623 1.749255 2.821066 2.347117 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4317372 8.2622669 7.3259492 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0233847941 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000259 -0.008433 0.000545 Rot= 0.999999 0.000192 0.000077 -0.001239 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140017306 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000549213 -0.002704015 -0.000139302 2 6 0.000840295 0.004133869 0.000270289 3 6 -0.000565254 -0.003261534 -0.000662905 4 6 0.000185159 0.001814273 0.000436588 5 1 0.000024814 0.000025953 -0.000018108 6 1 -0.000040881 0.000025207 0.000032250 7 1 -0.000000006 0.000031138 0.000018147 8 1 0.000006274 -0.000011674 -0.000046698 9 1 0.000048017 -0.000013740 0.000047606 10 1 0.000064368 -0.000028142 0.000025970 11 1 -0.000013574 -0.000011336 0.000036163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133869 RMS 0.001106926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988330 RMS 0.000479092 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-04 DEPred=-2.24D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.3673D+00 5.3241D-01 Trust test= 9.87D-01 RLast= 1.77D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01197 0.04298 0.04394 0.05316 Eigenvalues --- 0.05375 0.05505 0.08127 0.11866 0.14916 Eigenvalues --- 0.15680 0.15885 0.16302 0.16579 0.17383 Eigenvalues --- 0.22146 0.29653 0.31760 0.33784 0.34012 Eigenvalues --- 0.34121 0.34206 0.34214 0.34483 0.34716 Eigenvalues --- 0.350191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.24780066D-07 EMin= 2.94815208D-03 Quartic linear search produced a step of 0.01539. Iteration 1 RMS(Cart)= 0.00050644 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07213 0.00007 -0.00000 0.00020 0.00019 2.07233 R2 2.92118 -0.00017 -0.00002 -0.00049 -0.00052 2.92066 R3 2.06893 -0.00001 -0.00000 -0.00004 -0.00004 2.06889 R4 2.07184 -0.00004 0.00001 -0.00009 -0.00008 2.07177 R5 2.89672 -0.00000 -0.00000 0.00004 0.00004 2.89676 R6 2.07446 -0.00001 0.00000 0.00000 0.00001 2.07446 R7 2.07314 0.00002 0.00000 0.00002 0.00002 2.07316 R8 2.07362 0.00003 0.00000 0.00010 0.00010 2.07372 R9 2.07188 -0.00003 0.00000 -0.00009 -0.00009 2.07179 R10 2.07280 -0.00003 0.00000 -0.00012 -0.00012 2.07269 A1 1.94202 0.00004 -0.00001 0.00049 0.00047 1.94249 A2 1.88564 -0.00068 0.00041 0.00013 0.00054 1.88618 A3 1.85282 0.00078 -0.00040 0.00045 0.00005 1.85287 A4 1.96098 -0.00047 0.00021 -0.00064 -0.00043 1.96055 A5 1.94554 0.00031 -0.00021 -0.00044 -0.00066 1.94489 A6 1.87177 0.00007 0.00001 0.00007 0.00007 1.87184 A7 1.97726 -0.00003 -0.00001 -0.00010 -0.00011 1.97714 A8 1.91300 -0.00001 -0.00001 -0.00027 -0.00028 1.91272 A9 1.91966 0.00003 -0.00001 0.00038 0.00036 1.92002 A10 1.89132 0.00072 -0.00037 -0.00027 -0.00064 1.89068 A11 1.91308 -0.00069 0.00039 0.00021 0.00060 1.91369 A12 1.84461 -0.00001 0.00000 0.00005 0.00006 1.84466 A13 1.94284 0.00004 0.00001 0.00032 0.00033 1.94317 A14 1.94724 -0.00007 0.00001 -0.00041 -0.00040 1.94684 A15 1.93481 0.00001 -0.00001 0.00002 0.00001 1.93482 A16 1.87898 -0.00000 -0.00000 -0.00018 -0.00018 1.87879 A17 1.87581 -0.00002 0.00000 0.00001 0.00001 1.87582 A18 1.88111 0.00003 -0.00000 0.00024 0.00024 1.88135 D1 0.25133 0.00199 0.00000 0.00000 -0.00000 0.25133 D2 -1.86334 0.00110 0.00048 0.00061 0.00109 -1.86224 D3 2.39900 0.00109 0.00049 0.00049 0.00097 2.39997 D4 2.36828 0.00080 0.00066 0.00007 0.00073 2.36901 D5 0.25361 -0.00009 0.00114 0.00068 0.00182 0.25544 D6 -1.76724 -0.00009 0.00114 0.00056 0.00171 -1.76553 D7 -1.81332 0.00078 0.00066 -0.00060 0.00006 -1.81326 D8 2.35519 -0.00011 0.00114 0.00001 0.00115 2.35635 D9 0.33434 -0.00012 0.00115 -0.00011 0.00104 0.33538 D10 1.03111 -0.00031 0.00012 0.00017 0.00029 1.03139 D11 3.13055 -0.00033 0.00012 -0.00012 0.00001 3.13056 D12 -1.05595 -0.00033 0.00012 -0.00007 0.00005 -1.05590 D13 -3.12525 0.00016 -0.00016 -0.00043 -0.00059 -3.12584 D14 -1.02580 0.00014 -0.00015 -0.00072 -0.00087 -1.02668 D15 1.07088 0.00015 -0.00016 -0.00067 -0.00083 1.07005 D16 -1.12019 0.00018 -0.00015 -0.00041 -0.00055 -1.12074 D17 0.97926 0.00016 -0.00014 -0.00069 -0.00083 0.97842 D18 3.07594 0.00017 -0.00014 -0.00064 -0.00079 3.07515 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.546220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5458 -DE/DX = -0.0002 ! ! R3 R(2,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2696 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.0392 -DE/DX = -0.0007 ! ! A3 A(1,2,10) 106.1587 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 112.3557 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.4714 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.2445 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 113.2885 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6066 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9886 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3649 -DE/DX = 0.0007 ! ! A11 A(4,3,11) 109.6116 -DE/DX = -0.0007 ! ! A12 A(8,3,11) 105.6881 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3167 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5687 -DE/DX = -0.0001 ! ! A15 A(3,4,7) 110.8564 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6574 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.476 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7797 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 14.4003 -DE/DX = 0.002 ! ! D2 D(1,2,3,8) -106.7612 -DE/DX = 0.0011 ! ! D3 D(1,2,3,11) 137.4526 -DE/DX = 0.0011 ! ! D4 D(9,2,3,4) 135.6924 -DE/DX = 0.0008 ! ! D5 D(9,2,3,8) 14.5309 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -101.2553 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -103.8958 -DE/DX = 0.0008 ! ! D8 D(10,2,3,8) 134.9427 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 19.1565 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.078 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.3674 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.5017 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.0636 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -58.7742 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.3567 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -64.182 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.1074 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.2383 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594667 RMS(Int)= 0.00731080 Iteration 2 RMS(Cart)= 0.00005626 RMS(Int)= 0.00731062 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731062 Iteration 1 RMS(Cart)= 0.00370483 RMS(Int)= 0.00455349 Iteration 2 RMS(Cart)= 0.00230800 RMS(Int)= 0.00506013 Iteration 3 RMS(Cart)= 0.00143770 RMS(Int)= 0.00579324 Iteration 4 RMS(Cart)= 0.00089553 RMS(Int)= 0.00635823 Iteration 5 RMS(Cart)= 0.00055780 RMS(Int)= 0.00674123 Iteration 6 RMS(Cart)= 0.00034743 RMS(Int)= 0.00698973 Iteration 7 RMS(Cart)= 0.00021640 RMS(Int)= 0.00714794 Iteration 8 RMS(Cart)= 0.00013478 RMS(Int)= 0.00724772 Iteration 9 RMS(Cart)= 0.00008395 RMS(Int)= 0.00731033 Iteration 10 RMS(Cart)= 0.00005229 RMS(Int)= 0.00734949 Iteration 11 RMS(Cart)= 0.00003257 RMS(Int)= 0.00737395 Iteration 12 RMS(Cart)= 0.00002028 RMS(Int)= 0.00738922 Iteration 13 RMS(Cart)= 0.00001263 RMS(Int)= 0.00739873 Iteration 14 RMS(Cart)= 0.00000787 RMS(Int)= 0.00740466 Iteration 15 RMS(Cart)= 0.00000490 RMS(Int)= 0.00740835 Iteration 16 RMS(Cart)= 0.00000305 RMS(Int)= 0.00741066 Iteration 17 RMS(Cart)= 0.00000190 RMS(Int)= 0.00741209 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00741298 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00741354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028783 0.127065 0.016304 2 6 0 0.004441 0.135987 1.112470 3 6 0 1.424682 -0.180560 1.633482 4 6 0 2.514259 0.000949 0.570615 5 1 0 2.523879 1.026308 0.179757 6 1 0 3.510993 -0.209666 0.975750 7 1 0 2.348055 -0.673567 -0.278169 8 1 0 1.453765 -1.207600 2.020061 9 1 0 -0.725831 -0.603554 1.456571 10 1 0 -0.347738 1.119633 1.444680 11 1 0 1.664599 0.464844 2.487578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096705 0.000000 3 C 2.196010 1.545556 0.000000 4 C 2.605807 2.571193 1.532909 0.000000 5 H 2.711354 2.830229 2.185883 1.097371 0.000000 6 H 3.682925 3.526198 2.187727 1.096344 1.770771 7 H 2.525289 2.842848 2.179469 1.096827 1.769233 8 H 2.827423 2.174739 1.097770 2.164748 3.085808 9 H 1.758990 1.094817 2.198847 3.412994 3.853222 10 H 1.768384 1.096336 2.206269 3.194757 3.139256 11 H 3.014769 2.180641 1.097081 2.147526 2.525795 6 7 8 9 10 6 H 0.000000 7 H 1.771987 0.000000 8 H 2.513691 2.523253 0.000000 9 H 4.282173 3.530298 2.330887 0.000000 10 H 4.108131 3.667571 2.998748 1.764219 0.000000 11 H 2.479871 3.067972 1.749312 2.814002 2.359213 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4281450 8.2605980 7.3278537 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0225294639 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001433 0.009608 -0.002299 Rot= 0.999999 -0.001554 0.000247 0.000527 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140170109 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000063083 -0.000164533 0.000011496 2 6 -0.000074601 -0.000312466 0.000337984 3 6 0.000051322 0.001054309 0.000050103 4 6 -0.000049289 -0.000550807 -0.000148754 5 1 -0.000296804 -0.000075139 0.000282425 6 1 0.000009093 -0.000036814 -0.000009986 7 1 0.000277003 0.000043307 -0.000309469 8 1 0.001234457 -0.000077540 -0.001383682 9 1 -0.000679868 0.000442219 0.001257178 10 1 0.000863371 0.000097931 -0.001265260 11 1 -0.001397768 -0.000420467 0.001177965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397768 RMS 0.000641954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066867 RMS 0.000508592 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01198 0.04309 0.04388 0.05322 Eigenvalues --- 0.05373 0.05507 0.08124 0.11862 0.14930 Eigenvalues --- 0.15678 0.15886 0.16313 0.16551 0.17407 Eigenvalues --- 0.22102 0.29659 0.31748 0.33783 0.34012 Eigenvalues --- 0.34121 0.34206 0.34215 0.34484 0.34714 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23472538D-04 EMin= 2.94833544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01988046 RMS(Int)= 0.00040139 Iteration 2 RMS(Cart)= 0.00040436 RMS(Int)= 0.00009326 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009326 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R2 2.92068 -0.00026 0.00000 -0.00211 -0.00211 2.91856 R3 2.06890 0.00055 0.00000 -0.00009 -0.00009 2.06881 R4 2.07177 -0.00057 0.00000 0.00038 0.00038 2.07215 R5 2.89678 0.00001 0.00000 -0.00015 -0.00015 2.89663 R6 2.07449 -0.00038 0.00000 0.00024 0.00024 2.07472 R7 2.07318 0.00036 0.00000 0.00004 0.00004 2.07322 R8 2.07373 -0.00017 0.00000 0.00009 0.00009 2.07382 R9 2.07179 0.00001 0.00000 -0.00003 -0.00003 2.07176 R10 2.07270 0.00017 0.00000 -0.00008 -0.00008 2.07262 A1 1.94240 -0.00014 0.00000 -0.00050 -0.00076 1.94164 A2 1.86340 0.00033 0.00000 0.02598 0.02576 1.88916 A3 1.87595 -0.00020 0.00000 -0.02477 -0.02503 1.85092 A4 1.94835 0.00039 0.00000 0.01293 0.01285 1.96119 A5 1.95713 -0.00039 0.00000 -0.01385 -0.01395 1.94318 A6 1.87188 0.00003 0.00000 0.00081 0.00087 1.87275 A7 1.97705 0.00001 0.00000 -0.00027 -0.00042 1.97663 A8 1.91205 0.00089 0.00000 -0.00016 -0.00032 1.91173 A9 1.92081 -0.00096 0.00000 -0.00084 -0.00099 1.91982 A10 1.91359 -0.00102 0.00000 -0.02389 -0.02387 1.88971 A11 1.89093 0.00104 0.00000 0.02486 0.02489 1.91583 A12 1.84465 0.00002 0.00000 0.00044 0.00061 1.84525 A13 1.94317 -0.00067 0.00000 0.00065 0.00065 1.94382 A14 1.94684 0.00001 0.00000 0.00005 0.00005 1.94689 A15 1.93482 0.00066 0.00000 -0.00063 -0.00063 1.93419 A16 1.87879 0.00023 0.00000 -0.00028 -0.00028 1.87851 A17 1.87582 -0.00001 0.00000 -0.00001 -0.00001 1.87581 A18 1.88135 -0.00023 0.00000 0.00021 0.00021 1.88156 D1 0.31415 -0.00020 0.00000 0.00000 0.00001 0.31417 D2 -1.82835 0.00045 0.00000 0.03122 0.03124 -1.79711 D3 2.43383 0.00045 0.00000 0.03126 0.03125 2.46508 D4 2.39426 0.00038 0.00000 0.04120 0.04128 2.43554 D5 0.25176 0.00103 0.00000 0.07242 0.07251 0.32426 D6 -1.76925 0.00103 0.00000 0.07246 0.07252 -1.69673 D7 -1.78791 0.00041 0.00000 0.04168 0.04159 -1.74632 D8 2.35277 0.00106 0.00000 0.07289 0.07282 2.42559 D9 0.33176 0.00107 0.00000 0.07293 0.07283 0.40459 D10 1.02090 -0.00024 0.00000 0.00829 0.00829 1.02919 D11 3.12007 -0.00039 0.00000 0.00842 0.00842 3.12849 D12 -1.06639 -0.00022 0.00000 0.00829 0.00829 -1.05810 D13 -3.12063 0.00017 0.00000 -0.00980 -0.00970 -3.13032 D14 -1.02146 0.00002 0.00000 -0.00967 -0.00957 -1.03103 D15 1.07526 0.00018 0.00000 -0.00980 -0.00970 1.06556 D16 -1.11546 0.00023 0.00000 -0.00836 -0.00846 -1.12392 D17 0.98370 0.00008 0.00000 -0.00823 -0.00833 0.97537 D18 3.08043 0.00024 0.00000 -0.00836 -0.00846 3.07197 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.060083 0.001800 NO RMS Displacement 0.019896 0.001200 NO Predicted change in Energy=-2.181156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028319 0.111753 0.016744 2 6 0 0.003662 0.125879 1.112880 3 6 0 1.424757 -0.178773 1.635337 4 6 0 2.512974 0.005444 0.571654 5 1 0 2.521726 1.031295 0.181938 6 1 0 3.510339 -0.204943 0.975313 7 1 0 2.345965 -0.668135 -0.277658 8 1 0 1.468722 -1.214454 1.997011 9 1 0 -0.739166 -0.586214 1.486580 10 1 0 -0.325407 1.127928 1.412886 11 1 0 1.647069 0.450061 2.506416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096693 0.000000 3 C 2.194465 1.544437 0.000000 4 C 2.603344 2.569840 1.532832 0.000000 5 H 2.715802 2.833211 2.186316 1.097418 0.000000 6 H 3.679844 3.524933 2.187686 1.096331 1.770617 7 H 2.516371 2.837330 2.178911 1.096783 1.769232 8 H 2.814500 2.173610 1.097896 2.147151 3.073548 9 H 1.775634 1.094770 2.206966 3.429805 3.866761 10 H 1.752166 1.096537 2.195456 3.166078 3.103344 11 H 3.019908 2.178950 1.097103 2.165821 2.550698 6 7 8 9 10 6 H 0.000000 7 H 1.772076 0.000000 8 H 2.496233 2.498428 0.000000 9 H 4.297098 3.554895 2.351594 0.000000 10 H 4.084234 3.635933 3.007799 1.764911 0.000000 11 H 2.499016 3.080566 1.749832 2.794289 2.354989 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4289993 8.2735119 7.3341534 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0484093979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000622 -0.008213 0.001037 Rot= 0.999999 0.000210 0.000032 -0.001204 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140385406 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000704967 -0.003135986 0.000063256 2 6 0.001068314 0.004767918 0.000101598 3 6 -0.000608223 -0.003839856 -0.000874275 4 6 0.000231937 0.002220917 0.000609174 5 1 0.000000672 0.000001365 -0.000002748 6 1 -0.000007204 0.000000227 0.000012084 7 1 0.000005114 0.000002874 0.000000211 8 1 0.000007707 -0.000023720 -0.000010769 9 1 0.000001293 0.000005060 0.000046710 10 1 0.000017440 0.000009470 0.000020670 11 1 -0.000012083 -0.000008269 0.000034089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767918 RMS 0.001296400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333809 RMS 0.000560782 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-04 DEPred=-2.18D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.3673D+00 5.2012D-01 Trust test= 9.87D-01 RLast= 1.73D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01220 0.04297 0.04399 0.05326 Eigenvalues --- 0.05373 0.05508 0.08129 0.11842 0.14914 Eigenvalues --- 0.15672 0.15883 0.16301 0.16577 0.17378 Eigenvalues --- 0.22149 0.29651 0.31753 0.33785 0.34012 Eigenvalues --- 0.34121 0.34207 0.34215 0.34487 0.34711 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18575890D-07 EMin= 2.94887850D-03 Quartic linear search produced a step of 0.01464. Iteration 1 RMS(Cart)= 0.00038606 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07245 -0.00000 -0.00000 -0.00001 -0.00001 2.07244 R2 2.91856 -0.00011 -0.00003 -0.00034 -0.00037 2.91820 R3 2.06881 0.00001 -0.00000 0.00001 0.00001 2.06883 R4 2.07215 0.00001 0.00001 0.00006 0.00006 2.07222 R5 2.89663 0.00000 -0.00000 0.00002 0.00002 2.89665 R6 2.07472 0.00002 0.00000 0.00007 0.00008 2.07480 R7 2.07322 0.00002 0.00000 0.00004 0.00004 2.07326 R8 2.07382 0.00000 0.00000 0.00001 0.00001 2.07383 R9 2.07176 -0.00000 -0.00000 -0.00000 -0.00000 2.07176 R10 2.07262 -0.00000 -0.00000 -0.00001 -0.00002 2.07260 A1 1.94164 0.00002 -0.00001 0.00038 0.00037 1.94201 A2 1.88916 -0.00082 0.00038 0.00015 0.00052 1.88968 A3 1.85092 0.00089 -0.00037 0.00020 -0.00017 1.85075 A4 1.96119 -0.00048 0.00019 -0.00026 -0.00007 1.96112 A5 1.94318 0.00042 -0.00020 -0.00027 -0.00048 1.94271 A6 1.87275 0.00002 0.00001 -0.00019 -0.00017 1.87258 A7 1.97663 -0.00001 -0.00001 -0.00002 -0.00003 1.97660 A8 1.91173 -0.00002 -0.00000 -0.00009 -0.00010 1.91163 A9 1.91982 0.00003 -0.00001 0.00017 0.00016 1.91997 A10 1.88971 0.00085 -0.00035 -0.00003 -0.00038 1.88934 A11 1.91583 -0.00083 0.00036 0.00005 0.00042 1.91624 A12 1.84525 -0.00001 0.00001 -0.00009 -0.00008 1.84518 A13 1.94382 0.00001 0.00001 0.00010 0.00011 1.94393 A14 1.94689 -0.00002 0.00000 -0.00012 -0.00012 1.94677 A15 1.93419 0.00001 -0.00001 -0.00001 -0.00002 1.93417 A16 1.87851 0.00001 -0.00000 0.00000 -0.00000 1.87851 A17 1.87581 -0.00000 -0.00000 0.00001 0.00001 1.87583 A18 1.88156 0.00001 0.00000 0.00002 0.00003 1.88159 D1 0.31417 0.00233 0.00000 0.00000 -0.00000 0.31416 D2 -1.79711 0.00127 0.00046 0.00011 0.00057 -1.79654 D3 2.46508 0.00127 0.00046 0.00018 0.00063 2.46571 D4 2.43554 0.00095 0.00060 0.00029 0.00089 2.43643 D5 0.32426 -0.00012 0.00106 0.00040 0.00146 0.32573 D6 -1.69673 -0.00011 0.00106 0.00046 0.00153 -1.69520 D7 -1.74632 0.00094 0.00061 -0.00032 0.00028 -1.74604 D8 2.42559 -0.00013 0.00107 -0.00021 0.00086 2.42644 D9 0.40459 -0.00013 0.00107 -0.00015 0.00092 0.40551 D10 1.02919 -0.00039 0.00012 -0.00025 -0.00013 1.02907 D11 3.12849 -0.00039 0.00012 -0.00026 -0.00014 3.12835 D12 -1.05810 -0.00039 0.00012 -0.00032 -0.00020 -1.05830 D13 -3.13032 0.00019 -0.00014 -0.00040 -0.00054 -3.13086 D14 -1.03103 0.00019 -0.00014 -0.00041 -0.00055 -1.03158 D15 1.06556 0.00018 -0.00014 -0.00047 -0.00061 1.06495 D16 -1.12392 0.00020 -0.00012 -0.00049 -0.00062 -1.12454 D17 0.97537 0.00020 -0.00012 -0.00051 -0.00063 0.97474 D18 3.07197 0.00020 -0.00012 -0.00057 -0.00069 3.07128 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001149 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-9.027825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5444 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0965 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2478 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.2408 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.0499 -DE/DX = 0.0009 ! ! A4 A(3,2,9) 112.3682 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.3362 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.3007 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2528 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5339 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9975 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2727 -DE/DX = 0.0008 ! ! A11 A(4,3,11) 109.7688 -DE/DX = -0.0008 ! ! A12 A(8,3,11) 105.7253 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3729 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5486 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8209 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6309 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4762 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8055 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.0003 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) -102.967 -DE/DX = 0.0013 ! ! D3 D(1,2,3,11) 141.2386 -DE/DX = 0.0013 ! ! D4 D(9,2,3,4) 139.5462 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) 18.5789 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -97.2155 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -100.0567 -DE/DX = 0.0009 ! ! D8 D(10,2,3,8) 138.9759 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 23.1816 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9685 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.249 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.6249 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.3544 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.0739 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 61.0522 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.3957 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.8848 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.0109 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00595666 RMS(Int)= 0.00731127 Iteration 2 RMS(Cart)= 0.00005612 RMS(Int)= 0.00731109 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731109 Iteration 1 RMS(Cart)= 0.00371197 RMS(Int)= 0.00455467 Iteration 2 RMS(Cart)= 0.00231294 RMS(Int)= 0.00506139 Iteration 3 RMS(Cart)= 0.00144108 RMS(Int)= 0.00579477 Iteration 4 RMS(Cart)= 0.00089781 RMS(Int)= 0.00636010 Iteration 5 RMS(Cart)= 0.00055933 RMS(Int)= 0.00674339 Iteration 6 RMS(Cart)= 0.00034845 RMS(Int)= 0.00699215 Iteration 7 RMS(Cart)= 0.00021708 RMS(Int)= 0.00715055 Iteration 8 RMS(Cart)= 0.00013523 RMS(Int)= 0.00725047 Iteration 9 RMS(Cart)= 0.00008424 RMS(Int)= 0.00731317 Iteration 10 RMS(Cart)= 0.00005248 RMS(Int)= 0.00735241 Iteration 11 RMS(Cart)= 0.00003269 RMS(Int)= 0.00737692 Iteration 12 RMS(Cart)= 0.00002037 RMS(Int)= 0.00739221 Iteration 13 RMS(Cart)= 0.00001269 RMS(Int)= 0.00740175 Iteration 14 RMS(Cart)= 0.00000790 RMS(Int)= 0.00740769 Iteration 15 RMS(Cart)= 0.00000492 RMS(Int)= 0.00741140 Iteration 16 RMS(Cart)= 0.00000307 RMS(Int)= 0.00741371 Iteration 17 RMS(Cart)= 0.00000191 RMS(Int)= 0.00741515 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00741604 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00741660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039890 0.077298 0.017353 2 6 0 0.005001 0.132805 1.111792 3 6 0 1.423297 -0.188860 1.631099 4 6 0 2.514519 0.010081 0.573135 5 1 0 2.522204 1.040341 0.195167 6 1 0 3.511014 -0.202630 0.977720 7 1 0 2.351865 -0.654152 -0.284343 8 1 0 1.452723 -1.222642 1.999770 9 1 0 -0.736777 -0.573570 1.498253 10 1 0 -0.320629 1.138849 1.402167 11 1 0 1.658996 0.442318 2.496988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096765 0.000000 3 C 2.194524 1.544251 0.000000 4 C 2.615037 2.569610 1.532850 0.000000 5 H 2.742881 2.828451 2.186420 1.097431 0.000000 6 H 3.689117 3.524574 2.187614 1.096328 1.770624 7 H 2.519232 2.841877 2.178911 1.096782 1.769251 8 H 2.801377 2.172934 1.097948 2.163863 3.085688 9 H 1.761348 1.094784 2.198083 3.430367 3.863120 10 H 1.767318 1.096575 2.203746 3.162195 3.090025 11 H 3.027878 2.179510 1.097134 2.149408 2.530047 6 7 8 9 10 6 H 0.000000 7 H 1.772090 0.000000 8 H 2.514274 2.519684 0.000000 9 H 4.295612 3.567051 2.338103 0.000000 10 H 4.081814 3.633372 3.013063 1.764877 0.000000 11 H 2.480746 3.068895 1.749819 2.787334 2.367003 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4269179 8.2701390 7.3354335 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0443598733 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001707 0.009562 -0.002735 Rot= 0.999999 -0.001568 0.000284 0.000524 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140593618 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041648 -0.000602065 0.000036848 2 6 0.000078248 0.000365060 0.000425157 3 6 -0.000012523 0.000515528 -0.000091536 4 6 -0.000019628 -0.000237076 -0.000054300 5 1 -0.000300646 -0.000081913 0.000282673 6 1 0.000008146 -0.000042233 -0.000017270 7 1 0.000280428 0.000046937 -0.000314099 8 1 0.001213106 -0.000049722 -0.001381822 9 1 -0.000653444 0.000504730 0.001229367 10 1 0.000848933 0.000013524 -0.001272957 11 1 -0.001400973 -0.000432769 0.001157940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400973 RMS 0.000622482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044611 RMS 0.000505041 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01221 0.04314 0.04388 0.05329 Eigenvalues --- 0.05372 0.05509 0.08127 0.11839 0.14927 Eigenvalues --- 0.15671 0.15884 0.16312 0.16550 0.17402 Eigenvalues --- 0.22106 0.29656 0.31741 0.33784 0.34012 Eigenvalues --- 0.34121 0.34207 0.34215 0.34488 0.34709 Eigenvalues --- 0.350221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.11995124D-04 EMin= 2.94904135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01947163 RMS(Int)= 0.00038403 Iteration 2 RMS(Cart)= 0.00038656 RMS(Int)= 0.00008910 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008910 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07259 -0.00000 0.00000 -0.00000 -0.00000 2.07258 R2 2.91821 -0.00030 0.00000 -0.00246 -0.00246 2.91575 R3 2.06884 0.00055 0.00000 -0.00002 -0.00002 2.06883 R4 2.07223 -0.00058 0.00000 0.00035 0.00035 2.07258 R5 2.89667 0.00001 0.00000 -0.00016 -0.00016 2.89651 R6 2.07482 -0.00038 0.00000 0.00024 0.00024 2.07506 R7 2.07328 0.00036 0.00000 0.00010 0.00010 2.07338 R8 2.07384 -0.00018 0.00000 0.00007 0.00007 2.07392 R9 2.07176 0.00001 0.00000 -0.00004 -0.00004 2.07172 R10 2.07262 0.00018 0.00000 -0.00006 -0.00006 2.07255 A1 1.94187 -0.00015 0.00000 -0.00053 -0.00077 1.94110 A2 1.86697 0.00021 0.00000 0.02537 0.02515 1.89213 A3 1.87393 -0.00008 0.00000 -0.02410 -0.02435 1.84959 A4 1.94893 0.00032 0.00000 0.01251 0.01243 1.96136 A5 1.95496 -0.00032 0.00000 -0.01374 -0.01383 1.94113 A6 1.87263 0.00003 0.00000 0.00092 0.00099 1.87362 A7 1.97653 0.00000 0.00000 -0.00035 -0.00049 1.97604 A8 1.91098 0.00087 0.00000 -0.00015 -0.00030 1.91067 A9 1.92078 -0.00095 0.00000 -0.00108 -0.00122 1.91956 A10 1.91227 -0.00088 0.00000 -0.02338 -0.02337 1.88890 A11 1.89349 0.00093 0.00000 0.02451 0.02454 1.91803 A12 1.84513 0.00003 0.00000 0.00054 0.00070 1.84583 A13 1.94393 -0.00067 0.00000 0.00050 0.00050 1.94444 A14 1.94677 0.00002 0.00000 0.00001 0.00001 1.94678 A15 1.93417 0.00067 0.00000 -0.00045 -0.00045 1.93371 A16 1.87851 0.00023 0.00000 -0.00023 -0.00023 1.87828 A17 1.87583 -0.00001 0.00000 -0.00000 -0.00000 1.87583 A18 1.88159 -0.00024 0.00000 0.00016 0.00016 1.88175 D1 0.37699 0.00012 0.00000 0.00000 0.00001 0.37700 D2 -1.76266 0.00062 0.00000 0.03054 0.03056 -1.73210 D3 2.49957 0.00063 0.00000 0.03059 0.03059 2.53015 D4 2.46166 0.00050 0.00000 0.04021 0.04028 2.50194 D5 0.32202 0.00100 0.00000 0.07075 0.07083 0.39285 D6 -1.69894 0.00100 0.00000 0.07080 0.07085 -1.62809 D7 -1.72064 0.00054 0.00000 0.04058 0.04050 -1.68014 D8 2.42290 0.00104 0.00000 0.07112 0.07105 2.49395 D9 0.40194 0.00104 0.00000 0.07117 0.07108 0.47301 D10 1.01859 -0.00029 0.00000 0.00868 0.00868 1.02726 D11 3.11786 -0.00044 0.00000 0.00874 0.00874 3.12660 D12 -1.06879 -0.00027 0.00000 0.00865 0.00865 -1.06014 D13 -3.12567 0.00019 0.00000 -0.00897 -0.00888 -3.13455 D14 -1.02640 0.00004 0.00000 -0.00891 -0.00882 -1.03522 D15 1.07014 0.00020 0.00000 -0.00900 -0.00891 1.06123 D16 -1.11923 0.00026 0.00000 -0.00741 -0.00750 -1.12674 D17 0.98004 0.00011 0.00000 -0.00735 -0.00744 0.97260 D18 3.07658 0.00028 0.00000 -0.00744 -0.00753 3.06905 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.059961 0.001800 NO RMS Displacement 0.019489 0.001200 NO Predicted change in Energy=-2.118961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039143 0.062162 0.018437 2 6 0 0.004321 0.122939 1.112653 3 6 0 1.423341 -0.187067 1.633204 4 6 0 2.512925 0.014467 0.574167 5 1 0 2.519912 1.045344 0.197758 6 1 0 3.510084 -0.198468 0.976943 7 1 0 2.349088 -0.648448 -0.284062 8 1 0 1.467500 -1.228848 1.977460 9 1 0 -0.748908 -0.555043 1.526800 10 1 0 -0.298559 1.145043 1.370437 11 1 0 1.641760 0.427759 2.515303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096764 0.000000 3 C 2.192818 1.542950 0.000000 4 C 2.612310 2.568040 1.532766 0.000000 5 H 2.747283 2.831265 2.186735 1.097470 0.000000 6 H 3.685604 3.523080 2.187534 1.096310 1.770491 7 H 2.510004 2.836156 2.178484 1.096748 1.769255 8 H 2.788270 2.171661 1.098076 2.146620 3.073574 9 H 1.777602 1.094775 2.205764 3.445491 3.874632 10 H 1.751523 1.096761 2.192830 3.133160 3.054324 11 H 3.032068 2.177509 1.097186 2.167429 2.554129 6 7 8 9 10 6 H 0.000000 7 H 1.772154 0.000000 8 H 2.496971 2.495705 0.000000 9 H 4.309118 3.589641 2.359994 0.000000 10 H 4.057785 3.600557 3.020397 1.765660 0.000000 11 H 2.499869 3.081393 1.750426 2.767369 2.364329 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4279021 8.2851268 7.3427853 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0745020207 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000861 -0.008033 0.001471 Rot= 0.999999 0.000214 -0.000005 -0.001175 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140802411 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000854910 -0.003449578 0.000227144 2 6 0.001257766 0.005250545 -0.000070495 3 6 -0.000646833 -0.004257468 -0.000973472 4 6 0.000249301 0.002466203 0.000727937 5 1 -0.000002823 -0.000001369 -0.000000749 6 1 -0.000007585 -0.000005206 0.000004114 7 1 0.000009019 -0.000000649 -0.000003838 8 1 0.000004294 -0.000017883 -0.000001571 9 1 -0.000005311 0.000013173 0.000040460 10 1 0.000004244 0.000010159 0.000020630 11 1 -0.000007163 -0.000007928 0.000029839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250545 RMS 0.001435560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589180 RMS 0.000622048 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-04 DEPred=-2.12D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.3673D+00 5.0761D-01 Trust test= 9.85D-01 RLast= 1.69D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01246 0.04295 0.04402 0.05335 Eigenvalues --- 0.05372 0.05510 0.08132 0.11824 0.14911 Eigenvalues --- 0.15662 0.15881 0.16298 0.16576 0.17373 Eigenvalues --- 0.22152 0.29649 0.31746 0.33788 0.34012 Eigenvalues --- 0.34122 0.34206 0.34214 0.34489 0.34707 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.38365598D-08 EMin= 2.94968696D-03 Quartic linear search produced a step of 0.01117. Iteration 1 RMS(Cart)= 0.00028396 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07258 -0.00000 -0.00000 -0.00001 -0.00001 2.07257 R2 2.91575 -0.00008 -0.00003 -0.00026 -0.00028 2.91547 R3 2.06883 0.00001 -0.00000 0.00002 0.00002 2.06884 R4 2.07258 0.00001 0.00000 0.00006 0.00007 2.07265 R5 2.89651 -0.00000 -0.00000 0.00000 -0.00000 2.89651 R6 2.07506 0.00002 0.00000 0.00006 0.00007 2.07513 R7 2.07338 0.00002 0.00000 0.00004 0.00004 2.07342 R8 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 R9 2.07172 -0.00000 -0.00000 -0.00001 -0.00001 2.07171 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 A1 1.94110 0.00003 -0.00001 0.00042 0.00041 1.94151 A2 1.89213 -0.00092 0.00028 0.00013 0.00041 1.89253 A3 1.84959 0.00098 -0.00027 0.00013 -0.00014 1.84945 A4 1.96136 -0.00052 0.00014 -0.00019 -0.00005 1.96131 A5 1.94113 0.00048 -0.00015 -0.00022 -0.00037 1.94075 A6 1.87362 0.00001 0.00001 -0.00027 -0.00026 1.87336 A7 1.97604 -0.00002 -0.00001 -0.00008 -0.00009 1.97595 A8 1.91067 -0.00002 -0.00000 -0.00006 -0.00006 1.91061 A9 1.91956 0.00004 -0.00001 0.00016 0.00014 1.91970 A10 1.88890 0.00095 -0.00026 0.00004 -0.00022 1.88868 A11 1.91803 -0.00092 0.00027 0.00005 0.00032 1.91835 A12 1.84583 -0.00002 0.00001 -0.00011 -0.00010 1.84574 A13 1.94444 -0.00000 0.00001 0.00005 0.00005 1.94449 A14 1.94678 -0.00001 0.00000 -0.00006 -0.00006 1.94672 A15 1.93371 0.00001 -0.00001 0.00002 0.00002 1.93373 A16 1.87828 0.00001 -0.00000 0.00003 0.00003 1.87831 A17 1.87583 -0.00000 -0.00000 0.00001 0.00001 1.87583 A18 1.88175 -0.00000 0.00000 -0.00005 -0.00004 1.88171 D1 0.37700 0.00259 0.00000 0.00000 -0.00000 0.37700 D2 -1.73210 0.00140 0.00034 0.00005 0.00039 -1.73171 D3 2.53015 0.00140 0.00034 0.00012 0.00046 2.53062 D4 2.50194 0.00105 0.00045 0.00033 0.00078 2.50273 D5 0.39285 -0.00014 0.00079 0.00038 0.00117 0.39402 D6 -1.62809 -0.00013 0.00079 0.00046 0.00125 -1.62684 D7 -1.68014 0.00104 0.00045 -0.00030 0.00015 -1.67999 D8 2.49395 -0.00015 0.00079 -0.00025 0.00054 2.49450 D9 0.47301 -0.00014 0.00079 -0.00017 0.00062 0.47363 D10 1.02726 -0.00043 0.00010 -0.00010 -0.00000 1.02726 D11 3.12660 -0.00043 0.00010 -0.00007 0.00003 3.12663 D12 -1.06014 -0.00043 0.00010 -0.00015 -0.00006 -1.06020 D13 -3.13455 0.00021 -0.00010 -0.00020 -0.00030 -3.13486 D14 -1.03522 0.00021 -0.00010 -0.00017 -0.00027 -1.03548 D15 1.06123 0.00020 -0.00010 -0.00026 -0.00035 1.06087 D16 -1.12674 0.00023 -0.00008 -0.00029 -0.00037 -1.12711 D17 0.97260 0.00022 -0.00008 -0.00025 -0.00034 0.97226 D18 3.06905 0.00022 -0.00008 -0.00034 -0.00042 3.06862 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-5.588536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5429 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2171 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.411 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 105.9736 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.3775 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.2183 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.3505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2189 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4736 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9824 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2262 -DE/DX = 0.001 ! ! A11 A(4,3,11) 109.8947 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.7585 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.408 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5424 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7937 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6175 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.477 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8164 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 21.6004 -DE/DX = 0.0026 ! ! D2 D(1,2,3,8) -99.2418 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) 144.967 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) 143.3508 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 22.5086 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -93.2826 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -96.2649 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) 142.8929 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 27.1018 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.8577 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.141 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.7417 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.5968 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.3135 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.8038 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.5572 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.726 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.8433 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596871 RMS(Int)= 0.00731192 Iteration 2 RMS(Cart)= 0.00005596 RMS(Int)= 0.00731175 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731175 Iteration 1 RMS(Cart)= 0.00372040 RMS(Int)= 0.00455599 Iteration 2 RMS(Cart)= 0.00231871 RMS(Int)= 0.00506280 Iteration 3 RMS(Cart)= 0.00144498 RMS(Int)= 0.00579647 Iteration 4 RMS(Cart)= 0.00090044 RMS(Int)= 0.00636216 Iteration 5 RMS(Cart)= 0.00056108 RMS(Int)= 0.00674579 Iteration 6 RMS(Cart)= 0.00034962 RMS(Int)= 0.00699482 Iteration 7 RMS(Cart)= 0.00021785 RMS(Int)= 0.00715342 Iteration 8 RMS(Cart)= 0.00013574 RMS(Int)= 0.00725349 Iteration 9 RMS(Cart)= 0.00008458 RMS(Int)= 0.00731630 Iteration 10 RMS(Cart)= 0.00005270 RMS(Int)= 0.00735562 Iteration 11 RMS(Cart)= 0.00003284 RMS(Int)= 0.00738018 Iteration 12 RMS(Cart)= 0.00002046 RMS(Int)= 0.00739551 Iteration 13 RMS(Cart)= 0.00001275 RMS(Int)= 0.00740507 Iteration 14 RMS(Cart)= 0.00000794 RMS(Int)= 0.00741103 Iteration 15 RMS(Cart)= 0.00000495 RMS(Int)= 0.00741474 Iteration 16 RMS(Cart)= 0.00000308 RMS(Int)= 0.00741706 Iteration 17 RMS(Cart)= 0.00000192 RMS(Int)= 0.00741850 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00741940 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00741996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051932 0.028040 0.020527 2 6 0 0.005725 0.129798 1.111110 3 6 0 1.421903 -0.197106 1.628635 4 6 0 2.514652 0.019048 0.575750 5 1 0 2.520623 1.054196 0.211210 6 1 0 3.510869 -0.196317 0.979544 7 1 0 2.355316 -0.634348 -0.290598 8 1 0 1.451415 -1.237025 1.980158 9 1 0 -0.745896 -0.542094 1.537955 10 1 0 -0.293905 1.155276 1.359280 11 1 0 1.653551 0.420373 2.505530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096837 0.000000 3 C 2.192919 1.542808 0.000000 4 C 2.625967 2.567798 1.532772 0.000000 5 H 2.776220 2.826490 2.186787 1.097476 0.000000 6 H 3.696431 3.522740 2.187488 1.096304 1.770510 7 H 2.516028 2.840648 2.178509 1.096756 1.769271 8 H 2.774994 2.171052 1.098122 2.163459 3.085786 9 H 1.763300 1.094792 2.196950 3.445561 3.870212 10 H 1.766770 1.096801 2.201247 3.129365 3.041357 11 H 3.039382 2.178112 1.097218 2.150955 2.533268 6 7 8 9 10 6 H 0.000000 7 H 1.772128 0.000000 8 H 2.515085 2.517259 0.000000 9 H 4.307137 3.601338 2.346624 0.000000 10 H 4.055529 3.597670 3.025680 1.765584 0.000000 11 H 2.481647 3.069731 1.750384 2.760415 2.376249 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4246842 8.2809943 7.3440123 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0689345279 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001954 0.009499 -0.003162 Rot= 0.999999 -0.001564 0.000321 0.000520 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141050232 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000127671 -0.000906757 0.000092001 2 6 0.000193290 0.000852894 0.000464592 3 6 -0.000060945 0.000138351 -0.000195772 4 6 0.000004505 -0.000027447 0.000015353 5 1 -0.000303541 -0.000087146 0.000283315 6 1 0.000011708 -0.000045099 -0.000021291 7 1 0.000281136 0.000053096 -0.000316556 8 1 0.001198179 -0.000023048 -0.001380201 9 1 -0.000625312 0.000560280 0.001198691 10 1 0.000832979 -0.000071189 -0.001274980 11 1 -0.001404328 -0.000443934 0.001134848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404328 RMS 0.000640052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027593 RMS 0.000509373 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01246 0.04317 0.04388 0.05337 Eigenvalues --- 0.05370 0.05510 0.08130 0.11822 0.14925 Eigenvalues --- 0.15660 0.15882 0.16309 0.16549 0.17398 Eigenvalues --- 0.22108 0.29655 0.31735 0.33787 0.34012 Eigenvalues --- 0.34121 0.34206 0.34215 0.34491 0.34705 Eigenvalues --- 0.350221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.99377548D-04 EMin= 2.94982265D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01902357 RMS(Int)= 0.00036541 Iteration 2 RMS(Cart)= 0.00036743 RMS(Int)= 0.00008457 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008457 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07272 -0.00000 0.00000 0.00001 0.00001 2.07273 R2 2.91548 -0.00032 0.00000 -0.00268 -0.00268 2.91280 R3 2.06886 0.00055 0.00000 0.00006 0.00006 2.06891 R4 2.07265 -0.00058 0.00000 0.00032 0.00032 2.07298 R5 2.89652 0.00001 0.00000 -0.00018 -0.00018 2.89634 R6 2.07515 -0.00039 0.00000 0.00023 0.00023 2.07538 R7 2.07344 0.00036 0.00000 0.00015 0.00015 2.07359 R8 2.07393 -0.00018 0.00000 0.00005 0.00005 2.07398 R9 2.07171 0.00001 0.00000 -0.00004 -0.00004 2.07168 R10 2.07257 0.00018 0.00000 -0.00004 -0.00004 2.07253 A1 1.94134 -0.00016 0.00000 -0.00054 -0.00077 1.94057 A2 1.86987 0.00012 0.00000 0.02469 0.02449 1.89436 A3 1.87272 0.00002 0.00000 -0.02340 -0.02364 1.84908 A4 1.94912 0.00028 0.00000 0.01211 0.01203 1.96116 A5 1.95301 -0.00027 0.00000 -0.01354 -0.01362 1.93939 A6 1.87343 0.00004 0.00000 0.00098 0.00104 1.87447 A7 1.97589 0.00001 0.00000 -0.00041 -0.00054 1.97535 A8 1.90997 0.00085 0.00000 -0.00008 -0.00023 1.90974 A9 1.92052 -0.00095 0.00000 -0.00133 -0.00147 1.91905 A10 1.91164 -0.00079 0.00000 -0.02281 -0.02280 1.88884 A11 1.89558 0.00084 0.00000 0.02408 0.02412 1.91970 A12 1.84568 0.00004 0.00000 0.00060 0.00076 1.84644 A13 1.94449 -0.00068 0.00000 0.00031 0.00031 1.94480 A14 1.94671 0.00003 0.00000 0.00002 0.00002 1.94673 A15 1.93373 0.00067 0.00000 -0.00025 -0.00025 1.93348 A16 1.87831 0.00023 0.00000 -0.00017 -0.00017 1.87814 A17 1.87583 -0.00001 0.00000 -0.00000 -0.00000 1.87583 A18 1.88171 -0.00024 0.00000 0.00009 0.00009 1.88180 D1 0.43982 0.00035 0.00000 0.00000 0.00001 0.43983 D2 -1.69783 0.00074 0.00000 0.02975 0.02977 -1.66806 D3 2.56447 0.00075 0.00000 0.02982 0.02982 2.59429 D4 2.52794 0.00058 0.00000 0.03912 0.03919 2.56713 D5 0.39030 0.00097 0.00000 0.06887 0.06895 0.45925 D6 -1.63059 0.00098 0.00000 0.06894 0.06899 -1.56159 D7 -1.65456 0.00063 0.00000 0.03942 0.03934 -1.61522 D8 2.49098 0.00102 0.00000 0.06917 0.06910 2.56008 D9 0.47009 0.00103 0.00000 0.06924 0.06915 0.53924 D10 1.01678 -0.00032 0.00000 0.00908 0.00908 1.02586 D11 3.11615 -0.00047 0.00000 0.00909 0.00909 3.12524 D12 -1.07068 -0.00030 0.00000 0.00905 0.00905 -1.06163 D13 -3.12969 0.00020 0.00000 -0.00803 -0.00794 -3.13763 D14 -1.03032 0.00005 0.00000 -0.00802 -0.00793 -1.03825 D15 1.06604 0.00022 0.00000 -0.00807 -0.00798 1.05806 D16 -1.12179 0.00028 0.00000 -0.00636 -0.00645 -1.12824 D17 0.97758 0.00013 0.00000 -0.00635 -0.00644 0.97114 D18 3.07393 0.00030 0.00000 -0.00639 -0.00648 3.06745 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.059536 0.001800 NO RMS Displacement 0.019042 0.001200 NO Predicted change in Energy=-2.050873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050952 0.013147 0.022217 2 6 0 0.005122 0.120217 1.112380 3 6 0 1.421944 -0.195318 1.630970 4 6 0 2.512805 0.023301 0.576774 5 1 0 2.518260 1.059196 0.214277 6 1 0 3.509728 -0.192794 0.978379 7 1 0 2.351897 -0.628339 -0.290582 8 1 0 1.466018 -1.242599 1.958697 9 1 0 -0.756905 -0.522548 1.564933 10 1 0 -0.272262 1.159452 1.327775 11 1 0 1.636667 0.406125 2.523280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096842 0.000000 3 C 2.191111 1.541390 0.000000 4 C 2.623068 2.566074 1.532678 0.000000 5 H 2.780640 2.829158 2.186947 1.097503 0.000000 6 H 3.692574 3.521107 2.187401 1.096284 1.770406 7 H 2.506598 2.834782 2.178229 1.096737 1.769275 8 H 2.761892 2.169731 1.098246 2.146620 3.073837 9 H 1.779132 1.094822 2.204273 3.459105 3.879806 10 H 1.751421 1.096972 2.190357 3.100232 3.006151 11 H 3.042664 2.175849 1.097295 2.168653 2.556404 6 7 8 9 10 6 H 0.000000 7 H 1.772155 0.000000 8 H 2.497973 2.494264 0.000000 9 H 4.319368 3.621985 2.369579 0.000000 10 H 4.031637 3.563914 3.031423 1.766422 0.000000 11 H 2.500756 3.082124 1.751047 2.740446 2.375025 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4254396 8.2975355 7.3521074 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1020866864 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001065 -0.007827 0.001866 Rot= 0.999999 0.000217 -0.000038 -0.001141 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141252097 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000975163 -0.003618310 0.000407235 2 6 0.001394214 0.005519087 -0.000265677 3 6 -0.000675544 -0.004496336 -0.001030271 4 6 0.000260629 0.002599116 0.000815352 5 1 -0.000003964 -0.000001382 -0.000000156 6 1 -0.000006746 -0.000006748 0.000002453 7 1 0.000008103 -0.000000778 -0.000004833 8 1 0.000007487 -0.000012409 0.000000209 9 1 -0.000005896 0.000017788 0.000032069 10 1 -0.000000916 0.000006914 0.000020559 11 1 -0.000002205 -0.000006943 0.000023062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005519087 RMS 0.001516670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002741076 RMS 0.000658553 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.05D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.3673D+00 4.9379D-01 Trust test= 9.84D-01 RLast= 1.65D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01273 0.04295 0.04404 0.05344 Eigenvalues --- 0.05372 0.05511 0.08135 0.11806 0.14908 Eigenvalues --- 0.15651 0.15880 0.16295 0.16572 0.17370 Eigenvalues --- 0.22153 0.29649 0.31740 0.33790 0.34012 Eigenvalues --- 0.34122 0.34206 0.34214 0.34491 0.34704 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.35129449D-08 EMin= 2.95041487D-03 Quartic linear search produced a step of 0.00837. Iteration 1 RMS(Cart)= 0.00021086 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07273 -0.00000 0.00000 -0.00001 -0.00001 2.07272 R2 2.91280 -0.00005 -0.00002 -0.00018 -0.00020 2.91260 R3 2.06891 0.00001 0.00000 0.00001 0.00001 2.06893 R4 2.07298 0.00001 0.00000 0.00005 0.00005 2.07303 R5 2.89634 -0.00001 -0.00000 -0.00001 -0.00001 2.89633 R6 2.07538 0.00001 0.00000 0.00005 0.00005 2.07543 R7 2.07359 0.00001 0.00000 0.00004 0.00004 2.07363 R8 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 R9 2.07168 -0.00000 -0.00000 -0.00001 -0.00001 2.07167 R10 2.07253 0.00000 -0.00000 0.00001 0.00000 2.07254 A1 1.94057 0.00003 -0.00001 0.00040 0.00039 1.94096 A2 1.89436 -0.00097 0.00021 0.00010 0.00030 1.89466 A3 1.84908 0.00103 -0.00020 0.00012 -0.00008 1.84900 A4 1.96116 -0.00054 0.00010 -0.00014 -0.00004 1.96112 A5 1.93939 0.00051 -0.00011 -0.00018 -0.00030 1.93909 A6 1.87447 0.00000 0.00001 -0.00029 -0.00028 1.87419 A7 1.97535 -0.00002 -0.00000 -0.00010 -0.00011 1.97524 A8 1.90974 -0.00001 -0.00000 -0.00001 -0.00001 1.90973 A9 1.91905 0.00005 -0.00001 0.00015 0.00014 1.91919 A10 1.88884 0.00101 -0.00019 0.00002 -0.00017 1.88867 A11 1.91970 -0.00098 0.00020 0.00003 0.00023 1.91993 A12 1.84644 -0.00002 0.00001 -0.00010 -0.00009 1.84635 A13 1.94480 -0.00000 0.00000 0.00003 0.00003 1.94483 A14 1.94673 -0.00001 0.00000 -0.00005 -0.00005 1.94668 A15 1.93348 0.00001 -0.00000 0.00003 0.00003 1.93351 A16 1.87814 0.00001 -0.00000 0.00004 0.00004 1.87818 A17 1.87583 -0.00000 -0.00000 -0.00000 -0.00000 1.87583 A18 1.88180 -0.00000 0.00000 -0.00005 -0.00005 1.88175 D1 0.43983 0.00274 0.00000 0.00000 -0.00000 0.43983 D2 -1.66806 0.00148 0.00025 0.00005 0.00030 -1.66776 D3 2.59429 0.00148 0.00025 0.00008 0.00033 2.59462 D4 2.56713 0.00111 0.00033 0.00032 0.00064 2.56778 D5 0.45925 -0.00015 0.00058 0.00036 0.00094 0.46019 D6 -1.56159 -0.00014 0.00058 0.00040 0.00098 -1.56062 D7 -1.61522 0.00110 0.00033 -0.00028 0.00004 -1.61517 D8 2.56008 -0.00016 0.00058 -0.00024 0.00034 2.56042 D9 0.53924 -0.00015 0.00058 -0.00020 0.00037 0.53962 D10 1.02586 -0.00046 0.00008 0.00003 0.00011 1.02597 D11 3.12524 -0.00046 0.00008 0.00007 0.00015 3.12539 D12 -1.06163 -0.00046 0.00008 -0.00001 0.00007 -1.06156 D13 -3.13763 0.00022 -0.00007 -0.00003 -0.00010 -3.13773 D14 -1.03825 0.00022 -0.00007 0.00001 -0.00006 -1.03831 D15 1.05806 0.00022 -0.00007 -0.00007 -0.00013 1.05793 D16 -1.12824 0.00024 -0.00005 -0.00012 -0.00017 -1.12841 D17 0.97114 0.00024 -0.00005 -0.00008 -0.00013 0.97101 D18 3.06745 0.00023 -0.00005 -0.00015 -0.00021 3.06724 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.304045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(2,10) 1.097 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0982 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1864 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.5388 -DE/DX = -0.001 ! ! A3 A(1,2,10) 105.9447 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.3661 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.1186 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.3994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1791 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4202 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9536 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2224 -DE/DX = 0.001 ! ! A11 A(4,3,11) 109.9906 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4291 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5395 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7803 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6094 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4772 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 25.2004 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) -95.5726 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 148.6417 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 147.0859 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 26.3129 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -89.4728 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -92.5451 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 146.6819 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) 30.8962 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.7777 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.0632 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.827 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.7728 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.4873 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.6225 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.6433 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.6422 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7521 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00598259 RMS(Int)= 0.00731267 Iteration 2 RMS(Cart)= 0.00005579 RMS(Int)= 0.00731250 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731250 Iteration 1 RMS(Cart)= 0.00372998 RMS(Int)= 0.00455742 Iteration 2 RMS(Cart)= 0.00232523 RMS(Int)= 0.00506432 Iteration 3 RMS(Cart)= 0.00144937 RMS(Int)= 0.00579832 Iteration 4 RMS(Cart)= 0.00090337 RMS(Int)= 0.00636441 Iteration 5 RMS(Cart)= 0.00056303 RMS(Int)= 0.00674840 Iteration 6 RMS(Cart)= 0.00035091 RMS(Int)= 0.00699771 Iteration 7 RMS(Cart)= 0.00021870 RMS(Int)= 0.00715653 Iteration 8 RMS(Cart)= 0.00013630 RMS(Int)= 0.00725676 Iteration 9 RMS(Cart)= 0.00008495 RMS(Int)= 0.00731969 Iteration 10 RMS(Cart)= 0.00005294 RMS(Int)= 0.00735909 Iteration 11 RMS(Cart)= 0.00003299 RMS(Int)= 0.00738370 Iteration 12 RMS(Cart)= 0.00002056 RMS(Int)= 0.00739907 Iteration 13 RMS(Cart)= 0.00001281 RMS(Int)= 0.00740866 Iteration 14 RMS(Cart)= 0.00000799 RMS(Int)= 0.00741464 Iteration 15 RMS(Cart)= 0.00000498 RMS(Int)= 0.00741836 Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.00742069 Iteration 17 RMS(Cart)= 0.00000193 RMS(Int)= 0.00742214 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00742304 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00742360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.064925 -0.020569 0.025803 2 6 0 0.006561 0.126995 1.110393 3 6 0 1.420508 -0.205298 1.626061 4 6 0 2.514712 0.027823 0.578452 5 1 0 2.519215 1.067833 0.227901 6 1 0 3.510614 -0.190760 0.981229 7 1 0 2.358457 -0.614153 -0.296935 8 1 0 1.449896 -1.250768 1.961256 9 1 0 -0.753254 -0.509364 1.575573 10 1 0 -0.267770 1.169014 1.316206 11 1 0 1.648307 0.399087 2.513162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096914 0.000000 3 C 2.191224 1.541291 0.000000 4 C 2.638615 2.565856 1.532681 0.000000 5 H 2.811271 2.824429 2.186977 1.097509 0.000000 6 H 3.704900 3.520800 2.187364 1.096279 1.770432 7 H 2.515806 2.839240 2.178262 1.096747 1.769286 8 H 2.748463 2.169197 1.098284 2.163510 3.086077 9 H 1.764796 1.094836 2.195507 3.458674 3.874639 10 H 1.766747 1.097005 2.198869 3.096579 2.993648 11 H 3.049300 2.176493 1.097324 2.152114 2.535373 6 7 8 9 10 6 H 0.000000 7 H 1.772126 0.000000 8 H 2.516073 2.515986 0.000000 9 H 4.316865 3.633182 2.356333 0.000000 10 H 4.029563 3.560755 3.036744 1.766330 0.000000 11 H 2.482524 3.070442 1.750997 2.733469 2.386805 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4219515 8.2925280 7.3531978 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0950551769 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002182 0.009429 -0.003588 Rot= 0.999999 -0.001559 0.000357 0.000515 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141522610 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000190724 -0.001070529 0.000155908 2 6 0.000265428 0.001131508 0.000471656 3 6 -0.000086589 -0.000066651 -0.000256911 4 6 0.000023671 0.000082104 0.000055433 5 1 -0.000306109 -0.000092534 0.000284586 6 1 0.000014859 -0.000047325 -0.000024378 7 1 0.000281500 0.000059817 -0.000318171 8 1 0.001185253 0.000003389 -0.001376812 9 1 -0.000596787 0.000611270 0.001166310 10 1 0.000815099 -0.000155510 -0.001270489 11 1 -0.001405601 -0.000455539 0.001112868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405601 RMS 0.000659512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015646 RMS 0.000513222 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01274 0.04319 0.04389 0.05345 Eigenvalues --- 0.05370 0.05511 0.08133 0.11804 0.14922 Eigenvalues --- 0.15649 0.15881 0.16306 0.16546 0.17395 Eigenvalues --- 0.22109 0.29654 0.31729 0.33789 0.34012 Eigenvalues --- 0.34121 0.34206 0.34214 0.34492 0.34701 Eigenvalues --- 0.350231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.86166873D-04 EMin= 2.95051680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01855559 RMS(Int)= 0.00034641 Iteration 2 RMS(Cart)= 0.00034792 RMS(Int)= 0.00007996 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007996 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07287 0.00000 0.00000 0.00002 0.00002 2.07288 R2 2.91262 -0.00033 0.00000 -0.00278 -0.00278 2.90984 R3 2.06894 0.00055 0.00000 0.00012 0.00012 2.06906 R4 2.07304 -0.00059 0.00000 0.00028 0.00028 2.07332 R5 2.89635 0.00001 0.00000 -0.00019 -0.00019 2.89616 R6 2.07546 -0.00039 0.00000 0.00021 0.00021 2.07567 R7 2.07364 0.00036 0.00000 0.00019 0.00019 2.07383 R8 2.07399 -0.00018 0.00000 0.00003 0.00003 2.07402 R9 2.07167 0.00001 0.00000 -0.00004 -0.00004 2.07163 R10 2.07255 0.00018 0.00000 -0.00001 -0.00001 2.07254 A1 1.94077 -0.00017 0.00000 -0.00053 -0.00075 1.94003 A2 1.87202 0.00007 0.00000 0.02396 0.02377 1.89579 A3 1.87234 0.00007 0.00000 -0.02267 -0.02289 1.84945 A4 1.94894 0.00025 0.00000 0.01173 0.01165 1.96059 A5 1.95134 -0.00025 0.00000 -0.01329 -0.01337 1.93798 A6 1.87427 0.00004 0.00000 0.00101 0.00107 1.87534 A7 1.97518 0.00002 0.00000 -0.00045 -0.00057 1.97462 A8 1.90910 0.00083 0.00000 0.00003 -0.00011 1.90898 A9 1.92002 -0.00095 0.00000 -0.00155 -0.00168 1.91835 A10 1.91165 -0.00074 0.00000 -0.02226 -0.02224 1.88941 A11 1.89715 0.00079 0.00000 0.02361 0.02364 1.92079 A12 1.84628 0.00004 0.00000 0.00064 0.00079 1.84707 A13 1.94484 -0.00068 0.00000 0.00011 0.00011 1.94495 A14 1.94668 0.00003 0.00000 0.00002 0.00002 1.94670 A15 1.93351 0.00067 0.00000 -0.00004 -0.00004 1.93347 A16 1.87818 0.00023 0.00000 -0.00011 -0.00011 1.87807 A17 1.87583 -0.00001 0.00000 -0.00001 -0.00001 1.87582 A18 1.88175 -0.00024 0.00000 0.00002 0.00002 1.88177 D1 0.50265 0.00048 0.00000 0.00000 0.00001 0.50266 D2 -1.63388 0.00081 0.00000 0.02894 0.02895 -1.60493 D3 2.62847 0.00082 0.00000 0.02902 0.02902 2.65749 D4 2.59299 0.00062 0.00000 0.03797 0.03803 2.63103 D5 0.45646 0.00095 0.00000 0.06690 0.06698 0.52343 D6 -1.56437 0.00096 0.00000 0.06699 0.06704 -1.49733 D7 -1.58972 0.00068 0.00000 0.03820 0.03813 -1.55159 D8 2.55693 0.00101 0.00000 0.06714 0.06707 2.62401 D9 0.53610 0.00102 0.00000 0.06722 0.06713 0.60324 D10 1.01551 -0.00034 0.00000 0.00952 0.00951 1.02502 D11 3.11492 -0.00049 0.00000 0.00947 0.00947 3.12439 D12 -1.07203 -0.00032 0.00000 0.00948 0.00948 -1.06255 D13 -3.13257 0.00021 0.00000 -0.00702 -0.00694 -3.13951 D14 -1.03315 0.00006 0.00000 -0.00707 -0.00698 -1.04014 D15 1.06308 0.00023 0.00000 -0.00706 -0.00697 1.05611 D16 -1.12309 0.00030 0.00000 -0.00529 -0.00537 -1.12846 D17 0.97632 0.00015 0.00000 -0.00533 -0.00541 0.97091 D18 3.07256 0.00031 0.00000 -0.00532 -0.00540 3.06716 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.058835 0.001800 NO RMS Displacement 0.018575 0.001200 NO Predicted change in Energy=-1.980000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.063816 -0.035171 0.028056 2 6 0 0.005994 0.117733 1.112024 3 6 0 1.420563 -0.203504 1.628596 4 6 0 2.512672 0.031928 0.579466 5 1 0 2.516886 1.072809 0.231464 6 1 0 3.509304 -0.187922 0.979686 7 1 0 2.354454 -0.607823 -0.297191 8 1 0 1.464340 -1.255725 1.940667 9 1 0 -0.763222 -0.488966 1.600931 10 1 0 -0.246684 1.171275 1.285072 11 1 0 1.631832 0.385207 2.530329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096923 0.000000 3 C 2.189393 1.539820 0.000000 4 C 2.635687 2.564062 1.532581 0.000000 5 H 2.815851 2.827037 2.186979 1.097524 0.000000 6 H 3.700826 3.519108 2.187274 1.096259 1.770360 7 H 2.506341 2.833300 2.178138 1.096742 1.769289 8 H 2.735524 2.167904 1.098396 2.147071 3.074297 9 H 1.780178 1.094900 2.202537 3.470764 3.882486 10 H 1.751868 1.097152 2.188089 3.067578 2.959241 11 H 3.051771 2.174047 1.097423 2.169459 2.557518 6 7 8 9 10 6 H 0.000000 7 H 1.772120 0.000000 8 H 2.499112 2.494011 0.000000 9 H 4.327938 3.651973 2.380205 0.000000 10 H 4.006011 3.526282 3.041009 1.767194 0.000000 11 H 2.501574 3.082720 1.751689 2.713714 2.386920 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4224348 8.3100140 7.3616834 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1299210453 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001240 -0.007600 0.002213 Rot= 0.999999 0.000221 -0.000068 -0.001105 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141717390 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001060975 -0.003638511 0.000583884 2 6 0.001482643 0.005563428 -0.000464450 3 6 -0.000683470 -0.004555587 -0.001047850 4 6 0.000263608 0.002630940 0.000871666 5 1 -0.000004826 -0.000001568 0.000000667 6 1 -0.000006111 -0.000007855 0.000001596 7 1 0.000006365 -0.000000448 -0.000005421 8 1 0.000011711 -0.000007622 0.000000179 9 1 -0.000006226 0.000020174 0.000023809 10 1 -0.000004369 0.000003635 0.000019421 11 1 0.000001650 -0.000006586 0.000016499 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563428 RMS 0.001538819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788191 RMS 0.000669943 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 9 out of 101 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= -1.95D-04 DEPred=-1.98D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.3673D+00 4.7944D-01 Trust test= 9.84D-01 RLast= 1.60D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01302 0.04297 0.04406 0.05351 Eigenvalues --- 0.05374 0.05511 0.08138 0.11787 0.14905 Eigenvalues --- 0.15638 0.15879 0.16292 0.16567 0.17368 Eigenvalues --- 0.22154 0.29650 0.31737 0.33791 0.34012 Eigenvalues --- 0.34121 0.34205 0.34214 0.34492 0.34702 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.88120689D-08 EMin= 2.95102438D-03 Quartic linear search produced a step of 0.00628. Iteration 1 RMS(Cart)= 0.00017395 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07288 -0.00000 0.00000 -0.00001 -0.00001 2.07287 R2 2.90984 -0.00003 -0.00002 -0.00011 -0.00013 2.90971 R3 2.06906 0.00000 0.00000 0.00000 0.00001 2.06907 R4 2.07332 0.00001 0.00000 0.00004 0.00004 2.07335 R5 2.89616 -0.00001 -0.00000 -0.00001 -0.00001 2.89615 R6 2.07567 0.00001 0.00000 0.00004 0.00004 2.07570 R7 2.07383 0.00001 0.00000 0.00003 0.00003 2.07386 R8 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 R9 2.07163 -0.00000 -0.00000 -0.00001 -0.00001 2.07162 R10 2.07254 0.00000 -0.00000 0.00001 0.00001 2.07255 A1 1.94003 0.00003 -0.00000 0.00037 0.00036 1.94039 A2 1.89579 -0.00099 0.00015 0.00006 0.00021 1.89601 A3 1.84945 0.00105 -0.00014 0.00010 -0.00005 1.84940 A4 1.96059 -0.00055 0.00007 -0.00010 -0.00003 1.96056 A5 1.93798 0.00053 -0.00008 -0.00014 -0.00023 1.93775 A6 1.87534 -0.00000 0.00001 -0.00029 -0.00029 1.87506 A7 1.97462 -0.00002 -0.00000 -0.00011 -0.00012 1.97450 A8 1.90898 -0.00001 -0.00000 0.00004 0.00003 1.90902 A9 1.91835 0.00005 -0.00001 0.00015 0.00014 1.91849 A10 1.88941 0.00102 -0.00014 -0.00001 -0.00015 1.88926 A11 1.92079 -0.00100 0.00015 0.00001 0.00016 1.92095 A12 1.84707 -0.00002 0.00000 -0.00008 -0.00008 1.84699 A13 1.94495 -0.00000 0.00000 0.00001 0.00001 1.94496 A14 1.94670 -0.00001 0.00000 -0.00004 -0.00004 1.94666 A15 1.93347 0.00001 -0.00000 0.00003 0.00003 1.93350 A16 1.87807 0.00001 -0.00000 0.00005 0.00005 1.87812 A17 1.87582 -0.00000 -0.00000 -0.00001 -0.00001 1.87581 A18 1.88177 -0.00000 0.00000 -0.00005 -0.00005 1.88172 D1 0.50266 0.00279 0.00000 0.00000 -0.00000 0.50266 D2 -1.60493 0.00151 0.00018 0.00006 0.00024 -1.60469 D3 2.65749 0.00151 0.00018 0.00005 0.00023 2.65772 D4 2.63103 0.00113 0.00024 0.00028 0.00052 2.63154 D5 0.52343 -0.00015 0.00042 0.00034 0.00076 0.52419 D6 -1.49733 -0.00015 0.00042 0.00033 0.00075 -1.49659 D7 -1.55159 0.00112 0.00024 -0.00027 -0.00003 -1.55162 D8 2.62401 -0.00016 0.00042 -0.00021 0.00021 2.62422 D9 0.60324 -0.00016 0.00042 -0.00022 0.00020 0.60344 D10 1.02502 -0.00046 0.00006 0.00018 0.00024 1.02526 D11 3.12439 -0.00046 0.00006 0.00023 0.00029 3.12468 D12 -1.06255 -0.00046 0.00006 0.00016 0.00022 -1.06233 D13 -3.13951 0.00023 -0.00004 0.00015 0.00011 -3.13940 D14 -1.04014 0.00023 -0.00004 0.00020 0.00015 -1.03998 D15 1.05611 0.00022 -0.00004 0.00013 0.00009 1.05619 D16 -1.12846 0.00024 -0.00003 0.00006 0.00002 -1.12844 D17 0.97091 0.00024 -0.00003 0.00010 0.00007 0.97098 D18 3.06716 0.00024 -0.00003 0.00004 0.00000 3.06716 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.985115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1553 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.621 -DE/DX = -0.001 ! ! A3 A(1,2,10) 105.9655 -DE/DX = 0.0011 ! ! A4 A(3,2,9) 112.3337 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.0378 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.4492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1372 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3767 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9132 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.2552 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0531 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8293 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4373 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5377 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7796 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6056 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4767 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8175 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 28.8003 -DE/DX = 0.0028 ! ! D2 D(1,2,3,8) -91.9557 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 152.2627 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 150.7467 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 29.9906 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) -85.791 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) -88.8994 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 150.3445 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) 34.5629 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.7293 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.0143 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.8797 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.8805 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.5955 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.5105 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.656 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.629 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7351 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00599805 RMS(Int)= 0.00731349 Iteration 2 RMS(Cart)= 0.00005559 RMS(Int)= 0.00731332 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731332 Iteration 1 RMS(Cart)= 0.00374053 RMS(Int)= 0.00455892 Iteration 2 RMS(Cart)= 0.00233235 RMS(Int)= 0.00506592 Iteration 3 RMS(Cart)= 0.00145415 RMS(Int)= 0.00580026 Iteration 4 RMS(Cart)= 0.00090655 RMS(Int)= 0.00636675 Iteration 5 RMS(Cart)= 0.00056514 RMS(Int)= 0.00675111 Iteration 6 RMS(Cart)= 0.00035230 RMS(Int)= 0.00700072 Iteration 7 RMS(Cart)= 0.00021961 RMS(Int)= 0.00715978 Iteration 8 RMS(Cart)= 0.00013690 RMS(Int)= 0.00726018 Iteration 9 RMS(Cart)= 0.00008534 RMS(Int)= 0.00732322 Iteration 10 RMS(Cart)= 0.00005320 RMS(Int)= 0.00736270 Iteration 11 RMS(Cart)= 0.00003316 RMS(Int)= 0.00738737 Iteration 12 RMS(Cart)= 0.00002067 RMS(Int)= 0.00740278 Iteration 13 RMS(Cart)= 0.00001289 RMS(Int)= 0.00741239 Iteration 14 RMS(Cart)= 0.00000803 RMS(Int)= 0.00741839 Iteration 15 RMS(Cart)= 0.00000501 RMS(Int)= 0.00742213 Iteration 16 RMS(Cart)= 0.00000312 RMS(Int)= 0.00742446 Iteration 17 RMS(Cart)= 0.00000195 RMS(Int)= 0.00742592 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.00742682 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00742739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078934 -0.068419 0.033144 2 6 0 0.007463 0.124403 1.109598 3 6 0 1.419129 -0.213417 1.623351 4 6 0 2.514759 0.036397 0.581238 5 1 0 2.518084 1.081229 0.245255 6 1 0 3.510287 -0.186001 0.982780 7 1 0 2.361337 -0.593547 -0.303352 8 1 0 1.448212 -1.263883 1.943064 9 1 0 -0.758928 -0.475601 1.611066 10 1 0 -0.242391 1.180169 1.273077 11 1 0 1.643303 0.378510 2.519879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096995 0.000000 3 C 2.189514 1.539761 0.000000 4 C 2.653042 2.563872 1.532583 0.000000 5 H 2.848014 2.822379 2.186997 1.097528 0.000000 6 H 3.714585 3.518836 2.187241 1.096255 1.770390 7 H 2.518712 2.837711 2.178173 1.096753 1.769297 8 H 2.721967 2.167432 1.098427 2.163983 3.086541 9 H 1.765793 1.094911 2.193815 3.469829 3.876592 10 H 1.767237 1.097176 2.196685 3.064104 2.947275 11 H 3.057727 2.174726 1.097449 2.152860 2.536330 6 7 8 9 10 6 H 0.000000 7 H 1.772094 0.000000 8 H 2.517167 2.515857 0.000000 9 H 4.324906 3.662644 2.367083 0.000000 10 H 4.004159 3.522868 3.046377 1.767094 0.000000 11 H 2.483339 3.071009 1.751637 2.706688 2.398544 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4190589 8.3041477 7.3625980 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1215435445 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002407 0.009334 -0.004011 Rot= 0.999999 -0.001554 0.000392 0.000508 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141993512 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000223101 -0.001094366 0.000210177 2 6 0.000286973 0.001199211 0.000468249 3 6 -0.000085796 -0.000100805 -0.000276053 4 6 0.000036915 0.000093826 0.000063192 5 1 -0.000308422 -0.000098182 0.000286510 6 1 0.000018214 -0.000049178 -0.000027479 7 1 0.000282135 0.000066767 -0.000319154 8 1 0.001173816 0.000029187 -0.001371037 9 1 -0.000569581 0.000658798 0.001133647 10 1 0.000794235 -0.000237343 -0.001260697 11 1 -0.001405387 -0.000467915 0.001092645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405387 RMS 0.000662455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009398 RMS 0.000512288 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01303 0.04322 0.04390 0.05351 Eigenvalues --- 0.05372 0.05511 0.08136 0.11785 0.14919 Eigenvalues --- 0.15636 0.15880 0.16304 0.16541 0.17392 Eigenvalues --- 0.22110 0.29655 0.31725 0.33790 0.34012 Eigenvalues --- 0.34121 0.34205 0.34214 0.34493 0.34699 Eigenvalues --- 0.350231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73045716D-04 EMin= 2.95108721D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01809022 RMS(Int)= 0.00032793 Iteration 2 RMS(Cart)= 0.00032895 RMS(Int)= 0.00007548 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007548 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07302 0.00000 0.00000 0.00002 0.00002 2.07303 R2 2.90973 -0.00033 0.00000 -0.00277 -0.00277 2.90696 R3 2.06908 0.00056 0.00000 0.00018 0.00018 2.06926 R4 2.07336 -0.00060 0.00000 0.00022 0.00022 2.07358 R5 2.89616 0.00002 0.00000 -0.00019 -0.00019 2.89597 R6 2.07573 -0.00040 0.00000 0.00018 0.00018 2.07591 R7 2.07388 0.00035 0.00000 0.00022 0.00022 2.07409 R8 2.07403 -0.00018 0.00000 0.00000 0.00000 2.07403 R9 2.07162 0.00002 0.00000 -0.00004 -0.00004 2.07159 R10 2.07256 0.00018 0.00000 0.00002 0.00002 2.07258 A1 1.94019 -0.00017 0.00000 -0.00048 -0.00068 1.93951 A2 1.87337 0.00005 0.00000 0.02322 0.02304 1.89640 A3 1.87278 0.00008 0.00000 -0.02194 -0.02215 1.85063 A4 1.94839 0.00024 0.00000 0.01137 0.01130 1.95969 A5 1.95000 -0.00024 0.00000 -0.01301 -0.01308 1.93692 A6 1.87514 0.00004 0.00000 0.00102 0.00108 1.87622 A7 1.97445 0.00005 0.00000 -0.00044 -0.00055 1.97390 A8 1.90838 0.00081 0.00000 0.00016 0.00003 1.90840 A9 1.91932 -0.00095 0.00000 -0.00173 -0.00185 1.91747 A10 1.91227 -0.00073 0.00000 -0.02173 -0.02172 1.89055 A11 1.89815 0.00077 0.00000 0.02311 0.02314 1.92129 A12 1.84692 0.00005 0.00000 0.00065 0.00080 1.84772 A13 1.94497 -0.00069 0.00000 -0.00009 -0.00009 1.94488 A14 1.94666 0.00004 0.00000 0.00002 0.00002 1.94667 A15 1.93350 0.00067 0.00000 0.00016 0.00016 1.93367 A16 1.87812 0.00024 0.00000 -0.00004 -0.00004 1.87808 A17 1.87581 -0.00001 0.00000 -0.00001 -0.00001 1.87580 A18 1.88172 -0.00025 0.00000 -0.00004 -0.00004 1.88168 D1 0.56548 0.00051 0.00000 0.00000 0.00001 0.56549 D2 -1.57082 0.00082 0.00000 0.02813 0.02815 -1.54267 D3 2.69157 0.00084 0.00000 0.02823 0.02822 2.71979 D4 2.65676 0.00062 0.00000 0.03680 0.03686 2.69363 D5 0.52046 0.00094 0.00000 0.06493 0.06500 0.58547 D6 -1.50033 0.00095 0.00000 0.06503 0.06508 -1.43526 D7 -1.52614 0.00068 0.00000 0.03699 0.03692 -1.48922 D8 2.62074 0.00099 0.00000 0.06512 0.06506 2.68580 D9 0.59994 0.00101 0.00000 0.06522 0.06513 0.66508 D10 1.01481 -0.00033 0.00000 0.01000 0.01000 1.02480 D11 3.11422 -0.00048 0.00000 0.00990 0.00990 3.12411 D12 -1.07279 -0.00032 0.00000 0.00996 0.00996 -1.06283 D13 -3.13425 0.00021 0.00000 -0.00595 -0.00587 -3.14012 D14 -1.03484 0.00006 0.00000 -0.00606 -0.00597 -1.04081 D15 1.06134 0.00023 0.00000 -0.00599 -0.00591 1.05543 D16 -1.12312 0.00030 0.00000 -0.00419 -0.00427 -1.12739 D17 0.97629 0.00015 0.00000 -0.00430 -0.00438 0.97192 D18 3.07247 0.00032 0.00000 -0.00423 -0.00431 3.06816 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.057964 0.001800 NO RMS Displacement 0.018110 0.001200 NO Predicted change in Energy=-1.909923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077800 -0.082707 0.035923 2 6 0 0.006887 0.115473 1.111547 3 6 0 1.419211 -0.211599 1.626056 4 6 0 2.512586 0.040347 0.582239 5 1 0 2.515907 1.086167 0.249337 6 1 0 3.508850 -0.183898 0.980869 7 1 0 2.356807 -0.586868 -0.303886 8 1 0 1.462528 -1.268242 1.923343 9 1 0 -0.767949 -0.454497 1.634804 10 1 0 -0.221977 1.180626 1.242404 11 1 0 1.627273 0.365038 2.536466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097003 0.000000 3 C 2.187733 1.538296 0.000000 4 C 2.650228 2.562097 1.532482 0.000000 5 H 2.852916 2.825037 2.186845 1.097531 0.000000 6 H 3.710421 3.517164 2.187150 1.096236 1.770350 7 H 2.509374 2.831759 2.178208 1.096761 1.769298 8 H 2.709328 2.166234 1.098523 2.147927 3.074922 9 H 1.780717 1.095004 2.200624 3.480614 3.882895 10 H 1.752825 1.097294 2.186087 3.035439 2.913951 11 H 3.059488 2.172171 1.097564 2.169840 2.557470 6 7 8 9 10 6 H 0.000000 7 H 1.772057 0.000000 8 H 2.500299 2.494906 0.000000 9 H 4.334959 3.679693 2.391749 0.000000 10 H 3.981130 3.487861 3.049294 1.767962 0.000000 11 H 2.502308 3.083171 1.752331 2.687326 2.399897 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4194043 8.3219553 7.3711108 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1568404498 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001388 -0.007366 0.002512 Rot= 0.999999 0.000227 -0.000094 -0.001068 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142181460 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001104992 -0.003517036 0.000738130 2 6 0.001516780 0.005390523 -0.000647265 3 6 -0.000668256 -0.004443437 -0.001027659 4 6 0.000256922 0.002566904 0.000895151 5 1 -0.000005282 -0.000001770 0.000001508 6 1 -0.000005489 -0.000008677 0.000000677 7 1 0.000004372 0.000000036 -0.000005847 8 1 0.000015544 -0.000003366 -0.000000725 9 1 -0.000006847 0.000022863 0.000017825 10 1 -0.000007674 0.000001047 0.000017125 11 1 0.000004922 -0.000007088 0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390523 RMS 0.001503709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002733529 RMS 0.000656910 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 10 out of 101 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= -1.88D-04 DEPred=-1.91D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.3673D+00 4.6520D-01 Trust test= 9.84D-01 RLast= 1.55D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01331 0.04300 0.04407 0.05356 Eigenvalues --- 0.05378 0.05511 0.08142 0.11768 0.14903 Eigenvalues --- 0.15626 0.15878 0.16290 0.16561 0.17366 Eigenvalues --- 0.22154 0.29652 0.31735 0.33791 0.34012 Eigenvalues --- 0.34121 0.34205 0.34214 0.34492 0.34700 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.24491435D-08 EMin= 2.95145935D-03 Quartic linear search produced a step of 0.00526. Iteration 1 RMS(Cart)= 0.00019835 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07303 -0.00000 0.00000 -0.00002 -0.00002 2.07302 R2 2.90696 -0.00000 -0.00001 -0.00004 -0.00006 2.90690 R3 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R4 2.07358 0.00000 0.00000 0.00003 0.00003 2.07361 R5 2.89597 -0.00001 -0.00000 -0.00001 -0.00001 2.89596 R6 2.07591 0.00000 0.00000 0.00002 0.00002 2.07593 R7 2.07409 0.00001 0.00000 0.00002 0.00002 2.07412 R8 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 R9 2.07159 -0.00000 -0.00000 -0.00001 -0.00001 2.07158 R10 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 A1 1.93951 0.00002 -0.00000 0.00034 0.00033 1.93984 A2 1.89640 -0.00098 0.00012 0.00004 0.00016 1.89657 A3 1.85063 0.00103 -0.00012 0.00008 -0.00004 1.85059 A4 1.95969 -0.00053 0.00006 -0.00007 -0.00001 1.95968 A5 1.93692 0.00052 -0.00007 -0.00010 -0.00017 1.93674 A6 1.87622 -0.00001 0.00001 -0.00029 -0.00029 1.87593 A7 1.97390 -0.00002 -0.00000 -0.00012 -0.00012 1.97377 A8 1.90840 -0.00001 0.00000 0.00006 0.00006 1.90847 A9 1.91747 0.00005 -0.00001 0.00016 0.00015 1.91762 A10 1.89055 0.00100 -0.00011 -0.00003 -0.00014 1.89041 A11 1.92129 -0.00099 0.00012 -0.00001 0.00012 1.92141 A12 1.84772 -0.00002 0.00000 -0.00007 -0.00006 1.84766 A13 1.94488 -0.00001 -0.00000 0.00001 0.00001 1.94488 A14 1.94667 -0.00001 0.00000 -0.00003 -0.00003 1.94664 A15 1.93367 0.00001 0.00000 0.00003 0.00003 1.93369 A16 1.87808 0.00001 -0.00000 0.00006 0.00005 1.87813 A17 1.87580 -0.00000 -0.00000 -0.00001 -0.00001 1.87579 A18 1.88168 -0.00000 -0.00000 -0.00004 -0.00004 1.88163 D1 0.56549 0.00273 0.00000 0.00000 -0.00000 0.56549 D2 -1.54267 0.00148 0.00015 0.00007 0.00022 -1.54245 D3 2.71979 0.00148 0.00015 0.00003 0.00017 2.71997 D4 2.69363 0.00111 0.00019 0.00025 0.00044 2.69407 D5 0.58547 -0.00015 0.00034 0.00032 0.00066 0.58613 D6 -1.43526 -0.00015 0.00034 0.00028 0.00062 -1.43464 D7 -1.48922 0.00110 0.00019 -0.00025 -0.00005 -1.48928 D8 2.68580 -0.00015 0.00034 -0.00018 0.00017 2.68597 D9 0.66508 -0.00016 0.00034 -0.00022 0.00012 0.66520 D10 1.02480 -0.00045 0.00005 0.00036 0.00041 1.02521 D11 3.12411 -0.00045 0.00005 0.00041 0.00046 3.12457 D12 -1.06283 -0.00045 0.00005 0.00035 0.00040 -1.06242 D13 -3.14012 0.00022 -0.00003 0.00034 0.00031 -3.13981 D14 -1.04081 0.00022 -0.00003 0.00039 0.00036 -1.04045 D15 1.05543 0.00022 -0.00003 0.00033 0.00030 1.05574 D16 -1.12739 0.00023 -0.00002 0.00024 0.00022 -1.12717 D17 0.97192 0.00024 -0.00002 0.00029 0.00027 0.97219 D18 3.06816 0.00023 -0.00002 0.00023 0.00021 3.06837 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.606136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,9) 1.095 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0973 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1257 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.6559 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.0331 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.2819 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.9772 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.4995 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0959 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3435 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.863 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.3205 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0817 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8665 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4332 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5363 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7909 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.606 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4756 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8122 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 32.4003 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) -88.3883 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 155.8326 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 154.3334 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 33.5449 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -82.2342 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) -85.3262 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 153.8852 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) 38.1061 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.7169 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 178.9985 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.8955 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.9157 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.6341 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.4719 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.5948 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.6868 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7928 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00601477 RMS(Int)= 0.00731435 Iteration 2 RMS(Cart)= 0.00005539 RMS(Int)= 0.00731418 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731418 Iteration 1 RMS(Cart)= 0.00375183 RMS(Int)= 0.00456042 Iteration 2 RMS(Cart)= 0.00233993 RMS(Int)= 0.00506752 Iteration 3 RMS(Cart)= 0.00145920 RMS(Int)= 0.00580219 Iteration 4 RMS(Cart)= 0.00090990 RMS(Int)= 0.00636909 Iteration 5 RMS(Cart)= 0.00056736 RMS(Int)= 0.00675382 Iteration 6 RMS(Cart)= 0.00035376 RMS(Int)= 0.00700373 Iteration 7 RMS(Cart)= 0.00022057 RMS(Int)= 0.00716301 Iteration 8 RMS(Cart)= 0.00013753 RMS(Int)= 0.00726358 Iteration 9 RMS(Cart)= 0.00008575 RMS(Int)= 0.00732674 Iteration 10 RMS(Cart)= 0.00005346 RMS(Int)= 0.00736630 Iteration 11 RMS(Cart)= 0.00003333 RMS(Int)= 0.00739103 Iteration 12 RMS(Cart)= 0.00002078 RMS(Int)= 0.00740648 Iteration 13 RMS(Cart)= 0.00001296 RMS(Int)= 0.00741612 Iteration 14 RMS(Cart)= 0.00000808 RMS(Int)= 0.00742213 Iteration 15 RMS(Cart)= 0.00000504 RMS(Int)= 0.00742589 Iteration 16 RMS(Cart)= 0.00000314 RMS(Int)= 0.00742823 Iteration 17 RMS(Cart)= 0.00000196 RMS(Int)= 0.00742968 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00743059 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00743116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094011 -0.115433 0.042514 2 6 0 0.008387 0.121997 1.108681 3 6 0 1.417781 -0.221443 1.620484 4 6 0 2.514846 0.044773 0.584104 5 1 0 2.517336 1.094372 0.263298 6 1 0 3.509930 -0.182079 0.984191 7 1 0 2.363999 -0.572490 -0.309844 8 1 0 1.446417 -1.276390 1.925563 9 1 0 -0.763010 -0.440982 1.644456 10 1 0 -0.217912 1.188850 1.229948 11 1 0 1.638558 0.358664 2.525705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097074 0.000000 3 C 2.187862 1.538273 0.000000 4 C 2.669292 2.561929 1.532483 0.000000 5 H 2.886435 2.820463 2.186857 1.097535 0.000000 6 H 3.725532 3.516925 2.187123 1.096232 1.770384 7 H 2.524851 2.836094 2.178240 1.096773 1.769303 8 H 2.695665 2.165805 1.098547 2.164837 3.087151 9 H 1.766284 1.095013 2.191944 3.479173 3.876284 10 H 1.768193 1.097312 2.194751 3.032160 2.902571 11 H 3.064768 2.172884 1.097585 2.153189 2.536139 6 7 8 9 10 6 H 0.000000 7 H 1.772034 0.000000 8 H 2.518289 2.516838 0.000000 9 H 4.331396 3.689819 2.378759 0.000000 10 H 3.979528 3.484184 3.054714 1.767852 0.000000 11 H 2.484090 3.071425 1.752282 2.680217 2.411363 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4164119 8.3153127 7.3718326 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1473090027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002630 0.009209 -0.004432 Rot= 0.999999 -0.001548 0.000429 0.000496 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142446706 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000217492 -0.000987568 0.000237364 2 6 0.000250819 0.001068198 0.000474906 3 6 -0.000058064 0.000025456 -0.000254506 4 6 0.000044408 0.000013331 0.000036422 5 1 -0.000310372 -0.000104030 0.000288768 6 1 0.000021947 -0.000050567 -0.000030794 7 1 0.000283126 0.000073690 -0.000319328 8 1 0.001163994 0.000054126 -0.001362738 9 1 -0.000543780 0.000704272 0.001101662 10 1 0.000769377 -0.000315809 -0.001245912 11 1 -0.001403963 -0.000481098 0.001074157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403963 RMS 0.000646280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008471 RMS 0.000505892 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01332 0.04325 0.04391 0.05357 Eigenvalues --- 0.05376 0.05511 0.08139 0.11766 0.14917 Eigenvalues --- 0.15624 0.15879 0.16301 0.16535 0.17391 Eigenvalues --- 0.22109 0.29658 0.31723 0.33790 0.34012 Eigenvalues --- 0.34121 0.34205 0.34214 0.34493 0.34698 Eigenvalues --- 0.350231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.60461140D-04 EMin= 2.95147780D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01764964 RMS(Int)= 0.00031075 Iteration 2 RMS(Cart)= 0.00031131 RMS(Int)= 0.00007129 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007129 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07317 0.00000 0.00000 0.00001 0.00001 2.07317 R2 2.90691 -0.00032 0.00000 -0.00266 -0.00266 2.90425 R3 2.06927 0.00056 0.00000 0.00022 0.00022 2.06950 R4 2.07362 -0.00060 0.00000 0.00016 0.00016 2.07378 R5 2.89597 0.00003 0.00000 -0.00019 -0.00019 2.89579 R6 2.07595 -0.00040 0.00000 0.00014 0.00014 2.07609 R7 2.07413 0.00035 0.00000 0.00024 0.00024 2.07437 R8 2.07404 -0.00018 0.00000 -0.00002 -0.00002 2.07402 R9 2.07158 0.00002 0.00000 -0.00003 -0.00003 2.07154 R10 2.07260 0.00018 0.00000 0.00004 0.00004 2.07264 A1 1.93964 -0.00016 0.00000 -0.00040 -0.00060 1.93905 A2 1.87390 0.00007 0.00000 0.02250 0.02233 1.89623 A3 1.87398 0.00006 0.00000 -0.02126 -0.02145 1.85253 A4 1.94751 0.00025 0.00000 0.01105 0.01098 1.95849 A5 1.94900 -0.00025 0.00000 -0.01270 -0.01277 1.93623 A6 1.87602 0.00005 0.00000 0.00099 0.00104 1.87706 A7 1.97372 0.00007 0.00000 -0.00039 -0.00050 1.97322 A8 1.90782 0.00079 0.00000 0.00031 0.00018 1.90800 A9 1.91845 -0.00096 0.00000 -0.00187 -0.00198 1.91647 A10 1.91343 -0.00076 0.00000 -0.02126 -0.02124 1.89219 A11 1.89857 0.00079 0.00000 0.02260 0.02263 1.92121 A12 1.84759 0.00005 0.00000 0.00064 0.00077 1.84836 A13 1.94489 -0.00070 0.00000 -0.00028 -0.00028 1.94460 A14 1.94664 0.00004 0.00000 0.00002 0.00002 1.94666 A15 1.93370 0.00068 0.00000 0.00036 0.00036 1.93405 A16 1.87813 0.00024 0.00000 0.00002 0.00002 1.87815 A17 1.87579 -0.00001 0.00000 -0.00002 -0.00002 1.87577 A18 1.88163 -0.00025 0.00000 -0.00010 -0.00010 1.88153 D1 0.62831 0.00043 0.00000 0.00000 0.00001 0.62832 D2 -1.50858 0.00078 0.00000 0.02737 0.02739 -1.48119 D3 2.75382 0.00080 0.00000 0.02748 0.02747 2.78129 D4 2.71930 0.00059 0.00000 0.03568 0.03574 2.75504 D5 0.58241 0.00093 0.00000 0.06305 0.06311 0.64553 D6 -1.43838 0.00095 0.00000 0.06316 0.06320 -1.37518 D7 -1.46379 0.00064 0.00000 0.03582 0.03576 -1.42803 D8 2.68251 0.00099 0.00000 0.06319 0.06313 2.74564 D9 0.66171 0.00101 0.00000 0.06330 0.06322 0.72493 D10 1.01477 -0.00032 0.00000 0.01053 0.01053 1.02530 D11 3.11412 -0.00047 0.00000 0.01038 0.01038 3.12450 D12 -1.07287 -0.00030 0.00000 0.01050 0.01050 -1.06238 D13 -3.13466 0.00020 0.00000 -0.00484 -0.00476 -3.13942 D14 -1.03530 0.00005 0.00000 -0.00500 -0.00492 -1.04022 D15 1.06089 0.00022 0.00000 -0.00487 -0.00480 1.05609 D16 -1.12187 0.00029 0.00000 -0.00311 -0.00318 -1.12505 D17 0.97749 0.00014 0.00000 -0.00326 -0.00334 0.97416 D18 3.07368 0.00031 0.00000 -0.00314 -0.00322 3.07046 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.057023 0.001800 NO RMS Displacement 0.017670 0.001200 NO Predicted change in Energy=-1.843023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092939 -0.129400 0.045785 2 6 0 0.007763 0.113399 1.110908 3 6 0 1.417903 -0.219586 1.623333 4 6 0 2.512597 0.048572 0.585093 5 1 0 2.515420 1.099264 0.267922 6 1 0 3.508405 -0.180745 0.981914 7 1 0 2.358984 -0.565430 -0.310653 8 1 0 1.460643 -1.280179 1.906680 9 1 0 -0.771183 -0.419278 1.666613 10 1 0 -0.198265 1.187613 1.199773 11 1 0 1.622995 0.345611 2.541733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097077 0.000000 3 C 2.186192 1.536865 0.000000 4 C 2.666710 2.560249 1.532385 0.000000 5 H 2.891798 2.823278 2.186561 1.097524 0.000000 6 H 3.721377 3.515345 2.187035 1.096214 1.770374 7 H 2.515770 2.830174 2.178427 1.096794 1.769301 8 H 2.683438 2.164757 1.098621 2.149134 3.075684 9 H 1.780766 1.095131 2.198602 3.488808 3.881246 10 H 1.754224 1.097397 2.184403 3.004001 2.870582 11 H 3.065913 2.170290 1.097711 2.169808 2.556293 6 7 8 9 10 6 H 0.000000 7 H 1.771970 0.000000 8 H 2.501455 2.496888 0.000000 9 H 4.340574 3.705252 2.404128 0.000000 10 H 3.957179 3.448778 3.056418 1.768693 0.000000 11 H 2.502970 3.083470 1.752953 2.661387 2.413879 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4167108 8.3328879 7.3800426 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1818773199 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001509 -0.007136 0.002770 Rot= 0.999999 0.000235 -0.000116 -0.001031 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142628194 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001102687 -0.003268955 0.000853302 2 6 0.001490610 0.005023305 -0.000793671 3 6 -0.000630244 -0.004174202 -0.000971345 4 6 0.000241580 0.002414410 0.000884029 5 1 -0.000005423 -0.000002017 0.000002178 6 1 -0.000004792 -0.000009239 -0.000000283 7 1 0.000002380 0.000000499 -0.000006007 8 1 0.000018713 0.000000392 -0.000002129 9 1 -0.000006962 0.000025265 0.000012676 10 1 -0.000010655 -0.000001313 0.000014691 11 1 0.000007480 -0.000008143 0.000006560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023305 RMS 0.001415834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583605 RMS 0.000620995 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.84D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.3673D+00 4.5170D-01 Trust test= 9.85D-01 RLast= 1.51D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01359 0.04305 0.04407 0.05360 Eigenvalues --- 0.05384 0.05510 0.08146 0.11749 0.14901 Eigenvalues --- 0.15614 0.15878 0.16288 0.16554 0.17366 Eigenvalues --- 0.22153 0.29657 0.31735 0.33791 0.34012 Eigenvalues --- 0.34121 0.34204 0.34214 0.34490 0.34700 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.16579983D-08 EMin= 2.95163855D-03 Quartic linear search produced a step of 0.00476. Iteration 1 RMS(Cart)= 0.00025245 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07317 -0.00000 0.00000 -0.00002 -0.00002 2.07316 R2 2.90425 0.00002 -0.00001 0.00002 0.00000 2.90426 R3 2.06950 -0.00000 0.00000 -0.00001 -0.00001 2.06949 R4 2.07378 0.00000 0.00000 0.00002 0.00002 2.07380 R5 2.89579 -0.00001 -0.00000 -0.00001 -0.00001 2.89578 R6 2.07609 -0.00000 0.00000 0.00001 0.00001 2.07611 R7 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 R8 2.07402 -0.00000 -0.00000 -0.00001 -0.00001 2.07401 R9 2.07154 -0.00000 -0.00000 -0.00001 -0.00001 2.07154 R10 2.07264 0.00000 0.00000 0.00001 0.00001 2.07265 A1 1.93905 0.00002 -0.00000 0.00030 0.00029 1.93934 A2 1.89623 -0.00093 0.00011 0.00003 0.00013 1.89636 A3 1.85253 0.00097 -0.00010 0.00006 -0.00004 1.85249 A4 1.95849 -0.00050 0.00005 -0.00004 0.00001 1.95850 A5 1.93623 0.00050 -0.00006 -0.00006 -0.00012 1.93610 A6 1.87706 -0.00001 0.00000 -0.00029 -0.00029 1.87677 A7 1.97322 -0.00002 -0.00000 -0.00012 -0.00012 1.97309 A8 1.90800 -0.00001 0.00000 0.00008 0.00008 1.90808 A9 1.91647 0.00005 -0.00001 0.00017 0.00016 1.91663 A10 1.89219 0.00095 -0.00010 -0.00005 -0.00015 1.89204 A11 1.92121 -0.00093 0.00011 -0.00002 0.00009 1.92130 A12 1.84836 -0.00002 0.00000 -0.00006 -0.00005 1.84831 A13 1.94460 -0.00001 -0.00000 0.00001 0.00001 1.94461 A14 1.94666 -0.00001 0.00000 -0.00003 -0.00003 1.94663 A15 1.93405 0.00001 0.00000 0.00002 0.00002 1.93407 A16 1.87815 0.00001 0.00000 0.00006 0.00006 1.87821 A17 1.87577 -0.00000 -0.00000 -0.00002 -0.00002 1.87576 A18 1.88153 -0.00000 -0.00000 -0.00004 -0.00004 1.88149 D1 0.62832 0.00258 0.00000 0.00000 -0.00000 0.62832 D2 -1.48119 0.00140 0.00013 0.00009 0.00021 -1.48098 D3 2.78129 0.00139 0.00013 0.00001 0.00014 2.78143 D4 2.75504 0.00105 0.00017 0.00022 0.00039 2.75543 D5 0.64553 -0.00014 0.00030 0.00031 0.00061 0.64614 D6 -1.37518 -0.00014 0.00030 0.00023 0.00054 -1.37464 D7 -1.42803 0.00104 0.00017 -0.00022 -0.00005 -1.42809 D8 2.74564 -0.00014 0.00030 -0.00014 0.00016 2.74580 D9 0.72493 -0.00015 0.00030 -0.00021 0.00009 0.72502 D10 1.02530 -0.00043 0.00005 0.00052 0.00057 1.02587 D11 3.12450 -0.00043 0.00005 0.00058 0.00063 3.12513 D12 -1.06238 -0.00043 0.00005 0.00052 0.00058 -1.06180 D13 -3.13942 0.00021 -0.00002 0.00051 0.00049 -3.13894 D14 -1.04022 0.00021 -0.00002 0.00057 0.00055 -1.03967 D15 1.05609 0.00021 -0.00002 0.00051 0.00049 1.05658 D16 -1.12505 0.00022 -0.00002 0.00040 0.00039 -1.12466 D17 0.97416 0.00022 -0.00002 0.00046 0.00045 0.97460 D18 3.07046 0.00022 -0.00002 0.00041 0.00039 3.07085 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.738326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0991 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.6457 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.1424 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.2132 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.9376 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.5478 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0571 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3206 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8056 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.4145 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 110.0771 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.9033 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4176 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5352 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8131 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6101 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.474 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8037 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.0003 -DE/DX = 0.0026 ! ! D2 D(1,2,3,8) -84.866 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) 159.356 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) 157.8524 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) 36.9861 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -78.7919 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -81.8202 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) 157.3135 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 41.5355 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.7451 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.0207 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.8698 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.8757 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.6002 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.5094 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.4605 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.815 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.9245 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603246 RMS(Int)= 0.00731519 Iteration 2 RMS(Cart)= 0.00005517 RMS(Int)= 0.00731502 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731502 Iteration 1 RMS(Cart)= 0.00376366 RMS(Int)= 0.00456185 Iteration 2 RMS(Cart)= 0.00234780 RMS(Int)= 0.00506905 Iteration 3 RMS(Cart)= 0.00146441 RMS(Int)= 0.00580405 Iteration 4 RMS(Cart)= 0.00091334 RMS(Int)= 0.00637134 Iteration 5 RMS(Cart)= 0.00056962 RMS(Int)= 0.00675642 Iteration 6 RMS(Cart)= 0.00035524 RMS(Int)= 0.00700661 Iteration 7 RMS(Cart)= 0.00022154 RMS(Int)= 0.00716611 Iteration 8 RMS(Cart)= 0.00013816 RMS(Int)= 0.00726683 Iteration 9 RMS(Cart)= 0.00008616 RMS(Int)= 0.00733011 Iteration 10 RMS(Cart)= 0.00005373 RMS(Int)= 0.00736975 Iteration 11 RMS(Cart)= 0.00003351 RMS(Int)= 0.00739453 Iteration 12 RMS(Cart)= 0.00002090 RMS(Int)= 0.00741002 Iteration 13 RMS(Cart)= 0.00001303 RMS(Int)= 0.00741968 Iteration 14 RMS(Cart)= 0.00000813 RMS(Int)= 0.00742571 Iteration 15 RMS(Cart)= 0.00000507 RMS(Int)= 0.00742948 Iteration 16 RMS(Cart)= 0.00000316 RMS(Int)= 0.00743182 Iteration 17 RMS(Cart)= 0.00000197 RMS(Int)= 0.00743329 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00743420 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00743477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110187 -0.161528 0.053878 2 6 0 0.009293 0.119751 1.107604 3 6 0 1.416478 -0.229362 1.617441 4 6 0 2.515023 0.052956 0.587050 5 1 0 2.517051 1.107246 0.282034 6 1 0 3.509582 -0.179001 0.985455 7 1 0 2.366490 -0.550963 -0.316389 8 1 0 1.444565 -1.288317 1.908709 9 1 0 -0.765593 -0.405651 1.675784 10 1 0 -0.194462 1.195163 1.186857 11 1 0 1.634081 0.339544 2.530678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097147 0.000000 3 C 2.186330 1.536875 0.000000 4 C 2.687379 2.560102 1.532387 0.000000 5 H 2.926469 2.818788 2.186572 1.097527 0.000000 6 H 3.737762 3.515138 2.187013 1.096210 1.770409 7 H 2.534302 2.834430 2.178451 1.096806 1.769304 8 H 2.669702 2.164355 1.098640 2.166028 3.087883 9 H 1.766276 1.095136 2.189958 3.486847 3.873906 10 H 1.769563 1.097410 2.193127 3.000952 2.859850 11 H 3.070518 2.171033 1.097728 2.153109 2.534838 6 7 8 9 10 6 H 0.000000 7 H 1.771952 0.000000 8 H 2.519380 2.518869 0.000000 9 H 4.336478 3.714810 2.391266 0.000000 10 H 3.955860 3.444877 3.061887 1.768571 0.000000 11 H 2.484775 3.071680 1.752909 2.654165 2.425183 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4144278 8.3255413 7.3805436 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1713676673 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002851 0.009062 -0.004850 Rot= 0.999999 -0.001543 0.000465 0.000482 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142866975 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000169981 -0.000764617 0.000221280 2 6 0.000151513 0.000758558 0.000512608 3 6 -0.000004062 0.000299482 -0.000194216 4 6 0.000047016 -0.000152387 -0.000026451 5 1 -0.000312085 -0.000110137 0.000291099 6 1 0.000026011 -0.000051291 -0.000034158 7 1 0.000284422 0.000080428 -0.000318451 8 1 0.001156152 0.000077921 -0.001352190 9 1 -0.000519097 0.000747937 0.001070023 10 1 0.000741865 -0.000390681 -0.001227035 11 1 -0.001401756 -0.000495212 0.001057492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401756 RMS 0.000621502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012882 RMS 0.000496746 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01359 0.04329 0.04392 0.05360 Eigenvalues --- 0.05382 0.05510 0.08143 0.11748 0.14915 Eigenvalues --- 0.15612 0.15879 0.16299 0.16529 0.17390 Eigenvalues --- 0.22108 0.29662 0.31724 0.33790 0.34012 Eigenvalues --- 0.34120 0.34204 0.34214 0.34492 0.34697 Eigenvalues --- 0.350221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.48700761D-04 EMin= 2.95160846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01724312 RMS(Int)= 0.00029511 Iteration 2 RMS(Cart)= 0.00029526 RMS(Int)= 0.00006747 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006747 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 -0.00001 -0.00001 2.07330 R2 2.90427 -0.00030 0.00000 -0.00246 -0.00246 2.90181 R3 2.06951 0.00056 0.00000 0.00026 0.00026 2.06977 R4 2.07380 -0.00061 0.00000 0.00010 0.00010 2.07390 R5 2.89579 0.00005 0.00000 -0.00017 -0.00017 2.89562 R6 2.07613 -0.00040 0.00000 0.00009 0.00009 2.07622 R7 2.07441 0.00035 0.00000 0.00025 0.00025 2.07466 R8 2.07403 -0.00019 0.00000 -0.00004 -0.00004 2.07398 R9 2.07154 0.00002 0.00000 -0.00003 -0.00003 2.07151 R10 2.07266 0.00018 0.00000 0.00006 0.00006 2.07273 A1 1.93915 -0.00014 0.00000 -0.00030 -0.00048 1.93867 A2 1.87364 0.00012 0.00000 0.02181 0.02165 1.89530 A3 1.87588 -0.00001 0.00000 -0.02062 -0.02080 1.85508 A4 1.94633 0.00028 0.00000 0.01076 0.01070 1.95703 A5 1.94835 -0.00028 0.00000 -0.01238 -0.01244 1.93591 A6 1.87685 0.00004 0.00000 0.00093 0.00098 1.87783 A7 1.97303 0.00011 0.00000 -0.00031 -0.00041 1.97262 A8 1.90743 0.00078 0.00000 0.00047 0.00035 1.90777 A9 1.91746 -0.00096 0.00000 -0.00197 -0.00208 1.91538 A10 1.91508 -0.00082 0.00000 -0.02084 -0.02082 1.89425 A11 1.89844 0.00084 0.00000 0.02210 0.02214 1.92057 A12 1.84825 0.00006 0.00000 0.00059 0.00072 1.84897 A13 1.94461 -0.00070 0.00000 -0.00046 -0.00046 1.94416 A14 1.94663 0.00005 0.00000 0.00002 0.00002 1.94664 A15 1.93407 0.00068 0.00000 0.00053 0.00053 1.93460 A16 1.87821 0.00024 0.00000 0.00008 0.00008 1.87828 A17 1.87576 -0.00001 0.00000 -0.00002 -0.00002 1.87574 A18 1.88149 -0.00025 0.00000 -0.00016 -0.00016 1.88133 D1 0.69115 0.00026 0.00000 0.00000 0.00001 0.69115 D2 -1.44710 0.00069 0.00000 0.02666 0.02667 -1.42043 D3 2.81528 0.00072 0.00000 0.02679 0.02678 2.84206 D4 2.78069 0.00051 0.00000 0.03463 0.03468 2.81537 D5 0.64244 0.00093 0.00000 0.06129 0.06135 0.70379 D6 -1.37836 0.00096 0.00000 0.06141 0.06145 -1.31691 D7 -1.40260 0.00056 0.00000 0.03472 0.03466 -1.36793 D8 2.74234 0.00098 0.00000 0.06138 0.06133 2.80367 D9 0.72154 0.00101 0.00000 0.06151 0.06143 0.78297 D10 1.01543 -0.00029 0.00000 0.01108 0.01108 1.02651 D11 3.11469 -0.00044 0.00000 0.01088 0.01088 3.12557 D12 -1.07224 -0.00026 0.00000 0.01105 0.01105 -1.06119 D13 -3.13378 0.00019 0.00000 -0.00374 -0.00366 -3.13744 D14 -1.03452 0.00004 0.00000 -0.00394 -0.00387 -1.03838 D15 1.06173 0.00021 0.00000 -0.00377 -0.00369 1.05804 D16 -1.11937 0.00027 0.00000 -0.00208 -0.00215 -1.12152 D17 0.97989 0.00012 0.00000 -0.00228 -0.00235 0.97754 D18 3.07614 0.00030 0.00000 -0.00211 -0.00218 3.07396 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.056046 0.001800 NO RMS Displacement 0.017263 0.001200 NO Predicted change in Energy=-1.780766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.109255 -0.175163 0.057613 2 6 0 0.008583 0.111481 1.110073 3 6 0 1.416651 -0.227455 1.620411 4 6 0 2.512748 0.056611 0.588029 5 1 0 2.515483 1.112076 0.287196 6 1 0 3.508005 -0.178437 0.982821 7 1 0 2.361046 -0.543511 -0.317452 8 1 0 1.458738 -1.291569 1.890615 9 1 0 -0.773015 -0.383428 1.696413 10 1 0 -0.175658 1.192340 1.157199 11 1 0 1.618996 0.326895 2.546182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097143 0.000000 3 C 2.184825 1.535571 0.000000 4 C 2.685137 2.558590 1.532297 0.000000 5 H 2.932395 2.821855 2.186147 1.097504 0.000000 6 H 3.733709 3.513715 2.186935 1.096195 1.770429 7 H 2.525617 2.828590 2.178781 1.096839 1.769299 8 H 2.657980 2.163502 1.098690 2.150641 3.076552 9 H 1.780341 1.095273 2.196529 3.495480 3.877711 10 H 1.756007 1.097461 2.183078 2.973442 2.829414 11 H 3.071138 2.168466 1.097861 2.169380 2.554059 6 7 8 9 10 6 H 0.000000 7 H 1.771864 0.000000 8 H 2.502528 2.499862 0.000000 9 H 4.344923 3.728755 2.417261 0.000000 10 H 3.934311 3.409199 3.062507 1.769359 0.000000 11 H 2.503560 3.083609 1.753532 2.635979 2.428797 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4148106 8.3423753 7.3881474 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2041598774 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001608 -0.006909 0.002989 Rot= 0.999999 0.000243 -0.000134 -0.000996 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143042524 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001052210 -0.002912083 0.000915363 2 6 0.001401726 0.004488169 -0.000885469 3 6 -0.000570730 -0.003763877 -0.000881425 4 6 0.000218708 0.002181827 0.000837031 5 1 -0.000005422 -0.000002291 0.000002642 6 1 -0.000004103 -0.000009428 -0.000001102 7 1 0.000000467 0.000000907 -0.000005834 8 1 0.000021451 0.000003493 -0.000003995 9 1 -0.000007163 0.000026452 0.000008092 10 1 -0.000011779 -0.000003488 0.000011674 11 1 0.000009055 -0.000009682 0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488169 RMS 0.001280365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346472 RMS 0.000564115 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 12 out of 101 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= -1.76D-04 DEPred=-1.78D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.3673D+00 4.3924D-01 Trust test= 9.86D-01 RLast= 1.46D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01385 0.04311 0.04406 0.05362 Eigenvalues --- 0.05390 0.05508 0.08150 0.11732 0.14900 Eigenvalues --- 0.15603 0.15878 0.16287 0.16548 0.17366 Eigenvalues --- 0.22152 0.29663 0.31738 0.33790 0.34012 Eigenvalues --- 0.34120 0.34203 0.34214 0.34488 0.34701 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.31538805D-08 EMin= 2.95151232D-03 Quartic linear search produced a step of 0.00491. Iteration 1 RMS(Cart)= 0.00030753 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 -0.00000 -0.00000 -0.00002 -0.00002 2.07328 R2 2.90181 0.00003 -0.00001 0.00007 0.00006 2.90186 R3 2.06977 -0.00000 0.00000 -0.00001 -0.00001 2.06975 R4 2.07390 -0.00000 0.00000 0.00001 0.00001 2.07391 R5 2.89562 -0.00001 -0.00000 -0.00001 -0.00001 2.89561 R6 2.07622 -0.00000 0.00000 0.00000 0.00001 2.07623 R7 2.07466 -0.00000 0.00000 0.00001 0.00001 2.07467 R8 2.07398 -0.00000 -0.00000 -0.00001 -0.00001 2.07397 R9 2.07151 -0.00000 -0.00000 -0.00001 -0.00001 2.07150 R10 2.07273 0.00000 0.00000 0.00001 0.00001 2.07273 A1 1.93867 0.00002 -0.00000 0.00026 0.00025 1.93892 A2 1.89530 -0.00085 0.00011 0.00001 0.00012 1.89541 A3 1.85508 0.00088 -0.00010 0.00004 -0.00006 1.85502 A4 1.95703 -0.00045 0.00005 -0.00001 0.00004 1.95707 A5 1.93591 0.00046 -0.00006 -0.00003 -0.00009 1.93581 A6 1.87783 -0.00001 0.00000 -0.00028 -0.00027 1.87756 A7 1.97262 -0.00002 -0.00000 -0.00012 -0.00012 1.97250 A8 1.90777 -0.00000 0.00000 0.00008 0.00009 1.90786 A9 1.91538 0.00005 -0.00001 0.00018 0.00017 1.91555 A10 1.89425 0.00086 -0.00010 -0.00007 -0.00017 1.89409 A11 1.92057 -0.00085 0.00011 -0.00003 0.00008 1.92065 A12 1.84897 -0.00001 0.00000 -0.00005 -0.00005 1.84893 A13 1.94416 -0.00001 -0.00000 0.00001 0.00001 1.94417 A14 1.94664 -0.00000 0.00000 -0.00002 -0.00002 1.94662 A15 1.93460 0.00001 0.00000 0.00000 0.00000 1.93461 A16 1.87828 0.00001 0.00000 0.00006 0.00006 1.87834 A17 1.87574 -0.00000 -0.00000 -0.00002 -0.00002 1.87572 A18 1.88133 -0.00000 -0.00000 -0.00003 -0.00003 1.88130 D1 0.69115 0.00235 0.00000 0.00000 -0.00000 0.69115 D2 -1.42043 0.00127 0.00013 0.00010 0.00023 -1.42020 D3 2.84206 0.00126 0.00013 0.00001 0.00014 2.84220 D4 2.81537 0.00095 0.00017 0.00019 0.00036 2.81573 D5 0.70379 -0.00012 0.00030 0.00029 0.00059 0.70438 D6 -1.31691 -0.00013 0.00030 0.00020 0.00050 -1.31641 D7 -1.36793 0.00095 0.00017 -0.00020 -0.00003 -1.36796 D8 2.80367 -0.00013 0.00030 -0.00010 0.00020 2.80387 D9 0.78297 -0.00014 0.00030 -0.00019 0.00011 0.78308 D10 1.02651 -0.00039 0.00005 0.00065 0.00070 1.02721 D11 3.12557 -0.00039 0.00005 0.00072 0.00077 3.12634 D12 -1.06119 -0.00039 0.00005 0.00066 0.00072 -1.06048 D13 -3.13744 0.00019 -0.00002 0.00063 0.00062 -3.13683 D14 -1.03838 0.00020 -0.00002 0.00070 0.00068 -1.03770 D15 1.05804 0.00020 -0.00002 0.00065 0.00063 1.05867 D16 -1.12152 0.00020 -0.00001 0.00052 0.00051 -1.12101 D17 0.97754 0.00020 -0.00001 0.00059 0.00058 0.97812 D18 3.07396 0.00020 -0.00001 0.00053 0.00052 3.07449 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.152209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5356 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0774 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.5925 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.2884 -DE/DX = 0.0009 ! ! A4 A(3,2,9) 112.1297 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 110.9193 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.5919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0229 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3074 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7431 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.5328 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 110.0407 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.9384 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.392 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5345 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8447 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6177 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.472 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7924 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 39.6002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) -81.3846 -DE/DX = 0.0013 ! ! D3 D(1,2,3,11) 162.8379 -DE/DX = 0.0013 ! ! D4 D(9,2,3,4) 161.309 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) 40.3242 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -75.4533 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -78.3768 -DE/DX = 0.0009 ! ! D8 D(10,2,3,8) 160.6383 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 44.8609 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.8146 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.0818 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.802 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.7622 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.495 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.6212 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.2582 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.0089 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.1252 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00605083 RMS(Int)= 0.00731600 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00731583 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731583 Iteration 1 RMS(Cart)= 0.00377580 RMS(Int)= 0.00456318 Iteration 2 RMS(Cart)= 0.00235582 RMS(Int)= 0.00507046 Iteration 3 RMS(Cart)= 0.00146968 RMS(Int)= 0.00580575 Iteration 4 RMS(Cart)= 0.00091680 RMS(Int)= 0.00637340 Iteration 5 RMS(Cart)= 0.00057188 RMS(Int)= 0.00675880 Iteration 6 RMS(Cart)= 0.00035672 RMS(Int)= 0.00700925 Iteration 7 RMS(Cart)= 0.00022250 RMS(Int)= 0.00716895 Iteration 8 RMS(Cart)= 0.00013879 RMS(Int)= 0.00726981 Iteration 9 RMS(Cart)= 0.00008657 RMS(Int)= 0.00733319 Iteration 10 RMS(Cart)= 0.00005399 RMS(Int)= 0.00737290 Iteration 11 RMS(Cart)= 0.00003368 RMS(Int)= 0.00739773 Iteration 12 RMS(Cart)= 0.00002101 RMS(Int)= 0.00741325 Iteration 13 RMS(Cart)= 0.00001310 RMS(Int)= 0.00742294 Iteration 14 RMS(Cart)= 0.00000817 RMS(Int)= 0.00742899 Iteration 15 RMS(Cart)= 0.00000510 RMS(Int)= 0.00743276 Iteration 16 RMS(Cart)= 0.00000318 RMS(Int)= 0.00743511 Iteration 17 RMS(Cart)= 0.00000198 RMS(Int)= 0.00743658 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00743750 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00743807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127484 -0.206611 0.067205 2 6 0 0.010141 0.117638 1.106339 3 6 0 1.415231 -0.237167 1.614204 4 6 0 2.515332 0.060957 0.590076 5 1 0 2.517270 1.119825 0.301429 6 1 0 3.509279 -0.176722 0.986579 7 1 0 2.368878 -0.528980 -0.322945 8 1 0 1.442709 -1.299703 1.892437 9 1 0 -0.766774 -0.369721 1.705099 10 1 0 -0.172132 1.199215 1.143830 11 1 0 1.629871 0.321109 2.534847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097213 0.000000 3 C 2.184974 1.535608 0.000000 4 C 2.707298 2.558461 1.532299 0.000000 5 H 2.967999 2.817437 2.186160 1.097506 0.000000 6 H 3.751292 3.513539 2.186917 1.096192 1.770464 7 H 2.547148 2.832774 2.178794 1.096851 1.769299 8 H 2.644206 2.163113 1.098704 2.167501 3.088705 9 H 1.765784 1.095276 2.187917 3.492990 3.869623 10 H 1.771288 1.097469 2.191841 2.970646 2.819366 11 H 3.075068 2.169231 1.097874 2.152639 2.532505 6 7 8 9 10 6 H 0.000000 7 H 1.771850 0.000000 8 H 2.520393 2.521848 0.000000 9 H 4.340294 3.737732 2.404533 0.000000 10 H 3.933284 3.405117 3.068015 1.769232 0.000000 11 H 2.485386 3.071768 1.753498 2.628619 2.439921 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4135795 8.3344111 7.3884027 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1928672034 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003065 0.008896 -0.005262 Rot= 0.999999 -0.001537 0.000500 0.000466 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143240666 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000079253 -0.000443952 0.000149532 2 6 -0.000012281 0.000295983 0.000598454 3 6 0.000074265 0.000703195 -0.000098191 4 6 0.000045491 -0.000393775 -0.000125747 5 1 -0.000313523 -0.000116348 0.000293274 6 1 0.000030293 -0.000051227 -0.000037447 7 1 0.000286029 0.000086951 -0.000316419 8 1 0.001150616 0.000100410 -0.001339838 9 1 -0.000495485 0.000790375 0.001038873 10 1 0.000712905 -0.000461326 -0.001205099 11 1 -0.001399056 -0.000510285 0.001042607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399056 RMS 0.000610594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022540 RMS 0.000490422 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01385 0.04332 0.04394 0.05363 Eigenvalues --- 0.05388 0.05509 0.08147 0.11731 0.14914 Eigenvalues --- 0.15600 0.15879 0.16298 0.16522 0.17390 Eigenvalues --- 0.22106 0.29669 0.31726 0.33789 0.34012 Eigenvalues --- 0.34120 0.34203 0.34214 0.34490 0.34698 Eigenvalues --- 0.350221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.38143990D-04 EMin= 2.95143176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01688157 RMS(Int)= 0.00028138 Iteration 2 RMS(Cart)= 0.00028111 RMS(Int)= 0.00006412 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006412 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07343 -0.00000 0.00000 -0.00003 -0.00003 2.07340 R2 2.90188 -0.00027 0.00000 -0.00220 -0.00220 2.89968 R3 2.06977 0.00057 0.00000 0.00029 0.00029 2.07006 R4 2.07392 -0.00061 0.00000 0.00003 0.00003 2.07395 R5 2.89562 0.00007 0.00000 -0.00015 -0.00015 2.89548 R6 2.07625 -0.00041 0.00000 0.00004 0.00004 2.07629 R7 2.07468 0.00034 0.00000 0.00026 0.00026 2.07494 R8 2.07399 -0.00019 0.00000 -0.00007 -0.00007 2.07392 R9 2.07150 0.00003 0.00000 -0.00002 -0.00002 2.07148 R10 2.07275 0.00018 0.00000 0.00008 0.00008 2.07283 A1 1.93875 -0.00012 0.00000 -0.00017 -0.00034 1.93841 A2 1.87263 0.00021 0.00000 0.02118 0.02103 1.89366 A3 1.87839 -0.00010 0.00000 -0.02004 -0.02021 1.85817 A4 1.94490 0.00032 0.00000 0.01053 0.01047 1.95537 A5 1.94806 -0.00033 0.00000 -0.01207 -0.01213 1.93593 A6 1.87762 0.00004 0.00000 0.00085 0.00090 1.87852 A7 1.97243 0.00014 0.00000 -0.00019 -0.00029 1.97214 A8 1.90719 0.00076 0.00000 0.00063 0.00052 1.90771 A9 1.91637 -0.00097 0.00000 -0.00203 -0.00214 1.91423 A10 1.91713 -0.00092 0.00000 -0.02049 -0.02047 1.89666 A11 1.89776 0.00091 0.00000 0.02163 0.02166 1.91942 A12 1.84889 0.00006 0.00000 0.00052 0.00064 1.84953 A13 1.94417 -0.00071 0.00000 -0.00062 -0.00062 1.94355 A14 1.94662 0.00005 0.00000 0.00002 0.00002 1.94664 A15 1.93461 0.00068 0.00000 0.00069 0.00069 1.93530 A16 1.87834 0.00024 0.00000 0.00013 0.00013 1.87847 A17 1.87572 -0.00001 0.00000 -0.00002 -0.00002 1.87570 A18 1.88130 -0.00026 0.00000 -0.00020 -0.00020 1.88110 D1 0.75398 0.00001 0.00000 0.00000 0.00001 0.75399 D2 -1.38632 0.00055 0.00000 0.02602 0.02603 -1.36029 D3 2.87604 0.00059 0.00000 0.02617 0.02617 2.90221 D4 2.84101 0.00041 0.00000 0.03367 0.03373 2.87474 D5 0.70071 0.00094 0.00000 0.05969 0.05975 0.76046 D6 -1.32011 0.00098 0.00000 0.05985 0.05989 -1.26022 D7 -1.34248 0.00045 0.00000 0.03373 0.03367 -1.30881 D8 2.80040 0.00098 0.00000 0.05975 0.05970 2.86010 D9 0.77959 0.00102 0.00000 0.05990 0.05983 0.83942 D10 1.01678 -0.00024 0.00000 0.01160 0.01160 1.02839 D11 3.11591 -0.00039 0.00000 0.01136 0.01136 3.12726 D12 -1.07091 -0.00022 0.00000 0.01158 0.01158 -1.05933 D13 -3.13165 0.00017 0.00000 -0.00269 -0.00262 -3.13427 D14 -1.03253 0.00002 0.00000 -0.00294 -0.00287 -1.03540 D15 1.06384 0.00019 0.00000 -0.00272 -0.00265 1.06119 D16 -1.11574 0.00025 0.00000 -0.00115 -0.00122 -1.11695 D17 0.98339 0.00010 0.00000 -0.00139 -0.00146 0.98192 D18 3.07976 0.00027 0.00000 -0.00117 -0.00124 3.07851 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.055065 0.001800 NO RMS Displacement 0.016900 0.001200 NO Predicted change in Energy=-1.725076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.126771 -0.219900 0.071383 2 6 0 0.009311 0.109684 1.109024 3 6 0 1.415461 -0.235203 1.617273 4 6 0 2.513073 0.064477 0.591047 5 1 0 2.516100 1.124575 0.307103 6 1 0 3.507682 -0.176886 0.983612 7 1 0 2.363075 -0.521148 -0.324223 8 1 0 1.456868 -1.302459 1.875055 9 1 0 -0.773540 -0.347029 1.724264 10 1 0 -0.154201 1.194907 1.114691 11 1 0 1.615263 0.308821 2.549873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097198 0.000000 3 C 2.183687 1.534445 0.000000 4 C 2.705493 2.557179 1.532221 0.000000 5 H 2.974549 2.820828 2.185623 1.097470 0.000000 6 H 3.747434 3.512329 2.186851 1.096180 1.770508 7 H 2.539013 2.827075 2.179254 1.096893 1.769292 8 H 2.633074 2.162492 1.098728 2.152384 3.077489 9 H 1.779463 1.095428 2.194465 3.500763 3.872427 10 H 1.758102 1.097486 2.182119 2.943879 2.790636 11 H 3.075246 2.166745 1.098009 2.168586 2.550878 6 7 8 9 10 6 H 0.000000 7 H 1.771743 0.000000 8 H 2.503483 2.503694 0.000000 9 H 4.348147 3.750330 2.431112 0.000000 10 H 3.912593 3.369273 3.067659 1.769951 0.000000 11 H 2.504064 3.083586 1.754051 2.611159 2.444565 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4142099 8.3500563 7.3951345 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2229814220 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001689 -0.006688 0.003178 Rot= 0.999999 0.000250 -0.000150 -0.000963 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143411003 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000953161 -0.002467264 0.000914203 2 6 0.001251759 0.003814983 -0.000910935 3 6 -0.000491873 -0.003235218 -0.000761024 4 6 0.000189227 0.001880643 0.000754633 5 1 -0.000005314 -0.000002381 0.000002980 6 1 -0.000003477 -0.000009327 -0.000001811 7 1 -0.000001317 0.000001283 -0.000005379 8 1 0.000023718 0.000005999 -0.000006143 9 1 -0.000007420 0.000027905 0.000005138 10 1 -0.000012076 -0.000005052 0.000007937 11 1 0.000009934 -0.000011573 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814983 RMS 0.001103911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033059 RMS 0.000488886 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 13 out of 101 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= -1.70D-04 DEPred=-1.73D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.3673D+00 4.2814D-01 Trust test= 9.87D-01 RLast= 1.43D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01408 0.04318 0.04405 0.05365 Eigenvalues --- 0.05396 0.05507 0.08154 0.11717 0.14899 Eigenvalues --- 0.15592 0.15878 0.16286 0.16541 0.17367 Eigenvalues --- 0.22151 0.29671 0.31741 0.33788 0.34012 Eigenvalues --- 0.34119 0.34202 0.34214 0.34485 0.34702 Eigenvalues --- 0.350191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.64554092D-08 EMin= 2.95108441D-03 Quartic linear search produced a step of 0.00584. Iteration 1 RMS(Cart)= 0.00035850 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07340 -0.00000 -0.00000 -0.00002 -0.00002 2.07338 R2 2.89968 0.00005 -0.00001 0.00011 0.00010 2.89978 R3 2.07006 -0.00000 0.00000 -0.00002 -0.00002 2.07004 R4 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 R5 2.89548 -0.00001 -0.00000 -0.00001 -0.00001 2.89546 R6 2.07629 -0.00001 0.00000 -0.00000 -0.00000 2.07629 R7 2.07494 -0.00000 0.00000 -0.00000 0.00000 2.07494 R8 2.07392 -0.00000 -0.00000 -0.00001 -0.00001 2.07391 R9 2.07148 -0.00000 -0.00000 -0.00001 -0.00001 2.07147 R10 2.07283 0.00000 0.00000 0.00001 0.00001 2.07283 A1 1.93841 0.00002 -0.00000 0.00022 0.00021 1.93862 A2 1.89366 -0.00074 0.00012 0.00000 0.00012 1.89378 A3 1.85817 0.00076 -0.00012 0.00003 -0.00009 1.85808 A4 1.95537 -0.00038 0.00006 0.00001 0.00007 1.95544 A5 1.93593 0.00040 -0.00007 -0.00001 -0.00008 1.93585 A6 1.87852 -0.00002 0.00001 -0.00026 -0.00026 1.87827 A7 1.97214 -0.00002 -0.00000 -0.00011 -0.00011 1.97203 A8 1.90771 -0.00000 0.00000 0.00008 0.00008 1.90779 A9 1.91423 0.00004 -0.00001 0.00020 0.00018 1.91441 A10 1.89666 0.00074 -0.00012 -0.00007 -0.00019 1.89646 A11 1.91942 -0.00074 0.00013 -0.00005 0.00008 1.91950 A12 1.84953 -0.00001 0.00000 -0.00004 -0.00004 1.84949 A13 1.94355 -0.00001 -0.00000 0.00002 0.00001 1.94357 A14 1.94664 -0.00000 0.00000 -0.00002 -0.00002 1.94662 A15 1.93530 0.00000 0.00000 -0.00002 -0.00001 1.93529 A16 1.87847 0.00001 0.00000 0.00006 0.00006 1.87853 A17 1.87570 0.00000 -0.00000 -0.00002 -0.00002 1.87568 A18 1.88110 -0.00000 -0.00000 -0.00002 -0.00003 1.88107 D1 0.75399 0.00203 0.00000 0.00000 -0.00000 0.75398 D2 -1.36029 0.00111 0.00015 0.00011 0.00026 -1.36003 D3 2.90221 0.00109 0.00015 0.00001 0.00016 2.90237 D4 2.87474 0.00083 0.00020 0.00016 0.00036 2.87510 D5 0.76046 -0.00010 0.00035 0.00027 0.00062 0.76109 D6 -1.26022 -0.00011 0.00035 0.00017 0.00052 -1.25970 D7 -1.30881 0.00082 0.00020 -0.00017 0.00003 -1.30878 D8 2.86010 -0.00011 0.00035 -0.00006 0.00029 2.86039 D9 0.83942 -0.00012 0.00035 -0.00016 0.00019 0.83961 D10 1.02839 -0.00034 0.00007 0.00074 0.00081 1.02920 D11 3.12726 -0.00033 0.00007 0.00082 0.00089 3.12815 D12 -1.05933 -0.00033 0.00007 0.00077 0.00084 -1.05850 D13 -3.13427 0.00017 -0.00002 0.00072 0.00071 -3.13356 D14 -1.03540 0.00017 -0.00002 0.00080 0.00078 -1.03462 D15 1.06119 0.00017 -0.00002 0.00075 0.00073 1.06192 D16 -1.11695 0.00017 -0.00001 0.00060 0.00059 -1.11636 D17 0.98192 0.00017 -0.00001 0.00068 0.00067 0.98259 D18 3.07851 0.00017 -0.00001 0.00063 0.00062 3.07913 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.802140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0954 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0626 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4986 -DE/DX = -0.0007 ! ! A3 A(1,2,10) 106.4653 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 112.0342 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 110.9205 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.6315 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9953 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3035 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6772 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.6705 -DE/DX = 0.0007 ! ! A11 A(4,3,11) 109.9749 -DE/DX = -0.0007 ! ! A12 A(8,3,11) 105.9704 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3575 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5342 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8844 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6282 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4699 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7789 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 43.2002 -DE/DX = 0.002 ! ! D2 D(1,2,3,8) -77.939 -DE/DX = 0.0011 ! ! D3 D(1,2,3,11) 166.2843 -DE/DX = 0.0011 ! ! D4 D(9,2,3,4) 164.7105 -DE/DX = 0.0008 ! ! D5 D(9,2,3,8) 43.5713 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -72.2054 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -74.989 -DE/DX = 0.0008 ! ! D8 D(10,2,3,8) 163.8718 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 48.0951 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9222 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.1789 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.6954 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.5806 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.3239 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.8018 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -63.9966 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.2601 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.3858 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00606959 RMS(Int)= 0.00731672 Iteration 2 RMS(Cart)= 0.00005473 RMS(Int)= 0.00731655 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731655 Iteration 1 RMS(Cart)= 0.00378805 RMS(Int)= 0.00456433 Iteration 2 RMS(Cart)= 0.00236383 RMS(Int)= 0.00507168 Iteration 3 RMS(Cart)= 0.00147491 RMS(Int)= 0.00580723 Iteration 4 RMS(Cart)= 0.00092020 RMS(Int)= 0.00637518 Iteration 5 RMS(Cart)= 0.00057409 RMS(Int)= 0.00676086 Iteration 6 RMS(Cart)= 0.00035815 RMS(Int)= 0.00701153 Iteration 7 RMS(Cart)= 0.00022343 RMS(Int)= 0.00717139 Iteration 8 RMS(Cart)= 0.00013939 RMS(Int)= 0.00727238 Iteration 9 RMS(Cart)= 0.00008696 RMS(Int)= 0.00733585 Iteration 10 RMS(Cart)= 0.00005425 RMS(Int)= 0.00737562 Iteration 11 RMS(Cart)= 0.00003384 RMS(Int)= 0.00740049 Iteration 12 RMS(Cart)= 0.00002111 RMS(Int)= 0.00741604 Iteration 13 RMS(Cart)= 0.00001317 RMS(Int)= 0.00742575 Iteration 14 RMS(Cart)= 0.00000822 RMS(Int)= 0.00743181 Iteration 15 RMS(Cart)= 0.00000513 RMS(Int)= 0.00743559 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00743795 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00743942 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00744034 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145914 -0.250586 0.082466 2 6 0 0.010898 0.115621 1.104864 3 6 0 1.414048 -0.244860 1.610760 4 6 0 2.515802 0.068787 0.593182 5 1 0 2.517991 1.132082 0.321435 6 1 0 3.509052 -0.175156 0.987581 7 1 0 2.371241 -0.506575 -0.329456 8 1 0 1.440906 -1.310601 1.876658 9 1 0 -0.766651 -0.333264 1.732465 10 1 0 -0.150966 1.201102 1.100871 11 1 0 1.625914 0.303292 2.538276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097268 0.000000 3 C 2.183849 1.534505 0.000000 4 C 2.729022 2.557060 1.532222 0.000000 5 H 3.010857 2.816463 2.185639 1.097473 0.000000 6 H 3.766125 3.512177 2.186837 1.096177 1.770544 7 H 2.563450 2.831186 2.179255 1.096904 1.769291 8 H 2.619305 2.162105 1.098739 2.169199 3.089584 9 H 1.764837 1.095429 2.185881 3.497730 3.863563 10 H 1.773295 1.097491 2.190905 2.941351 2.781297 11 H 3.078499 2.167525 1.098017 2.151810 2.529244 6 7 8 9 10 6 H 0.000000 7 H 1.771734 0.000000 8 H 2.521293 2.525652 0.000000 9 H 4.342982 3.758712 2.418530 0.000000 10 H 3.911862 3.365045 3.073200 1.769819 0.000000 11 H 2.485915 3.071690 1.754028 2.603633 2.455505 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4142737 8.3415999 7.3951326 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2111332248 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003274 0.008708 -0.005668 Rot= 0.999999 -0.001532 0.000535 0.000447 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143556175 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054612 -0.000047227 0.000013541 2 6 -0.000237971 -0.000288462 0.000744637 3 6 0.000174330 0.001213946 0.000029933 4 6 0.000040466 -0.000698833 -0.000260153 5 1 -0.000314562 -0.000122559 0.000295116 6 1 0.000034720 -0.000050406 -0.000040608 7 1 0.000288046 0.000093276 -0.000313350 8 1 0.001147267 0.000121614 -0.001326348 9 1 -0.000472752 0.000832831 0.001008577 10 1 0.000681822 -0.000527782 -0.001180638 11 1 -0.001395978 -0.000526398 0.001029293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395978 RMS 0.000642105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049979 RMS 0.000494145 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01408 0.04333 0.04397 0.05365 Eigenvalues --- 0.05395 0.05507 0.08152 0.11715 0.14913 Eigenvalues --- 0.15590 0.15879 0.16297 0.16515 0.17391 Eigenvalues --- 0.22104 0.29676 0.31729 0.33787 0.34012 Eigenvalues --- 0.34119 0.34202 0.34214 0.34486 0.34699 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.29033142D-04 EMin= 2.95095329D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01657484 RMS(Int)= 0.00026983 Iteration 2 RMS(Cart)= 0.00026912 RMS(Int)= 0.00006128 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006128 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07354 -0.00000 0.00000 -0.00006 -0.00006 2.07348 R2 2.89979 -0.00022 0.00000 -0.00187 -0.00187 2.89792 R3 2.07006 0.00057 0.00000 0.00031 0.00031 2.07037 R4 2.07396 -0.00062 0.00000 -0.00003 -0.00003 2.07393 R5 2.89548 0.00009 0.00000 -0.00012 -0.00012 2.89536 R6 2.07632 -0.00041 0.00000 -0.00001 -0.00001 2.07631 R7 2.07495 0.00034 0.00000 0.00025 0.00025 2.07521 R8 2.07392 -0.00019 0.00000 -0.00009 -0.00009 2.07383 R9 2.07147 0.00003 0.00000 -0.00002 -0.00002 2.07146 R10 2.07285 0.00018 0.00000 0.00010 0.00010 2.07294 A1 1.93849 -0.00010 0.00000 -0.00002 -0.00018 1.93831 A2 1.87091 0.00031 0.00000 0.02063 0.02048 1.89139 A3 1.88139 -0.00023 0.00000 -0.01956 -0.01972 1.86167 A4 1.94325 0.00038 0.00000 0.01034 0.01029 1.95354 A5 1.94809 -0.00039 0.00000 -0.01178 -0.01183 1.93626 A6 1.87831 0.00004 0.00000 0.00075 0.00079 1.87911 A7 1.97194 0.00019 0.00000 -0.00005 -0.00014 1.97179 A8 1.90710 0.00075 0.00000 0.00081 0.00070 1.90780 A9 1.91521 -0.00098 0.00000 -0.00206 -0.00217 1.91305 A10 1.91952 -0.00105 0.00000 -0.02022 -0.02020 1.89931 A11 1.89659 0.00102 0.00000 0.02120 0.02123 1.91781 A12 1.84948 0.00006 0.00000 0.00043 0.00054 1.85002 A13 1.94357 -0.00072 0.00000 -0.00075 -0.00075 1.94282 A14 1.94662 0.00006 0.00000 0.00002 0.00002 1.94664 A15 1.93529 0.00068 0.00000 0.00082 0.00082 1.93611 A16 1.87852 0.00023 0.00000 0.00017 0.00017 1.87869 A17 1.87568 -0.00000 0.00000 -0.00002 -0.00002 1.87566 A18 1.88107 -0.00026 0.00000 -0.00024 -0.00024 1.88083 D1 0.81681 -0.00031 0.00000 0.00000 0.00001 0.81682 D2 -1.32615 0.00037 0.00000 0.02546 0.02547 -1.30068 D3 2.93621 0.00042 0.00000 0.02565 0.02564 2.96185 D4 2.90041 0.00027 0.00000 0.03285 0.03290 2.93332 D5 0.75745 0.00095 0.00000 0.05831 0.05837 0.81582 D6 -1.26337 0.00100 0.00000 0.05850 0.05854 -1.20484 D7 -1.28331 0.00031 0.00000 0.03286 0.03281 -1.25049 D8 2.85692 0.00099 0.00000 0.05832 0.05828 2.91519 D9 0.83609 0.00104 0.00000 0.05851 0.05844 0.89453 D10 1.01878 -0.00018 0.00000 0.01208 0.01208 1.03086 D11 3.11772 -0.00034 0.00000 0.01179 0.01179 3.12952 D12 -1.06892 -0.00016 0.00000 0.01206 0.01206 -1.05687 D13 -3.12837 0.00014 0.00000 -0.00173 -0.00167 -3.13004 D14 -1.02943 -0.00001 0.00000 -0.00202 -0.00195 -1.03138 D15 1.06711 0.00017 0.00000 -0.00176 -0.00169 1.06542 D16 -1.11111 0.00022 0.00000 -0.00034 -0.00041 -1.11152 D17 0.98784 0.00007 0.00000 -0.00063 -0.00070 0.98714 D18 3.08437 0.00024 0.00000 -0.00037 -0.00044 3.08394 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.054129 0.001800 NO RMS Displacement 0.016593 0.001200 NO Predicted change in Energy=-1.677161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145477 -0.263514 0.087070 2 6 0 0.009920 0.107968 1.107747 3 6 0 1.414339 -0.242838 1.613912 4 6 0 2.513592 0.072183 0.594148 5 1 0 2.517242 1.136736 0.327582 6 1 0 3.507462 -0.175985 0.984303 7 1 0 2.365146 -0.498382 -0.330908 8 1 0 1.455092 -1.312908 1.859900 9 1 0 -0.772850 -0.310115 1.750242 10 1 0 -0.133919 1.195397 1.072227 11 1 0 1.611776 0.291298 2.552877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097237 0.000000 3 C 2.182820 1.533513 0.000000 4 C 2.727723 2.556059 1.532160 0.000000 5 H 3.018049 2.820228 2.185009 1.097425 0.000000 6 H 3.762533 3.511221 2.186788 1.096169 1.770608 7 H 2.555992 2.825682 2.179831 1.096955 1.769280 8 H 2.608827 2.161746 1.098735 2.154304 3.078460 9 H 1.778176 1.095592 2.192466 3.504769 3.865494 10 H 1.760423 1.097476 2.181524 2.915387 2.754377 11 H 3.078305 2.165168 1.098152 2.167464 2.546874 6 7 8 9 10 6 H 0.000000 7 H 1.771611 0.000000 8 H 2.504293 2.508244 0.000000 9 H 4.350371 3.770099 2.445679 0.000000 10 H 3.892053 3.329114 3.071967 1.770453 0.000000 11 H 2.504476 3.083403 1.754493 2.586960 2.461132 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4152099 8.3557102 7.4007846 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2378538503 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001759 -0.006477 0.003345 Rot= 1.000000 0.000258 -0.000164 -0.000932 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143722105 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000807910 -0.001958810 0.000842629 2 6 0.001044572 0.003039678 -0.000860630 3 6 -0.000395792 -0.002612645 -0.000613950 4 6 0.000154438 0.001523931 0.000638880 5 1 -0.000005133 -0.000002330 0.000003191 6 1 -0.000002833 -0.000009073 -0.000002411 7 1 -0.000002806 0.000001608 -0.000004712 8 1 0.000025262 0.000007962 -0.000008712 9 1 -0.000007234 0.000030288 0.000003255 10 1 -0.000012815 -0.000006733 0.000003963 11 1 0.000010252 -0.000013878 -0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039678 RMS 0.000894215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656030 RMS 0.000398358 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 14 out of 101 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= -1.66D-04 DEPred=-1.68D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.3673D+00 4.1866D-01 Trust test= 9.89D-01 RLast= 1.40D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01427 0.04325 0.04403 0.05367 Eigenvalues --- 0.05402 0.05505 0.08159 0.11704 0.14899 Eigenvalues --- 0.15583 0.15878 0.16286 0.16535 0.17369 Eigenvalues --- 0.22150 0.29680 0.31744 0.33786 0.34012 Eigenvalues --- 0.34119 0.34201 0.34214 0.34481 0.34704 Eigenvalues --- 0.350181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.05177439D-08 EMin= 2.95040109D-03 Quartic linear search produced a step of 0.00729. Iteration 1 RMS(Cart)= 0.00040171 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07348 -0.00001 -0.00000 -0.00002 -0.00003 2.07345 R2 2.89792 0.00006 -0.00001 0.00015 0.00013 2.89805 R3 2.07037 -0.00000 0.00000 -0.00003 -0.00002 2.07035 R4 2.07393 -0.00001 -0.00000 -0.00000 -0.00000 2.07393 R5 2.89536 -0.00001 -0.00000 -0.00001 -0.00001 2.89535 R6 2.07631 -0.00001 -0.00000 -0.00001 -0.00001 2.07630 R7 2.07521 -0.00001 0.00000 -0.00001 -0.00001 2.07520 R8 2.07383 -0.00000 -0.00000 -0.00000 -0.00001 2.07383 R9 2.07146 -0.00000 -0.00000 -0.00001 -0.00001 2.07145 R10 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 A1 1.93831 0.00002 -0.00000 0.00017 0.00017 1.93848 A2 1.89139 -0.00061 0.00015 0.00000 0.00015 1.89155 A3 1.86167 0.00061 -0.00014 0.00001 -0.00014 1.86154 A4 1.95354 -0.00031 0.00008 0.00003 0.00010 1.95364 A5 1.93626 0.00033 -0.00009 0.00002 -0.00007 1.93619 A6 1.87911 -0.00002 0.00001 -0.00025 -0.00024 1.87886 A7 1.97179 -0.00002 -0.00000 -0.00011 -0.00011 1.97169 A8 1.90780 0.00000 0.00001 0.00007 0.00008 1.90787 A9 1.91305 0.00004 -0.00002 0.00022 0.00020 1.91325 A10 1.89931 0.00060 -0.00015 -0.00008 -0.00023 1.89909 A11 1.91781 -0.00060 0.00015 -0.00006 0.00009 1.91791 A12 1.85002 -0.00001 0.00000 -0.00004 -0.00004 1.84998 A13 1.94282 -0.00001 -0.00001 0.00003 0.00002 1.94284 A14 1.94664 -0.00000 0.00000 -0.00001 -0.00001 1.94663 A15 1.93611 0.00000 0.00001 -0.00004 -0.00003 1.93608 A16 1.87869 0.00001 0.00000 0.00006 0.00006 1.87875 A17 1.87566 0.00000 -0.00000 -0.00002 -0.00002 1.87565 A18 1.88083 -0.00000 -0.00000 -0.00002 -0.00002 1.88081 D1 0.81682 0.00166 0.00000 0.00000 -0.00000 0.81682 D2 -1.30068 0.00090 0.00019 0.00012 0.00031 -1.30037 D3 2.96185 0.00089 0.00019 0.00001 0.00019 2.96204 D4 2.93332 0.00068 0.00024 0.00015 0.00039 2.93371 D5 0.81582 -0.00008 0.00043 0.00027 0.00070 0.81652 D6 -1.20484 -0.00009 0.00043 0.00015 0.00058 -1.20426 D7 -1.25049 0.00067 0.00024 -0.00014 0.00010 -1.25039 D8 2.91519 -0.00008 0.00043 -0.00002 0.00041 2.91560 D9 0.89453 -0.00010 0.00043 -0.00013 0.00030 0.89483 D10 1.03086 -0.00027 0.00009 0.00081 0.00090 1.03175 D11 3.12952 -0.00027 0.00009 0.00089 0.00098 3.13049 D12 -1.05687 -0.00027 0.00009 0.00084 0.00093 -1.05594 D13 -3.13004 0.00014 -0.00001 0.00077 0.00076 -3.12928 D14 -1.03138 0.00014 -0.00001 0.00085 0.00084 -1.03054 D15 1.06542 0.00014 -0.00001 0.00080 0.00079 1.06621 D16 -1.11152 0.00013 -0.00000 0.00065 0.00064 -1.11088 D17 0.98714 0.00014 -0.00001 0.00073 0.00072 0.98786 D18 3.08394 0.00014 -0.00000 0.00068 0.00067 3.08461 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.597368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5335 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0568 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.3689 -DE/DX = -0.0006 ! ! A3 A(1,2,10) 106.666 -DE/DX = 0.0006 ! ! A4 A(3,2,9) 111.9296 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 110.9393 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.665 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9755 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3086 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6096 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.8227 -DE/DX = 0.0006 ! ! A11 A(4,3,11) 109.8826 -DE/DX = -0.0006 ! ! A12 A(8,3,11) 105.9983 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3155 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5341 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9309 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6411 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4677 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7636 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 46.8001 -DE/DX = 0.0017 ! ! D2 D(1,2,3,8) -74.5235 -DE/DX = 0.0009 ! ! D3 D(1,2,3,11) 169.7012 -DE/DX = 0.0009 ! ! D4 D(9,2,3,4) 168.0668 -DE/DX = 0.0007 ! ! D5 D(9,2,3,8) 46.7432 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -69.0321 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -71.6481 -DE/DX = 0.0007 ! ! D8 D(10,2,3,8) 167.0283 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 51.2531 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.0639 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.3081 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.5541 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.338 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -59.0938 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.044 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.6854 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.5589 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.6967 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00608850 RMS(Int)= 0.00731733 Iteration 2 RMS(Cart)= 0.00005451 RMS(Int)= 0.00731716 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731716 Iteration 1 RMS(Cart)= 0.00380024 RMS(Int)= 0.00456524 Iteration 2 RMS(Cart)= 0.00237170 RMS(Int)= 0.00507265 Iteration 3 RMS(Cart)= 0.00147999 RMS(Int)= 0.00580840 Iteration 4 RMS(Cart)= 0.00092348 RMS(Int)= 0.00637660 Iteration 5 RMS(Cart)= 0.00057620 RMS(Int)= 0.00676249 Iteration 6 RMS(Cart)= 0.00035951 RMS(Int)= 0.00701334 Iteration 7 RMS(Cart)= 0.00022431 RMS(Int)= 0.00717333 Iteration 8 RMS(Cart)= 0.00013995 RMS(Int)= 0.00727441 Iteration 9 RMS(Cart)= 0.00008732 RMS(Int)= 0.00733794 Iteration 10 RMS(Cart)= 0.00005448 RMS(Int)= 0.00737776 Iteration 11 RMS(Cart)= 0.00003399 RMS(Int)= 0.00740267 Iteration 12 RMS(Cart)= 0.00002121 RMS(Int)= 0.00741824 Iteration 13 RMS(Cart)= 0.00001323 RMS(Int)= 0.00742796 Iteration 14 RMS(Cart)= 0.00000825 RMS(Int)= 0.00743403 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00743782 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00744019 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00744166 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00744258 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165459 -0.293357 0.099630 2 6 0 0.011537 0.113663 1.103169 3 6 0 1.412934 -0.252448 1.607102 4 6 0 2.516455 0.076457 0.596369 5 1 0 2.519186 1.143992 0.341985 6 1 0 3.508926 -0.174201 0.988482 7 1 0 2.373650 -0.483794 -0.335863 8 1 0 1.439213 -1.321065 1.861275 9 1 0 -0.765311 -0.296315 1.757953 10 1 0 -0.131004 1.200906 1.057966 11 1 0 1.622197 0.286002 2.541032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097306 0.000000 3 C 2.182995 1.533590 0.000000 4 C 2.752485 2.555943 1.532161 0.000000 5 H 3.054837 2.815899 2.185031 1.097429 0.000000 6 H 3.782243 3.511089 2.186778 1.096166 1.770643 7 H 2.583214 2.829725 2.179819 1.096965 1.769278 8 H 2.595101 2.161349 1.098744 2.171061 3.090485 9 H 1.763481 1.095590 2.183903 3.501175 3.855823 10 H 1.775504 1.097479 2.190327 2.913159 2.745793 11 H 3.080879 2.165959 1.098155 2.150656 2.525182 6 7 8 9 10 6 H 0.000000 7 H 1.771606 0.000000 8 H 2.522058 2.530141 0.000000 9 H 4.344663 3.777868 2.433252 0.000000 10 H 3.891637 3.324796 3.077536 1.770310 0.000000 11 H 2.486352 3.071448 1.754485 2.579245 2.471892 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4168101 8.3468786 7.4005041 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2256453291 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003476 0.008503 -0.006064 Rot= 0.999999 -0.001527 0.000569 0.000427 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143804032 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000228665 0.000401267 -0.000192650 2 6 -0.000520281 -0.000959561 0.000961235 3 6 0.000292981 0.001808408 0.000185543 4 6 0.000032690 -0.001054788 -0.000427197 5 1 -0.000315138 -0.000128501 0.000296636 6 1 0.000039213 -0.000048764 -0.000043513 7 1 0.000290285 0.000099290 -0.000309333 8 1 0.001146104 0.000141432 -0.001312179 9 1 -0.000450507 0.000875666 0.000978688 10 1 0.000648763 -0.000590746 -0.001154623 11 1 -0.001392775 -0.000543703 0.001017393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808408 RMS 0.000734610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201321 RMS 0.000514767 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01428 0.04333 0.04401 0.05367 Eigenvalues --- 0.05401 0.05505 0.08156 0.11702 0.14913 Eigenvalues --- 0.15580 0.15880 0.16297 0.16509 0.17392 Eigenvalues --- 0.22102 0.29684 0.31733 0.33786 0.34012 Eigenvalues --- 0.34119 0.34201 0.34214 0.34483 0.34701 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.21529928D-04 EMin= 2.95022070D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01632948 RMS(Int)= 0.00026054 Iteration 2 RMS(Cart)= 0.00025940 RMS(Int)= 0.00005897 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005897 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07361 -0.00001 0.00000 -0.00009 -0.00009 2.07352 R2 2.89807 -0.00017 0.00000 -0.00151 -0.00151 2.89656 R3 2.07036 0.00058 0.00000 0.00032 0.00032 2.07068 R4 2.07393 -0.00062 0.00000 -0.00009 -0.00009 2.07385 R5 2.89537 0.00011 0.00000 -0.00008 -0.00008 2.89528 R6 2.07633 -0.00041 0.00000 -0.00006 -0.00006 2.07627 R7 2.07521 0.00033 0.00000 0.00024 0.00024 2.07546 R8 2.07384 -0.00019 0.00000 -0.00011 -0.00011 2.07373 R9 2.07145 0.00003 0.00000 -0.00001 -0.00001 2.07145 R10 2.07296 0.00017 0.00000 0.00011 0.00011 2.07307 A1 1.93838 -0.00007 0.00000 0.00015 -0.00000 1.93838 A2 1.86858 0.00044 0.00000 0.02016 0.02001 1.88860 A3 1.88478 -0.00037 0.00000 -0.01916 -0.01932 1.86546 A4 1.94145 0.00045 0.00000 0.01021 0.01015 1.95161 A5 1.94843 -0.00046 0.00000 -0.01149 -0.01155 1.93688 A6 1.87889 0.00003 0.00000 0.00062 0.00066 1.87955 A7 1.97158 0.00023 0.00000 0.00011 0.00002 1.97160 A8 1.90716 0.00074 0.00000 0.00098 0.00087 1.90803 A9 1.91403 -0.00099 0.00000 -0.00205 -0.00215 1.91188 A10 1.92214 -0.00120 0.00000 -0.02003 -0.02000 1.90213 A11 1.89497 0.00114 0.00000 0.02081 0.02083 1.91580 A12 1.84999 0.00007 0.00000 0.00031 0.00043 1.85042 A13 1.94285 -0.00072 0.00000 -0.00087 -0.00087 1.94198 A14 1.94662 0.00006 0.00000 0.00002 0.00002 1.94664 A15 1.93608 0.00069 0.00000 0.00093 0.00093 1.93701 A16 1.87874 0.00023 0.00000 0.00020 0.00020 1.87895 A17 1.87565 -0.00000 0.00000 -0.00002 -0.00002 1.87563 A18 1.88081 -0.00026 0.00000 -0.00027 -0.00027 1.88054 D1 0.87964 -0.00069 0.00000 0.00000 0.00001 0.87965 D2 -1.26649 0.00016 0.00000 0.02500 0.02501 -1.24148 D3 2.99587 0.00022 0.00000 0.02522 0.02521 3.02108 D4 2.95905 0.00011 0.00000 0.03218 0.03223 2.99128 D5 0.81292 0.00096 0.00000 0.05717 0.05723 0.87015 D6 -1.20790 0.00102 0.00000 0.05740 0.05743 -1.15046 D7 -1.22494 0.00015 0.00000 0.03214 0.03209 -1.19285 D8 2.91211 0.00099 0.00000 0.05713 0.05709 2.96920 D9 0.89129 0.00106 0.00000 0.05736 0.05729 0.94858 D10 1.02134 -0.00012 0.00000 0.01252 0.01252 1.03386 D11 3.12007 -0.00027 0.00000 0.01220 0.01220 3.13227 D12 -1.06636 -0.00009 0.00000 0.01250 0.01250 -1.05387 D13 -3.12406 0.00012 0.00000 -0.00087 -0.00081 -3.12487 D14 -1.02533 -0.00004 0.00000 -0.00120 -0.00113 -1.02646 D15 1.07142 0.00014 0.00000 -0.00090 -0.00083 1.07059 D16 -1.10566 0.00018 0.00000 0.00033 0.00027 -1.10539 D17 0.99308 0.00003 0.00000 0.00000 -0.00006 0.99302 D18 3.08983 0.00021 0.00000 0.00031 0.00024 3.09007 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.053280 0.001800 NO RMS Displacement 0.016347 0.001200 NO Predicted change in Energy=-1.637796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165337 -0.305917 0.104650 2 6 0 0.010388 0.106292 1.106239 3 6 0 1.413291 -0.250368 1.610330 4 6 0 2.514315 0.079747 0.597337 5 1 0 2.518874 1.148539 0.348572 6 1 0 3.507361 -0.175629 0.984912 7 1 0 2.367311 -0.475256 -0.337444 8 1 0 1.453464 -1.322968 1.845045 9 1 0 -0.771020 -0.272693 1.774415 10 1 0 -0.114847 1.193870 1.029772 11 1 0 1.608521 0.274224 2.555272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097258 0.000000 3 C 2.182252 1.532792 0.000000 4 C 2.751729 2.555257 1.532118 0.000000 5 H 3.062667 2.820078 2.184328 1.097371 0.000000 6 H 3.778961 3.510416 2.186748 1.096162 1.770723 7 H 2.576514 2.824448 2.180494 1.097021 1.769265 8 H 2.585320 2.161269 1.098715 2.156336 3.079427 9 H 1.776533 1.095758 2.190579 3.507586 3.856985 10 H 1.762885 1.097433 2.181302 2.888038 2.720767 11 H 3.080371 2.163776 1.098284 2.166055 2.542183 6 7 8 9 10 6 H 0.000000 7 H 1.771473 0.000000 8 H 2.504936 2.513362 0.000000 9 H 4.351699 3.788153 2.460975 0.000000 10 H 3.872717 3.288825 3.075507 1.770837 0.000000 11 H 2.504795 3.083065 1.754847 2.563410 2.478487 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4179864 8.3592054 7.4049268 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2484335252 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001820 -0.006277 0.003500 Rot= 1.000000 0.000264 -0.000176 -0.000903 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143966397 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000621596 -0.001412005 0.000697491 2 6 0.000786196 0.002199993 -0.000728675 3 6 -0.000285422 -0.001920647 -0.000445433 4 6 0.000115987 0.001125215 0.000492796 5 1 -0.000004976 -0.000002111 0.000003313 6 1 -0.000002152 -0.000008551 -0.000002824 7 1 -0.000004101 0.000001770 -0.000003712 8 1 0.000026194 0.000009388 -0.000011397 9 1 -0.000006877 0.000031911 0.000001563 10 1 -0.000013095 -0.000008413 -0.000000339 11 1 0.000009843 -0.000016549 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199993 RMS 0.000659421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228807 RMS 0.000295778 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-1.64D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3673D+00 4.1095D-01 Trust test= 9.91D-01 RLast= 1.37D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01443 0.04332 0.04400 0.05370 Eigenvalues --- 0.05407 0.05503 0.08164 0.11693 0.14899 Eigenvalues --- 0.15575 0.15879 0.16286 0.16529 0.17371 Eigenvalues --- 0.22148 0.29689 0.31747 0.33784 0.34012 Eigenvalues --- 0.34118 0.34200 0.34214 0.34477 0.34707 Eigenvalues --- 0.350181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.29579883D-08 EMin= 2.94955300D-03 Quartic linear search produced a step of 0.00902. Iteration 1 RMS(Cart)= 0.00043261 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07352 -0.00001 -0.00000 -0.00003 -0.00003 2.07349 R2 2.89656 0.00007 -0.00001 0.00017 0.00016 2.89672 R3 2.07068 -0.00001 0.00000 -0.00003 -0.00003 2.07066 R4 2.07385 -0.00001 -0.00000 -0.00000 -0.00000 2.07384 R5 2.89528 -0.00001 -0.00000 -0.00001 -0.00001 2.89527 R6 2.07627 -0.00001 -0.00000 -0.00001 -0.00001 2.07626 R7 2.07546 -0.00001 0.00000 -0.00002 -0.00002 2.07544 R8 2.07373 -0.00000 -0.00000 -0.00000 -0.00000 2.07373 R9 2.07145 -0.00000 -0.00000 -0.00001 -0.00001 2.07144 R10 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 A1 1.93838 0.00001 -0.00000 0.00013 0.00013 1.93851 A2 1.88860 -0.00045 0.00018 0.00001 0.00019 1.88878 A3 1.86546 0.00045 -0.00017 -0.00001 -0.00018 1.86528 A4 1.95161 -0.00022 0.00009 0.00004 0.00014 1.95174 A5 1.93688 0.00025 -0.00010 0.00005 -0.00006 1.93682 A6 1.87955 -0.00002 0.00001 -0.00023 -0.00023 1.87932 A7 1.97160 -0.00002 0.00000 -0.00010 -0.00010 1.97149 A8 1.90803 0.00001 0.00001 0.00006 0.00006 1.90809 A9 1.91188 0.00003 -0.00002 0.00024 0.00022 1.91210 A10 1.90213 0.00044 -0.00018 -0.00008 -0.00026 1.90187 A11 1.91580 -0.00045 0.00019 -0.00007 0.00012 1.91592 A12 1.85042 -0.00001 0.00000 -0.00004 -0.00003 1.85039 A13 1.94198 -0.00001 -0.00001 0.00004 0.00003 1.94201 A14 1.94664 0.00000 0.00000 -0.00001 -0.00001 1.94664 A15 1.93701 -0.00000 0.00001 -0.00006 -0.00005 1.93696 A16 1.87895 0.00001 0.00000 0.00005 0.00006 1.87900 A17 1.87563 0.00000 -0.00000 -0.00002 -0.00002 1.87561 A18 1.88054 0.00000 -0.00000 -0.00001 -0.00001 1.88053 D1 0.87965 0.00123 0.00000 0.00000 -0.00000 0.87965 D2 -1.24148 0.00067 0.00023 0.00013 0.00036 -1.24113 D3 3.02108 0.00066 0.00023 0.00001 0.00024 3.02132 D4 2.99128 0.00050 0.00029 0.00013 0.00042 2.99170 D5 0.87015 -0.00005 0.00052 0.00026 0.00078 0.87093 D6 -1.15046 -0.00006 0.00052 0.00014 0.00066 -1.14981 D7 -1.19285 0.00050 0.00029 -0.00010 0.00018 -1.19267 D8 2.96920 -0.00006 0.00051 0.00003 0.00054 2.96974 D9 0.94858 -0.00007 0.00052 -0.00009 0.00042 0.94901 D10 1.03386 -0.00020 0.00011 0.00083 0.00094 1.03480 D11 3.13227 -0.00020 0.00011 0.00092 0.00103 3.13330 D12 -1.05387 -0.00020 0.00011 0.00087 0.00098 -1.05289 D13 -3.12487 0.00011 -0.00001 0.00077 0.00077 -3.12411 D14 -1.02646 0.00011 -0.00001 0.00086 0.00085 -1.02561 D15 1.07059 0.00011 -0.00001 0.00081 0.00080 1.07139 D16 -1.10539 0.00010 0.00000 0.00064 0.00065 -1.10475 D17 0.99302 0.00010 -0.00000 0.00073 0.00073 0.99375 D18 3.09007 0.00010 0.00000 0.00068 0.00068 3.09075 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-4.372016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5328 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.061 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.2087 -DE/DX = -0.0005 ! ! A3 A(1,2,10) 106.8831 -DE/DX = 0.0004 ! ! A4 A(3,2,9) 111.8188 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 110.9749 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.6902 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9643 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.322 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5426 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9843 -DE/DX = 0.0004 ! ! A11 A(4,3,11) 109.7673 -DE/DX = -0.0004 ! ! A12 A(8,3,11) 106.0213 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2673 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5343 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9826 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6556 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4656 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7471 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 50.4 -DE/DX = 0.0012 ! ! D2 D(1,2,3,8) -71.1318 -DE/DX = 0.0007 ! ! D3 D(1,2,3,11) 173.0954 -DE/DX = 0.0007 ! ! D4 D(9,2,3,4) 171.3878 -DE/DX = 0.0005 ! ! D5 D(9,2,3,8) 49.856 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) -65.9168 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) -68.3455 -DE/DX = 0.0005 ! ! D8 D(10,2,3,8) 170.1227 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 54.3499 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.2358 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.4657 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.3821 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -179.0419 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.812 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.3401 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.3343 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.8956 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 177.0478 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00610738 RMS(Int)= 0.00731780 Iteration 2 RMS(Cart)= 0.00005429 RMS(Int)= 0.00731763 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731763 Iteration 1 RMS(Cart)= 0.00381222 RMS(Int)= 0.00456588 Iteration 2 RMS(Cart)= 0.00237934 RMS(Int)= 0.00507333 Iteration 3 RMS(Cart)= 0.00148486 RMS(Int)= 0.00580922 Iteration 4 RMS(Cart)= 0.00092659 RMS(Int)= 0.00637757 Iteration 5 RMS(Cart)= 0.00057819 RMS(Int)= 0.00676362 Iteration 6 RMS(Cart)= 0.00036078 RMS(Int)= 0.00701458 Iteration 7 RMS(Cart)= 0.00022511 RMS(Int)= 0.00717466 Iteration 8 RMS(Cart)= 0.00014046 RMS(Int)= 0.00727580 Iteration 9 RMS(Cart)= 0.00008764 RMS(Int)= 0.00733938 Iteration 10 RMS(Cart)= 0.00005469 RMS(Int)= 0.00737923 Iteration 11 RMS(Cart)= 0.00003412 RMS(Int)= 0.00740416 Iteration 12 RMS(Cart)= 0.00002129 RMS(Int)= 0.00741974 Iteration 13 RMS(Cart)= 0.00001328 RMS(Int)= 0.00742948 Iteration 14 RMS(Cart)= 0.00000829 RMS(Int)= 0.00743555 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.00743935 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00744171 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00744319 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744411 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.186079 -0.334829 0.118671 2 6 0 0.012034 0.111731 1.101252 3 6 0 1.411896 -0.259937 1.603231 4 6 0 2.517299 0.083984 0.599642 5 1 0 2.520816 1.155537 0.363013 6 1 0 3.508917 -0.173750 0.989300 7 1 0 2.376159 -0.460687 -0.342105 8 1 0 1.437679 -1.331150 1.846187 9 1 0 -0.762831 -0.258892 1.781619 10 1 0 -0.112276 1.198692 1.015097 11 1 0 1.618708 0.269141 2.543195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097328 0.000000 3 C 2.182442 1.532884 0.000000 4 C 2.777588 2.555139 1.532120 0.000000 5 H 3.099706 2.815762 2.184356 1.097375 0.000000 6 H 3.799597 3.510303 2.186742 1.096160 1.770757 7 H 2.606381 2.828432 2.180467 1.097029 1.769264 8 H 2.571683 2.160855 1.098721 2.173029 3.091375 9 H 1.761761 1.095754 2.182031 3.503411 3.846478 10 H 1.777839 1.097434 2.190114 2.886147 2.712978 11 H 3.082264 2.164573 1.098283 2.149220 2.520454 6 7 8 9 10 6 H 0.000000 7 H 1.771471 0.000000 8 H 2.522669 2.535167 0.000000 9 H 4.345441 3.795285 2.448704 0.000000 10 H 3.872635 3.284486 3.081099 1.770686 0.000000 11 H 2.486691 3.071048 1.754856 2.555493 2.489067 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4213516 8.3501115 7.4043447 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2360368094 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003669 0.008284 -0.006451 Rot= 0.999999 -0.001522 0.000603 0.000405 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143976932 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000438182 0.000878295 -0.000470849 2 6 -0.000852337 -0.001683576 0.001253077 3 6 0.000426311 0.002462698 0.000363178 4 6 0.000023119 -0.001448350 -0.000623370 5 1 -0.000315219 -0.000134129 0.000297510 6 1 0.000043625 -0.000046128 -0.000045972 7 1 0.000292365 0.000104737 -0.000304350 8 1 0.001147334 0.000159774 -0.001297367 9 1 -0.000428487 0.000918622 0.000948546 10 1 0.000614835 -0.000649728 -0.001127218 11 1 -0.001389727 -0.000562214 0.001006816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462698 RMS 0.000885349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371499 RMS 0.000556179 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01443 0.04332 0.04406 0.05370 Eigenvalues --- 0.05406 0.05503 0.08161 0.11691 0.14913 Eigenvalues --- 0.15573 0.15881 0.16297 0.16502 0.17393 Eigenvalues --- 0.22100 0.29693 0.31735 0.33784 0.34012 Eigenvalues --- 0.34118 0.34200 0.34214 0.34478 0.34704 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.15572867D-04 EMin= 2.94932652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01613827 RMS(Int)= 0.00025332 Iteration 2 RMS(Cart)= 0.00025172 RMS(Int)= 0.00005716 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005716 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 -0.00001 0.00000 -0.00013 -0.00013 2.07352 R2 2.89673 -0.00012 0.00000 -0.00111 -0.00111 2.89562 R3 2.07067 0.00058 0.00000 0.00032 0.00032 2.07100 R4 2.07385 -0.00062 0.00000 -0.00014 -0.00014 2.07371 R5 2.89529 0.00013 0.00000 -0.00004 -0.00004 2.89524 R6 2.07628 -0.00042 0.00000 -0.00010 -0.00010 2.07618 R7 2.07545 0.00033 0.00000 0.00023 0.00023 2.07568 R8 2.07374 -0.00020 0.00000 -0.00012 -0.00012 2.07361 R9 2.07144 0.00003 0.00000 -0.00000 -0.00000 2.07144 R10 2.07309 0.00017 0.00000 0.00011 0.00011 2.07320 A1 1.93846 -0.00004 0.00000 0.00033 0.00018 1.93864 A2 1.86572 0.00059 0.00000 0.01977 0.01963 1.88535 A3 1.88843 -0.00054 0.00000 -0.01887 -0.01901 1.86942 A4 1.93954 0.00053 0.00000 0.01013 0.01007 1.94961 A5 1.94905 -0.00054 0.00000 -0.01123 -0.01129 1.93777 A6 1.87932 0.00002 0.00000 0.00047 0.00051 1.87983 A7 1.97137 0.00028 0.00000 0.00027 0.00019 1.97155 A8 1.90735 0.00073 0.00000 0.00115 0.00105 1.90840 A9 1.91286 -0.00100 0.00000 -0.00201 -0.00211 1.91075 A10 1.92492 -0.00137 0.00000 -0.01990 -0.01988 1.90504 A11 1.89295 0.00128 0.00000 0.02047 0.02050 1.91345 A12 1.85043 0.00007 0.00000 0.00018 0.00029 1.85072 A13 1.94201 -0.00072 0.00000 -0.00096 -0.00095 1.94106 A14 1.94663 0.00007 0.00000 0.00002 0.00002 1.94665 A15 1.93696 0.00069 0.00000 0.00101 0.00101 1.93798 A16 1.87900 0.00023 0.00000 0.00022 0.00022 1.87922 A17 1.87561 0.00000 0.00000 -0.00001 -0.00001 1.87560 A18 1.88053 -0.00026 0.00000 -0.00029 -0.00029 1.88024 D1 0.94247 -0.00112 0.00000 0.00000 0.00000 0.94248 D2 -1.20724 -0.00008 0.00000 0.02463 0.02464 -1.18260 D3 3.05516 -0.00001 0.00000 0.02488 0.02487 3.08003 D4 3.01708 -0.00006 0.00000 0.03164 0.03169 3.04878 D5 0.86737 0.00098 0.00000 0.05627 0.05633 0.92370 D6 -1.15342 0.00105 0.00000 0.05653 0.05656 -1.09685 D7 -1.16725 -0.00003 0.00000 0.03156 0.03151 -1.13574 D8 2.96623 0.00101 0.00000 0.05618 0.05614 3.02237 D9 0.94544 0.00108 0.00000 0.05644 0.05638 1.00182 D10 1.02439 -0.00004 0.00000 0.01285 0.01286 1.03724 D11 3.12288 -0.00020 0.00000 0.01250 0.01250 3.13538 D12 -1.06331 -0.00002 0.00000 0.01283 0.01283 -1.05047 D13 -3.11886 0.00008 0.00000 -0.00017 -0.00011 -3.11897 D14 -1.02037 -0.00007 0.00000 -0.00053 -0.00047 -1.02084 D15 1.07663 0.00011 0.00000 -0.00020 -0.00013 1.07649 D16 -1.09956 0.00014 0.00000 0.00082 0.00075 -1.09880 D17 0.99893 -0.00001 0.00000 0.00046 0.00040 0.99933 D18 3.09593 0.00017 0.00000 0.00079 0.00073 3.09667 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.052487 0.001800 NO RMS Displacement 0.016155 0.001200 NO Predicted change in Energy=-1.606593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.186292 -0.346993 0.124096 2 6 0 0.010702 0.104632 1.104508 3 6 0 1.412321 -0.257810 1.606533 4 6 0 2.515244 0.087180 0.600617 5 1 0 2.520905 1.159960 0.369970 6 1 0 3.507397 -0.175668 0.985467 7 1 0 2.369634 -0.451860 -0.343754 8 1 0 1.452030 -1.332698 1.830379 9 1 0 -0.768117 -0.234769 1.796821 10 1 0 -0.096988 1.190390 0.987322 11 1 0 1.605485 0.257476 2.557141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097260 0.000000 3 C 2.182003 1.532296 0.000000 4 C 2.777386 2.554788 1.532097 0.000000 5 H 3.108098 2.820351 2.183602 1.097309 0.000000 6 H 3.796662 3.509931 2.186735 1.096159 1.770848 7 H 2.600507 2.823422 2.181221 1.097089 1.769250 8 H 2.562638 2.161072 1.098667 2.158424 3.080363 9 H 1.774577 1.095924 2.188847 3.509276 3.846926 10 H 1.765412 1.097360 2.181449 2.861882 2.689872 11 H 3.081486 2.162599 1.098402 2.164405 2.536965 6 7 8 9 10 6 H 0.000000 7 H 1.771331 0.000000 8 H 2.505420 2.518875 0.000000 9 H 4.352219 3.804560 2.477020 0.000000 10 H 3.854569 3.248534 3.078340 1.771096 0.000000 11 H 2.505003 3.082576 1.755102 2.540547 2.496612 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4225344 8.3605045 7.4074514 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2545200483 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001876 -0.006078 0.003652 Rot= 1.000000 0.000269 -0.000187 -0.000875 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144136545 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000399934 -0.000848805 0.000479195 2 6 0.000483654 0.001327145 -0.000515422 3 6 -0.000164150 -0.001181979 -0.000260148 4 6 0.000075366 0.000696943 0.000319828 5 1 -0.000004939 -0.000001780 0.000003199 6 1 -0.000001561 -0.000007670 -0.000002970 7 1 -0.000005217 0.000001803 -0.000002380 8 1 0.000026643 0.000010268 -0.000014147 9 1 -0.000006490 0.000033153 0.000000584 10 1 -0.000012051 -0.000009583 -0.000004504 11 1 0.000008679 -0.000019495 -0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327145 RMS 0.000406737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763615 RMS 0.000184178 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 16 out of 101 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= -1.60D-04 DEPred=-1.61D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.3673D+00 4.0488D-01 Trust test= 9.93D-01 RLast= 1.35D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01454 0.04338 0.04397 0.05372 Eigenvalues --- 0.05411 0.05501 0.08168 0.11685 0.14900 Eigenvalues --- 0.15569 0.15881 0.16287 0.16524 0.17373 Eigenvalues --- 0.22147 0.29698 0.31748 0.33782 0.34012 Eigenvalues --- 0.34117 0.34200 0.34214 0.34472 0.34710 Eigenvalues --- 0.350171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.21848722D-08 EMin= 2.94872942D-03 Quartic linear search produced a step of 0.01107. Iteration 1 RMS(Cart)= 0.00043978 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07352 -0.00001 -0.00000 -0.00003 -0.00003 2.07349 R2 2.89562 0.00007 -0.00001 0.00020 0.00018 2.89580 R3 2.07100 -0.00001 0.00000 -0.00004 -0.00003 2.07096 R4 2.07371 -0.00001 -0.00000 -0.00000 -0.00000 2.07371 R5 2.89524 -0.00001 -0.00000 -0.00001 -0.00002 2.89523 R6 2.07618 -0.00001 -0.00000 -0.00001 -0.00001 2.07617 R7 2.07568 -0.00001 0.00000 -0.00003 -0.00002 2.07566 R8 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 R9 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 R10 2.07320 0.00000 0.00000 -0.00000 -0.00000 2.07320 A1 1.93864 0.00001 0.00000 0.00009 0.00009 1.93873 A2 1.88535 -0.00029 0.00022 0.00001 0.00023 1.88558 A3 1.86942 0.00027 -0.00021 -0.00002 -0.00023 1.86919 A4 1.94961 -0.00013 0.00011 0.00006 0.00017 1.94978 A5 1.93777 0.00016 -0.00012 0.00006 -0.00006 1.93770 A6 1.87983 -0.00002 0.00001 -0.00021 -0.00020 1.87963 A7 1.97155 -0.00002 0.00000 -0.00010 -0.00010 1.97145 A8 1.90840 0.00001 0.00001 0.00004 0.00005 1.90845 A9 1.91075 0.00003 -0.00002 0.00026 0.00023 1.91098 A10 1.90504 0.00027 -0.00022 -0.00008 -0.00030 1.90474 A11 1.91345 -0.00028 0.00023 -0.00008 0.00015 1.91360 A12 1.85072 -0.00001 0.00000 -0.00004 -0.00003 1.85069 A13 1.94106 -0.00001 -0.00001 0.00005 0.00004 1.94110 A14 1.94665 0.00000 0.00000 0.00000 0.00000 1.94665 A15 1.93798 -0.00000 0.00001 -0.00008 -0.00007 1.93790 A16 1.87922 0.00001 0.00000 0.00005 0.00005 1.87927 A17 1.87560 0.00000 -0.00000 -0.00002 -0.00002 1.87558 A18 1.88024 0.00000 -0.00000 -0.00000 -0.00000 1.88024 D1 0.94248 0.00076 0.00000 0.00000 0.00000 0.94248 D2 -1.18260 0.00042 0.00027 0.00014 0.00041 -1.18219 D3 3.08003 0.00041 0.00028 0.00002 0.00029 3.08033 D4 3.04878 0.00032 0.00035 0.00012 0.00047 3.04924 D5 0.92370 -0.00002 0.00062 0.00026 0.00088 0.92458 D6 -1.09685 -0.00003 0.00063 0.00013 0.00076 -1.09609 D7 -1.13574 0.00031 0.00035 -0.00007 0.00028 -1.13546 D8 3.02237 -0.00003 0.00062 0.00007 0.00069 3.02306 D9 1.00182 -0.00004 0.00062 -0.00005 0.00057 1.00239 D10 1.03724 -0.00012 0.00014 0.00077 0.00091 1.03816 D11 3.13538 -0.00012 0.00014 0.00087 0.00101 3.13639 D12 -1.05047 -0.00012 0.00014 0.00082 0.00096 -1.04952 D13 -3.11897 0.00007 -0.00000 0.00070 0.00070 -3.11828 D14 -1.02084 0.00007 -0.00001 0.00080 0.00079 -1.02005 D15 1.07649 0.00007 -0.00000 0.00074 0.00074 1.07723 D16 -1.09880 0.00006 0.00001 0.00057 0.00058 -1.09823 D17 0.99933 0.00006 0.00000 0.00067 0.00067 1.00001 D18 3.09667 0.00006 0.00001 0.00061 0.00062 3.09729 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-5.075479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0959 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0759 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.0225 -DE/DX = -0.0003 ! ! A3 A(1,2,10) 107.1099 -DE/DX = 0.0003 ! ! A4 A(3,2,9) 111.7047 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 111.0258 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.7065 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9617 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3434 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4778 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.1507 -DE/DX = 0.0003 ! ! A11 A(4,3,11) 109.6326 -DE/DX = -0.0003 ! ! A12 A(8,3,11) 106.0386 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2145 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5349 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0378 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6714 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4638 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7299 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.0 -DE/DX = 0.0008 ! ! D2 D(1,2,3,8) -67.758 -DE/DX = 0.0004 ! ! D3 D(1,2,3,11) 176.4728 -DE/DX = 0.0004 ! ! D4 D(9,2,3,4) 174.682 -DE/DX = 0.0003 ! ! D5 D(9,2,3,8) 52.9241 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -62.8451 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -65.073 -DE/DX = 0.0003 ! ! D8 D(10,2,3,8) 173.1691 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 57.3999 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.4297 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.644 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -60.1878 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -178.704 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.4897 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.6786 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -62.9567 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 57.2576 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 177.4258 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612611 RMS(Int)= 0.00731811 Iteration 2 RMS(Cart)= 0.00005408 RMS(Int)= 0.00731794 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00731794 Iteration 1 RMS(Cart)= 0.00382390 RMS(Int)= 0.00456620 Iteration 2 RMS(Cart)= 0.00238667 RMS(Int)= 0.00507367 Iteration 3 RMS(Cart)= 0.00148947 RMS(Int)= 0.00580963 Iteration 4 RMS(Cart)= 0.00092948 RMS(Int)= 0.00637806 Iteration 5 RMS(Cart)= 0.00058001 RMS(Int)= 0.00676417 Iteration 6 RMS(Cart)= 0.00036192 RMS(Int)= 0.00701518 Iteration 7 RMS(Cart)= 0.00022583 RMS(Int)= 0.00717530 Iteration 8 RMS(Cart)= 0.00014092 RMS(Int)= 0.00727647 Iteration 9 RMS(Cart)= 0.00008793 RMS(Int)= 0.00734007 Iteration 10 RMS(Cart)= 0.00005487 RMS(Int)= 0.00737993 Iteration 11 RMS(Cart)= 0.00003423 RMS(Int)= 0.00740487 Iteration 12 RMS(Cart)= 0.00002136 RMS(Int)= 0.00742046 Iteration 13 RMS(Cart)= 0.00001333 RMS(Int)= 0.00743019 Iteration 14 RMS(Cart)= 0.00000832 RMS(Int)= 0.00743627 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00744007 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00744244 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00744392 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744484 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.207719 -0.374876 0.139551 2 6 0 0.012377 0.109802 1.099123 3 6 0 1.410938 -0.267353 1.599151 4 6 0 2.518334 0.091379 0.603003 5 1 0 2.522768 1.166688 0.384397 6 1 0 3.509044 -0.173624 0.990078 7 1 0 2.378846 -0.437364 -0.348099 8 1 0 1.436350 -1.340923 1.831276 9 1 0 -0.759282 -0.220990 1.803506 10 1 0 -0.094767 1.194528 0.972270 11 1 0 1.615433 0.252573 2.544845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097330 0.000000 3 C 2.182211 1.532400 0.000000 4 C 2.804202 2.554662 1.532098 0.000000 5 H 3.145144 2.816009 2.183636 1.097313 0.000000 6 H 3.818144 3.509830 2.186734 1.096157 1.770883 7 H 2.632874 2.827369 2.181176 1.097096 1.769250 8 H 2.549145 2.160637 1.098672 2.175047 3.092228 9 H 1.759729 1.095918 2.180313 3.504504 3.835540 10 H 1.780227 1.097362 2.190256 2.860348 2.682882 11 H 3.082695 2.163396 1.098398 2.147548 2.515234 6 7 8 9 10 6 H 0.000000 7 H 1.771334 0.000000 8 H 2.523144 2.540549 0.000000 9 H 4.345401 3.811045 2.464918 0.000000 10 H 3.854816 3.244257 3.083946 1.770939 0.000000 11 H 2.486907 3.070494 1.755129 2.532412 2.507001 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4278264 8.3512748 7.4065527 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2421071710 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003852 0.008055 -0.006826 Rot= 0.999999 -0.001519 0.000635 0.000383 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144069636 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000676972 0.001361397 -0.000819090 2 6 -0.001225446 -0.002428702 0.001620730 3 6 0.000570168 0.003154130 0.000557806 4 6 0.000012521 -0.001867121 -0.000844732 5 1 -0.000315174 -0.000139288 0.000297635 6 1 0.000047761 -0.000042554 -0.000047865 7 1 0.000294409 0.000109655 -0.000298604 8 1 0.001151005 0.000176663 -0.001282487 9 1 -0.000406508 0.000962281 0.000918083 10 1 0.000581375 -0.000704519 -0.001098881 11 1 -0.001387082 -0.000581940 0.000997406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154130 RMS 0.001079143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587053 RMS 0.000618163 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01455 0.04328 0.04411 0.05372 Eigenvalues --- 0.05411 0.05502 0.08166 0.11683 0.14914 Eigenvalues --- 0.15567 0.15882 0.16298 0.16497 0.17395 Eigenvalues --- 0.22099 0.29702 0.31736 0.33782 0.34012 Eigenvalues --- 0.34117 0.34200 0.34214 0.34473 0.34707 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.11347010D-04 EMin= 2.94846421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01599938 RMS(Int)= 0.00024825 Iteration 2 RMS(Cart)= 0.00024610 RMS(Int)= 0.00005590 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005590 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 -0.00002 0.00000 -0.00017 -0.00017 2.07348 R2 2.89582 -0.00006 0.00000 -0.00069 -0.00069 2.89512 R3 2.07098 0.00059 0.00000 0.00032 0.00032 2.07130 R4 2.07371 -0.00063 0.00000 -0.00018 -0.00018 2.07353 R5 2.89525 0.00016 0.00000 -0.00000 -0.00000 2.89525 R6 2.07619 -0.00042 0.00000 -0.00015 -0.00015 2.07604 R7 2.07567 0.00033 0.00000 0.00020 0.00020 2.07587 R8 2.07362 -0.00020 0.00000 -0.00014 -0.00014 2.07349 R9 2.07144 0.00004 0.00000 0.00001 0.00001 2.07144 R10 2.07321 0.00017 0.00000 0.00012 0.00012 2.07333 A1 1.93873 -0.00002 0.00000 0.00053 0.00038 1.93911 A2 1.86241 0.00076 0.00000 0.01947 0.01933 1.88174 A3 1.89224 -0.00071 0.00000 -0.01866 -0.01880 1.87344 A4 1.93757 0.00062 0.00000 0.01011 0.01005 1.94763 A5 1.94993 -0.00063 0.00000 -0.01102 -0.01107 1.93886 A6 1.87960 0.00002 0.00000 0.00032 0.00036 1.87995 A7 1.97130 0.00032 0.00000 0.00043 0.00035 1.97165 A8 1.90768 0.00072 0.00000 0.00133 0.00124 1.90892 A9 1.91172 -0.00102 0.00000 -0.00194 -0.00204 1.90968 A10 1.92778 -0.00156 0.00000 -0.01985 -0.01983 1.90795 A11 1.89062 0.00144 0.00000 0.02019 0.02022 1.91083 A12 1.85076 0.00006 0.00000 0.00004 0.00015 1.85091 A13 1.94110 -0.00073 0.00000 -0.00102 -0.00102 1.94008 A14 1.94665 0.00007 0.00000 0.00003 0.00003 1.94667 A15 1.93791 0.00069 0.00000 0.00106 0.00106 1.93897 A16 1.87927 0.00023 0.00000 0.00024 0.00024 1.87951 A17 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87557 A18 1.88024 -0.00027 0.00000 -0.00030 -0.00030 1.87994 D1 1.00530 -0.00159 0.00000 0.00000 0.00000 1.00531 D2 -1.14829 -0.00034 0.00000 0.02435 0.02436 -1.12393 D3 3.11416 -0.00025 0.00000 0.02464 0.02463 3.13879 D4 3.07466 -0.00025 0.00000 0.03127 0.03132 3.10598 D5 0.92107 0.00100 0.00000 0.05562 0.05567 0.97674 D6 -1.09967 0.00109 0.00000 0.05591 0.05594 -1.04373 D7 -1.11007 -0.00023 0.00000 0.03114 0.03109 -1.07898 D8 3.01952 0.00102 0.00000 0.05549 0.05545 3.07497 D9 0.99878 0.00110 0.00000 0.05578 0.05572 1.05450 D10 1.02775 0.00003 0.00000 0.01301 0.01301 1.04075 D11 3.12597 -0.00012 0.00000 0.01263 0.01263 3.13861 D12 -1.05993 0.00006 0.00000 0.01299 0.01299 -1.04694 D13 -3.11300 0.00005 0.00000 0.00029 0.00035 -3.11265 D14 -1.01478 -0.00011 0.00000 -0.00008 -0.00002 -1.01480 D15 1.08250 0.00007 0.00000 0.00027 0.00033 1.08284 D16 -1.09307 0.00010 0.00000 0.00105 0.00099 -1.09208 D17 1.00516 -0.00005 0.00000 0.00068 0.00061 1.00577 D18 3.10244 0.00012 0.00000 0.00103 0.00097 3.10341 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.051728 0.001800 NO RMS Displacement 0.016016 0.001200 NO Predicted change in Energy=-1.584458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.208281 -0.386592 0.145367 2 6 0 0.010856 0.102972 1.102573 3 6 0 1.411433 -0.265204 1.602526 4 6 0 2.516364 0.094497 0.603992 5 1 0 2.523157 1.170967 0.391615 6 1 0 3.507584 -0.175864 0.986034 7 1 0 2.372210 -0.428345 -0.349743 8 1 0 1.450829 -1.342183 1.815771 9 1 0 -0.764205 -0.196310 1.817498 10 1 0 -0.080278 1.185018 0.944896 11 1 0 1.602653 0.240884 2.558571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097241 0.000000 3 C 2.182091 1.532032 0.000000 4 C 2.804546 2.554648 1.532098 0.000000 5 H 3.153948 2.820946 2.182847 1.097242 0.000000 6 H 3.815598 3.509764 2.186754 1.096161 1.770984 7 H 2.627891 2.822679 2.181985 1.097158 1.769237 8 H 2.540876 2.161168 1.098595 2.160514 3.081239 9 H 1.772365 1.096086 2.187318 3.509885 3.835275 10 H 1.767934 1.097265 2.181930 2.836900 2.661614 11 H 3.081681 2.161658 1.098505 2.162562 2.531419 6 7 8 9 10 6 H 0.000000 7 H 1.771192 0.000000 8 H 2.505795 2.524578 0.000000 9 H 4.352003 3.819407 2.493873 0.000000 10 H 3.837505 3.208384 3.080496 1.771229 0.000000 11 H 2.505058 3.081944 1.755251 2.518401 2.515470 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4285917 8.3596974 7.4083286 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2561062406 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001935 -0.005875 0.003810 Rot= 1.000000 0.000270 -0.000198 -0.000849 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144227458 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000150936 -0.000292534 0.000192229 2 6 0.000146459 0.000455035 -0.000224001 3 6 -0.000035798 -0.000420324 -0.000062783 4 6 0.000033724 0.000251746 0.000124232 5 1 -0.000004929 -0.000001179 0.000003145 6 1 -0.000001118 -0.000006581 -0.000002875 7 1 -0.000005870 0.000001901 -0.000000911 8 1 0.000026757 0.000010619 -0.000017381 9 1 -0.000005464 0.000035072 0.000000378 10 1 -0.000009706 -0.000011185 -0.000009029 11 1 0.000006880 -0.000022568 -0.000003005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455035 RMS 0.000144518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274676 RMS 0.000067693 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 17 out of 101 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= -1.58D-04 DEPred=-1.58D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 4.0045D-01 Trust test= 9.96D-01 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01461 0.04341 0.04395 0.05374 Eigenvalues --- 0.05414 0.05499 0.08173 0.11680 0.14902 Eigenvalues --- 0.15564 0.15882 0.16289 0.16519 0.17376 Eigenvalues --- 0.22147 0.29707 0.31747 0.33781 0.34012 Eigenvalues --- 0.34117 0.34199 0.34214 0.34467 0.34714 Eigenvalues --- 0.350171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.07135248D-08 EMin= 2.94805191D-03 Quartic linear search produced a step of 0.01375. Iteration 1 RMS(Cart)= 0.00044870 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07348 -0.00001 -0.00000 -0.00003 -0.00003 2.07346 R2 2.89512 0.00008 -0.00001 0.00021 0.00020 2.89532 R3 2.07130 -0.00001 0.00000 -0.00004 -0.00004 2.07126 R4 2.07353 -0.00001 -0.00000 0.00000 -0.00000 2.07353 R5 2.89525 -0.00001 -0.00000 -0.00002 -0.00002 2.89523 R6 2.07604 -0.00001 -0.00000 -0.00001 -0.00001 2.07603 R7 2.07587 -0.00001 0.00000 -0.00003 -0.00003 2.07584 R8 2.07349 -0.00000 -0.00000 0.00000 0.00000 2.07349 R9 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 R10 2.07333 0.00000 0.00000 -0.00001 -0.00000 2.07332 A1 1.93911 0.00001 0.00001 0.00005 0.00005 1.93916 A2 1.88174 -0.00011 0.00027 0.00003 0.00029 1.88203 A3 1.87344 0.00009 -0.00026 -0.00003 -0.00029 1.87314 A4 1.94763 -0.00003 0.00014 0.00007 0.00021 1.94783 A5 1.93886 0.00006 -0.00015 0.00006 -0.00009 1.93877 A6 1.87995 -0.00002 0.00000 -0.00018 -0.00018 1.87978 A7 1.97165 -0.00002 0.00000 -0.00010 -0.00010 1.97155 A8 1.90892 0.00001 0.00002 0.00001 0.00003 1.90895 A9 1.90968 0.00002 -0.00003 0.00027 0.00025 1.90992 A10 1.90795 0.00009 -0.00027 -0.00007 -0.00034 1.90761 A11 1.91083 -0.00010 0.00028 -0.00008 0.00019 1.91103 A12 1.85091 -0.00001 0.00000 -0.00003 -0.00003 1.85088 A13 1.94008 -0.00001 -0.00001 0.00006 0.00005 1.94012 A14 1.94667 0.00000 0.00000 0.00000 0.00000 1.94668 A15 1.93897 -0.00001 0.00001 -0.00011 -0.00009 1.93888 A16 1.87951 0.00001 0.00000 0.00005 0.00005 1.87956 A17 1.87557 0.00000 -0.00000 -0.00001 -0.00001 1.87556 A18 1.87994 0.00000 -0.00000 0.00001 0.00000 1.87994 D1 1.00531 0.00027 0.00000 0.00000 0.00000 1.00531 D2 -1.12393 0.00016 0.00034 0.00014 0.00048 -1.12345 D3 3.13879 0.00015 0.00034 0.00002 0.00036 3.13915 D4 3.10598 0.00012 0.00043 0.00011 0.00055 3.10652 D5 0.97674 0.00001 0.00077 0.00026 0.00102 0.97776 D6 -1.04373 -0.00000 0.00077 0.00014 0.00091 -1.04282 D7 -1.07898 0.00011 0.00043 -0.00003 0.00040 -1.07858 D8 3.07497 0.00000 0.00076 0.00011 0.00088 3.07584 D9 1.05450 -0.00001 0.00077 -0.00001 0.00076 1.05526 D10 1.04075 -0.00004 0.00018 0.00069 0.00087 1.04162 D11 3.13861 -0.00004 0.00017 0.00080 0.00097 3.13958 D12 -1.04694 -0.00004 0.00018 0.00074 0.00092 -1.04602 D13 -3.11265 0.00003 0.00000 0.00059 0.00060 -3.11205 D14 -1.01480 0.00003 -0.00000 0.00070 0.00070 -1.01410 D15 1.08284 0.00003 0.00000 0.00064 0.00065 1.08349 D16 -1.09208 0.00002 0.00001 0.00047 0.00048 -1.09160 D17 1.00577 0.00002 0.00001 0.00058 0.00058 1.00636 D18 3.10341 0.00002 0.00001 0.00052 0.00053 3.10394 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.999914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0973 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1027 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.8159 -DE/DX = -0.0001 ! ! A3 A(1,2,10) 107.34 -DE/DX = 0.0001 ! ! A4 A(3,2,9) 111.5907 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.0884 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.7135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.967 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.373 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4165 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.3175 -DE/DX = 0.0001 ! ! A11 A(4,3,11) 109.4825 -DE/DX = -0.0001 ! ! A12 A(8,3,11) 106.0493 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1583 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5362 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0946 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6881 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7125 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 57.5999 -DE/DX = 0.0003 ! ! D2 D(1,2,3,8) -64.3964 -DE/DX = 0.0002 ! ! D3 D(1,2,3,11) 179.8392 -DE/DX = 0.0001 ! ! D4 D(9,2,3,4) 177.9594 -DE/DX = 0.0001 ! ! D5 D(9,2,3,8) 55.9631 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -59.8013 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -61.821 -DE/DX = 0.0001 ! ! D8 D(10,2,3,8) 176.1827 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 60.4183 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.6307 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) 179.8288 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.9854 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -178.3418 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -58.1437 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.0421 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.5715 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.6266 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.8123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614459 RMS(Int)= 0.00731824 Iteration 2 RMS(Cart)= 0.00005388 RMS(Int)= 0.00731806 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00731806 Iteration 1 RMS(Cart)= 0.00383520 RMS(Int)= 0.00456618 Iteration 2 RMS(Cart)= 0.00239363 RMS(Int)= 0.00507364 Iteration 3 RMS(Cart)= 0.00149376 RMS(Int)= 0.00580959 Iteration 4 RMS(Cart)= 0.00093214 RMS(Int)= 0.00637801 Iteration 5 RMS(Cart)= 0.00058165 RMS(Int)= 0.00676409 Iteration 6 RMS(Cart)= 0.00036294 RMS(Int)= 0.00701509 Iteration 7 RMS(Cart)= 0.00022646 RMS(Int)= 0.00717519 Iteration 8 RMS(Cart)= 0.00014131 RMS(Int)= 0.00727635 Iteration 9 RMS(Cart)= 0.00008817 RMS(Int)= 0.00733994 Iteration 10 RMS(Cart)= 0.00005501 RMS(Int)= 0.00737979 Iteration 11 RMS(Cart)= 0.00003433 RMS(Int)= 0.00740473 Iteration 12 RMS(Cart)= 0.00002142 RMS(Int)= 0.00742032 Iteration 13 RMS(Cart)= 0.00001336 RMS(Int)= 0.00743005 Iteration 14 RMS(Cart)= 0.00000834 RMS(Int)= 0.00743613 Iteration 15 RMS(Cart)= 0.00000520 RMS(Int)= 0.00743992 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00744229 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00744377 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744469 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230315 -0.413378 0.162230 2 6 0 0.012553 0.107852 1.096802 3 6 0 1.410063 -0.274727 1.594870 4 6 0 2.519545 0.098658 0.606457 5 1 0 2.524895 1.177427 0.406006 6 1 0 3.509316 -0.173627 0.990875 7 1 0 2.381781 -0.413945 -0.353766 8 1 0 1.435274 -1.350460 1.816416 9 1 0 -0.754726 -0.182569 1.823661 10 1 0 -0.078418 1.188464 0.929482 11 1 0 1.612355 0.236145 2.546069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097311 0.000000 3 C 2.182320 1.532145 0.000000 4 C 2.832181 2.554511 1.532099 0.000000 5 H 3.190811 2.816567 2.182888 1.097248 0.000000 6 H 3.837835 3.509672 2.186755 1.096159 1.771018 7 H 2.662574 2.826599 2.181925 1.097164 1.769237 8 H 2.527576 2.160706 1.098599 2.177059 3.093015 9 H 1.757451 1.096077 2.178795 3.504500 3.822989 10 H 1.782596 1.097267 2.190718 2.835742 2.655444 11 H 3.082208 2.162452 1.098496 2.145692 2.509703 6 7 8 9 10 6 H 0.000000 7 H 1.771199 0.000000 8 H 2.523510 2.546100 0.000000 9 H 4.344614 3.825232 2.481959 0.000000 10 H 3.838085 3.204219 3.086106 1.771068 0.000000 11 H 2.486967 3.069801 1.755298 2.510033 2.525664 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4360134 8.3504394 7.4070909 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2438222319 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004022 0.007808 -0.007188 Rot= 0.999999 -0.001516 0.000666 0.000359 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144079632 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000935979 0.001825714 -0.001230556 2 6 -0.001626755 -0.003158316 0.002061047 3 6 0.000719607 0.003857370 0.000763806 4 6 0.000001269 -0.002297214 -0.001086174 5 1 -0.000314987 -0.000144083 0.000296848 6 1 0.000051542 -0.000038206 -0.000049144 7 1 0.000296833 0.000114381 -0.000292364 8 1 0.001156959 0.000192346 -0.001268312 9 1 -0.000384093 0.001007124 0.000886799 10 1 0.000548446 -0.000756397 -0.001070730 11 1 -0.001384800 -0.000602720 0.000988779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857370 RMS 0.001298507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071247 RMS 0.000696612 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01461 0.04322 0.04417 0.05375 Eigenvalues --- 0.05414 0.05500 0.08171 0.11677 0.14916 Eigenvalues --- 0.15562 0.15883 0.16300 0.16492 0.17397 Eigenvalues --- 0.22097 0.29710 0.31735 0.33780 0.34012 Eigenvalues --- 0.34116 0.34199 0.34214 0.34468 0.34711 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.09129448D-04 EMin= 2.94775554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01592524 RMS(Int)= 0.00024566 Iteration 2 RMS(Cart)= 0.00024284 RMS(Int)= 0.00005523 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005523 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07362 -0.00003 0.00000 -0.00021 -0.00021 2.07341 R2 2.89534 -0.00000 0.00000 -0.00026 -0.00026 2.89507 R3 2.07129 0.00059 0.00000 0.00030 0.00030 2.07159 R4 2.07353 -0.00063 0.00000 -0.00022 -0.00022 2.07332 R5 2.89525 0.00018 0.00000 0.00004 0.00004 2.89529 R6 2.07605 -0.00042 0.00000 -0.00018 -0.00018 2.07587 R7 2.07586 0.00032 0.00000 0.00017 0.00017 2.07603 R8 2.07350 -0.00020 0.00000 -0.00014 -0.00014 2.07335 R9 2.07144 0.00004 0.00000 0.00001 0.00001 2.07145 R10 2.07334 0.00017 0.00000 0.00011 0.00011 2.07345 A1 1.93921 0.00001 0.00000 0.00072 0.00057 1.93979 A2 1.85876 0.00093 0.00000 0.01928 0.01914 1.87790 A3 1.89608 -0.00089 0.00000 -0.01857 -0.01870 1.87737 A4 1.93561 0.00071 0.00000 0.01015 0.01010 1.94571 A5 1.95099 -0.00072 0.00000 -0.01086 -0.01091 1.94008 A6 1.87971 0.00001 0.00000 0.00016 0.00020 1.87992 A7 1.97137 0.00037 0.00000 0.00058 0.00050 1.97187 A8 1.90815 0.00072 0.00000 0.00151 0.00142 1.90957 A9 1.91063 -0.00103 0.00000 -0.00184 -0.00194 1.90870 A10 1.93063 -0.00175 0.00000 -0.01988 -0.01985 1.91078 A11 1.88802 0.00160 0.00000 0.01998 0.02000 1.90803 A12 1.85099 0.00006 0.00000 -0.00011 -0.00000 1.85098 A13 1.94013 -0.00073 0.00000 -0.00107 -0.00107 1.93905 A14 1.94668 0.00008 0.00000 0.00003 0.00003 1.94671 A15 1.93888 0.00069 0.00000 0.00109 0.00109 1.93997 A16 1.87956 0.00022 0.00000 0.00025 0.00025 1.87981 A17 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A18 1.87994 -0.00027 0.00000 -0.00030 -0.00030 1.87964 D1 1.06814 -0.00207 0.00000 0.00000 0.00000 1.06814 D2 -1.08954 -0.00061 0.00000 0.02418 0.02419 -1.06535 D3 -3.11021 -0.00051 0.00000 0.02450 0.02449 -3.08572 D4 3.13197 -0.00044 0.00000 0.03108 0.03112 -3.12009 D5 0.97429 0.00102 0.00000 0.05526 0.05532 1.02961 D6 -1.04637 0.00112 0.00000 0.05557 0.05561 -0.99076 D7 -1.05324 -0.00043 0.00000 0.03091 0.03086 -1.02238 D8 3.07227 0.00104 0.00000 0.05509 0.05505 3.12732 D9 1.05160 0.00113 0.00000 0.05540 0.05535 1.10695 D10 1.03121 0.00011 0.00000 0.01302 0.01302 1.04423 D11 3.12916 -0.00005 0.00000 0.01263 0.01263 -3.14139 D12 -1.05644 0.00014 0.00000 0.01301 0.01301 -1.04343 D13 -3.10674 0.00001 0.00000 0.00055 0.00061 -3.10614 D14 -1.00880 -0.00014 0.00000 0.00015 0.00021 -1.00858 D15 1.08879 0.00004 0.00000 0.00053 0.00059 1.08938 D16 -1.08647 0.00006 0.00000 0.00107 0.00101 -1.08547 D17 1.01148 -0.00010 0.00000 0.00068 0.00061 1.01209 D18 3.10906 0.00008 0.00000 0.00106 0.00100 3.11006 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.051062 0.001800 NO RMS Displacement 0.015941 0.001200 NO Predicted change in Energy=-1.572805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231235 -0.424619 0.168433 2 6 0 0.010838 0.101277 1.100466 3 6 0 1.410628 -0.272574 1.598325 4 6 0 2.517652 0.101714 0.607467 5 1 0 2.525498 1.181559 0.413406 6 1 0 3.507924 -0.176049 0.986663 7 1 0 2.375085 -0.404804 -0.355349 8 1 0 1.449911 -1.351485 1.801086 9 1 0 -0.759336 -0.157247 1.836493 10 1 0 -0.064650 1.177771 0.902461 11 1 0 1.600007 0.224298 2.559650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097201 0.000000 3 C 2.182526 1.532005 0.000000 4 C 2.833047 2.554832 1.532121 0.000000 5 H 3.199905 2.821804 2.182080 1.097172 0.000000 6 H 3.835700 3.509910 2.186801 1.096166 1.771125 7 H 2.658503 2.822265 2.182774 1.097224 1.769224 8 H 2.520096 2.161554 1.098501 2.162542 3.082022 9 H 1.769972 1.096238 2.186039 3.509447 3.822004 10 H 1.770367 1.097152 2.182698 2.813042 2.635917 11 H 3.080983 2.160975 1.098587 2.160583 2.525717 6 7 8 9 10 6 H 0.000000 7 H 1.771059 0.000000 8 H 2.506063 2.530290 0.000000 9 H 4.351100 3.832760 2.511618 0.000000 10 H 3.821414 3.168428 3.081973 1.771236 0.000000 11 H 2.504938 3.081191 1.755290 2.497004 2.535048 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4359525 8.3569063 7.4075583 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2532872860 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002003 -0.005674 0.003986 Rot= 1.000000 0.000269 -0.000211 -0.000824 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144236677 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000115428 0.000232581 -0.000153043 2 6 -0.000210866 -0.000378285 0.000136234 3 6 0.000094758 0.000335757 0.000139844 4 6 -0.000007610 -0.000194458 -0.000087304 5 1 -0.000004508 -0.000001049 0.000002530 6 1 -0.000000641 -0.000005413 -0.000002682 7 1 -0.000006175 0.000001947 0.000000534 8 1 0.000026526 0.000010670 -0.000020659 9 1 -0.000003788 0.000037067 0.000000416 10 1 -0.000007875 -0.000013364 -0.000013425 11 1 0.000004750 -0.000025453 -0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378285 RMS 0.000121551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221465 RMS 0.000055336 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 18 out of 101 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-04 DEPred=-1.57D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9793D-01 Trust test= 9.99D-01 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01462 0.04341 0.04395 0.05377 Eigenvalues --- 0.05416 0.05498 0.08178 0.11677 0.14904 Eigenvalues --- 0.15561 0.15883 0.16291 0.16515 0.17379 Eigenvalues --- 0.22146 0.29715 0.31743 0.33779 0.34012 Eigenvalues --- 0.34116 0.34198 0.34215 0.34462 0.34719 Eigenvalues --- 0.350171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.90915084D-08 EMin= 2.94759360D-03 Quartic linear search produced a step of 0.01645. Iteration 1 RMS(Cart)= 0.00045841 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07341 -0.00001 -0.00000 -0.00002 -0.00003 2.07338 R2 2.89507 0.00008 -0.00000 0.00022 0.00022 2.89529 R3 2.07159 -0.00001 0.00001 -0.00005 -0.00004 2.07155 R4 2.07332 -0.00001 -0.00000 0.00000 -0.00000 2.07332 R5 2.89529 -0.00001 0.00000 -0.00002 -0.00002 2.89527 R6 2.07587 -0.00001 -0.00000 -0.00001 -0.00001 2.07585 R7 2.07603 -0.00001 0.00000 -0.00004 -0.00004 2.07599 R8 2.07335 -0.00000 -0.00000 0.00000 0.00000 2.07336 R9 2.07145 -0.00000 0.00000 -0.00000 -0.00000 2.07145 R10 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07345 A1 1.93979 0.00000 0.00001 -0.00000 0.00001 1.93979 A2 1.87790 0.00008 0.00031 0.00004 0.00036 1.87826 A3 1.87737 -0.00009 -0.00031 -0.00004 -0.00035 1.87702 A4 1.94571 0.00006 0.00017 0.00008 0.00024 1.94595 A5 1.94008 -0.00003 -0.00018 0.00007 -0.00011 1.93997 A6 1.87992 -0.00002 0.00000 -0.00016 -0.00015 1.87976 A7 1.97187 -0.00001 0.00001 -0.00009 -0.00009 1.97178 A8 1.90957 0.00002 0.00002 -0.00002 0.00000 1.90958 A9 1.90870 0.00001 -0.00003 0.00029 0.00026 1.90896 A10 1.91078 -0.00009 -0.00033 -0.00006 -0.00038 1.91039 A11 1.90803 0.00008 0.00033 -0.00009 0.00024 1.90827 A12 1.85098 -0.00000 -0.00000 -0.00003 -0.00003 1.85095 A13 1.93905 -0.00001 -0.00002 0.00008 0.00006 1.93911 A14 1.94671 0.00000 0.00000 0.00000 0.00000 1.94671 A15 1.93997 -0.00001 0.00002 -0.00012 -0.00011 1.93986 A16 1.87981 0.00000 0.00000 0.00004 0.00005 1.87986 A17 1.87556 0.00000 -0.00000 -0.00001 -0.00001 1.87555 A18 1.87964 0.00000 -0.00000 0.00002 0.00001 1.87965 D1 1.06814 -0.00022 0.00000 0.00000 0.00000 1.06814 D2 -1.06535 -0.00011 0.00040 0.00015 0.00055 -1.06480 D3 -3.08572 -0.00012 0.00040 0.00003 0.00044 -3.08528 D4 -3.12009 -0.00008 0.00051 0.00011 0.00062 -3.11947 D5 1.02961 0.00004 0.00091 0.00026 0.00117 1.03078 D6 -0.99076 0.00003 0.00091 0.00014 0.00106 -0.98971 D7 -1.02238 -0.00008 0.00051 0.00001 0.00052 -1.02186 D8 3.12732 0.00003 0.00091 0.00016 0.00106 3.12839 D9 1.10695 0.00002 0.00091 0.00004 0.00095 1.10790 D10 1.04423 0.00004 0.00021 0.00060 0.00082 1.04505 D11 -3.14139 0.00004 0.00021 0.00071 0.00092 -3.14047 D12 -1.04343 0.00004 0.00021 0.00065 0.00087 -1.04256 D13 -3.10614 -0.00001 0.00001 0.00047 0.00049 -3.10565 D14 -1.00858 -0.00001 0.00000 0.00058 0.00059 -1.00799 D15 1.08938 -0.00001 0.00001 0.00052 0.00053 1.08992 D16 -1.08547 -0.00003 0.00002 0.00035 0.00037 -1.08510 D17 1.01209 -0.00002 0.00001 0.00046 0.00047 1.01256 D18 3.11006 -0.00002 0.00002 0.00040 0.00042 3.11047 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-7.003783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1416 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.5959 -DE/DX = 0.0001 ! ! A3 A(1,2,10) 107.5656 -DE/DX = -0.0001 ! ! A4 A(3,2,9) 111.4808 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 111.1583 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.7113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9797 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4104 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3602 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.4796 -DE/DX = -0.0001 ! ! A11 A(4,3,11) 109.3218 -DE/DX = 0.0001 ! ! A12 A(8,3,11) 106.0535 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0997 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5381 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1519 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7052 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4616 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6956 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 61.1998 -DE/DX = -0.0002 ! ! D2 D(1,2,3,8) -61.04 -DE/DX = -0.0001 ! ! D3 D(1,2,3,11) -176.7989 -DE/DX = -0.0001 ! ! D4 D(9,2,3,4) -178.7679 -DE/DX = -0.0001 ! ! D5 D(9,2,3,8) 58.9923 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -56.7666 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -58.5779 -DE/DX = -0.0001 ! ! D8 D(10,2,3,8) 179.1823 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 63.4235 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.8302 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) -179.9886 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.784 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -177.9687 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.7875 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.4171 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.1926 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.9885 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 178.1931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00616277 RMS(Int)= 0.00731817 Iteration 2 RMS(Cart)= 0.00005371 RMS(Int)= 0.00731800 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00731800 Iteration 1 RMS(Cart)= 0.00384609 RMS(Int)= 0.00456580 Iteration 2 RMS(Cart)= 0.00240020 RMS(Int)= 0.00507324 Iteration 3 RMS(Cart)= 0.00149773 RMS(Int)= 0.00580910 Iteration 4 RMS(Cart)= 0.00093454 RMS(Int)= 0.00637740 Iteration 5 RMS(Cart)= 0.00058310 RMS(Int)= 0.00676338 Iteration 6 RMS(Cart)= 0.00036382 RMS(Int)= 0.00701429 Iteration 7 RMS(Cart)= 0.00022699 RMS(Int)= 0.00717432 Iteration 8 RMS(Cart)= 0.00014163 RMS(Int)= 0.00727543 Iteration 9 RMS(Cart)= 0.00008836 RMS(Int)= 0.00733898 Iteration 10 RMS(Cart)= 0.00005513 RMS(Int)= 0.00737881 Iteration 11 RMS(Cart)= 0.00003440 RMS(Int)= 0.00740373 Iteration 12 RMS(Cart)= 0.00002146 RMS(Int)= 0.00741930 Iteration 13 RMS(Cart)= 0.00001339 RMS(Int)= 0.00742903 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00743510 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00743889 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00744125 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00744273 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00744365 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253787 -0.450239 0.186674 2 6 0 0.012551 0.105857 1.094324 3 6 0 1.409270 -0.282079 1.590400 4 6 0 2.520912 0.105836 0.610007 5 1 0 2.527083 1.187751 0.427736 6 1 0 3.509733 -0.173605 0.991742 7 1 0 2.385013 -0.390521 -0.359049 8 1 0 1.434492 -1.359820 1.801477 9 1 0 -0.749215 -0.143581 1.842124 10 1 0 -0.063195 1.180524 0.886715 11 1 0 1.609463 0.219716 2.546952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097273 0.000000 3 C 2.182770 1.532126 0.000000 4 C 2.861361 2.554689 1.532121 0.000000 5 H 3.236412 2.817394 2.182131 1.097179 0.000000 6 H 3.858594 3.509830 2.186802 1.096164 1.771156 7 H 2.695301 2.826174 2.182701 1.097228 1.769225 8 H 2.507033 2.161062 1.098506 2.179004 3.093710 9 H 1.754994 1.096226 2.177522 3.503434 3.808814 10 H 1.784873 1.097155 2.191469 2.812318 2.630638 11 H 3.080820 2.161762 1.098575 2.143703 2.504036 6 7 8 9 10 6 H 0.000000 7 H 1.771069 0.000000 8 H 2.523768 2.551648 0.000000 9 H 4.343120 3.837907 2.499892 0.000000 10 H 3.822370 3.164464 3.087589 1.771069 0.000000 11 H 2.486846 3.068991 1.755357 2.488398 2.545059 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4457886 8.3476774 7.4059361 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2411953449 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004180 0.007552 -0.007538 Rot= 0.999999 -0.001512 0.000695 0.000334 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144006972 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001206071 0.002251369 -0.001694441 2 6 -0.002041652 -0.003840692 0.002563947 3 6 0.000869658 0.004547409 0.000975124 4 6 -0.000010085 -0.002724431 -0.001341103 5 1 -0.000314172 -0.000148684 0.000294706 6 1 0.000054872 -0.000033228 -0.000049895 7 1 0.000299396 0.000118721 -0.000285849 8 1 0.001164871 0.000207051 -0.001255194 9 1 -0.000360942 0.001052923 0.000854091 10 1 0.000514727 -0.000806039 -0.001042180 11 1 -0.001382744 -0.000624398 0.000980794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547409 RMS 0.001528544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560292 RMS 0.000785840 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01462 0.04314 0.04423 0.05377 Eigenvalues --- 0.05418 0.05499 0.08176 0.11674 0.14918 Eigenvalues --- 0.15559 0.15884 0.16302 0.16487 0.17400 Eigenvalues --- 0.22096 0.29718 0.31731 0.33779 0.34012 Eigenvalues --- 0.34116 0.34198 0.34215 0.34463 0.34716 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.08599736D-04 EMin= 2.94727330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01590285 RMS(Int)= 0.00024510 Iteration 2 RMS(Cart)= 0.00024149 RMS(Int)= 0.00005507 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005507 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07355 -0.00003 0.00000 -0.00025 -0.00025 2.07330 R2 2.89530 0.00006 0.00000 0.00017 0.00017 2.89547 R3 2.07157 0.00059 0.00000 0.00028 0.00028 2.07185 R4 2.07332 -0.00063 0.00000 -0.00025 -0.00025 2.07308 R5 2.89529 0.00020 0.00000 0.00008 0.00008 2.89537 R6 2.07588 -0.00042 0.00000 -0.00022 -0.00022 2.07566 R7 2.07601 0.00032 0.00000 0.00014 0.00014 2.07614 R8 2.07337 -0.00020 0.00000 -0.00015 -0.00015 2.07322 R9 2.07145 0.00004 0.00000 0.00002 0.00002 2.07147 R10 2.07346 0.00016 0.00000 0.00011 0.00011 2.07357 A1 1.93990 0.00004 0.00000 0.00090 0.00076 1.94066 A2 1.85489 0.00111 0.00000 0.01918 0.01904 1.87393 A3 1.89983 -0.00107 0.00000 -0.01856 -0.01870 1.88113 A4 1.93371 0.00081 0.00000 0.01026 0.01020 1.94391 A5 1.95219 -0.00082 0.00000 -0.01074 -0.01079 1.94140 A6 1.87967 0.00000 0.00000 0.00000 0.00004 1.87971 A7 1.97158 0.00041 0.00000 0.00072 0.00064 1.97222 A8 1.90875 0.00072 0.00000 0.00169 0.00160 1.91035 A9 1.90964 -0.00104 0.00000 -0.00171 -0.00181 1.90783 A10 1.93339 -0.00194 0.00000 -0.01998 -0.01995 1.91344 A11 1.88525 0.00177 0.00000 0.01983 0.01985 1.90511 A12 1.85109 0.00006 0.00000 -0.00026 -0.00015 1.85094 A13 1.93912 -0.00073 0.00000 -0.00109 -0.00109 1.93803 A14 1.94671 0.00008 0.00000 0.00003 0.00003 1.94674 A15 1.93986 0.00069 0.00000 0.00110 0.00110 1.94096 A16 1.87985 0.00022 0.00000 0.00025 0.00025 1.88010 A17 1.87555 0.00001 0.00000 0.00000 0.00000 1.87555 A18 1.87966 -0.00027 0.00000 -0.00029 -0.00029 1.87936 D1 1.13097 -0.00256 0.00000 0.00000 0.00000 1.13097 D2 -1.03088 -0.00088 0.00000 0.02413 0.02414 -1.00674 D3 -3.05145 -0.00077 0.00000 0.02445 0.02444 -3.02701 D4 -3.09399 -0.00064 0.00000 0.03103 0.03108 -3.06291 D5 1.02735 0.00105 0.00000 0.05516 0.05522 1.08256 D6 -0.99323 0.00116 0.00000 0.05548 0.05552 -0.93771 D7 -0.99656 -0.00063 0.00000 0.03084 0.03079 -0.96577 D8 3.12477 0.00106 0.00000 0.05496 0.05493 -3.10348 D9 1.10420 0.00116 0.00000 0.05529 0.05523 1.15943 D10 1.03464 0.00019 0.00000 0.01289 0.01289 1.04753 D11 3.13229 0.00003 0.00000 0.01248 0.01249 -3.13841 D12 -1.05298 0.00021 0.00000 0.01288 0.01288 -1.04010 D13 -3.10031 -0.00002 0.00000 0.00059 0.00064 -3.09967 D14 -1.00266 -0.00018 0.00000 0.00018 0.00024 -1.00242 D15 1.09526 -0.00000 0.00000 0.00058 0.00064 1.09589 D16 -1.08000 0.00002 0.00000 0.00086 0.00080 -1.07920 D17 1.01765 -0.00014 0.00000 0.00046 0.00039 1.01804 D18 3.11556 0.00004 0.00000 0.00085 0.00079 3.11635 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.050443 0.001800 NO RMS Displacement 0.015918 0.001200 NO Predicted change in Energy=-1.569950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255058 -0.460970 0.193266 2 6 0 0.010637 0.099541 1.098227 3 6 0 1.409904 -0.279935 1.593941 4 6 0 2.519090 0.108845 0.611045 5 1 0 2.527828 1.191732 0.435222 6 1 0 3.508413 -0.176079 0.987418 7 1 0 2.378307 -0.381338 -0.360519 8 1 0 1.449306 -1.360652 1.786193 9 1 0 -0.753542 -0.117548 1.853832 10 1 0 -0.050104 1.168667 0.860021 11 1 0 1.597542 0.207577 2.560455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097142 0.000000 3 C 2.183292 1.532215 0.000000 4 C 2.862714 2.555341 1.532165 0.000000 5 H 3.245677 2.822889 2.181327 1.097102 0.000000 6 H 3.856884 3.510367 2.186869 1.096174 1.771263 7 H 2.692142 2.822241 2.183575 1.097285 1.769211 8 H 2.500340 2.162227 1.098390 2.164448 3.082692 9 H 1.767457 1.096375 2.185043 3.507977 3.807106 10 H 1.772650 1.097025 2.183738 2.790336 2.612799 11 H 3.079394 2.160567 1.098647 2.158518 2.520041 6 7 8 9 10 6 H 0.000000 7 H 1.770933 0.000000 8 H 2.506227 2.535837 0.000000 9 H 4.349524 3.844661 2.530301 0.000000 10 H 3.806260 3.128804 3.082771 1.771112 0.000000 11 H 2.504608 3.080341 1.755220 2.476413 2.555368 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4446135 8.3521970 7.4051222 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2461163309 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002083 -0.005464 0.004185 Rot= 1.000000 0.000266 -0.000225 -0.000799 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144164090 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000389676 0.000710254 -0.000545671 2 6 -0.000575441 -0.001148166 0.000552354 3 6 0.000223910 0.001065843 0.000342330 4 6 -0.000047155 -0.000629449 -0.000308415 5 1 -0.000003864 -0.000000770 0.000001578 6 1 -0.000000121 -0.000004292 -0.000002543 7 1 -0.000006695 0.000001602 0.000001824 8 1 0.000025622 0.000010383 -0.000024111 9 1 -0.000002046 0.000038856 0.000001307 10 1 -0.000006197 -0.000015842 -0.000017423 11 1 0.000002309 -0.000028417 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148166 RMS 0.000377786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712370 RMS 0.000171929 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 19 out of 101 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-04 DEPred=-1.57D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.3673D+00 3.9706D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01459 0.04338 0.04397 0.05379 Eigenvalues --- 0.05418 0.05497 0.08181 0.11676 0.14907 Eigenvalues --- 0.15561 0.15885 0.16294 0.16512 0.17383 Eigenvalues --- 0.22145 0.29721 0.31737 0.33778 0.34012 Eigenvalues --- 0.34115 0.34198 0.34215 0.34457 0.34724 Eigenvalues --- 0.350181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.82893269D-08 EMin= 2.94739830D-03 Quartic linear search produced a step of 0.01917. Iteration 1 RMS(Cart)= 0.00046929 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 -0.00001 -0.00000 -0.00002 -0.00003 2.07327 R2 2.89547 0.00008 0.00000 0.00022 0.00023 2.89569 R3 2.07185 -0.00001 0.00001 -0.00006 -0.00005 2.07180 R4 2.07308 -0.00001 -0.00000 0.00000 0.00000 2.07308 R5 2.89537 -0.00001 0.00000 -0.00002 -0.00002 2.89535 R6 2.07566 -0.00001 -0.00000 -0.00001 -0.00001 2.07564 R7 2.07614 -0.00001 0.00000 -0.00004 -0.00004 2.07610 R8 2.07322 -0.00000 -0.00000 0.00001 0.00000 2.07323 R9 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 R10 2.07357 -0.00000 0.00000 -0.00001 -0.00001 2.07356 A1 1.94066 -0.00001 0.00001 -0.00005 -0.00004 1.94062 A2 1.87393 0.00026 0.00036 0.00006 0.00043 1.87435 A3 1.88113 -0.00027 -0.00036 -0.00005 -0.00041 1.88072 A4 1.94391 0.00016 0.00020 0.00008 0.00027 1.94418 A5 1.94140 -0.00013 -0.00021 0.00008 -0.00013 1.94128 A6 1.87971 -0.00002 0.00000 -0.00013 -0.00013 1.87959 A7 1.97222 -0.00001 0.00001 -0.00009 -0.00007 1.97215 A8 1.91035 0.00002 0.00003 -0.00005 -0.00002 1.91033 A9 1.90783 0.00000 -0.00003 0.00031 0.00027 1.90810 A10 1.91344 -0.00027 -0.00038 -0.00005 -0.00043 1.91301 A11 1.90511 0.00026 0.00038 -0.00009 0.00029 1.90540 A12 1.85094 -0.00000 -0.00000 -0.00003 -0.00003 1.85091 A13 1.93803 -0.00000 -0.00002 0.00010 0.00008 1.93811 A14 1.94674 0.00000 0.00000 0.00000 0.00000 1.94674 A15 1.94096 -0.00001 0.00002 -0.00015 -0.00013 1.94084 A16 1.88010 0.00000 0.00000 0.00004 0.00004 1.88014 A17 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87554 A18 1.87936 0.00000 -0.00001 0.00002 0.00002 1.87938 D1 1.13097 -0.00071 0.00000 0.00000 0.00000 1.13097 D2 -1.00674 -0.00037 0.00046 0.00016 0.00063 -1.00612 D3 -3.02701 -0.00038 0.00047 0.00005 0.00052 -3.02649 D4 -3.06291 -0.00028 0.00060 0.00010 0.00069 -3.06222 D5 1.08256 0.00007 0.00106 0.00026 0.00132 1.08388 D6 -0.93771 0.00006 0.00106 0.00015 0.00121 -0.93649 D7 -0.96577 -0.00028 0.00059 0.00004 0.00063 -0.96514 D8 -3.10348 0.00006 0.00105 0.00020 0.00126 -3.10223 D9 1.15943 0.00005 0.00106 0.00009 0.00115 1.16058 D10 1.04753 0.00012 0.00025 0.00049 0.00074 1.04827 D11 -3.13841 0.00012 0.00024 0.00061 0.00085 -3.13756 D12 -1.04010 0.00012 0.00025 0.00054 0.00079 -1.03931 D13 -3.09967 -0.00006 0.00001 0.00033 0.00034 -3.09932 D14 -1.00242 -0.00005 0.00000 0.00045 0.00045 -1.00197 D15 1.09589 -0.00005 0.00001 0.00038 0.00039 1.09628 D16 -1.07920 -0.00007 0.00002 0.00022 0.00023 -1.07897 D17 1.01804 -0.00006 0.00001 0.00033 0.00034 1.01838 D18 3.11635 -0.00006 0.00002 0.00027 0.00028 3.11663 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-8.148318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5322 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(2,10) 1.097 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1916 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.3682 -DE/DX = 0.0003 ! ! A3 A(1,2,10) 107.7809 -DE/DX = -0.0003 ! ! A4 A(3,2,9) 111.3779 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 111.2343 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.6996 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9999 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.455 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3107 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.632 -DE/DX = -0.0003 ! ! A11 A(4,3,11) 109.1545 -DE/DX = 0.0003 ! ! A12 A(8,3,11) 106.051 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0408 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5399 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.209 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7219 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4611 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6795 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.7997 -DE/DX = -0.0007 ! ! D2 D(1,2,3,8) -57.6821 -DE/DX = -0.0004 ! ! D3 D(1,2,3,11) -173.4351 -DE/DX = -0.0004 ! ! D4 D(9,2,3,4) -175.4919 -DE/DX = -0.0003 ! ! D5 D(9,2,3,8) 62.0263 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -53.7267 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -55.3347 -DE/DX = -0.0003 ! ! D8 D(10,2,3,8) -177.8166 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 66.4304 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.0192 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.8174 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.5931 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.5978 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -57.4344 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 62.7899 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.8338 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.3296 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.5539 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00618059 RMS(Int)= 0.00731792 Iteration 2 RMS(Cart)= 0.00005355 RMS(Int)= 0.00731775 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00731775 Iteration 1 RMS(Cart)= 0.00385654 RMS(Int)= 0.00456508 Iteration 2 RMS(Cart)= 0.00240637 RMS(Int)= 0.00507247 Iteration 3 RMS(Cart)= 0.00150137 RMS(Int)= 0.00580816 Iteration 4 RMS(Cart)= 0.00093668 RMS(Int)= 0.00637625 Iteration 5 RMS(Cart)= 0.00058436 RMS(Int)= 0.00676204 Iteration 6 RMS(Cart)= 0.00036456 RMS(Int)= 0.00701279 Iteration 7 RMS(Cart)= 0.00022743 RMS(Int)= 0.00717270 Iteration 8 RMS(Cart)= 0.00014188 RMS(Int)= 0.00727372 Iteration 9 RMS(Cart)= 0.00008851 RMS(Int)= 0.00733721 Iteration 10 RMS(Cart)= 0.00005522 RMS(Int)= 0.00737699 Iteration 11 RMS(Cart)= 0.00003445 RMS(Int)= 0.00740187 Iteration 12 RMS(Cart)= 0.00002149 RMS(Int)= 0.00741743 Iteration 13 RMS(Cart)= 0.00001341 RMS(Int)= 0.00742714 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.00743320 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00743698 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743934 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00744082 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00744173 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278039 -0.485357 0.212848 2 6 0 0.012362 0.103810 1.091727 3 6 0 1.408561 -0.289425 1.585754 4 6 0 2.522417 0.112929 0.613660 5 1 0 2.529226 1.197661 0.449464 6 1 0 3.510294 -0.173408 0.992745 7 1 0 2.388584 -0.367199 -0.363891 8 1 0 1.434034 -1.369051 1.786328 9 1 0 -0.742781 -0.103990 1.858920 10 1 0 -0.049087 1.170729 0.843977 11 1 0 1.606751 0.203140 2.547571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097214 0.000000 3 C 2.183547 1.532341 0.000000 4 C 2.891565 2.555192 1.532165 0.000000 5 H 3.281657 2.818443 2.181392 1.097110 0.000000 6 H 3.880337 3.510296 2.186870 1.096173 1.771293 7 H 2.730836 2.826147 2.183485 1.097287 1.769213 8 H 2.487559 2.161699 1.098395 2.180824 3.094295 9 H 1.752421 1.096360 2.176529 3.501320 3.793006 10 H 1.786998 1.097028 2.192491 2.790093 2.608460 11 H 3.078537 2.161347 1.098631 2.141633 2.498417 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 2.523924 2.557013 0.000000 9 H 4.340936 3.849106 2.518764 0.000000 10 H 3.807628 3.125125 3.088390 1.770940 0.000000 11 H 2.486513 3.068087 1.755307 2.467563 2.565201 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4570338 8.3430794 7.4030953 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2343057895 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004327 0.007288 -0.007874 Rot= 0.999999 -0.001510 0.000723 0.000308 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143853610 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001478238 0.002623094 -0.002198951 2 6 -0.002457114 -0.004451929 0.003116840 3 6 0.001015869 0.005203930 0.001186811 4 6 -0.000020771 -0.003136996 -0.001603372 5 1 -0.000312807 -0.000152518 0.000291722 6 1 0.000057585 -0.000027742 -0.000050125 7 1 0.000301551 0.000122534 -0.000279178 8 1 0.001174694 0.000220654 -0.001243210 9 1 -0.000337029 0.001099483 0.000819658 10 1 0.000480941 -0.000853349 -0.001013499 11 1 -0.001381157 -0.000647161 0.000973303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203930 RMS 0.001758373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041952 RMS 0.000880521 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01459 0.04306 0.04428 0.05379 Eigenvalues --- 0.05420 0.05498 0.08180 0.11673 0.14921 Eigenvalues --- 0.15558 0.15886 0.16304 0.16484 0.17403 Eigenvalues --- 0.22095 0.29724 0.31724 0.33778 0.34012 Eigenvalues --- 0.34115 0.34198 0.34215 0.34458 0.34721 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.09761217D-04 EMin= 2.94706185D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01593510 RMS(Int)= 0.00024657 Iteration 2 RMS(Cart)= 0.00024204 RMS(Int)= 0.00005539 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005539 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07343 -0.00004 0.00000 -0.00029 -0.00029 2.07315 R2 2.89570 0.00012 0.00000 0.00060 0.00060 2.89630 R3 2.07182 0.00060 0.00000 0.00025 0.00025 2.07207 R4 2.07308 -0.00063 0.00000 -0.00027 -0.00027 2.07281 R5 2.89537 0.00022 0.00000 0.00012 0.00012 2.89549 R6 2.07567 -0.00042 0.00000 -0.00025 -0.00025 2.07542 R7 2.07611 0.00031 0.00000 0.00010 0.00010 2.07621 R8 2.07324 -0.00020 0.00000 -0.00014 -0.00014 2.07309 R9 2.07147 0.00004 0.00000 0.00002 0.00002 2.07149 R10 2.07357 0.00016 0.00000 0.00010 0.00010 2.07367 A1 1.94078 0.00006 0.00000 0.00106 0.00091 1.94170 A2 1.85089 0.00129 0.00000 0.01918 0.01904 1.86993 A3 1.90340 -0.00125 0.00000 -0.01866 -0.01879 1.88461 A4 1.93193 0.00091 0.00000 0.01041 0.01036 1.94229 A5 1.95350 -0.00091 0.00000 -0.01064 -0.01069 1.94280 A6 1.87946 -0.00000 0.00000 -0.00016 -0.00012 1.87934 A7 1.97192 0.00045 0.00000 0.00085 0.00076 1.97268 A8 1.90948 0.00073 0.00000 0.00186 0.00177 1.91124 A9 1.90876 -0.00105 0.00000 -0.00155 -0.00165 1.90711 A10 1.93597 -0.00213 0.00000 -0.02015 -0.02012 1.91585 A11 1.88238 0.00194 0.00000 0.01975 0.01977 1.90215 A12 1.85108 0.00005 0.00000 -0.00041 -0.00030 1.85078 A13 1.93811 -0.00073 0.00000 -0.00108 -0.00108 1.93703 A14 1.94674 0.00009 0.00000 0.00003 0.00003 1.94677 A15 1.94084 0.00068 0.00000 0.00108 0.00108 1.94192 A16 1.88014 0.00022 0.00000 0.00024 0.00024 1.88038 A17 1.87554 0.00001 0.00000 0.00001 0.00001 1.87555 A18 1.87938 -0.00027 0.00000 -0.00028 -0.00028 1.87910 D1 1.19380 -0.00304 0.00000 0.00000 -0.00000 1.19380 D2 -0.97218 -0.00114 0.00000 0.02418 0.02419 -0.94800 D3 -2.99266 -0.00102 0.00000 0.02450 0.02449 -2.96817 D4 -3.03671 -0.00083 0.00000 0.03113 0.03118 -3.00553 D5 1.08049 0.00107 0.00000 0.05531 0.05537 1.13586 D6 -0.93999 0.00119 0.00000 0.05563 0.05567 -0.88431 D7 -0.93989 -0.00082 0.00000 0.03093 0.03088 -0.90901 D8 -3.10588 0.00108 0.00000 0.05510 0.05507 -3.05081 D9 1.15683 0.00120 0.00000 0.05543 0.05537 1.21221 D10 1.03786 0.00027 0.00000 0.01263 0.01264 1.05049 D11 3.13521 0.00011 0.00000 0.01222 0.01223 -3.13575 D12 -1.04973 0.00029 0.00000 0.01262 0.01263 -1.03710 D13 -3.09395 -0.00006 0.00000 0.00042 0.00048 -3.09347 D14 -0.99659 -0.00022 0.00000 0.00001 0.00007 -0.99653 D15 1.10165 -0.00004 0.00000 0.00041 0.00047 1.10212 D16 -1.07391 -0.00003 0.00000 0.00045 0.00039 -1.07352 D17 1.02344 -0.00019 0.00000 0.00004 -0.00002 1.02342 D18 3.12169 -0.00001 0.00000 0.00044 0.00038 3.12207 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.050679 0.001800 NO RMS Displacement 0.015950 0.001200 NO Predicted change in Energy=-1.575911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.279638 -0.495547 0.219828 2 6 0 0.010254 0.097757 1.095897 3 6 0 1.409263 -0.287305 1.589395 4 6 0 2.520650 0.115910 0.614734 5 1 0 2.530036 1.201498 0.456955 6 1 0 3.509046 -0.175818 0.988353 7 1 0 2.381885 -0.358047 -0.365197 8 1 0 1.449043 -1.369725 1.770965 9 1 0 -0.746845 -0.077171 1.869524 10 1 0 -0.036622 1.157711 0.817582 11 1 0 1.595250 0.190577 2.561064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097062 0.000000 3 C 2.184368 1.532657 0.000000 4 C 2.893345 2.556156 1.532230 0.000000 5 H 3.290966 2.824144 2.180616 1.097034 0.000000 6 H 3.879044 3.511119 2.186955 1.096186 1.771397 7 H 2.728528 2.822620 2.184360 1.097341 1.769199 8 H 2.481643 2.163177 1.098264 2.166178 3.083238 9 H 1.764884 1.096493 2.184360 3.505468 3.790553 10 H 1.774719 1.096886 2.185028 2.768779 2.592238 11 H 3.076907 2.160449 1.098682 2.156418 2.514570 6 7 8 9 10 6 H 0.000000 7 H 1.770818 0.000000 8 H 2.506294 2.541038 0.000000 9 H 4.347275 3.855103 2.549967 0.000000 10 H 3.791995 3.089606 3.082868 1.770857 0.000000 11 H 2.504053 3.079413 1.755042 2.456690 2.576448 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4542589 8.3457599 7.4010954 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2348425115 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002174 -0.005242 0.004411 Rot= 1.000000 0.000259 -0.000241 -0.000775 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144011740 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000661025 0.001125546 -0.000972555 2 6 -0.000935174 -0.001833232 0.001009932 3 6 0.000347875 0.001751519 0.000540587 4 6 -0.000083619 -0.001042316 -0.000533674 5 1 -0.000003296 -0.000000124 0.000001000 6 1 0.000000339 -0.000003235 -0.000002358 7 1 -0.000007167 0.000001350 0.000003027 8 1 0.000024056 0.000009638 -0.000027826 9 1 -0.000000138 0.000041159 0.000003099 10 1 -0.000003244 -0.000018600 -0.000021893 11 1 -0.000000657 -0.000031705 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833232 RMS 0.000622052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185127 RMS 0.000285282 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 20 out of 101 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= -1.58D-04 DEPred=-1.58D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9785D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01451 0.04333 0.04399 0.05380 Eigenvalues --- 0.05419 0.05496 0.08185 0.11679 0.14910 Eigenvalues --- 0.15562 0.15887 0.16298 0.16509 0.17387 Eigenvalues --- 0.22145 0.29726 0.31728 0.33777 0.34012 Eigenvalues --- 0.34115 0.34198 0.34216 0.34452 0.34729 Eigenvalues --- 0.350181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.01377697D-08 EMin= 2.94738768D-03 Quartic linear search produced a step of 0.02242. Iteration 1 RMS(Cart)= 0.00050216 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07315 -0.00001 -0.00001 -0.00002 -0.00003 2.07312 R2 2.89630 0.00008 0.00001 0.00022 0.00023 2.89653 R3 2.07207 -0.00000 0.00001 -0.00006 -0.00005 2.07202 R4 2.07281 -0.00001 -0.00001 0.00001 0.00000 2.07282 R5 2.89549 -0.00000 0.00000 -0.00002 -0.00002 2.89547 R6 2.07542 -0.00001 -0.00001 -0.00000 -0.00001 2.07541 R7 2.07621 -0.00001 0.00000 -0.00005 -0.00005 2.07616 R8 2.07309 -0.00000 -0.00000 0.00001 0.00001 2.07310 R9 2.07149 0.00000 0.00000 -0.00000 -0.00000 2.07149 R10 2.07367 -0.00000 0.00000 -0.00002 -0.00001 2.07366 A1 1.94170 -0.00001 0.00002 -0.00010 -0.00008 1.94162 A2 1.86993 0.00044 0.00043 0.00009 0.00051 1.87044 A3 1.88461 -0.00044 -0.00042 -0.00006 -0.00048 1.88413 A4 1.94229 0.00025 0.00023 0.00008 0.00031 1.94259 A5 1.94280 -0.00022 -0.00024 0.00008 -0.00016 1.94264 A6 1.87934 -0.00002 -0.00000 -0.00010 -0.00010 1.87925 A7 1.97268 -0.00001 0.00002 -0.00008 -0.00007 1.97262 A8 1.91124 0.00003 0.00004 -0.00010 -0.00006 1.91118 A9 1.90711 -0.00000 -0.00004 0.00033 0.00029 1.90740 A10 1.91585 -0.00045 -0.00045 -0.00003 -0.00048 1.91537 A11 1.90215 0.00044 0.00044 -0.00009 0.00035 1.90250 A12 1.85078 -0.00000 -0.00001 -0.00003 -0.00003 1.85075 A13 1.93703 -0.00000 -0.00002 0.00012 0.00009 1.93713 A14 1.94677 0.00000 0.00000 0.00000 0.00001 1.94677 A15 1.94192 -0.00001 0.00002 -0.00017 -0.00015 1.94177 A16 1.88038 0.00000 0.00001 0.00003 0.00004 1.88041 A17 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87554 A18 1.87910 0.00000 -0.00001 0.00003 0.00003 1.87913 D1 1.19380 -0.00119 -0.00000 0.00000 0.00000 1.19380 D2 -0.94800 -0.00063 0.00054 0.00017 0.00071 -0.94728 D3 -2.96817 -0.00063 0.00055 0.00007 0.00062 -2.96755 D4 -3.00553 -0.00047 0.00070 0.00010 0.00080 -3.00473 D5 1.13586 0.00009 0.00124 0.00027 0.00151 1.13737 D6 -0.88431 0.00008 0.00125 0.00017 0.00142 -0.88290 D7 -0.90901 -0.00047 0.00069 0.00008 0.00078 -0.90824 D8 -3.05081 0.00009 0.00123 0.00025 0.00149 -3.04932 D9 1.21221 0.00008 0.00124 0.00015 0.00139 1.21360 D10 1.05049 0.00020 0.00028 0.00040 0.00069 1.05118 D11 -3.13575 0.00020 0.00027 0.00053 0.00080 -3.13495 D12 -1.03710 0.00020 0.00028 0.00045 0.00074 -1.03637 D13 -3.09347 -0.00010 0.00001 0.00020 0.00021 -3.09326 D14 -0.99653 -0.00009 0.00000 0.00032 0.00032 -0.99620 D15 1.10212 -0.00009 0.00001 0.00025 0.00026 1.10238 D16 -1.07352 -0.00010 0.00001 0.00010 0.00011 -1.07341 D17 1.02342 -0.00010 -0.00000 0.00022 0.00022 1.02364 D18 3.12207 -0.00010 0.00001 0.00015 0.00016 3.12223 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-9.914474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0965 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2511 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.1389 -DE/DX = 0.0004 ! ! A3 A(1,2,10) 107.9803 -DE/DX = -0.0004 ! ! A4 A(3,2,9) 111.2849 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 111.3145 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.6785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0265 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5062 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2692 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.7704 -DE/DX = -0.0004 ! ! A11 A(4,3,11) 108.985 -DE/DX = 0.0004 ! ! A12 A(8,3,11) 106.0419 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9837 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5415 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2637 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7377 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4609 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6645 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.3997 -DE/DX = -0.0012 ! ! D2 D(1,2,3,8) -54.3162 -DE/DX = -0.0006 ! ! D3 D(1,2,3,11) -170.0636 -DE/DX = -0.0006 ! ! D4 D(9,2,3,4) -172.2043 -DE/DX = -0.0005 ! ! D5 D(9,2,3,8) 65.0799 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -50.6675 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -52.0825 -DE/DX = -0.0005 ! ! D8 D(10,2,3,8) -174.7984 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 69.4542 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.1887 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.6654 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.4217 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -177.2425 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -57.0967 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.1471 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.5082 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.6377 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.8814 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00619806 RMS(Int)= 0.00731749 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00731731 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00731731 Iteration 1 RMS(Cart)= 0.00386657 RMS(Int)= 0.00456403 Iteration 2 RMS(Cart)= 0.00241215 RMS(Int)= 0.00507135 Iteration 3 RMS(Cart)= 0.00150469 RMS(Int)= 0.00580679 Iteration 4 RMS(Cart)= 0.00093858 RMS(Int)= 0.00637458 Iteration 5 RMS(Cart)= 0.00058544 RMS(Int)= 0.00676009 Iteration 6 RMS(Cart)= 0.00036517 RMS(Int)= 0.00701062 Iteration 7 RMS(Cart)= 0.00022777 RMS(Int)= 0.00717036 Iteration 8 RMS(Cart)= 0.00014207 RMS(Int)= 0.00727125 Iteration 9 RMS(Cart)= 0.00008861 RMS(Int)= 0.00733464 Iteration 10 RMS(Cart)= 0.00005527 RMS(Int)= 0.00737436 Iteration 11 RMS(Cart)= 0.00003447 RMS(Int)= 0.00739920 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00741472 Iteration 13 RMS(Cart)= 0.00001341 RMS(Int)= 0.00742441 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.00743046 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00743424 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743659 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00743806 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00743897 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302955 -0.518659 0.240714 2 6 0 0.011985 0.101696 1.089053 3 6 0 1.407937 -0.296778 1.580957 4 6 0 2.524027 0.119959 0.617424 5 1 0 2.531227 1.207178 0.471112 6 1 0 3.510987 -0.172925 0.993920 7 1 0 2.392475 -0.344047 -0.368248 8 1 0 1.433936 -1.378194 1.770853 9 1 0 -0.735449 -0.063732 1.874061 10 1 0 -0.036054 1.159064 0.801242 11 1 0 1.604206 0.186280 2.548012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097135 0.000000 3 C 2.184636 1.532786 0.000000 4 C 2.922597 2.555998 1.532228 0.000000 5 H 3.326287 2.819667 2.180693 1.097044 0.000000 6 H 3.902949 3.511052 2.186955 1.096185 1.771425 7 H 2.768876 2.826509 2.184251 1.097341 1.769202 8 H 2.469193 2.162607 1.098270 2.182466 3.094757 9 H 1.749809 1.096477 2.175850 3.498152 3.775533 10 H 1.788905 1.096891 2.193750 2.769033 2.588867 11 H 3.075358 2.161223 1.098664 2.139541 2.493012 6 7 8 9 10 6 H 0.000000 7 H 1.770835 0.000000 8 H 2.523973 2.562033 0.000000 9 H 4.338064 3.858814 2.538640 0.000000 10 H 3.793788 3.086228 3.088478 1.770685 0.000000 11 H 2.485969 3.067114 1.755149 2.447591 2.586110 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4692759 8.3368591 7.3986655 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2234135350 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004461 0.007006 -0.008195 Rot= 0.999999 -0.001506 0.000750 0.000280 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143624022 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001741446 0.002923939 -0.002728600 2 6 -0.002858363 -0.004966291 0.003705057 3 6 0.001153108 0.005805447 0.001393552 4 6 -0.000030410 -0.003522460 -0.001866267 5 1 -0.000311127 -0.000155645 0.000288121 6 1 0.000059595 -0.000021905 -0.000049676 7 1 0.000303294 0.000126218 -0.000272408 8 1 0.001186331 0.000233372 -0.001232609 9 1 -0.000312057 0.001146993 0.000782764 10 1 0.000448434 -0.000898841 -0.000985840 11 1 -0.001380253 -0.000670827 0.000965906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805447 RMS 0.001978092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501525 RMS 0.000975342 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01451 0.04297 0.04433 0.05380 Eigenvalues --- 0.05422 0.05497 0.08184 0.11675 0.14924 Eigenvalues --- 0.15559 0.15888 0.16308 0.16481 0.17406 Eigenvalues --- 0.22093 0.29729 0.31715 0.33777 0.34012 Eigenvalues --- 0.34115 0.34198 0.34216 0.34453 0.34726 Eigenvalues --- 0.350211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12986298D-04 EMin= 2.94704107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01604811 RMS(Int)= 0.00025075 Iteration 2 RMS(Cart)= 0.00024514 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005631 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07328 -0.00004 0.00000 -0.00033 -0.00033 2.07296 R2 2.89655 0.00018 0.00000 0.00101 0.00101 2.89756 R3 2.07204 0.00060 0.00000 0.00021 0.00021 2.07225 R4 2.07282 -0.00063 0.00000 -0.00028 -0.00028 2.07254 R5 2.89549 0.00024 0.00000 0.00015 0.00015 2.89564 R6 2.07543 -0.00041 0.00000 -0.00027 -0.00027 2.07516 R7 2.07617 0.00031 0.00000 0.00005 0.00005 2.07623 R8 2.07311 -0.00019 0.00000 -0.00014 -0.00014 2.07298 R9 2.07149 0.00004 0.00000 0.00003 0.00003 2.07152 R10 2.07367 0.00015 0.00000 0.00009 0.00009 2.07376 A1 1.94183 0.00008 0.00000 0.00120 0.00105 1.94288 A2 1.84689 0.00146 0.00000 0.01929 0.01914 1.86603 A3 1.90668 -0.00142 0.00000 -0.01886 -0.01899 1.88769 A4 1.93033 0.00100 0.00000 0.01064 0.01058 1.94090 A5 1.95486 -0.00100 0.00000 -0.01061 -0.01066 1.94420 A6 1.87909 -0.00001 0.00000 -0.00030 -0.00026 1.87883 A7 1.97237 0.00048 0.00000 0.00094 0.00086 1.97323 A8 1.91031 0.00073 0.00000 0.00202 0.00193 1.91223 A9 1.90802 -0.00106 0.00000 -0.00136 -0.00146 1.90656 A10 1.93831 -0.00231 0.00000 -0.02039 -0.02036 1.91795 A11 1.87948 0.00210 0.00000 0.01974 0.01976 1.89924 A12 1.85096 0.00005 0.00000 -0.00056 -0.00045 1.85051 A13 1.93713 -0.00073 0.00000 -0.00104 -0.00104 1.93609 A14 1.94677 0.00009 0.00000 0.00002 0.00002 1.94679 A15 1.94177 0.00068 0.00000 0.00103 0.00103 1.94280 A16 1.88041 0.00021 0.00000 0.00022 0.00022 1.88063 A17 1.87554 0.00001 0.00000 0.00001 0.00001 1.87555 A18 1.87913 -0.00027 0.00000 -0.00025 -0.00025 1.87887 D1 1.25663 -0.00350 0.00000 0.00000 0.00000 1.25663 D2 -0.91334 -0.00139 0.00000 0.02435 0.02436 -0.88897 D3 -2.93371 -0.00127 0.00000 0.02465 0.02464 -2.90907 D4 -2.97921 -0.00101 0.00000 0.03141 0.03146 -2.94774 D5 1.13401 0.00110 0.00000 0.05576 0.05583 1.18984 D6 -0.88637 0.00122 0.00000 0.05607 0.05611 -0.83026 D7 -0.88304 -0.00100 0.00000 0.03122 0.03118 -0.85187 D8 -3.05301 0.00110 0.00000 0.05557 0.05554 -2.99747 D9 1.20980 0.00123 0.00000 0.05587 0.05582 1.26562 D10 1.04076 0.00035 0.00000 0.01234 0.01234 1.05310 D11 3.13781 0.00018 0.00000 0.01193 0.01193 -3.13345 D12 -1.04679 0.00037 0.00000 0.01233 0.01233 -1.03446 D13 -3.08784 -0.00010 0.00000 0.00012 0.00018 -3.08766 D14 -0.99079 -0.00026 0.00000 -0.00029 -0.00022 -0.99102 D15 1.10779 -0.00007 0.00000 0.00011 0.00018 1.10797 D16 -1.06838 -0.00007 0.00000 -0.00007 -0.00014 -1.06852 D17 1.02867 -0.00023 0.00000 -0.00048 -0.00054 1.02813 D18 3.12725 -0.00005 0.00000 -0.00008 -0.00014 3.12711 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.052365 0.001800 NO RMS Displacement 0.016063 0.001200 NO Predicted change in Energy=-1.592543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304841 -0.528317 0.248093 2 6 0 0.009695 0.095898 1.093522 3 6 0 1.408708 -0.294689 1.584727 4 6 0 2.522289 0.122936 0.618550 5 1 0 2.532049 1.210898 0.478589 6 1 0 3.509803 -0.175209 0.989466 7 1 0 2.385736 -0.334936 -0.369361 8 1 0 1.449163 -1.378733 1.755306 9 1 0 -0.739262 -0.036022 1.883567 10 1 0 -0.024132 1.144843 0.775071 11 1 0 1.593116 0.173171 2.561571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096963 0.000000 3 C 2.185732 1.533322 0.000000 4 C 2.924728 2.557237 1.532309 0.000000 5 H 3.335558 2.825534 2.179961 1.096971 0.000000 6 H 3.902029 3.512134 2.187056 1.096200 1.771522 7 H 2.767282 2.823334 2.185100 1.097388 1.769189 8 H 2.464027 2.164385 1.098128 2.167677 3.083641 9 H 1.762343 1.096590 2.184030 3.501892 3.772300 10 H 1.776504 1.096741 2.186510 2.748281 2.574165 11 H 3.073517 2.160639 1.098692 2.154348 2.509439 6 7 8 9 10 6 H 0.000000 7 H 1.770720 0.000000 8 H 2.506236 2.545759 0.000000 9 H 4.344346 3.864019 2.570705 0.000000 10 H 3.778518 3.050726 3.082190 1.770485 0.000000 11 H 2.503312 3.078437 1.754763 2.437917 2.598311 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4641537 8.3379277 7.3956534 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2199191531 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002278 -0.005023 0.004674 Rot= 1.000000 0.000252 -0.000259 -0.000753 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143784221 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000917804 0.001462613 -0.001413758 2 6 -0.001274181 -0.002408055 0.001488379 3 6 0.000461254 0.002368109 0.000728211 4 6 -0.000115943 -0.001418663 -0.000755033 5 1 -0.000002651 0.000000149 0.000000241 6 1 0.000000790 -0.000002289 -0.000002063 7 1 -0.000007064 0.000001004 0.000004066 8 1 0.000021942 0.000008772 -0.000031393 9 1 0.000002576 0.000044332 0.000004525 10 1 -0.000000401 -0.000021187 -0.000026131 11 1 -0.000004125 -0.000034784 0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408055 RMS 0.000845146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623568 RMS 0.000390500 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 21 out of 101 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= -1.60D-04 DEPred=-1.59D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.3673D+00 4.0074D-01 Trust test= 1.01D+00 RLast= 1.34D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01438 0.04326 0.04402 0.05381 Eigenvalues --- 0.05419 0.05496 0.08187 0.11685 0.14914 Eigenvalues --- 0.15565 0.15889 0.16301 0.16508 0.17391 Eigenvalues --- 0.22144 0.29730 0.31717 0.33776 0.34012 Eigenvalues --- 0.34114 0.34197 0.34216 0.34448 0.34734 Eigenvalues --- 0.350191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.40749819D-08 EMin= 2.94752502D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.00054228 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07296 -0.00001 -0.00001 -0.00001 -0.00002 2.07294 R2 2.89756 0.00007 0.00003 0.00021 0.00024 2.89780 R3 2.07225 -0.00000 0.00001 -0.00007 -0.00006 2.07219 R4 2.07254 -0.00001 -0.00001 0.00002 0.00001 2.07255 R5 2.89564 -0.00000 0.00000 -0.00003 -0.00002 2.89562 R6 2.07516 -0.00001 -0.00001 -0.00000 -0.00001 2.07515 R7 2.07623 -0.00001 0.00000 -0.00005 -0.00005 2.07617 R8 2.07298 0.00000 -0.00000 0.00001 0.00001 2.07299 R9 2.07152 0.00000 0.00000 -0.00000 -0.00000 2.07152 R10 2.07376 -0.00000 0.00000 -0.00002 -0.00002 2.07375 A1 1.94288 -0.00002 0.00003 -0.00015 -0.00012 1.94276 A2 1.86603 0.00061 0.00049 0.00012 0.00061 1.86664 A3 1.88769 -0.00059 -0.00049 -0.00006 -0.00055 1.88714 A4 1.94090 0.00034 0.00027 0.00007 0.00034 1.94125 A5 1.94420 -0.00031 -0.00027 0.00008 -0.00020 1.94401 A6 1.87883 -0.00001 -0.00001 -0.00007 -0.00007 1.87876 A7 1.97323 -0.00000 0.00002 -0.00007 -0.00005 1.97317 A8 1.91223 0.00003 0.00005 -0.00015 -0.00010 1.91213 A9 1.90656 -0.00001 -0.00004 0.00035 0.00031 1.90687 A10 1.91795 -0.00060 -0.00052 -0.00001 -0.00053 1.91742 A11 1.89924 0.00060 0.00051 -0.00009 0.00042 1.89966 A12 1.85051 -0.00001 -0.00001 -0.00002 -0.00003 1.85048 A13 1.93609 -0.00000 -0.00003 0.00014 0.00011 1.93620 A14 1.94679 0.00000 0.00000 0.00000 0.00000 1.94680 A15 1.94280 -0.00001 0.00003 -0.00019 -0.00017 1.94263 A16 1.88063 0.00000 0.00001 0.00003 0.00003 1.88066 A17 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87554 A18 1.87887 0.00000 -0.00001 0.00004 0.00003 1.87890 D1 1.25663 -0.00162 0.00000 0.00000 0.00000 1.25663 D2 -0.88897 -0.00086 0.00063 0.00017 0.00080 -0.88817 D3 -2.90907 -0.00087 0.00063 0.00009 0.00072 -2.90835 D4 -2.94774 -0.00064 0.00081 0.00010 0.00091 -2.94683 D5 1.18984 0.00012 0.00143 0.00028 0.00171 1.19155 D6 -0.83026 0.00011 0.00144 0.00019 0.00163 -0.82863 D7 -0.85187 -0.00064 0.00080 0.00012 0.00092 -0.85094 D8 -2.99747 0.00012 0.00143 0.00029 0.00172 -2.99575 D9 1.26562 0.00012 0.00143 0.00021 0.00164 1.26726 D10 1.05310 0.00027 0.00032 0.00032 0.00063 1.05373 D11 -3.13345 0.00028 0.00031 0.00044 0.00075 -3.13270 D12 -1.03446 0.00028 0.00032 0.00036 0.00068 -1.03379 D13 -3.08766 -0.00014 0.00000 0.00006 0.00007 -3.08759 D14 -0.99102 -0.00013 -0.00001 0.00019 0.00019 -0.99083 D15 1.10797 -0.00013 0.00000 0.00011 0.00012 1.10808 D16 -1.06852 -0.00014 -0.00000 -0.00002 -0.00002 -1.06854 D17 1.02813 -0.00014 -0.00001 0.00011 0.00010 1.02822 D18 3.12711 -0.00014 -0.00000 0.00003 0.00002 3.12713 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-1.250352D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5333 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.319 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.9158 -DE/DX = 0.0006 ! ! A3 A(1,2,10) 108.1566 -DE/DX = -0.0006 ! ! A4 A(3,2,9) 111.2057 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 111.3947 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0576 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5629 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.238 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.8905 -DE/DX = -0.0006 ! ! A11 A(4,3,11) 108.8185 -DE/DX = 0.0006 ! ! A12 A(8,3,11) 106.0264 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9298 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5431 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3144 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7523 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4611 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6514 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 71.9998 -DE/DX = -0.0016 ! ! D2 D(1,2,3,8) -50.9344 -DE/DX = -0.0009 ! ! D3 D(1,2,3,11) -166.6774 -DE/DX = -0.0009 ! ! D4 D(9,2,3,4) -168.8932 -DE/DX = -0.0006 ! ! D5 D(9,2,3,8) 68.1726 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -47.5703 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -48.8083 -DE/DX = -0.0006 ! ! D8 D(10,2,3,8) -171.7425 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 72.5146 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.3379 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.5332 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.2704 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.9099 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.781 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.4818 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.2216 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.9072 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 179.17 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00621499 RMS(Int)= 0.00731659 Iteration 2 RMS(Cart)= 0.00005331 RMS(Int)= 0.00731641 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00731641 Iteration 1 RMS(Cart)= 0.00387615 RMS(Int)= 0.00456259 Iteration 2 RMS(Cart)= 0.00241753 RMS(Int)= 0.00506981 Iteration 3 RMS(Cart)= 0.00150770 RMS(Int)= 0.00580493 Iteration 4 RMS(Cart)= 0.00094024 RMS(Int)= 0.00637233 Iteration 5 RMS(Cart)= 0.00058635 RMS(Int)= 0.00675748 Iteration 6 RMS(Cart)= 0.00036565 RMS(Int)= 0.00700772 Iteration 7 RMS(Cart)= 0.00022802 RMS(Int)= 0.00716723 Iteration 8 RMS(Cart)= 0.00014219 RMS(Int)= 0.00726796 Iteration 9 RMS(Cart)= 0.00008867 RMS(Int)= 0.00733124 Iteration 10 RMS(Cart)= 0.00005529 RMS(Int)= 0.00737088 Iteration 11 RMS(Cart)= 0.00003448 RMS(Int)= 0.00739566 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00741115 Iteration 13 RMS(Cart)= 0.00001341 RMS(Int)= 0.00742081 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.00742684 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00743060 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743295 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00743441 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00743533 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328400 -0.550106 0.270241 2 6 0 0.011423 0.099494 1.086350 3 6 0 1.407399 -0.304148 1.576048 4 6 0 2.525702 0.126949 0.621313 5 1 0 2.533008 1.216335 0.492648 6 1 0 3.511794 -0.172088 0.995279 7 1 0 2.396626 -0.321086 -0.372097 8 1 0 1.434233 -1.387280 1.754950 9 1 0 -0.727239 -0.022725 1.887541 10 1 0 -0.024045 1.145482 0.758465 11 1 0 1.601820 0.169012 2.548363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097039 0.000000 3 C 2.186007 1.533453 0.000000 4 C 2.954243 2.557070 1.532307 0.000000 5 H 3.370079 2.821029 2.180050 1.096982 0.000000 6 H 3.926279 3.512071 2.187055 1.096199 1.771547 7 H 2.809059 2.827215 2.184977 1.097387 1.769194 8 H 2.451958 2.163772 1.098135 2.183879 3.095081 9 H 1.747245 1.096571 2.175524 3.493903 3.756355 10 H 1.790535 1.096749 2.195200 2.749077 2.571808 11 H 3.071273 2.161406 1.098671 2.137487 2.487964 6 7 8 9 10 6 H 0.000000 7 H 1.770739 0.000000 8 H 2.523896 2.566573 0.000000 9 H 4.334494 3.866977 2.559599 0.000000 10 H 3.780771 3.047727 3.087789 1.770312 0.000000 11 H 2.485241 3.066105 1.754888 2.428572 2.607809 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4818062 8.3293030 7.3928084 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2088996802 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004582 0.006716 -0.008501 Rot= 0.999999 -0.001503 0.000776 0.000251 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143325297 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001985414 0.003141497 -0.003263681 2 6 -0.003229124 -0.005362328 0.004308109 3 6 0.001276153 0.006330405 0.001589425 4 6 -0.000038841 -0.003867920 -0.002121795 5 1 -0.000309087 -0.000158483 0.000283562 6 1 0.000060859 -0.000015889 -0.000048504 7 1 0.000304807 0.000129549 -0.000265670 8 1 0.001199391 0.000245661 -0.001224058 9 1 -0.000285750 0.001195161 0.000742585 10 1 0.000416170 -0.000942740 -0.000958382 11 1 -0.001379991 -0.000694913 0.000958408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006330405 RMS 0.002178614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003924890 RMS 0.001065493 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01438 0.04287 0.04438 0.05381 Eigenvalues --- 0.05422 0.05497 0.08186 0.11681 0.14927 Eigenvalues --- 0.15562 0.15890 0.16311 0.16478 0.17410 Eigenvalues --- 0.22092 0.29732 0.31704 0.33776 0.34012 Eigenvalues --- 0.34114 0.34197 0.34216 0.34449 0.34731 Eigenvalues --- 0.350221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18028041D-04 EMin= 2.94717408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01623245 RMS(Int)= 0.00025739 Iteration 2 RMS(Cart)= 0.00025054 RMS(Int)= 0.00005778 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005778 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07310 -0.00005 0.00000 -0.00036 -0.00036 2.07275 R2 2.89781 0.00023 0.00000 0.00141 0.00141 2.89922 R3 2.07222 0.00060 0.00000 0.00017 0.00017 2.07238 R4 2.07256 -0.00063 0.00000 -0.00029 -0.00029 2.07227 R5 2.89564 0.00025 0.00000 0.00018 0.00018 2.89582 R6 2.07517 -0.00041 0.00000 -0.00028 -0.00028 2.07489 R7 2.07619 0.00030 0.00000 0.00000 0.00000 2.07619 R8 2.07300 -0.00019 0.00000 -0.00013 -0.00013 2.07287 R9 2.07152 0.00004 0.00000 0.00003 0.00003 2.07155 R10 2.07376 0.00015 0.00000 0.00008 0.00008 2.07384 A1 1.94303 0.00010 0.00000 0.00129 0.00114 1.94417 A2 1.84302 0.00161 0.00000 0.01951 0.01935 1.86237 A3 1.90955 -0.00157 0.00000 -0.01915 -0.01928 1.89027 A4 1.92896 0.00109 0.00000 0.01092 0.01086 1.93983 A5 1.95622 -0.00108 0.00000 -0.01061 -0.01066 1.94556 A6 1.87858 -0.00002 0.00000 -0.00044 -0.00040 1.87818 A7 1.97290 0.00051 0.00000 0.00100 0.00091 1.97382 A8 1.91123 0.00074 0.00000 0.00216 0.00206 1.91330 A9 1.90747 -0.00107 0.00000 -0.00114 -0.00124 1.90623 A10 1.94032 -0.00248 0.00000 -0.02069 -0.02066 1.91966 A11 1.87664 0.00225 0.00000 0.01981 0.01983 1.89648 A12 1.85072 0.00004 0.00000 -0.00069 -0.00058 1.85014 A13 1.93621 -0.00072 0.00000 -0.00097 -0.00097 1.93523 A14 1.94680 0.00009 0.00000 0.00002 0.00002 1.94682 A15 1.94264 0.00068 0.00000 0.00096 0.00096 1.94360 A16 1.88066 0.00021 0.00000 0.00020 0.00020 1.88086 A17 1.87555 0.00001 0.00000 0.00001 0.00001 1.87556 A18 1.87890 -0.00027 0.00000 -0.00022 -0.00022 1.87868 D1 1.31946 -0.00392 0.00000 0.00000 0.00000 1.31946 D2 -0.85421 -0.00163 0.00000 0.02465 0.02466 -0.82955 D3 -2.87450 -0.00149 0.00000 0.02491 0.02490 -2.84961 D4 -2.92129 -0.00118 0.00000 0.03185 0.03190 -2.88939 D5 1.18822 0.00112 0.00000 0.05650 0.05656 1.24478 D6 -0.83207 0.00126 0.00000 0.05676 0.05680 -0.77528 D7 -0.82580 -0.00117 0.00000 0.03169 0.03165 -0.79416 D8 -2.99948 0.00113 0.00000 0.05634 0.05631 -2.94317 D9 1.26341 0.00126 0.00000 0.05660 0.05654 1.31996 D10 1.04330 0.00041 0.00000 0.01198 0.01198 1.05528 D11 3.14006 0.00025 0.00000 0.01158 0.01158 -3.13154 D12 -1.04422 0.00043 0.00000 0.01197 0.01197 -1.03224 D13 -3.08214 -0.00013 0.00000 -0.00033 -0.00027 -3.08242 D14 -0.98539 -0.00029 0.00000 -0.00073 -0.00067 -0.98605 D15 1.11352 -0.00011 0.00000 -0.00034 -0.00028 1.11325 D16 -1.06354 -0.00010 0.00000 -0.00074 -0.00080 -1.06434 D17 1.03322 -0.00027 0.00000 -0.00113 -0.00120 1.03202 D18 3.13213 -0.00008 0.00000 -0.00074 -0.00081 3.13132 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.054238 0.001800 NO RMS Displacement 0.016247 0.001200 NO Predicted change in Energy=-1.618768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.330518 -0.559230 0.278029 2 6 0 0.008966 0.093958 1.091157 3 6 0 1.408239 -0.302095 1.579975 4 6 0 2.523963 0.129944 0.622503 5 1 0 2.533788 1.219961 0.500076 6 1 0 3.510660 -0.174180 0.990777 7 1 0 2.389807 -0.312043 -0.372985 8 1 0 1.449685 -1.387696 1.739106 9 1 0 -0.730799 0.005976 1.895935 10 1 0 -0.012602 1.130012 0.732473 11 1 0 1.591133 0.155232 2.562057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096850 0.000000 3 C 2.187341 1.534199 0.000000 4 C 2.956634 2.558543 1.532401 0.000000 5 H 3.379212 2.827010 2.179381 1.096915 0.000000 6 H 3.925675 3.513379 2.187165 1.096215 1.771636 7 H 2.808040 2.824350 2.185779 1.097427 1.769181 8 H 2.447494 2.165828 1.097984 2.168895 3.083886 9 H 1.759915 1.096659 2.184083 3.497209 3.752294 10 H 1.777956 1.096597 2.188144 2.728807 2.558554 11 H 3.069199 2.161146 1.098673 2.152367 2.504798 6 7 8 9 10 6 H 0.000000 7 H 1.770639 0.000000 8 H 2.506040 2.549860 0.000000 9 H 4.340707 3.871345 2.592572 0.000000 10 H 3.765768 3.012163 3.080656 1.770001 0.000000 11 H 2.502402 3.077450 1.754389 2.420199 2.620980 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4736287 8.3289983 7.3889785 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2017917656 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002398 -0.004795 0.004980 Rot= 1.000000 0.000243 -0.000280 -0.000732 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143488460 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001149732 0.001713283 -0.001849155 2 6 -0.001577258 -0.002856875 0.001964485 3 6 0.000559870 0.002897704 0.000898991 4 6 -0.000143163 -0.001746988 -0.000964136 5 1 -0.000001799 0.000000066 -0.000000924 6 1 0.000001284 -0.000001424 -0.000001676 7 1 -0.000006762 0.000000335 0.000004979 8 1 0.000019039 0.000007794 -0.000035125 9 1 0.000005544 0.000047242 0.000006096 10 1 0.000001548 -0.000023557 -0.000029363 11 1 -0.000008035 -0.000037579 0.000005828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897704 RMS 0.001040288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014941 RMS 0.000484408 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 22 out of 101 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= -1.63D-04 DEPred=-1.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.3673D+00 4.0556D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01421 0.04318 0.04405 0.05382 Eigenvalues --- 0.05417 0.05496 0.08188 0.11694 0.14917 Eigenvalues --- 0.15571 0.15892 0.16305 0.16506 0.17396 Eigenvalues --- 0.22144 0.29732 0.31705 0.33775 0.34012 Eigenvalues --- 0.34114 0.34198 0.34217 0.34445 0.34739 Eigenvalues --- 0.350201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.02824000D-08 EMin= 2.94779193D-03 Quartic linear search produced a step of 0.02859. Iteration 1 RMS(Cart)= 0.00057851 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07275 -0.00001 -0.00001 -0.00001 -0.00002 2.07273 R2 2.89922 0.00007 0.00004 0.00020 0.00024 2.89945 R3 2.07238 -0.00000 0.00000 -0.00007 -0.00007 2.07232 R4 2.07227 -0.00001 -0.00001 0.00002 0.00001 2.07228 R5 2.89582 -0.00000 0.00001 -0.00003 -0.00002 2.89579 R6 2.07489 -0.00001 -0.00001 0.00000 -0.00001 2.07488 R7 2.07619 -0.00001 0.00000 -0.00006 -0.00006 2.07614 R8 2.07287 0.00000 -0.00000 0.00002 0.00001 2.07288 R9 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 R10 2.07384 -0.00000 0.00000 -0.00002 -0.00002 2.07382 A1 1.94417 -0.00003 0.00003 -0.00020 -0.00017 1.94400 A2 1.86237 0.00077 0.00055 0.00015 0.00070 1.86307 A3 1.89027 -0.00073 -0.00055 -0.00005 -0.00061 1.88966 A4 1.93983 0.00041 0.00031 0.00006 0.00037 1.94020 A5 1.94556 -0.00039 -0.00030 0.00008 -0.00023 1.94533 A6 1.87818 -0.00001 -0.00001 -0.00004 -0.00005 1.87813 A7 1.97382 0.00000 0.00003 -0.00006 -0.00004 1.97378 A8 1.91330 0.00003 0.00006 -0.00021 -0.00015 1.91315 A9 1.90623 -0.00001 -0.00004 0.00036 0.00032 1.90655 A10 1.91966 -0.00075 -0.00059 0.00001 -0.00058 1.91908 A11 1.89648 0.00074 0.00057 -0.00007 0.00049 1.89697 A12 1.85014 -0.00001 -0.00002 -0.00002 -0.00003 1.85011 A13 1.93523 -0.00000 -0.00003 0.00016 0.00013 1.93536 A14 1.94682 0.00000 0.00000 0.00000 0.00000 1.94682 A15 1.94360 -0.00001 0.00003 -0.00022 -0.00019 1.94341 A16 1.88086 0.00000 0.00001 0.00002 0.00003 1.88089 A17 1.87556 0.00000 0.00000 -0.00000 -0.00000 1.87556 A18 1.87868 0.00000 -0.00001 0.00004 0.00003 1.87871 D1 1.31946 -0.00201 0.00000 0.00000 0.00000 1.31947 D2 -0.82955 -0.00108 0.00070 0.00019 0.00089 -0.82866 D3 -2.84961 -0.00108 0.00071 0.00012 0.00083 -2.84878 D4 -2.88939 -0.00080 0.00091 0.00010 0.00102 -2.88837 D5 1.24478 0.00014 0.00162 0.00029 0.00191 1.24669 D6 -0.77528 0.00014 0.00162 0.00022 0.00185 -0.77343 D7 -0.79416 -0.00079 0.00090 0.00015 0.00105 -0.79311 D8 -2.94317 0.00015 0.00161 0.00033 0.00194 -2.94123 D9 1.31996 0.00015 0.00162 0.00027 0.00188 1.32184 D10 1.05528 0.00034 0.00034 0.00020 0.00055 1.05582 D11 -3.13154 0.00034 0.00033 0.00034 0.00067 -3.13087 D12 -1.03224 0.00034 0.00034 0.00024 0.00059 -1.03166 D13 -3.08242 -0.00017 -0.00001 -0.00010 -0.00011 -3.08252 D14 -0.98605 -0.00017 -0.00002 0.00003 0.00002 -0.98603 D15 1.11325 -0.00017 -0.00001 -0.00006 -0.00007 1.11318 D16 -1.06434 -0.00017 -0.00002 -0.00016 -0.00019 -1.06453 D17 1.03202 -0.00017 -0.00003 -0.00002 -0.00006 1.03196 D18 3.13132 -0.00017 -0.00002 -0.00012 -0.00015 3.13118 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.501546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.330374 -0.559668 0.278283 2 6 0 0.008846 0.093798 1.091283 3 6 0 1.408304 -0.301973 1.580193 4 6 0 2.523897 0.130117 0.622612 5 1 0 2.533982 1.220157 0.500350 6 1 0 3.510609 -0.174357 0.990555 7 1 0 2.389284 -0.311670 -0.372892 8 1 0 1.450048 -1.387669 1.738579 9 1 0 -0.730982 0.006934 1.896076 10 1 0 -0.012408 1.129482 0.731496 11 1 0 1.591116 0.154688 2.562566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096840 0.000000 3 C 2.187322 1.534324 0.000000 4 C 2.956557 2.558603 1.532388 0.000000 5 H 3.379589 2.827401 2.179471 1.096921 0.000000 6 H 3.925423 3.513459 2.187154 1.096215 1.771658 7 H 2.807503 2.823950 2.185625 1.097417 1.769175 8 H 2.447030 2.165825 1.097982 2.168458 3.083647 9 H 1.760336 1.096624 2.184434 3.497302 3.752326 10 H 1.777564 1.096604 2.188098 2.728265 2.558467 11 H 3.069264 2.161472 1.098643 2.152698 2.505386 6 7 8 9 10 6 H 0.000000 7 H 1.770653 0.000000 8 H 2.505509 2.549166 0.000000 9 H 4.340959 3.871148 2.593572 0.000000 10 H 3.765469 3.010767 3.080429 1.769946 0.000000 11 H 2.502787 3.077577 1.754343 2.420367 2.621895 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4713311 8.3289978 7.3887343 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2008816463 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000056 -0.000149 0.000177 Rot= 1.000000 0.000012 -0.000003 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.143488614 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001112242 0.001670132 -0.001802478 2 6 -0.001462231 -0.002768329 0.001900851 3 6 0.000503505 0.002801240 0.000853080 4 6 -0.000148930 -0.001701293 -0.000946511 5 1 -0.000001269 -0.000001560 0.000000699 6 1 0.000000795 -0.000000071 -0.000002407 7 1 0.000000088 -0.000000304 -0.000001479 8 1 -0.000001757 0.000000960 0.000000798 9 1 -0.000001121 0.000002580 -0.000000008 10 1 -0.000001362 -0.000001118 0.000001753 11 1 0.000000041 -0.000002237 -0.000004299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801240 RMS 0.001005004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959847 RMS 0.000470948 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-07 DEPred=-1.50D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.59D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01418 0.04324 0.04404 0.05380 Eigenvalues --- 0.05414 0.05496 0.08187 0.11704 0.14917 Eigenvalues --- 0.15567 0.15853 0.16299 0.16409 0.17271 Eigenvalues --- 0.22152 0.29755 0.31537 0.33785 0.34015 Eigenvalues --- 0.34111 0.34197 0.34214 0.34413 0.34719 Eigenvalues --- 0.350041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22420943D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01552 -0.01552 Iteration 1 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07273 -0.00000 -0.00000 -0.00001 -0.00001 2.07272 R2 2.89945 0.00001 0.00000 0.00002 0.00003 2.89948 R3 2.07232 0.00000 -0.00000 0.00000 0.00000 2.07232 R4 2.07228 -0.00000 0.00000 -0.00001 -0.00001 2.07228 R5 2.89579 0.00000 -0.00000 0.00001 0.00001 2.89581 R6 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07488 R7 2.07614 -0.00000 -0.00000 -0.00001 -0.00002 2.07612 R8 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 R9 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 R10 2.07382 0.00000 -0.00000 0.00000 0.00000 2.07382 A1 1.94400 -0.00002 -0.00000 -0.00009 -0.00009 1.94391 A2 1.86307 0.00073 0.00001 0.00002 0.00003 1.86310 A3 1.88966 -0.00070 -0.00001 0.00002 0.00001 1.88968 A4 1.94020 0.00039 0.00001 0.00003 0.00003 1.94023 A5 1.94533 -0.00038 -0.00000 0.00003 0.00002 1.94536 A6 1.87813 0.00000 -0.00000 -0.00001 -0.00001 1.87812 A7 1.97378 -0.00000 -0.00000 -0.00003 -0.00003 1.97375 A8 1.91315 0.00003 -0.00000 -0.00000 -0.00001 1.91314 A9 1.90655 -0.00002 0.00001 0.00001 0.00002 1.90657 A10 1.91908 -0.00071 -0.00001 0.00002 0.00001 1.91909 A11 1.89697 0.00072 0.00001 0.00000 0.00001 1.89698 A12 1.85011 -0.00001 -0.00000 0.00000 0.00000 1.85011 A13 1.93536 -0.00000 0.00000 -0.00002 -0.00002 1.93534 A14 1.94682 0.00000 0.00000 0.00003 0.00003 1.94684 A15 1.94341 0.00000 -0.00000 0.00000 -0.00000 1.94341 A16 1.88089 -0.00000 0.00000 0.00000 0.00000 1.88089 A17 1.87556 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A18 1.87871 -0.00000 0.00000 -0.00001 -0.00000 1.87871 D1 1.31947 -0.00196 0.00000 0.00000 0.00000 1.31947 D2 -0.82866 -0.00106 0.00001 -0.00000 0.00001 -0.82865 D3 -2.84878 -0.00106 0.00001 -0.00001 0.00000 -2.84877 D4 -2.88837 -0.00079 0.00002 -0.00002 -0.00000 -2.88838 D5 1.24669 0.00011 0.00003 -0.00002 0.00001 1.24670 D6 -0.77343 0.00011 0.00003 -0.00003 -0.00000 -0.77343 D7 -0.79311 -0.00079 0.00002 0.00001 0.00003 -0.79308 D8 -2.94123 0.00012 0.00003 0.00001 0.00004 -2.94119 D9 1.32184 0.00012 0.00003 -0.00000 0.00003 1.32187 D10 1.05582 0.00033 0.00001 0.00006 0.00007 1.05589 D11 -3.13087 0.00033 0.00001 0.00007 0.00008 -3.13080 D12 -1.03166 0.00033 0.00001 0.00008 0.00009 -1.03157 D13 -3.08252 -0.00017 -0.00000 0.00005 0.00004 -3.08248 D14 -0.98603 -0.00017 0.00000 0.00005 0.00005 -0.98598 D15 1.11318 -0.00017 -0.00000 0.00006 0.00006 1.11324 D16 -1.06453 -0.00016 -0.00000 0.00006 0.00006 -1.06447 D17 1.03196 -0.00016 -0.00000 0.00007 0.00007 1.03203 D18 3.13118 -0.00016 -0.00000 0.00008 0.00008 3.13126 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-7.937715D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3829 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.7461 -DE/DX = 0.0007 ! ! A3 A(1,2,10) 108.2698 -DE/DX = -0.0007 ! ! A4 A(3,2,9) 111.1652 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.4593 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.6087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0892 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6152 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2372 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9549 -DE/DX = -0.0007 ! ! A11 A(4,3,11) 108.6882 -DE/DX = 0.0007 ! ! A12 A(8,3,11) 106.0035 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8882 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5445 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3491 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7668 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4614 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6424 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.5998 -DE/DX = -0.002 ! ! D2 D(1,2,3,8) -47.4786 -DE/DX = -0.0011 ! ! D3 D(1,2,3,11) -163.2229 -DE/DX = -0.0011 ! ! D4 D(9,2,3,4) -165.4916 -DE/DX = -0.0008 ! ! D5 D(9,2,3,8) 71.43 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -44.3143 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -45.4416 -DE/DX = -0.0008 ! ! D8 D(10,2,3,8) -168.52 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 75.7357 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.4943 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.3857 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.1096 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.6156 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.4956 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 63.7805 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.9929 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.1271 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.4032 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623182 RMS(Int)= 0.00731563 Iteration 2 RMS(Cart)= 0.00005323 RMS(Int)= 0.00731545 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00731545 Iteration 1 RMS(Cart)= 0.00388562 RMS(Int)= 0.00456106 Iteration 2 RMS(Cart)= 0.00242277 RMS(Int)= 0.00506817 Iteration 3 RMS(Cart)= 0.00151057 RMS(Int)= 0.00580294 Iteration 4 RMS(Cart)= 0.00094179 RMS(Int)= 0.00636991 Iteration 5 RMS(Cart)= 0.00058717 RMS(Int)= 0.00675467 Iteration 6 RMS(Cart)= 0.00036607 RMS(Int)= 0.00700458 Iteration 7 RMS(Cart)= 0.00022823 RMS(Int)= 0.00716385 Iteration 8 RMS(Cart)= 0.00014229 RMS(Int)= 0.00726440 Iteration 9 RMS(Cart)= 0.00008871 RMS(Int)= 0.00732755 Iteration 10 RMS(Cart)= 0.00005530 RMS(Int)= 0.00736710 Iteration 11 RMS(Cart)= 0.00003448 RMS(Int)= 0.00739182 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00740726 Iteration 13 RMS(Cart)= 0.00001340 RMS(Int)= 0.00741690 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00742291 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00742666 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00742899 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00743045 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00743136 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354132 -0.579694 0.301408 2 6 0 0.010690 0.097218 1.083672 3 6 0 1.406954 -0.311540 1.571087 4 6 0 2.527395 0.133923 0.625339 5 1 0 2.534494 1.225165 0.514063 6 1 0 3.512700 -0.170856 0.996783 7 1 0 2.400928 -0.298315 -0.375422 8 1 0 1.434926 -1.396327 1.738536 9 1 0 -0.718187 0.019127 1.899304 10 1 0 -0.013042 1.129937 0.715608 11 1 0 1.599597 0.151200 2.548724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096924 0.000000 3 C 2.187558 1.534343 0.000000 4 C 2.986198 2.558363 1.532405 0.000000 5 H 3.412756 2.822465 2.179475 1.096925 0.000000 6 H 3.950074 3.513330 2.187187 1.096215 1.771660 7 H 2.850899 2.828187 2.185648 1.097427 1.769185 8 H 2.435765 2.165172 1.097991 2.185031 3.095256 9 H 1.744819 1.096637 2.175612 3.488548 3.735419 10 H 1.791854 1.096605 2.196836 2.730204 2.557270 11 H 3.066217 2.161924 1.098642 2.135537 2.483401 6 7 8 9 10 6 H 0.000000 7 H 1.770658 0.000000 8 H 2.523713 2.570527 0.000000 9 H 4.330248 3.873503 2.581715 0.000000 10 H 3.768552 3.009568 3.086260 1.769820 0.000000 11 H 2.484392 3.065098 1.754526 2.410666 2.630370 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4932578 8.3207577 7.3857239 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1911044502 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.20D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004746 0.006581 -0.008956 Rot= 0.999999 -0.001512 0.000802 0.000253 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142966334 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002193103 0.003272395 -0.003786015 2 6 -0.003546939 -0.005634560 0.004905600 3 6 0.001377133 0.006767873 0.001764124 4 6 -0.000048628 -0.004165081 -0.002361980 5 1 -0.000305467 -0.000159687 0.000277619 6 1 0.000060634 -0.000009846 -0.000045055 7 1 0.000305769 0.000132793 -0.000257724 8 1 0.001214023 0.000256938 -0.001218505 9 1 -0.000256525 0.001240907 0.000698936 10 1 0.000386240 -0.000984604 -0.000931876 11 1 -0.001379344 -0.000717128 0.000954875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767873 RMS 0.002353603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004300176 RMS 0.001147100 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01420 0.04281 0.04440 0.05380 Eigenvalues --- 0.05421 0.05497 0.08187 0.11700 0.14929 Eigenvalues --- 0.15564 0.15855 0.16308 0.16382 0.17296 Eigenvalues --- 0.22098 0.29758 0.31520 0.33784 0.34015 Eigenvalues --- 0.34111 0.34197 0.34215 0.34414 0.34716 Eigenvalues --- 0.350081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.22451103D-04 EMin= 2.94280548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01679070 RMS(Int)= 0.00026965 Iteration 2 RMS(Cart)= 0.00026235 RMS(Int)= 0.00005905 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005905 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 -0.00005 0.00000 -0.00058 -0.00058 2.07230 R2 2.89949 0.00027 0.00000 0.00235 0.00235 2.90184 R3 2.07234 0.00060 0.00000 0.00016 0.00016 2.07250 R4 2.07228 -0.00062 0.00000 -0.00042 -0.00042 2.07187 R5 2.89583 0.00026 0.00000 0.00056 0.00056 2.89638 R6 2.07490 -0.00041 0.00000 -0.00036 -0.00036 2.07454 R7 2.07613 0.00031 0.00000 -0.00043 -0.00043 2.07570 R8 2.07289 -0.00019 0.00000 -0.00023 -0.00023 2.07266 R9 2.07155 0.00004 0.00000 0.00002 0.00002 2.07156 R10 2.07384 0.00015 0.00000 0.00018 0.00018 2.07402 A1 1.94422 0.00012 0.00000 -0.00091 -0.00107 1.94315 A2 1.83942 0.00175 0.00000 0.02018 0.02004 1.85947 A3 1.91197 -0.00170 0.00000 -0.01894 -0.01910 1.89287 A4 1.92793 0.00117 0.00000 0.01200 0.01195 1.93989 A5 1.95757 -0.00115 0.00000 -0.00983 -0.00990 1.94767 A6 1.87791 -0.00002 0.00000 -0.00078 -0.00074 1.87717 A7 1.97346 0.00053 0.00000 0.00022 0.00013 1.97359 A8 1.91222 0.00075 0.00000 0.00217 0.00206 1.91429 A9 1.90714 -0.00107 0.00000 -0.00052 -0.00062 1.90652 A10 1.94195 -0.00263 0.00000 -0.02048 -0.02045 1.92150 A11 1.87396 0.00238 0.00000 0.01997 0.01999 1.89395 A12 1.85038 0.00003 0.00000 -0.00079 -0.00068 1.84970 A13 1.93535 -0.00072 0.00000 -0.00153 -0.00153 1.93382 A14 1.94684 0.00009 0.00000 0.00069 0.00069 1.94754 A15 1.94341 0.00068 0.00000 0.00095 0.00095 1.94436 A16 1.88089 0.00021 0.00000 0.00028 0.00028 1.88117 A17 1.87555 0.00001 0.00000 -0.00007 -0.00007 1.87548 A18 1.87871 -0.00027 0.00000 -0.00034 -0.00034 1.87837 D1 1.38230 -0.00430 0.00000 0.00000 0.00000 1.38230 D2 -0.79467 -0.00183 0.00000 0.02497 0.02499 -0.76968 D3 -2.81493 -0.00169 0.00000 0.02500 0.02500 -2.78993 D4 -2.86283 -0.00132 0.00000 0.03194 0.03198 -2.83084 D5 1.24339 0.00115 0.00000 0.05691 0.05697 1.30036 D6 -0.77686 0.00129 0.00000 0.05694 0.05698 -0.71988 D7 -0.76799 -0.00132 0.00000 0.03263 0.03257 -0.73542 D8 -2.94495 0.00115 0.00000 0.05760 0.05756 -2.88739 D9 1.31797 0.00129 0.00000 0.05763 0.05757 1.37554 D10 1.04546 0.00047 0.00000 0.01318 0.01317 1.05863 D11 -3.14123 0.00031 0.00000 0.01296 0.01296 -3.12827 D12 -1.04201 0.00049 0.00000 0.01366 0.01365 -1.02836 D13 -3.07700 -0.00016 0.00000 0.00037 0.00044 -3.07656 D14 -0.98051 -0.00033 0.00000 0.00016 0.00023 -0.98028 D15 1.11872 -0.00014 0.00000 0.00085 0.00092 1.11963 D16 -1.05949 -0.00013 0.00000 0.00011 0.00005 -1.05944 D17 1.03701 -0.00030 0.00000 -0.00010 -0.00016 1.03684 D18 3.13623 -0.00012 0.00000 0.00059 0.00053 3.13676 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.057215 0.001800 NO RMS Displacement 0.016810 0.001200 NO Predicted change in Energy=-1.643034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354112 -0.589352 0.309913 2 6 0 0.008193 0.092249 1.088835 3 6 0 1.407971 -0.309561 1.575866 4 6 0 2.525483 0.136878 0.626643 5 1 0 2.535366 1.228720 0.522910 6 1 0 3.511786 -0.173803 0.990501 7 1 0 2.392434 -0.287975 -0.376528 8 1 0 1.450209 -1.396592 1.723334 9 1 0 -0.722364 0.049404 1.905686 10 1 0 -0.002302 1.113081 0.689021 11 1 0 1.589658 0.136791 2.562919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096615 0.000000 3 C 2.187660 1.535588 0.000000 4 C 2.986603 2.559758 1.532699 0.000000 5 H 3.420502 2.828151 2.178542 1.096803 0.000000 6 H 3.947284 3.515056 2.187949 1.096225 1.771754 7 H 2.847024 2.824263 2.186658 1.097522 1.769119 8 H 2.430015 2.167637 1.097801 2.170363 3.083966 9 H 1.757871 1.096720 2.185398 3.491721 3.730370 10 H 1.779262 1.096385 2.190726 2.710455 2.545726 11 H 3.062934 2.162392 1.098414 2.150565 2.499662 6 7 8 9 10 6 H 0.000000 7 H 1.770523 0.000000 8 H 2.506464 2.554650 0.000000 9 H 4.337674 3.876118 2.616148 0.000000 10 H 3.754435 2.972056 3.078645 1.769229 0.000000 11 H 2.502707 3.076560 1.753743 2.405210 2.645558 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4634086 8.3211610 7.3816322 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1787822386 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002504 -0.004486 0.005575 Rot= 1.000000 0.000261 -0.000303 -0.000688 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143132581 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001164081 0.001932063 -0.002329900 2 6 -0.001663358 -0.003383022 0.002481448 3 6 0.000573458 0.003483334 0.000915297 4 6 -0.000243003 -0.002068105 -0.001143931 5 1 0.000033106 0.000035798 -0.000024885 6 1 -0.000017471 -0.000005848 0.000045811 7 1 -0.000016585 0.000000055 0.000050035 8 1 0.000023440 -0.000005721 -0.000073306 9 1 0.000059537 0.000007041 0.000020069 10 1 0.000073648 -0.000010865 -0.000067429 11 1 0.000013147 0.000015269 0.000126790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483334 RMS 0.001229378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360501 RMS 0.000570992 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 23 out of 101 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= -1.66D-04 DEPred=-1.64D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3673D+00 4.1162D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01388 0.04322 0.04411 0.05384 Eigenvalues --- 0.05407 0.05492 0.08184 0.11720 0.14912 Eigenvalues --- 0.15544 0.15849 0.16295 0.16557 0.17232 Eigenvalues --- 0.22110 0.29756 0.31563 0.33760 0.34011 Eigenvalues --- 0.34115 0.34202 0.34211 0.34465 0.34710 Eigenvalues --- 0.350041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.32631491D-06 EMin= 2.94686093D-03 Quartic linear search produced a step of 0.03382. Iteration 1 RMS(Cart)= 0.00100021 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07230 0.00007 -0.00002 0.00020 0.00018 2.07248 R2 2.90184 -0.00008 0.00008 -0.00030 -0.00022 2.90162 R3 2.07250 -0.00003 0.00001 -0.00015 -0.00015 2.07235 R4 2.07187 0.00001 -0.00001 0.00013 0.00011 2.07198 R5 2.89638 -0.00011 0.00002 -0.00037 -0.00035 2.89603 R6 2.07454 -0.00000 -0.00001 0.00003 0.00002 2.07457 R7 2.07570 0.00012 -0.00001 0.00034 0.00033 2.07603 R8 2.07266 0.00004 -0.00001 0.00012 0.00011 2.07277 R9 2.07156 0.00000 0.00000 0.00001 0.00001 2.07157 R10 2.07402 -0.00004 0.00001 -0.00015 -0.00014 2.07388 A1 1.94315 0.00027 -0.00004 0.00189 0.00185 1.94500 A2 1.85947 0.00082 0.00068 -0.00010 0.00058 1.86004 A3 1.89287 -0.00093 -0.00065 -0.00041 -0.00106 1.89181 A4 1.93989 0.00036 0.00040 -0.00073 -0.00033 1.93956 A5 1.94767 -0.00058 -0.00033 -0.00091 -0.00125 1.94642 A6 1.87717 0.00009 -0.00003 0.00025 0.00022 1.87739 A7 1.97359 0.00010 0.00000 0.00045 0.00046 1.97405 A8 1.91429 0.00001 0.00007 -0.00050 -0.00043 1.91385 A9 1.90652 -0.00005 -0.00002 0.00037 0.00035 1.90687 A10 1.92150 -0.00091 -0.00069 -0.00030 -0.00099 1.92051 A11 1.89395 0.00084 0.00068 -0.00011 0.00056 1.89452 A12 1.84970 0.00002 -0.00002 0.00007 0.00005 1.84975 A13 1.93382 0.00008 -0.00005 0.00077 0.00072 1.93454 A14 1.94754 -0.00007 0.00002 -0.00054 -0.00051 1.94702 A15 1.94436 -0.00004 0.00003 -0.00038 -0.00034 1.94401 A16 1.88117 -0.00000 0.00001 -0.00009 -0.00008 1.88109 A17 1.87548 -0.00001 -0.00000 0.00009 0.00009 1.87558 A18 1.87837 0.00005 -0.00001 0.00015 0.00013 1.87850 D1 1.38230 -0.00236 0.00000 0.00000 0.00000 1.38230 D2 -0.76968 -0.00126 0.00085 0.00044 0.00129 -0.76839 D3 -2.78993 -0.00126 0.00085 0.00042 0.00127 -2.78866 D4 -2.83084 -0.00092 0.00108 0.00064 0.00172 -2.82912 D5 1.30036 0.00019 0.00193 0.00108 0.00300 1.30337 D6 -0.71988 0.00019 0.00193 0.00106 0.00299 -0.71690 D7 -0.73542 -0.00095 0.00110 -0.00017 0.00093 -0.73448 D8 -2.88739 0.00015 0.00195 0.00027 0.00222 -2.88518 D9 1.37554 0.00016 0.00195 0.00025 0.00220 1.37774 D10 1.05863 0.00040 0.00045 -0.00078 -0.00033 1.05830 D11 -3.12827 0.00040 0.00044 -0.00072 -0.00028 -3.12855 D12 -1.02836 0.00038 0.00046 -0.00116 -0.00070 -1.02906 D13 -3.07656 -0.00019 0.00001 -0.00132 -0.00131 -3.07787 D14 -0.98028 -0.00020 0.00001 -0.00127 -0.00126 -0.98154 D15 1.11963 -0.00021 0.00003 -0.00171 -0.00168 1.11796 D16 -1.05944 -0.00020 0.00000 -0.00147 -0.00147 -1.06091 D17 1.03684 -0.00020 -0.00001 -0.00141 -0.00142 1.03542 D18 3.13676 -0.00022 0.00002 -0.00185 -0.00184 3.13492 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003278 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-8.361953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355847 -0.589141 0.309928 2 6 0 0.008015 0.091712 1.088911 3 6 0 1.407968 -0.309334 1.575703 4 6 0 2.525438 0.137218 0.626781 5 1 0 2.535457 1.229031 0.522138 6 1 0 3.511529 -0.173146 0.991493 7 1 0 2.392806 -0.288522 -0.375989 8 1 0 1.450705 -1.396532 1.721879 9 1 0 -0.721723 0.050167 1.906458 10 1 0 -0.001507 1.112336 0.688379 11 1 0 1.589480 0.136051 2.563420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096709 0.000000 3 C 2.188955 1.535471 0.000000 4 C 2.988276 2.559893 1.532515 0.000000 5 H 3.422049 2.828903 2.178944 1.096862 0.000000 6 H 3.948946 3.514861 2.187422 1.096228 1.771754 7 H 2.848850 2.824489 2.186193 1.097448 1.769166 8 H 2.430867 2.167227 1.097813 2.169488 3.083772 9 H 1.758262 1.096643 2.184999 3.491304 3.730320 10 H 1.778709 1.096444 2.189774 2.709262 2.545082 11 H 3.064053 2.162677 1.098589 2.150951 2.501262 6 7 8 9 10 6 H 0.000000 7 H 1.770553 0.000000 8 H 2.505420 2.552702 0.000000 9 H 4.336756 3.876153 2.616572 0.000000 10 H 3.753101 2.971198 3.077574 1.769359 0.000000 11 H 2.502165 3.076641 1.753927 2.404294 2.645780 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4724489 8.3205767 7.3816924 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1806980643 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000064 -0.000352 -0.000008 Rot= 1.000000 0.000003 0.000005 -0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.143133421 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001283488 0.001844270 -0.002201454 2 6 -0.001644061 -0.003068320 0.002382059 3 6 0.000552382 0.003217134 0.000945214 4 6 -0.000169685 -0.001991417 -0.001124261 5 1 0.000001659 0.000003904 -0.000003758 6 1 -0.000000100 0.000000720 0.000010574 7 1 -0.000000158 0.000000718 -0.000000323 8 1 0.000034204 -0.000011873 0.000008247 9 1 -0.000011346 -0.000005520 0.000001635 10 1 -0.000019768 0.000007038 -0.000014181 11 1 -0.000026614 0.000003347 -0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217134 RMS 0.001161202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286767 RMS 0.000549580 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 23 out of 101 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= -8.40D-07 DEPred=-8.36D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.67D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.01465 0.04300 0.04406 0.05370 Eigenvalues --- 0.05467 0.05505 0.08190 0.11400 0.14898 Eigenvalues --- 0.15554 0.15967 0.16098 0.16606 0.17017 Eigenvalues --- 0.21885 0.29742 0.31456 0.33874 0.34009 Eigenvalues --- 0.34116 0.34201 0.34206 0.34555 0.34789 Eigenvalues --- 0.349931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.26943378D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04750 -0.04750 Iteration 1 RMS(Cart)= 0.00032474 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07248 -0.00001 0.00001 -0.00002 -0.00001 2.07247 R2 2.90162 -0.00002 -0.00001 -0.00008 -0.00009 2.90153 R3 2.07235 0.00001 -0.00001 0.00003 0.00002 2.07238 R4 2.07198 0.00001 0.00001 0.00003 0.00004 2.07202 R5 2.89603 -0.00001 -0.00002 -0.00002 -0.00004 2.89600 R6 2.07457 0.00001 0.00000 0.00004 0.00004 2.07461 R7 2.07603 -0.00001 0.00002 -0.00001 0.00000 2.07603 R8 2.07277 0.00000 0.00001 0.00001 0.00002 2.07279 R9 2.07157 0.00000 0.00000 0.00001 0.00001 2.07158 R10 2.07388 -0.00000 -0.00001 0.00000 -0.00001 2.07387 A1 1.94500 0.00000 0.00009 0.00002 0.00011 1.94511 A2 1.86004 0.00084 0.00003 -0.00011 -0.00008 1.85996 A3 1.89181 -0.00084 -0.00005 -0.00011 -0.00016 1.89166 A4 1.93956 0.00045 -0.00002 0.00001 -0.00001 1.93955 A5 1.94642 -0.00042 -0.00006 0.00018 0.00013 1.94655 A6 1.87739 -0.00001 0.00001 -0.00001 -0.00000 1.87739 A7 1.97405 0.00005 0.00002 0.00021 0.00023 1.97428 A8 1.91385 0.00005 -0.00002 0.00034 0.00032 1.91417 A9 1.90687 -0.00006 0.00002 -0.00037 -0.00035 1.90652 A10 1.92051 -0.00087 -0.00005 -0.00015 -0.00020 1.92031 A11 1.89452 0.00084 0.00003 0.00002 0.00004 1.89456 A12 1.84975 -0.00000 0.00000 -0.00008 -0.00008 1.84967 A13 1.93454 0.00001 0.00003 0.00003 0.00007 1.93461 A14 1.94702 -0.00001 -0.00002 -0.00009 -0.00012 1.94691 A15 1.94401 0.00000 -0.00002 0.00005 0.00003 1.94405 A16 1.88109 0.00000 -0.00000 -0.00002 -0.00002 1.88107 A17 1.87558 -0.00000 0.00000 -0.00001 -0.00000 1.87557 A18 1.87850 0.00001 0.00001 0.00004 0.00004 1.87855 D1 1.38230 -0.00229 0.00000 0.00000 -0.00000 1.38230 D2 -0.76839 -0.00123 0.00006 -0.00021 -0.00015 -0.76854 D3 -2.78866 -0.00123 0.00006 -0.00010 -0.00004 -2.78870 D4 -2.82912 -0.00093 0.00008 -0.00012 -0.00004 -2.82916 D5 1.30337 0.00012 0.00014 -0.00033 -0.00019 1.30318 D6 -0.71690 0.00013 0.00014 -0.00022 -0.00008 -0.71697 D7 -0.73448 -0.00092 0.00004 -0.00000 0.00004 -0.73444 D8 -2.88518 0.00014 0.00011 -0.00021 -0.00011 -2.88529 D9 1.37774 0.00014 0.00010 -0.00010 0.00000 1.37775 D10 1.05830 0.00036 -0.00002 -0.00060 -0.00062 1.05768 D11 -3.12855 0.00036 -0.00001 -0.00066 -0.00068 -3.12923 D12 -1.02906 0.00036 -0.00003 -0.00065 -0.00068 -1.02973 D13 -3.07787 -0.00018 -0.00006 -0.00012 -0.00018 -3.07805 D14 -0.98154 -0.00019 -0.00006 -0.00018 -0.00024 -0.98178 D15 1.11796 -0.00018 -0.00008 -0.00016 -0.00024 1.11771 D16 -1.06091 -0.00018 -0.00007 -0.00029 -0.00036 -1.06126 D17 1.03542 -0.00018 -0.00007 -0.00035 -0.00042 1.03500 D18 3.13492 -0.00018 -0.00009 -0.00033 -0.00042 3.13450 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000896 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-4.219412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4402 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.5725 -DE/DX = 0.0008 ! ! A3 A(1,2,10) 108.393 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 111.1283 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.5219 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.5667 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1045 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6558 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 109.2558 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 110.0371 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.5478 -DE/DX = 0.0008 ! ! A12 A(8,3,11) 105.9828 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.841 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5562 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3837 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7787 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4626 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6303 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 79.1999 -DE/DX = -0.0023 ! ! D2 D(1,2,3,8) -44.0258 -DE/DX = -0.0012 ! ! D3 D(1,2,3,11) -159.7784 -DE/DX = -0.0012 ! ! D4 D(9,2,3,4) -162.0968 -DE/DX = -0.0009 ! ! D5 D(9,2,3,8) 74.6775 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -41.0751 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -42.0828 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) -165.3085 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 78.9388 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.6362 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.253 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9605 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.349 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.2382 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.0542 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7854 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3254 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.6178 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00624849 RMS(Int)= 0.00731447 Iteration 2 RMS(Cart)= 0.00005319 RMS(Int)= 0.00731429 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00731429 Iteration 1 RMS(Cart)= 0.00389483 RMS(Int)= 0.00455925 Iteration 2 RMS(Cart)= 0.00242779 RMS(Int)= 0.00506625 Iteration 3 RMS(Cart)= 0.00151327 RMS(Int)= 0.00580061 Iteration 4 RMS(Cart)= 0.00094321 RMS(Int)= 0.00636709 Iteration 5 RMS(Cart)= 0.00058789 RMS(Int)= 0.00675140 Iteration 6 RMS(Cart)= 0.00036642 RMS(Int)= 0.00700096 Iteration 7 RMS(Cart)= 0.00022838 RMS(Int)= 0.00715995 Iteration 8 RMS(Cart)= 0.00014235 RMS(Int)= 0.00726030 Iteration 9 RMS(Cart)= 0.00008872 RMS(Int)= 0.00732331 Iteration 10 RMS(Cart)= 0.00005530 RMS(Int)= 0.00736276 Iteration 11 RMS(Cart)= 0.00003447 RMS(Int)= 0.00738741 Iteration 12 RMS(Cart)= 0.00002148 RMS(Int)= 0.00740280 Iteration 13 RMS(Cart)= 0.00001339 RMS(Int)= 0.00741241 Iteration 14 RMS(Cart)= 0.00000834 RMS(Int)= 0.00741839 Iteration 15 RMS(Cart)= 0.00000520 RMS(Int)= 0.00742213 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00742446 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00742591 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00742681 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00742738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.380053 -0.607390 0.334171 2 6 0 0.009807 0.094836 1.081056 3 6 0 1.406597 -0.318950 1.566125 4 6 0 2.529036 0.140919 0.629522 5 1 0 2.535623 1.233725 0.535333 6 1 0 3.513661 -0.169164 0.998428 7 1 0 2.405254 -0.275741 -0.378186 8 1 0 1.436041 -1.405348 1.721504 9 1 0 -0.708238 0.061903 1.909313 10 1 0 -0.002907 1.112316 0.672626 11 1 0 1.597502 0.132734 2.549208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096791 0.000000 3 C 2.189298 1.535426 0.000000 4 C 3.018277 2.559789 1.532506 0.000000 5 H 3.454177 2.823938 2.178998 1.096877 0.000000 6 H 3.974203 3.514757 2.187335 1.096235 1.771754 7 H 2.894025 2.829290 2.186213 1.097453 1.769181 8 H 2.420667 2.166765 1.097848 2.185865 3.095285 9 H 1.742622 1.096669 2.176087 3.481960 3.712630 10 H 1.792814 1.096468 2.198538 2.712232 2.545137 11 H 3.060212 2.162795 1.098597 2.133780 2.479505 6 7 8 9 10 6 H 0.000000 7 H 1.770591 0.000000 8 H 2.523390 2.573730 0.000000 9 H 4.325220 3.878206 2.605000 0.000000 10 H 3.756939 2.971556 3.083723 1.769253 0.000000 11 H 2.483490 3.064139 1.754098 2.393934 2.653762 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5023496 8.3117862 7.3778193 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1709618338 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.18D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004821 0.006394 -0.009289 Rot= 0.999998 -0.001526 0.000819 0.000237 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142558381 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002359250 0.003308433 -0.004271474 2 6 -0.003794321 -0.005758011 0.005477287 3 6 0.001452943 0.007093565 0.001916683 4 6 -0.000048408 -0.004401624 -0.002575505 5 1 -0.000302902 -0.000162105 0.000270850 6 1 0.000058387 -0.000003951 -0.000040468 7 1 0.000305945 0.000135733 -0.000252287 8 1 0.001231976 0.000269944 -0.001213857 9 1 -0.000231070 0.001286665 0.000650242 10 1 0.000349647 -0.001026717 -0.000904565 11 1 -0.001381448 -0.000741931 0.000943095 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093565 RMS 0.002494440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004612797 RMS 0.001216325 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.01461 0.04261 0.04446 0.05369 Eigenvalues --- 0.05462 0.05507 0.08190 0.11374 0.14898 Eigenvalues --- 0.15551 0.15974 0.16117 0.16605 0.17022 Eigenvalues --- 0.21834 0.29744 0.31439 0.33874 0.34010 Eigenvalues --- 0.34116 0.34201 0.34206 0.34556 0.34787 Eigenvalues --- 0.349971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.39439660D-04 EMin= 2.90639789D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01639960 RMS(Int)= 0.00026898 Iteration 2 RMS(Cart)= 0.00025695 RMS(Int)= 0.00006268 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006268 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07263 -0.00005 0.00000 -0.00050 -0.00050 2.07214 R2 2.90154 0.00031 0.00000 0.00143 0.00143 2.90296 R3 2.07240 0.00060 0.00000 0.00019 0.00019 2.07259 R4 2.07202 -0.00062 0.00000 0.00001 0.00001 2.07204 R5 2.89602 0.00027 0.00000 -0.00009 -0.00009 2.89593 R6 2.07463 -0.00041 0.00000 0.00002 0.00002 2.07465 R7 2.07605 0.00030 0.00000 -0.00005 -0.00005 2.07600 R8 2.07280 -0.00019 0.00000 0.00004 0.00004 2.07284 R9 2.07158 0.00004 0.00000 0.00011 0.00011 2.07169 R10 2.07389 0.00015 0.00000 -0.00000 -0.00000 2.07388 A1 1.94545 0.00013 0.00000 0.00229 0.00212 1.94757 A2 1.83624 0.00187 0.00000 0.01971 0.01953 1.85578 A3 1.91384 -0.00182 0.00000 -0.02124 -0.02137 1.89247 A4 1.92724 0.00124 0.00000 0.01168 0.01161 1.93885 A5 1.95876 -0.00121 0.00000 -0.01007 -0.01012 1.94865 A6 1.87717 -0.00003 0.00000 -0.00067 -0.00063 1.87654 A7 1.97398 0.00056 0.00000 0.00274 0.00266 1.97664 A8 1.91324 0.00077 0.00000 0.00453 0.00446 1.91770 A9 1.90708 -0.00108 0.00000 -0.00302 -0.00315 1.90393 A10 1.94314 -0.00275 0.00000 -0.02299 -0.02293 1.92021 A11 1.87156 0.00249 0.00000 0.02056 0.02057 1.89213 A12 1.84996 0.00003 0.00000 -0.00151 -0.00139 1.84857 A13 1.93461 -0.00071 0.00000 -0.00023 -0.00023 1.93438 A14 1.94690 0.00008 0.00000 -0.00085 -0.00085 1.94606 A15 1.94405 0.00068 0.00000 0.00093 0.00093 1.94498 A16 1.88107 0.00020 0.00000 -0.00002 -0.00002 1.88104 A17 1.87557 0.00001 0.00000 -0.00000 -0.00000 1.87557 A18 1.87855 -0.00026 0.00000 0.00017 0.00018 1.87872 D1 1.44513 -0.00461 0.00000 0.00000 0.00000 1.44513 D2 -0.73456 -0.00200 0.00000 0.02465 0.02465 -0.70990 D3 -2.75484 -0.00186 0.00000 0.02563 0.02561 -2.72923 D4 -2.80361 -0.00144 0.00000 0.03310 0.03316 -2.77045 D5 1.29989 0.00117 0.00000 0.05774 0.05782 1.35771 D6 -0.72039 0.00131 0.00000 0.05873 0.05877 -0.66162 D7 -0.70940 -0.00143 0.00000 0.03357 0.03353 -0.67587 D8 -2.88908 0.00118 0.00000 0.05821 0.05818 -2.83090 D9 1.37382 0.00132 0.00000 0.05920 0.05914 1.43295 D10 1.04725 0.00052 0.00000 0.00716 0.00717 1.05441 D11 -3.13968 0.00035 0.00000 0.00641 0.00642 -3.13325 D12 -1.04018 0.00054 0.00000 0.00669 0.00670 -1.03347 D13 -3.07255 -0.00018 0.00000 -0.00263 -0.00257 -3.07512 D14 -0.97629 -0.00035 0.00000 -0.00338 -0.00332 -0.97960 D15 1.12321 -0.00016 0.00000 -0.00310 -0.00303 1.12018 D16 -1.05630 -0.00016 0.00000 -0.00469 -0.00477 -1.06107 D17 1.03996 -0.00033 0.00000 -0.00544 -0.00551 1.03444 D18 3.13946 -0.00014 0.00000 -0.00516 -0.00523 3.13423 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.057251 0.001800 NO RMS Displacement 0.016403 0.001200 NO Predicted change in Energy=-1.726932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.384537 -0.613371 0.342911 2 6 0 0.006708 0.090295 1.087326 3 6 0 1.407327 -0.317277 1.568996 4 6 0 2.527739 0.143683 0.630579 5 1 0 2.535784 1.236814 0.540114 6 1 0 3.512625 -0.169114 0.996660 7 1 0 2.401318 -0.269336 -0.378297 8 1 0 1.453708 -1.405889 1.703406 9 1 0 -0.710808 0.092199 1.916826 10 1 0 0.006384 1.095063 0.648355 11 1 0 1.586075 0.116774 2.562226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096528 0.000000 3 C 2.191285 1.536181 0.000000 4 C 3.022786 2.562629 1.532460 0.000000 5 H 3.462708 2.830225 2.178810 1.096898 0.000000 6 H 3.976508 3.516670 2.186733 1.096292 1.771803 7 H 2.898187 2.830468 2.186840 1.097451 1.769194 8 H 2.420367 2.170698 1.097858 2.169256 3.083507 9 H 1.755418 1.096770 2.185212 3.485007 3.707538 10 H 1.779007 1.096474 2.192014 2.694934 2.535680 11 H 3.056434 2.161119 1.098571 2.149120 2.499075 6 7 8 9 10 6 H 0.000000 7 H 1.770749 0.000000 8 H 2.503645 2.554057 0.000000 9 H 4.330402 3.883765 2.641012 0.000000 10 H 3.743419 2.941311 3.076140 1.768933 0.000000 11 H 2.498865 3.075773 1.753167 2.385963 2.667467 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5214469 8.3032868 7.3699257 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1552810836 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002958 -0.003533 0.005637 Rot= 1.000000 0.000118 -0.000391 -0.000609 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142728034 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001498727 0.001846807 -0.002641365 2 6 -0.002241978 -0.003399570 0.002522356 3 6 0.000826619 0.003632142 0.001495254 4 6 -0.000161675 -0.002062657 -0.001317087 5 1 -0.000013796 -0.000036176 0.000008941 6 1 -0.000010956 -0.000004696 -0.000062601 7 1 -0.000004036 -0.000008792 -0.000001294 8 1 -0.000229590 0.000091972 -0.000085690 9 1 0.000073777 0.000070948 -0.000003581 10 1 0.000091392 -0.000072488 0.000075939 11 1 0.000171515 -0.000057490 0.000009128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632142 RMS 0.001323945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568284 RMS 0.000623091 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 24 out of 101 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= -1.70D-04 DEPred=-1.73D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.3673D+00 4.1875D-01 Trust test= 9.82D-01 RLast= 1.40D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01402 0.04345 0.04413 0.05366 Eigenvalues --- 0.05462 0.05502 0.08190 0.11854 0.14900 Eigenvalues --- 0.15551 0.15934 0.16091 0.16610 0.17113 Eigenvalues --- 0.21984 0.29741 0.31427 0.33821 0.34009 Eigenvalues --- 0.34117 0.34202 0.34206 0.34569 0.34785 Eigenvalues --- 0.350021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30612204D-06 EMin= 2.90763309D-03 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00188941 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07214 0.00007 -0.00000 0.00017 0.00016 2.07230 R2 2.90296 0.00013 0.00000 0.00072 0.00072 2.90368 R3 2.07259 -0.00005 0.00000 -0.00016 -0.00016 2.07243 R4 2.07204 -0.00010 0.00000 -0.00027 -0.00027 2.07177 R5 2.89593 0.00007 -0.00000 0.00023 0.00023 2.89616 R6 2.07465 -0.00011 0.00000 -0.00032 -0.00032 2.07433 R7 2.07600 0.00001 -0.00000 -0.00012 -0.00012 2.07588 R8 2.07284 -0.00004 0.00000 -0.00013 -0.00013 2.07270 R9 2.07169 -0.00003 0.00000 -0.00009 -0.00009 2.07160 R10 2.07388 0.00000 -0.00000 0.00004 0.00004 2.07392 A1 1.94757 -0.00008 0.00000 -0.00073 -0.00072 1.94685 A2 1.85578 0.00104 0.00004 0.00105 0.00108 1.85686 A3 1.89247 -0.00082 -0.00004 0.00040 0.00036 1.89283 A4 1.93885 0.00050 0.00002 0.00024 0.00026 1.93911 A5 1.94865 -0.00063 -0.00002 -0.00068 -0.00070 1.94794 A6 1.87654 0.00004 -0.00000 -0.00018 -0.00018 1.87636 A7 1.97664 -0.00019 0.00000 -0.00115 -0.00114 1.97549 A8 1.91770 -0.00013 0.00001 -0.00237 -0.00236 1.91533 A9 1.90393 0.00023 -0.00001 0.00245 0.00245 1.90638 A10 1.92021 -0.00072 -0.00004 0.00066 0.00062 1.92083 A11 1.89213 0.00087 0.00004 0.00011 0.00015 1.89228 A12 1.84857 -0.00003 -0.00000 0.00047 0.00047 1.84903 A13 1.93438 -0.00003 -0.00000 -0.00025 -0.00025 1.93413 A14 1.94606 0.00007 -0.00000 0.00061 0.00060 1.94666 A15 1.94498 -0.00002 0.00000 -0.00031 -0.00031 1.94467 A16 1.88104 -0.00000 -0.00000 0.00020 0.00020 1.88124 A17 1.87557 0.00001 -0.00000 -0.00002 -0.00002 1.87555 A18 1.87872 -0.00003 0.00000 -0.00023 -0.00023 1.87850 D1 1.44513 -0.00257 0.00000 0.00000 0.00000 1.44513 D2 -0.70990 -0.00140 0.00004 0.00175 0.00179 -0.70811 D3 -2.72923 -0.00142 0.00005 0.00112 0.00117 -2.72807 D4 -2.77045 -0.00098 0.00006 0.00101 0.00107 -2.76938 D5 1.35771 0.00019 0.00010 0.00275 0.00286 1.36057 D6 -0.66162 0.00016 0.00011 0.00213 0.00223 -0.65939 D7 -0.67587 -0.00101 0.00006 0.00048 0.00054 -0.67533 D8 -2.83090 0.00016 0.00010 0.00223 0.00233 -2.82857 D9 1.43295 0.00014 0.00011 0.00160 0.00171 1.43466 D10 1.05441 0.00054 0.00001 0.00334 0.00336 1.05777 D11 -3.13325 0.00056 0.00001 0.00383 0.00384 -3.12941 D12 -1.03347 0.00055 0.00001 0.00375 0.00376 -1.02971 D13 -3.07512 -0.00031 -0.00000 -0.00008 -0.00008 -3.07520 D14 -0.97960 -0.00029 -0.00001 0.00041 0.00040 -0.97920 D15 1.12018 -0.00030 -0.00001 0.00033 0.00032 1.12050 D16 -1.06107 -0.00025 -0.00001 0.00090 0.00089 -1.06018 D17 1.03444 -0.00022 -0.00001 0.00139 0.00138 1.03583 D18 3.13423 -0.00023 -0.00001 0.00131 0.00130 3.13552 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004918 0.001800 NO RMS Displacement 0.001890 0.001200 NO Predicted change in Energy=-1.641929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.383025 -0.615404 0.343164 2 6 0 0.006821 0.089815 1.086972 3 6 0 1.407578 -0.316782 1.570271 4 6 0 2.527403 0.144138 0.630936 5 1 0 2.536362 1.237321 0.542037 6 1 0 3.512600 -0.170368 0.994561 7 1 0 2.398716 -0.267285 -0.378330 8 1 0 1.452292 -1.405431 1.703559 9 1 0 -0.711205 0.093653 1.915911 10 1 0 0.007338 1.093740 0.646433 11 1 0 1.587442 0.116443 2.563589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096615 0.000000 3 C 2.191171 1.536561 0.000000 4 C 3.021640 2.562081 1.532581 0.000000 5 H 3.463374 2.830601 2.178682 1.096828 0.000000 6 H 3.974704 3.516635 2.187235 1.096243 1.771837 7 H 2.894792 2.827683 2.186744 1.097473 1.769141 8 H 2.417272 2.169176 1.097689 2.169688 3.083581 9 H 1.756132 1.096683 2.185673 3.484579 3.707047 10 H 1.779194 1.096331 2.191740 2.693086 2.535246 11 H 3.057553 2.163208 1.098506 2.149288 2.498697 6 7 8 9 10 6 H 0.000000 7 H 1.770582 0.000000 8 H 2.504581 2.554477 0.000000 9 H 4.331180 3.881421 2.640656 0.000000 10 H 3.742462 2.936190 3.074290 1.768630 0.000000 11 H 2.500069 3.075760 1.753288 2.388259 2.669704 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4964970 8.3069410 7.3715051 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1557190373 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000198 -0.000700 0.000225 Rot= 1.000000 0.000098 0.000047 -0.000095 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142729867 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001475515 0.001904751 -0.002546231 2 6 -0.001964119 -0.003261341 0.002683233 3 6 0.000661690 0.003505511 0.001156464 4 6 -0.000208546 -0.002160341 -0.001307775 5 1 0.000000329 0.000004422 0.000004794 6 1 0.000006630 0.000000073 -0.000009856 7 1 -0.000001853 -0.000000237 0.000007170 8 1 -0.000017108 -0.000007111 0.000000286 9 1 0.000015772 0.000003944 0.000003588 10 1 0.000021623 0.000007496 -0.000001272 11 1 0.000010068 0.000002834 0.000009599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505511 RMS 0.001284743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543486 RMS 0.000611124 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-06 DEPred=-1.64D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 1.3673D+00 2.8417D-02 Trust test= 1.12D+00 RLast= 9.47D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.01380 0.04304 0.04445 0.05363 Eigenvalues --- 0.05474 0.05515 0.08177 0.11194 0.14944 Eigenvalues --- 0.15524 0.15624 0.16103 0.16636 0.17068 Eigenvalues --- 0.21363 0.29741 0.31499 0.33977 0.34027 Eigenvalues --- 0.34149 0.34200 0.34239 0.34563 0.34761 Eigenvalues --- 0.351681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30134791D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20130 -0.20130 Iteration 1 RMS(Cart)= 0.00051077 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07230 -0.00002 0.00003 -0.00011 -0.00008 2.07223 R2 2.90368 0.00001 0.00014 -0.00002 0.00013 2.90381 R3 2.07243 -0.00001 -0.00003 0.00000 -0.00003 2.07240 R4 2.07177 0.00001 -0.00005 0.00007 0.00002 2.07178 R5 2.89616 0.00000 0.00005 -0.00002 0.00002 2.89618 R6 2.07433 0.00001 -0.00006 0.00007 0.00001 2.07434 R7 2.07588 0.00001 -0.00002 0.00004 0.00001 2.07589 R8 2.07270 0.00000 -0.00003 0.00003 0.00000 2.07271 R9 2.07160 0.00000 -0.00002 0.00002 0.00001 2.07161 R10 2.07392 -0.00001 0.00001 -0.00002 -0.00002 2.07391 A1 1.94685 -0.00005 -0.00015 -0.00023 -0.00037 1.94647 A2 1.85686 0.00097 0.00022 0.00007 0.00029 1.85715 A3 1.89283 -0.00088 0.00007 0.00002 0.00010 1.89293 A4 1.93911 0.00050 0.00005 0.00002 0.00007 1.93918 A5 1.94794 -0.00052 -0.00014 0.00000 -0.00014 1.94781 A6 1.87636 0.00002 -0.00004 0.00013 0.00009 1.87646 A7 1.97549 -0.00007 -0.00023 -0.00022 -0.00045 1.97504 A8 1.91533 0.00004 -0.00048 0.00033 -0.00015 1.91518 A9 1.90638 0.00001 0.00049 -0.00023 0.00027 1.90665 A10 1.92083 -0.00089 0.00012 0.00006 0.00019 1.92102 A11 1.89228 0.00094 0.00003 0.00007 0.00010 1.89238 A12 1.84903 -0.00002 0.00009 -0.00000 0.00009 1.84912 A13 1.93413 -0.00001 -0.00005 -0.00003 -0.00008 1.93405 A14 1.94666 0.00002 0.00012 0.00007 0.00019 1.94685 A15 1.94467 -0.00001 -0.00006 -0.00003 -0.00009 1.94458 A16 1.88124 -0.00000 0.00004 -0.00004 0.00000 1.88125 A17 1.87555 0.00001 -0.00000 0.00003 0.00003 1.87557 A18 1.87850 -0.00001 -0.00005 -0.00000 -0.00005 1.87845 D1 1.44513 -0.00254 0.00000 0.00000 0.00000 1.44513 D2 -0.70811 -0.00137 0.00036 -0.00017 0.00019 -0.70792 D3 -2.72807 -0.00138 0.00023 -0.00022 0.00001 -2.72805 D4 -2.76938 -0.00102 0.00022 -0.00005 0.00016 -2.76921 D5 1.36057 0.00014 0.00058 -0.00022 0.00035 1.36092 D6 -0.65939 0.00014 0.00045 -0.00027 0.00018 -0.65921 D7 -0.67533 -0.00101 0.00011 0.00013 0.00024 -0.67509 D8 -2.82857 0.00016 0.00047 -0.00004 0.00043 -2.82814 D9 1.43466 0.00015 0.00034 -0.00009 0.00025 1.43491 D10 1.05777 0.00043 0.00068 0.00010 0.00077 1.05854 D11 -3.12941 0.00043 0.00077 0.00007 0.00084 -3.12857 D12 -1.02971 0.00043 0.00076 0.00010 0.00085 -1.02886 D13 -3.07520 -0.00023 -0.00002 0.00041 0.00039 -3.07481 D14 -0.97920 -0.00023 0.00008 0.00039 0.00047 -0.97873 D15 1.12050 -0.00023 0.00006 0.00041 0.00048 1.12097 D16 -1.06018 -0.00020 0.00018 0.00048 0.00066 -1.05952 D17 1.03583 -0.00020 0.00028 0.00045 0.00073 1.03656 D18 3.13552 -0.00020 0.00026 0.00048 0.00074 3.13626 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001570 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-5.512434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0967 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5461 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.3903 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.4513 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 111.1028 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.609 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.5076 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1873 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 109.7406 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2275 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0555 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.4197 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.9418 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8176 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5355 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4215 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7873 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.461 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.63 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 82.7999 -DE/DX = -0.0025 ! ! D2 D(1,2,3,8) -40.5718 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) -156.3067 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) -158.6736 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) 77.9547 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -37.7802 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -38.6934 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) -162.0651 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) 82.2 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6058 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.3021 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9983 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.1961 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.104 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.1998 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7437 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3484 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.6522 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626465 RMS(Int)= 0.00731346 Iteration 2 RMS(Cart)= 0.00005318 RMS(Int)= 0.00731328 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00731328 Iteration 1 RMS(Cart)= 0.00390340 RMS(Int)= 0.00455715 Iteration 2 RMS(Cart)= 0.00243229 RMS(Int)= 0.00506401 Iteration 3 RMS(Cart)= 0.00151556 RMS(Int)= 0.00579790 Iteration 4 RMS(Cart)= 0.00094434 RMS(Int)= 0.00636380 Iteration 5 RMS(Cart)= 0.00058840 RMS(Int)= 0.00674759 Iteration 6 RMS(Cart)= 0.00036663 RMS(Int)= 0.00699672 Iteration 7 RMS(Cart)= 0.00022844 RMS(Int)= 0.00715540 Iteration 8 RMS(Cart)= 0.00014234 RMS(Int)= 0.00725551 Iteration 9 RMS(Cart)= 0.00008869 RMS(Int)= 0.00731836 Iteration 10 RMS(Cart)= 0.00005526 RMS(Int)= 0.00735769 Iteration 11 RMS(Cart)= 0.00003443 RMS(Int)= 0.00738226 Iteration 12 RMS(Cart)= 0.00002145 RMS(Int)= 0.00739759 Iteration 13 RMS(Cart)= 0.00001337 RMS(Int)= 0.00740716 Iteration 14 RMS(Cart)= 0.00000833 RMS(Int)= 0.00741312 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00741684 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00741916 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00742060 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00742150 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00742206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.406321 -0.632907 0.368485 2 6 0 0.008747 0.092431 1.078609 3 6 0 1.406307 -0.326355 1.560988 4 6 0 2.530742 0.147907 0.633844 5 1 0 2.536367 1.241967 0.556078 6 1 0 3.514689 -0.166810 1.000667 7 1 0 2.410101 -0.253729 -0.380346 8 1 0 1.437500 -1.414314 1.703561 9 1 0 -0.697295 0.105444 1.917683 10 1 0 0.005949 1.092728 0.629866 11 1 0 1.595536 0.113477 2.549666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096664 0.000000 3 C 2.191268 1.536634 0.000000 4 C 3.050643 2.561514 1.532604 0.000000 5 H 3.494246 2.825480 2.178650 1.096835 0.000000 6 H 3.998902 3.516377 2.187393 1.096247 1.771843 7 H 2.938836 2.831056 2.186699 1.097473 1.769164 8 H 2.406803 2.168452 1.097704 2.186322 3.095166 9 H 1.740644 1.096681 2.176883 3.474229 3.688119 10 H 1.793350 1.096345 2.200406 2.695790 2.535889 11 H 3.053206 2.163874 1.098519 2.132175 2.476499 6 7 8 9 10 6 H 0.000000 7 H 1.770555 0.000000 8 H 2.522902 2.575961 0.000000 9 H 4.319241 3.881475 2.629232 0.000000 10 H 3.746356 2.934863 3.080166 1.768546 0.000000 11 H 2.482158 3.063221 1.753571 2.378348 2.677938 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5145905 8.3013591 7.3686479 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1480675965 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004970 0.005823 -0.009504 Rot= 0.999999 -0.001493 0.000859 0.000179 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142113243 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002494302 0.003252001 -0.004694770 2 6 -0.004017599 -0.005733871 0.005981563 3 6 0.001514297 0.007295812 0.002055892 4 6 -0.000060619 -0.004572165 -0.002770852 5 1 -0.000299008 -0.000160861 0.000267631 6 1 0.000061603 0.000002675 -0.000039350 7 1 0.000304992 0.000138650 -0.000244561 8 1 0.001252190 0.000280867 -0.001212255 9 1 -0.000196852 0.001331922 0.000597551 10 1 0.000331691 -0.001069007 -0.000877774 11 1 -0.001384995 -0.000766024 0.000936925 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295812 RMS 0.002599690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004858353 RMS 0.001271143 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.01379 0.04290 0.04486 0.05363 Eigenvalues --- 0.05467 0.05512 0.08175 0.11162 0.14943 Eigenvalues --- 0.15540 0.15635 0.16128 0.16641 0.17052 Eigenvalues --- 0.21372 0.29743 0.31476 0.33979 0.34027 Eigenvalues --- 0.34149 0.34200 0.34239 0.34565 0.34759 Eigenvalues --- 0.351721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43494126D-04 EMin= 2.86745644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01727661 RMS(Int)= 0.00029369 Iteration 2 RMS(Cart)= 0.00028173 RMS(Int)= 0.00006544 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006544 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 -0.00005 0.00000 -0.00051 -0.00051 2.07188 R2 2.90382 0.00034 0.00000 0.00240 0.00240 2.90622 R3 2.07243 0.00060 0.00000 -0.00003 -0.00003 2.07240 R4 2.07179 -0.00062 0.00000 -0.00019 -0.00019 2.07160 R5 2.89620 0.00027 0.00000 0.00018 0.00018 2.89638 R6 2.07436 -0.00040 0.00000 -0.00025 -0.00025 2.07411 R7 2.07590 0.00030 0.00000 -0.00011 -0.00011 2.07579 R8 2.07272 -0.00018 0.00000 -0.00006 -0.00006 2.07266 R9 2.07161 0.00004 0.00000 0.00005 0.00005 2.07165 R10 2.07392 0.00014 0.00000 0.00000 0.00000 2.07392 A1 1.94684 0.00013 0.00000 0.00114 0.00097 1.94781 A2 1.83341 0.00196 0.00000 0.02087 0.02070 1.85411 A3 1.91501 -0.00189 0.00000 -0.02048 -0.02064 1.89437 A4 1.92686 0.00130 0.00000 0.01205 0.01198 1.93884 A5 1.96002 -0.00128 0.00000 -0.01092 -0.01098 1.94904 A6 1.87622 -0.00002 0.00000 -0.00068 -0.00063 1.87559 A7 1.97473 0.00054 0.00000 0.00075 0.00066 1.97538 A8 1.91424 0.00079 0.00000 0.00247 0.00237 1.91661 A9 1.90718 -0.00108 0.00000 -0.00036 -0.00047 1.90671 A10 1.94381 -0.00284 0.00000 -0.02182 -0.02179 1.92202 A11 1.86939 0.00258 0.00000 0.02055 0.02057 1.88996 A12 1.84943 0.00002 0.00000 -0.00097 -0.00084 1.84859 A13 1.93405 -0.00070 0.00000 -0.00064 -0.00064 1.93341 A14 1.94685 0.00008 0.00000 0.00009 0.00009 1.94694 A15 1.94458 0.00067 0.00000 0.00053 0.00053 1.94511 A16 1.88124 0.00020 0.00000 0.00009 0.00009 1.88133 A17 1.87558 0.00001 0.00000 0.00004 0.00004 1.87562 A18 1.87845 -0.00026 0.00000 -0.00011 -0.00011 1.87834 D1 1.50796 -0.00486 0.00000 0.00000 -0.00000 1.50796 D2 -0.67392 -0.00213 0.00000 0.02619 0.02621 -0.64771 D3 -2.69419 -0.00199 0.00000 0.02617 0.02616 -2.66803 D4 -2.74366 -0.00153 0.00000 0.03405 0.03410 -2.70956 D5 1.35764 0.00119 0.00000 0.06024 0.06031 1.41795 D6 -0.66263 0.00133 0.00000 0.06022 0.06026 -0.60237 D7 -0.65009 -0.00152 0.00000 0.03421 0.03415 -0.61594 D8 -2.83197 0.00121 0.00000 0.06040 0.06036 -2.77161 D9 1.43094 0.00135 0.00000 0.06038 0.06031 1.49125 D10 1.04810 0.00056 0.00000 0.01100 0.01100 1.05910 D11 -3.13902 0.00039 0.00000 0.01074 0.01074 -3.12828 D12 -1.03931 0.00057 0.00000 0.01103 0.01102 -1.02829 D13 -3.06928 -0.00020 0.00000 -0.00218 -0.00211 -3.07140 D14 -0.97321 -0.00037 0.00000 -0.00244 -0.00237 -0.97558 D15 1.12649 -0.00019 0.00000 -0.00216 -0.00209 1.12440 D16 -1.05457 -0.00018 0.00000 -0.00292 -0.00299 -1.05757 D17 1.04150 -0.00035 0.00000 -0.00318 -0.00325 1.03825 D18 3.14120 -0.00016 0.00000 -0.00290 -0.00297 3.13824 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.060960 0.001800 NO RMS Displacement 0.017291 0.001200 NO Predicted change in Energy=-1.752058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408483 -0.640525 0.377584 2 6 0 0.005989 0.087763 1.084610 3 6 0 1.407350 -0.324450 1.565680 4 6 0 2.528722 0.151092 0.635331 5 1 0 2.536797 1.245511 0.563516 6 1 0 3.513577 -0.168238 0.995746 7 1 0 2.402298 -0.244727 -0.380440 8 1 0 1.453585 -1.414384 1.686406 9 1 0 -0.699932 0.137703 1.922382 10 1 0 0.016489 1.073022 0.604083 11 1 0 1.585930 0.097072 2.564204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096392 0.000000 3 C 2.192880 1.537907 0.000000 4 C 3.052910 2.563209 1.532698 0.000000 5 H 3.502339 2.831415 2.178248 1.096803 0.000000 6 H 3.998466 3.518040 2.187560 1.096271 1.771894 7 H 2.937984 2.828289 2.187159 1.097473 1.769167 8 H 2.403991 2.171206 1.097574 2.170574 3.083711 9 H 1.754133 1.096668 2.186655 3.475756 3.681056 10 H 1.779928 1.096245 2.193648 2.676237 2.526530 11 H 3.050088 2.164600 1.098463 2.147632 2.495158 6 7 8 9 10 6 H 0.000000 7 H 1.770502 0.000000 8 H 2.504687 2.557344 0.000000 9 H 4.325033 3.882406 2.665013 0.000000 10 H 3.731454 2.897902 3.069830 1.768047 0.000000 11 H 2.499255 3.074770 1.752867 2.374606 2.694011 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4886632 8.2997593 7.3644345 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1345441211 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002836 -0.004055 0.006167 Rot= 1.000000 0.000214 -0.000354 -0.000673 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142290724 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001558963 0.001912615 -0.002928388 2 6 -0.002119697 -0.003370004 0.003158947 3 6 0.000723404 0.003851868 0.001263991 4 6 -0.000171392 -0.002362414 -0.001430368 5 1 0.000001775 -0.000004493 -0.000005225 6 1 0.000000902 0.000001959 0.000003365 7 1 -0.000006574 -0.000001705 0.000000099 8 1 0.000012576 0.000020356 -0.000054057 9 1 0.000010033 0.000051363 0.000007924 10 1 0.000011054 -0.000049794 -0.000025605 11 1 -0.000021044 -0.000049750 0.000009316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851868 RMS 0.001404751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788954 RMS 0.000669945 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 25 out of 101 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= -1.77D-04 DEPred=-1.75D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.3673D+00 4.3145D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.01357 0.04300 0.04451 0.05364 Eigenvalues --- 0.05472 0.05512 0.08172 0.11180 0.14950 Eigenvalues --- 0.15521 0.15641 0.16106 0.16638 0.17085 Eigenvalues --- 0.21354 0.29741 0.31486 0.33970 0.34025 Eigenvalues --- 0.34148 0.34200 0.34235 0.34565 0.34763 Eigenvalues --- 0.351691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.31285128D-08 EMin= 2.86804352D-03 Quartic linear search produced a step of 0.03695. Iteration 1 RMS(Cart)= 0.00068840 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07188 0.00003 -0.00002 0.00008 0.00006 2.07194 R2 2.90622 0.00004 0.00009 0.00010 0.00019 2.90641 R3 2.07240 0.00000 -0.00000 -0.00007 -0.00007 2.07233 R4 2.07160 -0.00003 -0.00001 -0.00002 -0.00003 2.07157 R5 2.89638 0.00001 0.00001 -0.00002 -0.00001 2.89637 R6 2.07411 -0.00003 -0.00001 -0.00002 -0.00003 2.07408 R7 2.07579 -0.00001 -0.00000 -0.00009 -0.00009 2.07571 R8 2.07266 -0.00000 -0.00000 0.00001 0.00000 2.07266 R9 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 R10 2.07392 0.00000 0.00000 -0.00001 -0.00001 2.07392 A1 1.94781 -0.00001 0.00004 -0.00010 -0.00007 1.94773 A2 1.85411 0.00105 0.00076 0.00010 0.00086 1.85497 A3 1.89437 -0.00100 -0.00076 -0.00001 -0.00078 1.89359 A4 1.93884 0.00056 0.00044 -0.00001 0.00043 1.93926 A5 1.94904 -0.00055 -0.00041 0.00002 -0.00039 1.94865 A6 1.87559 0.00001 -0.00002 0.00001 -0.00001 1.87558 A7 1.97538 0.00006 0.00002 0.00016 0.00018 1.97556 A8 1.91661 0.00002 0.00009 -0.00040 -0.00032 1.91629 A9 1.90671 -0.00004 -0.00002 0.00034 0.00032 1.90703 A10 1.92202 -0.00104 -0.00080 -0.00002 -0.00082 1.92120 A11 1.88996 0.00102 0.00076 -0.00006 0.00070 1.89066 A12 1.84859 -0.00000 -0.00003 -0.00002 -0.00005 1.84854 A13 1.93341 0.00001 -0.00002 0.00024 0.00021 1.93362 A14 1.94694 -0.00000 0.00000 -0.00004 -0.00004 1.94690 A15 1.94511 -0.00001 0.00002 -0.00024 -0.00022 1.94489 A16 1.88133 -0.00000 0.00000 -0.00001 -0.00000 1.88133 A17 1.87562 -0.00000 0.00000 -0.00001 -0.00001 1.87561 A18 1.87834 0.00001 -0.00000 0.00007 0.00006 1.87840 D1 1.50796 -0.00279 -0.00000 0.00000 0.00000 1.50796 D2 -0.64771 -0.00149 0.00097 0.00021 0.00118 -0.64653 D3 -2.66803 -0.00148 0.00097 0.00027 0.00124 -2.66680 D4 -2.70956 -0.00111 0.00126 0.00006 0.00132 -2.70824 D5 1.41795 0.00018 0.00223 0.00027 0.00250 1.42045 D6 -0.60237 0.00020 0.00223 0.00033 0.00256 -0.59981 D7 -0.61594 -0.00110 0.00126 0.00007 0.00133 -0.61460 D8 -2.77161 0.00020 0.00223 0.00029 0.00251 -2.76910 D9 1.49125 0.00021 0.00223 0.00034 0.00257 1.49382 D10 1.05910 0.00047 0.00041 -0.00015 0.00026 1.05935 D11 -3.12828 0.00047 0.00040 -0.00003 0.00037 -3.12791 D12 -1.02829 0.00047 0.00041 -0.00014 0.00027 -1.02802 D13 -3.07140 -0.00024 -0.00008 -0.00057 -0.00065 -3.07205 D14 -0.97558 -0.00024 -0.00009 -0.00045 -0.00054 -0.97612 D15 1.12440 -0.00024 -0.00008 -0.00056 -0.00063 1.12377 D16 -1.05757 -0.00023 -0.00011 -0.00064 -0.00075 -1.05832 D17 1.03825 -0.00023 -0.00012 -0.00052 -0.00064 1.03761 D18 3.13824 -0.00023 -0.00011 -0.00063 -0.00074 3.13750 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-2.530135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408563 -0.640921 0.377981 2 6 0 0.005788 0.087616 1.084874 3 6 0 1.407397 -0.324249 1.565838 4 6 0 2.528722 0.151306 0.635451 5 1 0 2.537004 1.245720 0.563543 6 1 0 3.513563 -0.168185 0.995768 7 1 0 2.402024 -0.244560 -0.380264 8 1 0 1.453923 -1.414277 1.685433 9 1 0 -0.700031 0.138927 1.922600 10 1 0 0.016664 1.072244 0.603097 11 1 0 1.585831 0.096221 2.564780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096426 0.000000 3 C 2.192942 1.538007 0.000000 4 C 3.053123 2.563442 1.532692 0.000000 5 H 3.502887 2.831969 2.178397 1.096805 0.000000 6 H 3.998527 3.518218 2.187527 1.096273 1.771895 7 H 2.937931 2.828235 2.186995 1.097469 1.769160 8 H 2.403406 2.171047 1.097556 2.169955 3.083389 9 H 1.754697 1.096630 2.187022 3.475882 3.681090 10 H 1.779446 1.096230 2.193445 2.675745 2.526613 11 H 3.050094 2.164886 1.098416 2.148113 2.496203 6 7 8 9 10 6 H 0.000000 7 H 1.770541 0.000000 8 H 2.504097 2.556215 0.000000 9 H 4.325241 3.882394 2.666122 0.000000 10 H 3.731107 2.896708 3.069194 1.767998 0.000000 11 H 2.499572 3.074993 1.752785 2.374739 2.695015 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4905106 8.2988283 7.3637707 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1330883646 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000097 -0.000099 0.000245 Rot= 1.000000 0.000010 -0.000010 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142290982 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001528123 0.001883563 -0.002838626 2 6 -0.002001854 -0.003279080 0.003030437 3 6 0.000670616 0.003697857 0.001212637 4 6 -0.000190397 -0.002298654 -0.001404659 5 1 0.000000171 -0.000001106 -0.000002253 6 1 -0.000002327 0.000000173 -0.000000251 7 1 0.000000729 0.000000112 -0.000001022 8 1 -0.000002479 -0.000000518 -0.000000505 9 1 0.000000489 0.000001064 0.000001478 10 1 -0.000003586 -0.000002467 0.000001364 11 1 0.000000516 -0.000000944 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697857 RMS 0.001357043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711689 RMS 0.000651149 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-07 DEPred=-2.53D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.19D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00286 0.01347 0.04300 0.04452 0.05364 Eigenvalues --- 0.05472 0.05512 0.08169 0.11184 0.14916 Eigenvalues --- 0.15522 0.15672 0.16101 0.16644 0.17091 Eigenvalues --- 0.21255 0.29743 0.31467 0.33958 0.34018 Eigenvalues --- 0.34142 0.34202 0.34220 0.34565 0.34772 Eigenvalues --- 0.351721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.01621931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01255 -0.01255 Iteration 1 RMS(Cart)= 0.00005344 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07194 0.00000 0.00000 0.00000 0.00000 2.07195 R2 2.90641 -0.00000 0.00000 -0.00000 0.00000 2.90641 R3 2.07233 0.00000 -0.00000 0.00000 0.00000 2.07233 R4 2.07157 -0.00000 -0.00000 -0.00001 -0.00001 2.07157 R5 2.89637 0.00000 -0.00000 -0.00000 -0.00000 2.89637 R6 2.07408 0.00000 -0.00000 0.00000 0.00000 2.07408 R7 2.07571 0.00000 -0.00000 0.00000 0.00000 2.07571 R8 2.07266 -0.00000 0.00000 -0.00000 -0.00000 2.07266 R9 2.07166 -0.00000 0.00000 -0.00001 -0.00001 2.07165 R10 2.07392 0.00000 -0.00000 0.00000 0.00000 2.07392 A1 1.94773 -0.00001 -0.00000 -0.00001 -0.00001 1.94773 A2 1.85497 0.00101 0.00001 -0.00001 0.00000 1.85498 A3 1.89359 -0.00097 -0.00001 0.00001 -0.00000 1.89359 A4 1.93926 0.00053 0.00001 -0.00002 -0.00002 1.93925 A5 1.94865 -0.00052 -0.00000 0.00004 0.00004 1.94868 A6 1.87558 0.00000 -0.00000 -0.00001 -0.00001 1.87557 A7 1.97556 0.00001 0.00000 0.00003 0.00003 1.97560 A8 1.91629 0.00003 -0.00000 -0.00003 -0.00003 1.91626 A9 1.90703 -0.00003 0.00000 0.00000 0.00000 1.90703 A10 1.92120 -0.00098 -0.00001 0.00000 -0.00001 1.92119 A11 1.89066 0.00099 0.00001 -0.00000 0.00000 1.89066 A12 1.84854 -0.00001 -0.00000 -0.00001 -0.00001 1.84853 A13 1.93362 0.00000 0.00000 0.00001 0.00002 1.93364 A14 1.94690 -0.00000 -0.00000 -0.00002 -0.00002 1.94688 A15 1.94489 0.00000 -0.00000 0.00001 0.00001 1.94490 A16 1.88133 0.00000 -0.00000 0.00000 0.00000 1.88133 A17 1.87561 -0.00000 -0.00000 -0.00001 -0.00001 1.87560 A18 1.87840 -0.00000 0.00000 -0.00000 -0.00000 1.87840 D1 1.50796 -0.00271 0.00000 0.00000 0.00000 1.50796 D2 -0.64653 -0.00147 0.00001 -0.00001 0.00001 -0.64652 D3 -2.66680 -0.00146 0.00002 0.00001 0.00003 -2.66677 D4 -2.70824 -0.00110 0.00002 -0.00003 -0.00001 -2.70825 D5 1.42045 0.00015 0.00003 -0.00004 -0.00001 1.42045 D6 -0.59981 0.00015 0.00003 -0.00001 0.00002 -0.59979 D7 -0.61460 -0.00108 0.00002 -0.00003 -0.00001 -0.61462 D8 -2.76910 0.00016 0.00003 -0.00004 -0.00001 -2.76910 D9 1.49382 0.00017 0.00003 -0.00001 0.00002 1.49384 D10 1.05935 0.00045 0.00000 -0.00010 -0.00009 1.05926 D11 -3.12791 0.00045 0.00000 -0.00010 -0.00009 -3.12800 D12 -1.02802 0.00045 0.00000 -0.00010 -0.00010 -1.02811 D13 -3.07205 -0.00023 -0.00001 -0.00011 -0.00011 -3.07216 D14 -0.97612 -0.00023 -0.00001 -0.00011 -0.00011 -0.97623 D15 1.12377 -0.00023 -0.00001 -0.00011 -0.00012 1.12365 D16 -1.05832 -0.00022 -0.00001 -0.00011 -0.00012 -1.05844 D17 1.03761 -0.00022 -0.00001 -0.00011 -0.00012 1.03748 D18 3.13750 -0.00022 -0.00001 -0.00012 -0.00013 3.13737 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.090255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 -DE/DX = 0.0 ! ! R2 R(2,3) 1.538 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0962 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.597 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.2821 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.495 -DE/DX = -0.001 ! ! A4 A(3,2,9) 111.1117 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.6492 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.4627 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1915 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7953 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2645 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0767 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.3268 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.9137 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7885 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5493 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.434 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7921 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4646 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6246 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 86.3998 -DE/DX = -0.0027 ! ! D2 D(1,2,3,8) -37.0435 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -152.7963 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -155.1707 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) 81.386 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -34.3668 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) -35.2143 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -158.6575 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) 85.5897 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6965 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.2159 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.901 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -176.0152 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.9276 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.3873 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.6372 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.4504 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7653 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00628131 RMS(Int)= 0.00731258 Iteration 2 RMS(Cart)= 0.00005322 RMS(Int)= 0.00731240 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00731240 Iteration 1 RMS(Cart)= 0.00391234 RMS(Int)= 0.00455523 Iteration 2 RMS(Cart)= 0.00243704 RMS(Int)= 0.00506196 Iteration 3 RMS(Cart)= 0.00151803 RMS(Int)= 0.00579541 Iteration 4 RMS(Cart)= 0.00094557 RMS(Int)= 0.00636077 Iteration 5 RMS(Cart)= 0.00058899 RMS(Int)= 0.00674406 Iteration 6 RMS(Cart)= 0.00036688 RMS(Int)= 0.00699279 Iteration 7 RMS(Cart)= 0.00022853 RMS(Int)= 0.00715116 Iteration 8 RMS(Cart)= 0.00014235 RMS(Int)= 0.00725105 Iteration 9 RMS(Cart)= 0.00008867 RMS(Int)= 0.00731373 Iteration 10 RMS(Cart)= 0.00005523 RMS(Int)= 0.00735295 Iteration 11 RMS(Cart)= 0.00003440 RMS(Int)= 0.00737744 Iteration 12 RMS(Cart)= 0.00002143 RMS(Int)= 0.00739273 Iteration 13 RMS(Cart)= 0.00001335 RMS(Int)= 0.00740226 Iteration 14 RMS(Cart)= 0.00000831 RMS(Int)= 0.00740819 Iteration 15 RMS(Cart)= 0.00000518 RMS(Int)= 0.00741190 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00741420 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00741564 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00741653 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00741709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.432370 -0.656561 0.404321 2 6 0 0.007581 0.089923 1.076301 3 6 0 1.406099 -0.333784 1.555991 4 6 0 2.532265 0.154963 0.638357 5 1 0 2.536727 1.250038 0.576853 6 1 0 3.515713 -0.164081 1.002840 7 1 0 2.414546 -0.231747 -0.381964 8 1 0 1.439450 -1.423234 1.684987 9 1 0 -0.685458 0.150034 1.924072 10 1 0 0.014160 1.070844 0.586945 11 1 0 1.593609 0.093446 2.550399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096519 0.000000 3 C 2.193285 1.538012 0.000000 4 C 3.082597 2.563211 1.532702 0.000000 5 H 3.532764 2.826994 2.178422 1.096810 0.000000 6 H 4.023447 3.518083 2.187521 1.096270 1.771895 7 H 2.983897 2.832576 2.187017 1.097478 1.769165 8 H 2.394076 2.170343 1.097567 2.186409 3.094893 9 H 1.739049 1.096645 2.178112 3.465086 3.661623 10 H 1.793507 1.096229 2.202163 2.679987 2.528943 11 H 3.045119 2.165285 1.098423 2.130907 2.474280 6 7 8 9 10 6 H 0.000000 7 H 1.770545 0.000000 8 H 2.522234 2.577351 0.000000 9 H 4.312444 3.882471 2.654725 0.000000 10 H 3.736159 2.897823 3.075316 1.767841 0.000000 11 H 2.481078 3.062424 1.753004 2.364240 2.702797 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5209114 8.2915398 7.3594005 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1242182676 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005046 0.005654 -0.009858 Rot= 0.999998 -0.001505 0.000874 0.000163 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141646852 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002567440 0.003108901 -0.005043097 2 6 -0.004121014 -0.005575638 0.006415975 3 6 0.001538739 0.007373051 0.002160571 4 6 -0.000056606 -0.004663183 -0.002917813 5 1 -0.000297812 -0.000163266 0.000260514 6 1 0.000056137 0.000007154 -0.000035825 7 1 0.000305200 0.000141722 -0.000240172 8 1 0.001267843 0.000294181 -0.001215343 9 1 -0.000166916 0.001379951 0.000542585 10 1 0.000294594 -0.001110393 -0.000851755 11 1 -0.001387605 -0.000792479 0.000924360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007373051 RMS 0.002661705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005019359 RMS 0.001307432 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.01345 0.04287 0.04491 0.05363 Eigenvalues --- 0.05464 0.05510 0.08169 0.11153 0.14915 Eigenvalues --- 0.15536 0.15683 0.16127 0.16649 0.17074 Eigenvalues --- 0.21262 0.29745 0.31445 0.33959 0.34018 Eigenvalues --- 0.34141 0.34202 0.34220 0.34566 0.34770 Eigenvalues --- 0.351761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.54962638D-04 EMin= 2.85845908D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01736248 RMS(Int)= 0.00030094 Iteration 2 RMS(Cart)= 0.00028795 RMS(Int)= 0.00006810 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006810 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07212 -0.00006 0.00000 -0.00035 -0.00035 2.07177 R2 2.90642 0.00036 0.00000 0.00256 0.00256 2.90898 R3 2.07236 0.00060 0.00000 -0.00006 -0.00006 2.07230 R4 2.07157 -0.00061 0.00000 -0.00036 -0.00036 2.07121 R5 2.89639 0.00027 0.00000 0.00015 0.00015 2.89654 R6 2.07410 -0.00040 0.00000 -0.00023 -0.00023 2.07387 R7 2.07572 0.00029 0.00000 -0.00012 -0.00012 2.07559 R8 2.07267 -0.00018 0.00000 -0.00009 -0.00009 2.07258 R9 2.07165 0.00004 0.00000 -0.00010 -0.00010 2.07155 R10 2.07393 0.00014 0.00000 0.00003 0.00003 2.07397 A1 1.94811 0.00013 0.00000 0.00131 0.00113 1.94924 A2 1.83124 0.00203 0.00000 0.02123 0.02105 1.85229 A3 1.91560 -0.00195 0.00000 -0.02132 -0.02147 1.89413 A4 1.92691 0.00135 0.00000 0.01209 0.01202 1.93894 A5 1.96090 -0.00130 0.00000 -0.01020 -0.01026 1.95064 A6 1.87532 -0.00003 0.00000 -0.00112 -0.00107 1.87424 A7 1.97528 0.00053 0.00000 0.00167 0.00156 1.97684 A8 1.91531 0.00081 0.00000 0.00178 0.00167 1.91698 A9 1.90755 -0.00107 0.00000 0.00014 0.00000 1.90756 A10 1.94396 -0.00291 0.00000 -0.02268 -0.02264 1.92132 A11 1.86769 0.00264 0.00000 0.02096 0.02097 1.88866 A12 1.84885 0.00002 0.00000 -0.00124 -0.00111 1.84775 A13 1.93364 -0.00070 0.00000 -0.00005 -0.00005 1.93359 A14 1.94688 0.00008 0.00000 -0.00042 -0.00042 1.94646 A15 1.94490 0.00067 0.00000 0.00062 0.00062 1.94552 A16 1.88132 0.00020 0.00000 0.00010 0.00010 1.88142 A17 1.87560 0.00001 0.00000 -0.00018 -0.00018 1.87543 A18 1.87840 -0.00026 0.00000 -0.00007 -0.00007 1.87833 D1 1.57079 -0.00502 0.00000 0.00000 0.00000 1.57079 D2 -0.61251 -0.00222 0.00000 0.02721 0.02723 -0.58529 D3 -2.63290 -0.00208 0.00000 0.02762 0.02761 -2.60529 D4 -2.68271 -0.00159 0.00000 0.03463 0.03469 -2.64802 D5 1.41717 0.00121 0.00000 0.06184 0.06191 1.47908 D6 -0.60322 0.00135 0.00000 0.06225 0.06230 -0.54092 D7 -0.58965 -0.00157 0.00000 0.03474 0.03469 -0.55496 D8 -2.77296 0.00123 0.00000 0.06195 0.06192 -2.71104 D9 1.48984 0.00136 0.00000 0.06236 0.06230 1.55214 D10 1.04881 0.00058 0.00000 0.00866 0.00866 1.05747 D11 -3.13846 0.00041 0.00000 0.00847 0.00847 -3.12999 D12 -1.03857 0.00060 0.00000 0.00851 0.00851 -1.03006 D13 -3.06662 -0.00021 0.00000 -0.00547 -0.00540 -3.07202 D14 -0.97070 -0.00039 0.00000 -0.00566 -0.00559 -0.97629 D15 1.12919 -0.00020 0.00000 -0.00562 -0.00555 1.12364 D16 -1.05351 -0.00019 0.00000 -0.00671 -0.00679 -1.06030 D17 1.04241 -0.00036 0.00000 -0.00690 -0.00698 1.03543 D18 -3.14089 -0.00018 0.00000 -0.00686 -0.00694 3.13536 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.062510 0.001800 NO RMS Displacement 0.017372 0.001200 NO Predicted change in Energy=-1.812772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.435313 -0.663175 0.414070 2 6 0 0.004480 0.085870 1.082993 3 6 0 1.407147 -0.331569 1.560398 4 6 0 2.530623 0.158224 0.639895 5 1 0 2.537147 1.253462 0.582496 6 1 0 3.514644 -0.164318 0.999560 7 1 0 2.408502 -0.224219 -0.381536 8 1 0 1.455154 -1.422886 1.665825 9 1 0 -0.687374 0.183112 1.928238 10 1 0 0.022723 1.050043 0.562093 11 1 0 1.584589 0.075295 2.565069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096332 0.000000 3 C 2.195151 1.539365 0.000000 4 C 3.085850 2.565730 1.532783 0.000000 5 H 3.540817 2.833403 2.178421 1.096760 0.000000 6 H 4.024155 3.520058 2.187249 1.096217 1.771876 7 H 2.985457 2.832017 2.187543 1.097496 1.769024 8 H 2.391216 2.172669 1.097447 2.170040 3.083366 9 H 1.752839 1.096611 2.187971 3.466403 3.654341 10 H 1.779558 1.096039 2.195927 2.662884 2.522721 11 H 3.041733 2.166427 1.098357 2.146661 2.495204 6 7 8 9 10 6 H 0.000000 7 H 1.770470 0.000000 8 H 2.503877 2.556826 0.000000 9 H 4.317419 3.883995 2.690449 0.000000 10 H 3.722843 2.864632 3.063570 1.766964 0.000000 11 H 2.496668 3.074252 1.752124 2.361989 2.720565 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5083257 8.2849074 7.3526438 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1048113401 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002985 -0.003356 0.006536 Rot= 1.000000 0.000192 -0.000395 -0.000625 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141830579 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001644824 0.001835777 -0.003095027 2 6 -0.002245327 -0.003321427 0.003396270 3 6 0.000728438 0.003829732 0.001311798 4 6 -0.000228463 -0.002402627 -0.001561982 5 1 -0.000010101 0.000017237 0.000028257 6 1 0.000052099 -0.000005094 -0.000001831 7 1 -0.000022672 -0.000007069 0.000021611 8 1 0.000035473 0.000013602 -0.000037872 9 1 0.000008323 0.000048672 0.000012592 10 1 0.000084415 0.000010584 -0.000062944 11 1 -0.000047008 -0.000019387 -0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829732 RMS 0.001440433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880242 RMS 0.000692191 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.81D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.3673D+00 4.4411D-01 Trust test= 1.01D+00 RLast= 1.48D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.01328 0.04299 0.04429 0.05361 Eigenvalues --- 0.05468 0.05510 0.08168 0.11195 0.14899 Eigenvalues --- 0.15527 0.15623 0.16104 0.16647 0.17131 Eigenvalues --- 0.21277 0.29742 0.31475 0.33966 0.34018 Eigenvalues --- 0.34143 0.34200 0.34232 0.34564 0.34777 Eigenvalues --- 0.351721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.94568487D-07 EMin= 2.85964351D-03 Quartic linear search produced a step of 0.03945. Iteration 1 RMS(Cart)= 0.00131205 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07177 -0.00003 -0.00001 -0.00008 -0.00010 2.07167 R2 2.90898 -0.00000 0.00010 0.00004 0.00014 2.90912 R3 2.07230 0.00001 -0.00000 -0.00005 -0.00006 2.07224 R4 2.07121 0.00004 -0.00001 0.00020 0.00018 2.07140 R5 2.89654 -0.00001 0.00001 -0.00004 -0.00004 2.89650 R6 2.07387 -0.00002 -0.00001 -0.00002 -0.00003 2.07384 R7 2.07559 -0.00002 -0.00000 -0.00012 -0.00012 2.07547 R8 2.07258 0.00002 -0.00000 0.00005 0.00004 2.07262 R9 2.07155 0.00005 -0.00000 0.00014 0.00013 2.07168 R10 2.07397 -0.00002 0.00000 -0.00005 -0.00005 2.07392 A1 1.94924 -0.00004 0.00004 -0.00037 -0.00034 1.94891 A2 1.85229 0.00110 0.00083 0.00039 0.00121 1.85350 A3 1.89413 -0.00098 -0.00085 0.00012 -0.00073 1.89340 A4 1.93894 0.00060 0.00047 0.00031 0.00078 1.93972 A5 1.95064 -0.00067 -0.00040 -0.00067 -0.00108 1.94957 A6 1.87424 0.00005 -0.00004 0.00029 0.00025 1.87450 A7 1.97684 -0.00006 0.00006 -0.00061 -0.00055 1.97629 A8 1.91698 0.00008 0.00007 0.00003 0.00010 1.91708 A9 1.90756 -0.00003 0.00000 0.00010 0.00010 1.90766 A10 1.92132 -0.00104 -0.00089 0.00038 -0.00051 1.92081 A11 1.88866 0.00109 0.00083 -0.00008 0.00075 1.88941 A12 1.84775 -0.00001 -0.00004 0.00022 0.00018 1.84793 A13 1.93359 -0.00004 -0.00000 -0.00017 -0.00017 1.93343 A14 1.94646 0.00004 -0.00002 0.00041 0.00040 1.94686 A15 1.94552 -0.00004 0.00002 -0.00046 -0.00044 1.94508 A16 1.88142 -0.00000 0.00000 0.00000 0.00001 1.88143 A17 1.87543 0.00003 -0.00001 0.00016 0.00015 1.87558 A18 1.87833 0.00000 -0.00000 0.00006 0.00006 1.87839 D1 1.57079 -0.00288 0.00000 0.00000 0.00000 1.57079 D2 -0.58529 -0.00155 0.00107 -0.00008 0.00099 -0.58430 D3 -2.60529 -0.00156 0.00109 -0.00043 0.00066 -2.60463 D4 -2.64802 -0.00113 0.00137 0.00045 0.00183 -2.64620 D5 1.47908 0.00020 0.00244 0.00037 0.00282 1.48190 D6 -0.54092 0.00019 0.00246 0.00003 0.00249 -0.53843 D7 -0.55496 -0.00111 0.00137 0.00059 0.00196 -0.55300 D8 -2.71104 0.00022 0.00244 0.00051 0.00295 -2.70809 D9 1.55214 0.00021 0.00246 0.00016 0.00262 1.55476 D10 1.05747 0.00047 0.00034 0.00128 0.00162 1.05909 D11 -3.12999 0.00047 0.00033 0.00144 0.00178 -3.12821 D12 -1.03006 0.00048 0.00034 0.00149 0.00183 -1.02823 D13 -3.07202 -0.00025 -0.00021 0.00117 0.00096 -3.07105 D14 -0.97629 -0.00025 -0.00022 0.00134 0.00112 -0.97517 D15 1.12364 -0.00024 -0.00022 0.00139 0.00117 1.12481 D16 -1.06030 -0.00021 -0.00027 0.00159 0.00132 -1.05897 D17 1.03543 -0.00021 -0.00028 0.00176 0.00148 1.03691 D18 3.13536 -0.00021 -0.00027 0.00181 0.00153 3.13689 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003575 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-4.462133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.434691 -0.663940 0.414407 2 6 0 0.004536 0.085508 1.083167 3 6 0 1.407238 -0.331628 1.560978 4 6 0 2.530242 0.158460 0.640089 5 1 0 2.537162 1.253779 0.583871 6 1 0 3.514611 -0.164915 0.998268 7 1 0 2.406610 -0.222968 -0.381513 8 1 0 1.455791 -1.422968 1.665741 9 1 0 -0.687638 0.184872 1.927864 10 1 0 0.024216 1.048767 0.560427 11 1 0 1.584244 0.074873 2.565802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096281 0.000000 3 C 2.194940 1.539441 0.000000 4 C 3.085143 2.565314 1.532763 0.000000 5 H 3.540943 2.833435 2.178298 1.096782 0.000000 6 H 4.023296 3.520021 2.187568 1.096287 1.771954 7 H 2.983444 2.830266 2.187195 1.097471 1.769121 8 H 2.390792 2.172794 1.097431 2.169637 3.082983 9 H 1.753573 1.096582 2.188580 3.466096 3.653521 10 H 1.779124 1.096135 2.195300 2.660669 2.521404 11 H 3.041454 2.166518 1.098292 2.147154 2.495180 6 7 8 9 10 6 H 0.000000 7 H 1.770545 0.000000 8 H 2.503389 2.556424 0.000000 9 H 4.318031 3.882516 2.692239 0.000000 10 H 3.721234 2.860133 3.062777 1.767183 0.000000 11 H 2.498194 3.074355 1.752181 2.362311 2.720971 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4965576 8.2879232 7.3543768 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1079931927 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000109 -0.000390 0.000369 Rot= 1.000000 0.000016 -0.000005 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141831044 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001559824 0.001783895 -0.003023189 2 6 -0.002074455 -0.003162780 0.003231852 3 6 0.000677749 0.003723015 0.001278843 4 6 -0.000194985 -0.002344293 -0.001497408 5 1 0.000003467 0.000003995 0.000003356 6 1 0.000000982 0.000001941 -0.000000785 7 1 -0.000002292 -0.000000980 0.000002835 8 1 0.000009206 0.000001215 0.000005603 9 1 0.000006453 -0.000006291 -0.000006011 10 1 0.000012490 0.000000454 0.000002144 11 1 0.000001559 -0.000000170 0.000002759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723015 RMS 0.001384311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792808 RMS 0.000670484 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 26 out of 101 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= -4.65D-07 DEPred=-4.46D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.93D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00281 0.01363 0.04293 0.04412 0.05371 Eigenvalues --- 0.05468 0.05511 0.08183 0.11197 0.14637 Eigenvalues --- 0.15288 0.15531 0.16106 0.16637 0.17072 Eigenvalues --- 0.21111 0.29749 0.31578 0.33964 0.34023 Eigenvalues --- 0.34138 0.34197 0.34205 0.34599 0.34802 Eigenvalues --- 0.351781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.77023311D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05345 -0.05345 Iteration 1 RMS(Cart)= 0.00012947 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07167 -0.00000 -0.00001 0.00000 -0.00000 2.07167 R2 2.90912 0.00001 0.00001 0.00004 0.00005 2.90917 R3 2.07224 -0.00001 -0.00000 -0.00002 -0.00003 2.07221 R4 2.07140 -0.00000 0.00001 -0.00001 -0.00000 2.07139 R5 2.89650 0.00001 -0.00000 0.00003 0.00003 2.89653 R6 2.07384 -0.00000 -0.00000 -0.00000 -0.00000 2.07384 R7 2.07547 0.00000 -0.00001 0.00002 0.00001 2.07548 R8 2.07262 0.00000 0.00000 0.00001 0.00001 2.07263 R9 2.07168 0.00000 0.00001 -0.00001 0.00000 2.07168 R10 2.07392 -0.00000 -0.00000 -0.00000 -0.00001 2.07391 A1 1.94891 -0.00001 -0.00002 0.00003 0.00001 1.94892 A2 1.85350 0.00104 0.00006 -0.00006 0.00000 1.85350 A3 1.89340 -0.00099 -0.00004 0.00009 0.00005 1.89344 A4 1.93972 0.00055 0.00004 -0.00003 0.00001 1.93973 A5 1.94957 -0.00056 -0.00006 -0.00006 -0.00012 1.94945 A6 1.87450 0.00002 0.00001 0.00005 0.00006 1.87456 A7 1.97629 -0.00001 -0.00003 -0.00008 -0.00011 1.97618 A8 1.91708 0.00005 0.00001 0.00010 0.00010 1.91718 A9 1.90766 -0.00002 0.00001 0.00001 0.00001 1.90767 A10 1.92081 -0.00101 -0.00003 0.00003 0.00000 1.92081 A11 1.88941 0.00103 0.00004 -0.00002 0.00002 1.88943 A12 1.84793 -0.00001 0.00001 -0.00004 -0.00003 1.84790 A13 1.93343 0.00000 -0.00001 0.00001 -0.00000 1.93342 A14 1.94686 0.00000 0.00002 0.00000 0.00002 1.94688 A15 1.94508 -0.00000 -0.00002 0.00000 -0.00002 1.94506 A16 1.88143 -0.00000 0.00000 -0.00003 -0.00003 1.88140 A17 1.87558 0.00000 0.00001 0.00002 0.00003 1.87561 A18 1.87839 0.00000 0.00000 -0.00000 0.00000 1.87839 D1 1.57079 -0.00279 0.00000 0.00000 0.00000 1.57079 D2 -0.58430 -0.00151 0.00005 -0.00006 -0.00001 -0.58430 D3 -2.60463 -0.00151 0.00004 -0.00008 -0.00004 -2.60467 D4 -2.64620 -0.00113 0.00010 -0.00008 0.00001 -2.64618 D5 1.48190 0.00016 0.00015 -0.00014 0.00001 1.48191 D6 -0.53843 0.00015 0.00013 -0.00016 -0.00003 -0.53846 D7 -0.55300 -0.00112 0.00010 -0.00009 0.00002 -0.55298 D8 -2.70809 0.00017 0.00016 -0.00015 0.00001 -2.70808 D9 1.55476 0.00017 0.00014 -0.00016 -0.00003 1.55474 D10 1.05909 0.00046 0.00009 0.00015 0.00024 1.05933 D11 -3.12821 0.00046 0.00010 0.00011 0.00021 -3.12800 D12 -1.02823 0.00046 0.00010 0.00012 0.00021 -1.02802 D13 -3.07105 -0.00024 0.00005 0.00025 0.00030 -3.07075 D14 -0.97517 -0.00024 0.00006 0.00021 0.00027 -0.97489 D15 1.12481 -0.00024 0.00006 0.00021 0.00028 1.12509 D16 -1.05897 -0.00022 0.00007 0.00021 0.00028 -1.05869 D17 1.03691 -0.00022 0.00008 0.00017 0.00025 1.03717 D18 3.13689 -0.00022 0.00008 0.00017 0.00026 3.13714 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-5.244686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5394 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6641 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1977 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.4836 -DE/DX = -0.001 ! ! A4 A(3,2,9) 111.1377 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.7018 -DE/DX = -0.0006 ! ! A6 A(9,2,10) 107.4009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2331 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8406 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 109.3006 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.054 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2552 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.8785 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7771 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5467 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4449 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7979 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4627 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 89.9998 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) -33.4778 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -149.2342 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -151.6158 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) 84.9066 -DE/DX = 0.0002 ! ! D6 D(9,2,3,11) -30.8499 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) -31.6846 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -155.1622 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) 89.0813 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6813 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.2331 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.9134 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.9585 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.8729 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.4468 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.6748 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.4108 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7305 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629732 RMS(Int)= 0.00731135 Iteration 2 RMS(Cart)= 0.00005328 RMS(Int)= 0.00731117 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00731117 Iteration 1 RMS(Cart)= 0.00392091 RMS(Int)= 0.00455312 Iteration 2 RMS(Cart)= 0.00244153 RMS(Int)= 0.00505972 Iteration 3 RMS(Cart)= 0.00152033 RMS(Int)= 0.00579269 Iteration 4 RMS(Cart)= 0.00094670 RMS(Int)= 0.00635748 Iteration 5 RMS(Cart)= 0.00058951 RMS(Int)= 0.00674026 Iteration 6 RMS(Cart)= 0.00036709 RMS(Int)= 0.00698857 Iteration 7 RMS(Cart)= 0.00022859 RMS(Int)= 0.00714662 Iteration 8 RMS(Cart)= 0.00014234 RMS(Int)= 0.00724628 Iteration 9 RMS(Cart)= 0.00008864 RMS(Int)= 0.00730880 Iteration 10 RMS(Cart)= 0.00005519 RMS(Int)= 0.00734790 Iteration 11 RMS(Cart)= 0.00003437 RMS(Int)= 0.00737231 Iteration 12 RMS(Cart)= 0.00002140 RMS(Int)= 0.00738754 Iteration 13 RMS(Cart)= 0.00001333 RMS(Int)= 0.00739704 Iteration 14 RMS(Cart)= 0.00000830 RMS(Int)= 0.00740295 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.00740664 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00740893 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00741036 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00741125 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00741180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458251 -0.678155 0.441679 2 6 0 0.006312 0.087386 1.074257 3 6 0 1.405962 -0.341186 1.550998 4 6 0 2.533703 0.162084 0.643053 5 1 0 2.536654 1.257918 0.597307 6 1 0 3.516732 -0.160784 1.005348 7 1 0 2.419048 -0.210099 -0.382999 8 1 0 1.441691 -1.432061 1.665415 9 1 0 -0.672578 0.195620 1.928591 10 1 0 0.021281 1.046682 0.544121 11 1 0 1.591768 0.072436 2.551330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096369 0.000000 3 C 2.195319 1.539472 0.000000 4 C 3.114216 2.565000 1.532790 0.000000 5 H 3.569601 2.828473 2.178331 1.096793 0.000000 6 H 4.047948 3.519856 2.187609 1.096289 1.771939 7 H 3.029524 2.834323 2.187207 1.097475 1.769155 8 H 2.382369 2.172211 1.097441 2.186095 3.094477 9 H 1.737908 1.096582 2.179694 3.454558 3.633176 10 H 1.793183 1.096138 2.203933 2.665439 2.524788 11 H 3.035883 2.166942 1.098304 2.129976 2.473132 6 7 8 9 10 6 H 0.000000 7 H 1.770552 0.000000 8 H 2.521434 2.577677 0.000000 9 H 4.304617 3.881521 2.681183 0.000000 10 H 3.726779 2.861527 3.069044 1.767061 0.000000 11 H 2.479907 3.061782 1.752393 2.351646 2.728456 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5259701 8.2815603 7.3498360 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0994308744 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005112 0.005269 -0.010123 Rot= 0.999998 -0.001499 0.000898 0.000126 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141174745 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002580785 0.002883540 -0.005286365 2 6 -0.004152636 -0.005267563 0.006739899 3 6 0.001532842 0.007307047 0.002231456 4 6 -0.000056195 -0.004673753 -0.003024189 5 1 -0.000294835 -0.000163246 0.000255774 6 1 0.000053653 0.000012403 -0.000031816 7 1 0.000302352 0.000144195 -0.000234017 8 1 0.001289515 0.000308379 -0.001218695 9 1 -0.000132999 0.001418849 0.000479740 10 1 0.000269467 -0.001153187 -0.000822170 11 1 -0.001391950 -0.000816665 0.000910384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307047 RMS 0.002676607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005088949 RMS 0.001323448 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.01362 0.04277 0.04451 0.05370 Eigenvalues --- 0.05461 0.05509 0.08181 0.11167 0.14647 Eigenvalues --- 0.15306 0.15535 0.16133 0.16642 0.17056 Eigenvalues --- 0.21106 0.29751 0.31555 0.33965 0.34022 Eigenvalues --- 0.34137 0.34197 0.34205 0.34600 0.34801 Eigenvalues --- 0.351831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.62453381D-04 EMin= 2.81348254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01821599 RMS(Int)= 0.00032293 Iteration 2 RMS(Cart)= 0.00030611 RMS(Int)= 0.00007186 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007186 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07184 -0.00006 0.00000 -0.00045 -0.00045 2.07139 R2 2.90918 0.00037 0.00000 0.00336 0.00336 2.91255 R3 2.07224 0.00060 0.00000 -0.00053 -0.00053 2.07171 R4 2.07140 -0.00061 0.00000 -0.00030 -0.00030 2.07110 R5 2.89655 0.00026 0.00000 0.00062 0.00062 2.89717 R6 2.07386 -0.00039 0.00000 -0.00026 -0.00026 2.07361 R7 2.07549 0.00029 0.00000 -0.00000 -0.00000 2.07549 R8 2.07264 -0.00017 0.00000 0.00009 0.00009 2.07273 R9 2.07169 0.00003 0.00000 -0.00002 -0.00002 2.07166 R10 2.07393 0.00014 0.00000 -0.00010 -0.00010 2.07383 A1 1.94930 0.00013 0.00000 0.00188 0.00169 1.95099 A2 1.82979 0.00205 0.00000 0.02129 0.02108 1.85087 A3 1.91539 -0.00197 0.00000 -0.02090 -0.02107 1.89433 A4 1.92738 0.00137 0.00000 0.01259 0.01252 1.93990 A5 1.96166 -0.00132 0.00000 -0.01239 -0.01246 1.94921 A6 1.87431 -0.00004 0.00000 -0.00026 -0.00020 1.87411 A7 1.97586 0.00051 0.00000 -0.00046 -0.00056 1.97530 A8 1.91623 0.00083 0.00000 0.00391 0.00378 1.92001 A9 1.90818 -0.00107 0.00000 0.00030 0.00019 1.90837 A10 1.94354 -0.00293 0.00000 -0.02279 -0.02275 1.92080 A11 1.86647 0.00267 0.00000 0.02125 0.02127 1.88774 A12 1.84822 0.00001 0.00000 -0.00149 -0.00136 1.84686 A13 1.93343 -0.00069 0.00000 -0.00011 -0.00011 1.93331 A14 1.94688 0.00008 0.00000 0.00006 0.00006 1.94694 A15 1.94506 0.00066 0.00000 0.00012 0.00012 1.94518 A16 1.88139 0.00019 0.00000 -0.00048 -0.00048 1.88091 A17 1.87561 0.00001 0.00000 0.00039 0.00039 1.87600 A18 1.87839 -0.00025 0.00000 0.00002 0.00002 1.87841 D1 1.63362 -0.00509 0.00000 0.00000 -0.00000 1.63362 D2 -0.55029 -0.00225 0.00000 0.02731 0.02733 -0.52296 D3 -2.57080 -0.00212 0.00000 0.02673 0.02673 -2.54407 D4 -2.62065 -0.00161 0.00000 0.03539 0.03546 -2.58519 D5 1.47862 0.00123 0.00000 0.06270 0.06279 1.54141 D6 -0.54189 0.00136 0.00000 0.06213 0.06219 -0.47970 D7 -0.52804 -0.00159 0.00000 0.03549 0.03543 -0.49261 D8 -2.71195 0.00125 0.00000 0.06280 0.06276 -2.64919 D9 1.55072 0.00138 0.00000 0.06223 0.06216 1.61288 D10 1.04887 0.00059 0.00000 0.01211 0.01210 1.06097 D11 -3.13846 0.00042 0.00000 0.01146 0.01145 -3.12701 D12 -1.03848 0.00060 0.00000 0.01162 0.01161 -1.02688 D13 -3.06520 -0.00022 0.00000 -0.00094 -0.00086 -3.06607 D14 -0.96935 -0.00039 0.00000 -0.00159 -0.00151 -0.97086 D15 1.13063 -0.00021 0.00000 -0.00143 -0.00135 1.12928 D16 -1.05376 -0.00020 0.00000 -0.00236 -0.00243 -1.05619 D17 1.04209 -0.00037 0.00000 -0.00301 -0.00308 1.03902 D18 -3.14111 -0.00018 0.00000 -0.00285 -0.00292 3.13915 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.064691 0.001800 NO RMS Displacement 0.018231 0.001200 NO Predicted change in Energy=-1.851461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460958 -0.684553 0.451137 2 6 0 0.003440 0.083201 1.080733 3 6 0 1.407050 -0.339582 1.556753 4 6 0 2.531063 0.165497 0.644646 5 1 0 2.537350 1.261624 0.605569 6 1 0 3.515296 -0.162270 0.999152 7 1 0 2.409156 -0.200406 -0.382772 8 1 0 1.459181 -1.431790 1.648631 9 1 0 -0.674596 0.229853 1.929637 10 1 0 0.032683 1.023738 0.518857 11 1 0 1.582657 0.054527 2.566758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096130 0.000000 3 C 2.197918 1.541253 0.000000 4 C 3.116443 2.566285 1.533117 0.000000 5 H 3.577891 2.834636 2.178575 1.096842 0.000000 6 H 4.047678 3.521369 2.187935 1.096276 1.771655 7 H 3.027765 2.830150 2.187543 1.097422 1.769403 8 H 2.383126 2.176439 1.097305 2.169848 3.083003 9 H 1.751496 1.096302 2.190102 3.454213 3.624128 10 H 1.779473 1.095979 2.196532 2.644674 2.517432 11 H 3.032895 2.168644 1.098303 2.146229 2.492946 6 7 8 9 10 6 H 0.000000 7 H 1.770513 0.000000 8 H 2.502221 2.558389 0.000000 9 H 4.309844 3.878387 2.719012 0.000000 10 H 3.710242 2.821186 3.056289 1.766578 0.000000 11 H 2.497895 3.073730 1.751383 2.351989 2.745121 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4650327 8.2821045 7.3465362 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0806258594 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.13D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003234 -0.003827 0.006943 Rot= 1.000000 0.000218 -0.000390 -0.000654 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141364322 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001694333 0.001651962 -0.003266254 2 6 -0.001943315 -0.003230988 0.003644481 3 6 0.000737876 0.003995459 0.001211868 4 6 -0.000143962 -0.002405016 -0.001407949 5 1 -0.000054853 -0.000048705 -0.000031877 6 1 0.000026741 -0.000027950 0.000009496 7 1 -0.000009991 0.000004599 -0.000012956 8 1 -0.000098904 0.000005097 -0.000145153 9 1 -0.000056070 0.000147738 0.000121975 10 1 -0.000077840 -0.000042752 -0.000075679 11 1 -0.000074016 -0.000049444 -0.000047951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995459 RMS 0.001452614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902026 RMS 0.000700746 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 27 out of 101 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= -1.90D-04 DEPred=-1.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.3673D+00 4.4728D-01 Trust test= 1.02D+00 RLast= 1.49D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.01308 0.04303 0.04414 0.05370 Eigenvalues --- 0.05468 0.05514 0.08165 0.11268 0.14695 Eigenvalues --- 0.15323 0.15560 0.16114 0.16638 0.17022 Eigenvalues --- 0.21054 0.29750 0.31637 0.33948 0.34023 Eigenvalues --- 0.34135 0.34196 0.34201 0.34566 0.34811 Eigenvalues --- 0.351781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93116759D-06 EMin= 2.81622807D-03 Quartic linear search produced a step of 0.05097. Iteration 1 RMS(Cart)= 0.00144040 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 0.00000 -0.00002 0.00006 0.00004 2.07142 R2 2.91255 -0.00019 0.00017 -0.00059 -0.00041 2.91213 R3 2.07171 0.00015 -0.00003 0.00032 0.00029 2.07200 R4 2.07110 0.00000 -0.00002 0.00012 0.00011 2.07121 R5 2.89717 -0.00009 0.00003 -0.00046 -0.00043 2.89674 R6 2.07361 -0.00002 -0.00001 -0.00002 -0.00003 2.07358 R7 2.07549 -0.00007 -0.00000 -0.00033 -0.00033 2.07516 R8 2.07273 -0.00005 0.00000 -0.00012 -0.00012 2.07261 R9 2.07166 0.00004 -0.00000 0.00009 0.00009 2.07175 R10 2.07383 0.00001 -0.00001 0.00004 0.00003 2.07386 A1 1.95099 -0.00016 0.00009 -0.00095 -0.00087 1.95012 A2 1.85087 0.00117 0.00107 0.00067 0.00174 1.85261 A3 1.89433 -0.00106 -0.00107 -0.00049 -0.00157 1.89276 A4 1.93990 0.00059 0.00064 0.00008 0.00071 1.94061 A5 1.94921 -0.00043 -0.00063 0.00103 0.00039 1.94960 A6 1.87411 -0.00006 -0.00001 -0.00036 -0.00036 1.87375 A7 1.97530 0.00027 -0.00003 0.00115 0.00111 1.97641 A8 1.92001 -0.00013 0.00019 -0.00184 -0.00165 1.91836 A9 1.90837 -0.00012 0.00001 0.00015 0.00015 1.90853 A10 1.92080 -0.00109 -0.00116 0.00009 -0.00107 1.91973 A11 1.88774 0.00101 0.00108 -0.00009 0.00100 1.88874 A12 1.84686 0.00007 -0.00007 0.00053 0.00047 1.84733 A13 1.93331 -0.00003 -0.00001 0.00006 0.00005 1.93337 A14 1.94694 0.00000 0.00000 0.00001 0.00002 1.94696 A15 1.94518 -0.00001 0.00001 -0.00041 -0.00040 1.94478 A16 1.88091 0.00004 -0.00002 0.00050 0.00047 1.88138 A17 1.87600 -0.00001 0.00002 -0.00027 -0.00025 1.87574 A18 1.87841 0.00000 0.00000 0.00013 0.00013 1.87855 D1 1.63362 -0.00290 -0.00000 0.00000 0.00000 1.63362 D2 -0.52296 -0.00158 0.00139 0.00045 0.00184 -0.52112 D3 -2.54407 -0.00152 0.00136 0.00076 0.00212 -2.54195 D4 -2.58519 -0.00114 0.00181 0.00028 0.00209 -2.58310 D5 1.54141 0.00018 0.00320 0.00073 0.00393 1.54534 D6 -0.47970 0.00024 0.00317 0.00104 0.00421 -0.47549 D7 -0.49261 -0.00111 0.00181 0.00057 0.00238 -0.49023 D8 -2.64919 0.00021 0.00320 0.00102 0.00422 -2.64498 D9 1.61288 0.00027 0.00317 0.00133 0.00450 1.61737 D10 1.06097 0.00048 0.00062 -0.00230 -0.00168 1.05929 D11 -3.12701 0.00051 0.00058 -0.00162 -0.00103 -3.12804 D12 -1.02688 0.00051 0.00059 -0.00172 -0.00113 -1.02800 D13 -3.06607 -0.00031 -0.00004 -0.00380 -0.00384 -3.06991 D14 -0.97086 -0.00028 -0.00008 -0.00312 -0.00319 -0.97405 D15 1.12928 -0.00028 -0.00007 -0.00322 -0.00329 1.12599 D16 -1.05619 -0.00025 -0.00012 -0.00317 -0.00330 -1.05949 D17 1.03902 -0.00022 -0.00016 -0.00249 -0.00265 1.03637 D18 3.13915 -0.00022 -0.00015 -0.00259 -0.00275 3.13641 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005446 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-1.390307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460492 -0.685038 0.452135 2 6 0 0.003289 0.083284 1.081525 3 6 0 1.407134 -0.339096 1.556498 4 6 0 2.531400 0.165724 0.644945 5 1 0 2.536985 1.261750 0.604656 6 1 0 3.515562 -0.161511 1.000284 7 1 0 2.409958 -0.201139 -0.382204 8 1 0 1.458520 -1.431542 1.645749 9 1 0 -0.674349 0.231790 1.930623 10 1 0 0.031780 1.022748 0.517707 11 1 0 1.582534 0.052871 2.567183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096149 0.000000 3 C 2.197116 1.541034 0.000000 4 C 3.116470 2.566855 1.532888 0.000000 5 H 3.577444 2.834748 2.178365 1.096780 0.000000 6 H 4.047660 3.521731 2.187780 1.096323 1.771950 7 H 3.028161 2.831157 2.187064 1.097438 1.769201 8 H 2.380039 2.175027 1.097289 2.168857 3.082334 9 H 1.752779 1.096456 2.190538 3.454586 3.623765 10 H 1.778528 1.096036 2.196658 2.645521 2.518082 11 H 3.031813 2.168437 1.098129 2.146645 2.494770 6 7 8 9 10 6 H 0.000000 7 H 1.770651 0.000000 8 H 2.502204 2.555722 0.000000 9 H 4.309939 3.879374 2.719735 0.000000 10 H 3.711077 2.821962 3.054768 1.766512 0.000000 11 H 2.497545 3.073765 1.751543 2.351753 2.746972 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4889880 8.2794041 7.3460135 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0837505924 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.13D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000036 0.000297 0.000467 Rot= 1.000000 -0.000012 -0.000033 -0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141365835 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001556167 0.001628037 -0.003110949 2 6 -0.001990894 -0.002995428 0.003356564 3 6 0.000669739 0.003669265 0.001246221 4 6 -0.000186455 -0.002315670 -0.001483979 5 1 -0.000000783 0.000000648 -0.000010387 6 1 -0.000010776 -0.000001713 -0.000005668 7 1 0.000015324 0.000006340 -0.000010920 8 1 -0.000025477 -0.000014609 0.000001963 9 1 -0.000000209 0.000017311 0.000007579 10 1 -0.000027498 0.000006921 -0.000008289 11 1 0.000000862 -0.000001104 0.000017864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669265 RMS 0.001370914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778412 RMS 0.000666961 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-06 DEPred=-1.39D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.3673D+00 3.9106D-02 Trust test= 1.09D+00 RLast= 1.30D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00278 0.01315 0.04311 0.04420 0.05382 Eigenvalues --- 0.05466 0.05513 0.08082 0.11204 0.14222 Eigenvalues --- 0.15193 0.15553 0.16129 0.16623 0.16925 Eigenvalues --- 0.20671 0.29672 0.31639 0.33978 0.34029 Eigenvalues --- 0.34157 0.34184 0.34207 0.34535 0.34977 Eigenvalues --- 0.351711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.97987368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09317 -0.09317 Iteration 1 RMS(Cart)= 0.00025096 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07142 -0.00001 0.00000 -0.00004 -0.00003 2.07139 R2 2.91213 -0.00002 -0.00004 -0.00003 -0.00007 2.91206 R3 2.07200 0.00001 0.00003 -0.00000 0.00002 2.07202 R4 2.07121 0.00001 0.00001 0.00003 0.00004 2.07124 R5 2.89674 0.00000 -0.00004 0.00001 -0.00003 2.89671 R6 2.07358 0.00001 -0.00000 0.00004 0.00004 2.07362 R7 2.07516 0.00002 -0.00003 0.00007 0.00004 2.07520 R8 2.07261 0.00000 -0.00001 0.00001 0.00000 2.07262 R9 2.07175 -0.00001 0.00001 -0.00004 -0.00003 2.07172 R10 2.07386 0.00001 0.00000 0.00002 0.00002 2.07388 A1 1.95012 -0.00003 -0.00008 -0.00002 -0.00010 1.95002 A2 1.85261 0.00105 0.00016 -0.00001 0.00015 1.85276 A3 1.89276 -0.00100 -0.00015 -0.00002 -0.00016 1.89259 A4 1.94061 0.00054 0.00007 -0.00007 -0.00001 1.94061 A5 1.94960 -0.00050 0.00004 0.00023 0.00027 1.94986 A6 1.87375 -0.00001 -0.00003 -0.00012 -0.00015 1.87359 A7 1.97641 0.00004 0.00010 0.00011 0.00022 1.97663 A8 1.91836 0.00001 -0.00015 -0.00013 -0.00028 1.91808 A9 1.90853 -0.00003 0.00001 0.00000 0.00002 1.90855 A10 1.91973 -0.00100 -0.00010 0.00017 0.00007 1.91980 A11 1.88874 0.00101 0.00009 -0.00008 0.00002 1.88875 A12 1.84733 -0.00000 0.00004 -0.00010 -0.00005 1.84728 A13 1.93337 0.00001 0.00000 0.00005 0.00005 1.93342 A14 1.94696 -0.00001 0.00000 -0.00009 -0.00009 1.94687 A15 1.94478 0.00003 -0.00004 0.00020 0.00016 1.94494 A16 1.88138 0.00000 0.00004 -0.00001 0.00003 1.88141 A17 1.87574 -0.00002 -0.00002 -0.00007 -0.00009 1.87566 A18 1.87855 -0.00001 0.00001 -0.00009 -0.00007 1.87848 D1 1.63362 -0.00278 0.00000 0.00000 0.00000 1.63362 D2 -0.52112 -0.00151 0.00017 -0.00021 -0.00003 -0.52115 D3 -2.54195 -0.00149 0.00020 -0.00002 0.00018 -2.54178 D4 -2.58310 -0.00112 0.00019 -0.00008 0.00011 -2.58299 D5 1.54534 0.00015 0.00037 -0.00029 0.00008 1.54542 D6 -0.47549 0.00017 0.00039 -0.00010 0.00029 -0.47521 D7 -0.49023 -0.00110 0.00022 -0.00013 0.00010 -0.49014 D8 -2.64498 0.00016 0.00039 -0.00033 0.00006 -2.64491 D9 1.61737 0.00018 0.00042 -0.00015 0.00027 1.61765 D10 1.05929 0.00047 -0.00016 -0.00017 -0.00033 1.05896 D11 -3.12804 0.00047 -0.00010 -0.00021 -0.00031 -3.12835 D12 -1.02800 0.00047 -0.00011 -0.00025 -0.00035 -1.02836 D13 -3.06991 -0.00025 -0.00036 -0.00013 -0.00048 -3.07039 D14 -0.97405 -0.00024 -0.00030 -0.00017 -0.00046 -0.97452 D15 1.12599 -0.00025 -0.00031 -0.00020 -0.00051 1.12548 D16 -1.05949 -0.00022 -0.00031 -0.00019 -0.00050 -1.05999 D17 1.03637 -0.00022 -0.00025 -0.00023 -0.00048 1.03589 D18 3.13641 -0.00023 -0.00026 -0.00027 -0.00053 3.13588 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.663433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0965 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7335 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1466 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.4471 -DE/DX = -0.001 ! ! A4 A(3,2,9) 111.189 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.7037 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.3577 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2402 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.914 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3505 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9924 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2168 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.8443 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7737 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5526 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4275 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7951 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4722 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.633 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 93.5998 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) -29.8579 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -145.6432 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -148.0009 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) 88.5414 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -27.2438 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) -28.0884 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -151.5461 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) 92.6687 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6926 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.2237 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.9003 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.8927 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.809 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.5143 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7042 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3795 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7028 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00631371 RMS(Int)= 0.00731037 Iteration 2 RMS(Cart)= 0.00005340 RMS(Int)= 0.00731020 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00731020 Iteration 1 RMS(Cart)= 0.00392967 RMS(Int)= 0.00455112 Iteration 2 RMS(Cart)= 0.00244617 RMS(Int)= 0.00505759 Iteration 3 RMS(Cart)= 0.00152273 RMS(Int)= 0.00579011 Iteration 4 RMS(Cart)= 0.00094791 RMS(Int)= 0.00635435 Iteration 5 RMS(Cart)= 0.00059008 RMS(Int)= 0.00673663 Iteration 6 RMS(Cart)= 0.00036733 RMS(Int)= 0.00698454 Iteration 7 RMS(Cart)= 0.00022867 RMS(Int)= 0.00714229 Iteration 8 RMS(Cart)= 0.00014235 RMS(Int)= 0.00724172 Iteration 9 RMS(Cart)= 0.00008862 RMS(Int)= 0.00730408 Iteration 10 RMS(Cart)= 0.00005517 RMS(Int)= 0.00734307 Iteration 11 RMS(Cart)= 0.00003434 RMS(Int)= 0.00736741 Iteration 12 RMS(Cart)= 0.00002138 RMS(Int)= 0.00738259 Iteration 13 RMS(Cart)= 0.00001331 RMS(Int)= 0.00739204 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00739793 Iteration 15 RMS(Cart)= 0.00000516 RMS(Int)= 0.00740160 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00740389 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00740531 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00740619 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00740675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.483769 -0.697704 0.480454 2 6 0 0.004988 0.084826 1.072457 3 6 0 1.405875 -0.348568 1.546126 4 6 0 2.534967 0.169299 0.647959 5 1 0 2.536150 1.265664 0.617586 6 1 0 3.517698 -0.156992 1.008041 7 1 0 2.423244 -0.188693 -0.383435 8 1 0 1.444324 -1.440754 1.644943 9 1 0 -0.658658 0.242152 1.931000 10 1 0 0.027584 1.020125 0.501449 11 1 0 1.589917 0.050484 2.552522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096222 0.000000 3 C 2.197341 1.540999 0.000000 4 C 3.145237 2.566735 1.532885 0.000000 5 H 3.604654 2.829853 2.178405 1.096786 0.000000 6 H 4.072156 3.521613 2.187701 1.096306 1.771959 7 H 3.075081 2.835912 2.187191 1.097458 1.769165 8 H 2.371856 2.174126 1.097321 2.185349 3.093904 9 H 1.737239 1.096483 2.181599 3.442491 3.602698 10 H 1.792445 1.096059 2.205529 2.651856 2.523228 11 H 3.025462 2.168818 1.098156 2.129459 2.473054 6 7 8 9 10 6 H 0.000000 7 H 1.770604 0.000000 8 H 2.520430 2.576870 0.000000 9 H 4.295710 3.878190 2.708604 0.000000 10 H 3.717948 2.825500 3.061153 1.766292 0.000000 11 H 2.478873 3.061288 1.751767 2.340751 2.754630 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5263947 8.2722845 7.3405601 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0747782409 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005178 0.005059 -0.010365 Rot= 0.999998 -0.001505 0.000911 0.000102 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140713614 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002536315 0.002594169 -0.005413106 2 6 -0.004083363 -0.004851968 0.006950516 3 6 0.001499908 0.007113376 0.002243502 4 6 -0.000060814 -0.004605626 -0.003067396 5 1 -0.000292887 -0.000162460 0.000249084 6 1 0.000051130 0.000016302 -0.000029739 7 1 0.000304371 0.000149223 -0.000231125 8 1 0.001304014 0.000319291 -0.001221433 9 1 -0.000098887 0.001460045 0.000413707 10 1 0.000237918 -0.001193187 -0.000794594 11 1 -0.001397705 -0.000839165 0.000900584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113376 RMS 0.002645927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061261 RMS 0.001317790 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.01311 0.04292 0.04461 0.05381 Eigenvalues --- 0.05457 0.05512 0.08083 0.11176 0.14232 Eigenvalues --- 0.15193 0.15560 0.16162 0.16623 0.16915 Eigenvalues --- 0.20650 0.29676 0.31617 0.33979 0.34028 Eigenvalues --- 0.34157 0.34184 0.34207 0.34535 0.34979 Eigenvalues --- 0.351731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.74176327D-04 EMin= 2.77975752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01809257 RMS(Int)= 0.00032933 Iteration 2 RMS(Cart)= 0.00031228 RMS(Int)= 0.00007282 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007282 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07156 -0.00006 0.00000 -0.00069 -0.00069 2.07087 R2 2.91207 0.00037 0.00000 0.00252 0.00252 2.91458 R3 2.07205 0.00059 0.00000 -0.00023 -0.00023 2.07183 R4 2.07125 -0.00060 0.00000 0.00005 0.00005 2.07130 R5 2.89673 0.00025 0.00000 0.00019 0.00019 2.89692 R6 2.07364 -0.00038 0.00000 0.00005 0.00005 2.07369 R7 2.07521 0.00029 0.00000 0.00018 0.00018 2.07539 R8 2.07263 -0.00017 0.00000 0.00006 0.00006 2.07269 R9 2.07172 0.00003 0.00000 -0.00025 -0.00025 2.07146 R10 2.07389 0.00014 0.00000 0.00009 0.00009 2.07399 A1 1.95040 0.00012 0.00000 0.00097 0.00077 1.95117 A2 1.82908 0.00204 0.00000 0.02264 0.02244 1.85152 A3 1.91452 -0.00196 0.00000 -0.02275 -0.02291 1.89161 A4 1.92826 0.00138 0.00000 0.01282 0.01274 1.94100 A5 1.96209 -0.00132 0.00000 -0.00992 -0.00998 1.95210 A6 1.87334 -0.00004 0.00000 -0.00169 -0.00164 1.87171 A7 1.97631 0.00048 0.00000 0.00161 0.00150 1.97781 A8 1.91714 0.00085 0.00000 0.00127 0.00116 1.91829 A9 1.90906 -0.00107 0.00000 0.00053 0.00039 1.90945 A10 1.94251 -0.00292 0.00000 -0.02249 -0.02246 1.92006 A11 1.86582 0.00267 0.00000 0.02140 0.02140 1.88722 A12 1.84760 0.00001 0.00000 -0.00166 -0.00152 1.84608 A13 1.93342 -0.00069 0.00000 0.00030 0.00030 1.93372 A14 1.94687 0.00007 0.00000 -0.00062 -0.00062 1.94625 A15 1.94494 0.00067 0.00000 0.00124 0.00124 1.94618 A16 1.88141 0.00019 0.00000 -0.00005 -0.00005 1.88136 A17 1.87566 0.00000 0.00000 -0.00043 -0.00043 1.87523 A18 1.87847 -0.00025 0.00000 -0.00049 -0.00049 1.87798 D1 1.69646 -0.00506 0.00000 0.00000 0.00000 1.69646 D2 -0.48713 -0.00223 0.00000 0.02746 0.02747 -0.45966 D3 -2.50790 -0.00211 0.00000 0.02844 0.02843 -2.47947 D4 -2.55748 -0.00159 0.00000 0.03672 0.03678 -2.52070 D5 1.54212 0.00124 0.00000 0.06417 0.06425 1.60637 D6 -0.47865 0.00136 0.00000 0.06516 0.06521 -0.41344 D7 -0.46521 -0.00157 0.00000 0.03680 0.03674 -0.42846 D8 -2.64880 0.00126 0.00000 0.06426 0.06421 -2.58458 D9 1.61362 0.00138 0.00000 0.06524 0.06517 1.67879 D10 1.04850 0.00058 0.00000 0.00856 0.00856 1.05706 D11 -3.13882 0.00041 0.00000 0.00828 0.00829 -3.13053 D12 -1.03882 0.00059 0.00000 0.00808 0.00809 -1.03074 D13 -3.06484 -0.00022 0.00000 -0.00620 -0.00613 -3.07097 D14 -0.96897 -0.00039 0.00000 -0.00648 -0.00641 -0.97538 D15 1.13102 -0.00020 0.00000 -0.00668 -0.00661 1.12442 D16 -1.05505 -0.00019 0.00000 -0.00758 -0.00766 -1.06271 D17 1.04082 -0.00037 0.00000 -0.00786 -0.00794 1.03288 D18 3.14081 -0.00018 0.00000 -0.00806 -0.00814 3.13267 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.066621 0.001800 NO RMS Displacement 0.018101 0.001200 NO Predicted change in Energy=-1.913544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486301 -0.703416 0.491273 2 6 0 0.001891 0.081331 1.080119 3 6 0 1.406954 -0.346388 1.550905 4 6 0 2.533113 0.172724 0.649611 5 1 0 2.536880 1.269227 0.623580 6 1 0 3.516365 -0.157311 1.004412 7 1 0 2.417210 -0.180464 -0.383028 8 1 0 1.459360 -1.439963 1.625229 9 1 0 -0.659387 0.277407 1.932337 10 1 0 0.034645 0.996067 0.477138 11 1 0 1.581591 0.030626 2.567525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095855 0.000000 3 C 2.198796 1.542331 0.000000 4 C 3.147944 2.569198 1.532984 0.000000 5 H 3.612264 2.836494 2.178733 1.096819 0.000000 6 H 4.072208 3.523381 2.187240 1.096172 1.771845 7 H 3.077053 2.836037 2.188206 1.097506 1.768950 8 H 2.369378 2.176165 1.097350 2.169224 3.082866 9 H 1.751753 1.096363 2.191889 3.442151 3.593422 10 H 1.777590 1.096085 2.199635 2.636283 2.521358 11 H 3.020896 2.170346 1.098250 2.145688 2.495122 6 7 8 9 10 6 H 0.000000 7 H 1.770217 0.000000 8 H 2.502375 2.556738 0.000000 9 H 4.299644 3.877630 2.744588 0.000000 10 H 3.705493 2.792979 3.046665 1.765151 0.000000 11 H 2.494392 3.073854 1.750856 2.342295 2.773956 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5028525 8.2653788 7.3344457 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0531769084 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003323 -0.002816 0.007401 Rot= 1.000000 0.000167 -0.000462 -0.000586 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140910819 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001480800 0.001361758 -0.003213852 2 6 -0.002139699 -0.002595422 0.003491164 3 6 0.000678950 0.003595699 0.001392222 4 6 -0.000176222 -0.002280504 -0.001606699 5 1 -0.000027776 -0.000023036 0.000047263 6 1 0.000111030 -0.000000855 0.000034677 7 1 -0.000102281 -0.000031928 0.000068654 8 1 0.000102063 0.000092183 -0.000122829 9 1 -0.000005198 0.000032793 0.000038917 10 1 0.000164623 -0.000095669 -0.000024077 11 1 -0.000086290 -0.000055018 -0.000105441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595699 RMS 0.001361245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802860 RMS 0.000676081 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 28 out of 101 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= -1.97D-04 DEPred=-1.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.3673D+00 4.6289D-01 Trust test= 1.03D+00 RLast= 1.54D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01277 0.04314 0.04399 0.05373 Eigenvalues --- 0.05459 0.05511 0.08086 0.11109 0.14176 Eigenvalues --- 0.15192 0.15563 0.16134 0.16687 0.16971 Eigenvalues --- 0.20664 0.29671 0.31660 0.33962 0.34024 Eigenvalues --- 0.34151 0.34198 0.34204 0.34540 0.34984 Eigenvalues --- 0.351761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.30757432D-06 EMin= 2.78042818D-03 Quartic linear search produced a step of 0.06023. Iteration 1 RMS(Cart)= 0.00170720 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07087 0.00009 -0.00004 0.00028 0.00024 2.07110 R2 2.91458 0.00001 0.00015 0.00010 0.00025 2.91484 R3 2.07183 0.00004 -0.00001 -0.00002 -0.00004 2.07179 R4 2.07130 -0.00006 0.00000 -0.00008 -0.00008 2.07122 R5 2.89692 -0.00008 0.00001 -0.00020 -0.00019 2.89673 R6 2.07369 -0.00010 0.00000 -0.00023 -0.00023 2.07346 R7 2.07539 -0.00013 0.00001 -0.00044 -0.00043 2.07497 R8 2.07269 -0.00002 0.00000 -0.00005 -0.00005 2.07264 R9 2.07146 0.00011 -0.00002 0.00034 0.00032 2.07178 R10 2.07399 -0.00004 0.00001 -0.00015 -0.00015 2.07384 A1 1.95117 -0.00001 0.00005 -0.00014 -0.00010 1.95107 A2 1.85152 0.00104 0.00135 0.00006 0.00140 1.85292 A3 1.89161 -0.00090 -0.00138 0.00058 -0.00082 1.89079 A4 1.94100 0.00058 0.00077 0.00024 0.00100 1.94199 A5 1.95210 -0.00077 -0.00060 -0.00144 -0.00205 1.95006 A6 1.87171 0.00011 -0.00010 0.00083 0.00074 1.87244 A7 1.97781 -0.00003 0.00009 -0.00070 -0.00062 1.97719 A8 1.91829 0.00012 0.00007 0.00035 0.00041 1.91870 A9 1.90945 -0.00006 0.00002 0.00005 0.00006 1.90951 A10 1.92006 -0.00108 -0.00135 -0.00021 -0.00156 1.91850 A11 1.88722 0.00107 0.00129 0.00005 0.00134 1.88856 A12 1.84608 0.00001 -0.00009 0.00055 0.00047 1.84654 A13 1.93372 -0.00006 0.00002 -0.00022 -0.00021 1.93351 A14 1.94625 0.00008 -0.00004 0.00074 0.00070 1.94695 A15 1.94618 -0.00016 0.00007 -0.00141 -0.00134 1.94484 A16 1.88136 -0.00000 -0.00000 0.00002 0.00002 1.88138 A17 1.87523 0.00009 -0.00003 0.00038 0.00036 1.87558 A18 1.87798 0.00006 -0.00003 0.00054 0.00051 1.87849 D1 1.69646 -0.00280 0.00000 0.00000 0.00000 1.69646 D2 -0.45966 -0.00146 0.00165 0.00052 0.00217 -0.45749 D3 -2.47947 -0.00150 0.00171 -0.00037 0.00134 -2.47813 D4 -2.52070 -0.00111 0.00222 0.00014 0.00236 -2.51834 D5 1.60637 0.00024 0.00387 0.00066 0.00453 1.61090 D6 -0.41344 0.00019 0.00393 -0.00023 0.00370 -0.40974 D7 -0.42846 -0.00108 0.00221 0.00039 0.00260 -0.42587 D8 -2.58458 0.00026 0.00387 0.00090 0.00477 -2.57982 D9 1.67879 0.00022 0.00393 0.00002 0.00394 1.68273 D10 1.05706 0.00043 0.00052 0.00049 0.00101 1.05807 D11 -3.13053 0.00044 0.00050 0.00086 0.00136 -3.12917 D12 -1.03074 0.00046 0.00049 0.00109 0.00158 -1.02916 D13 -3.07097 -0.00025 -0.00037 0.00028 -0.00009 -3.07106 D14 -0.97538 -0.00024 -0.00039 0.00065 0.00027 -0.97511 D15 1.12442 -0.00022 -0.00040 0.00088 0.00048 1.12490 D16 -1.06271 -0.00022 -0.00046 0.00085 0.00038 -1.06233 D17 1.03288 -0.00021 -0.00048 0.00122 0.00074 1.03362 D18 3.13267 -0.00019 -0.00049 0.00145 0.00095 3.13362 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005131 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-1.272150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486008 -0.704001 0.491621 2 6 0 0.001941 0.081084 1.080451 3 6 0 1.407078 -0.346413 1.551655 4 6 0 2.532648 0.173023 0.649980 5 1 0 2.536368 1.269520 0.624704 6 1 0 3.516549 -0.157321 1.003217 7 1 0 2.414495 -0.179792 -0.382450 8 1 0 1.460694 -1.439928 1.624220 9 1 0 -0.659634 0.279823 1.931798 10 1 0 0.037231 0.994283 0.475361 11 1 0 1.580961 0.029563 2.568545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095980 0.000000 3 C 2.198935 1.542465 0.000000 4 C 3.147465 2.568703 1.532886 0.000000 5 H 3.612098 2.836090 2.178479 1.096795 0.000000 6 H 4.071984 3.523531 2.187786 1.096341 1.771977 7 H 3.074364 2.833470 2.187101 1.097428 1.769100 8 H 2.369392 2.176493 1.097230 2.167911 3.081755 9 H 1.752759 1.096344 2.192710 3.441675 3.591994 10 H 1.777136 1.096044 2.198263 2.632882 2.518679 11 H 3.020611 2.170342 1.098025 2.146435 2.495759 6 7 8 9 10 6 H 0.000000 7 H 1.770621 0.000000 8 H 2.501452 2.554291 0.000000 9 H 4.300449 3.875210 2.747351 0.000000 10 H 3.702767 2.786697 3.044916 1.765583 0.000000 11 H 2.496333 3.073593 1.750890 2.342721 2.774024 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4924121 8.2692239 7.3370469 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0595778459 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000136 -0.000299 0.000558 Rot= 1.000000 0.000015 -0.000007 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140912129 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001448811 0.001384484 -0.003049605 2 6 -0.001920271 -0.002579660 0.003245436 3 6 0.000612246 0.003397406 0.001299334 4 6 -0.000148966 -0.002175574 -0.001498658 5 1 0.000005287 -0.000000724 0.000000829 6 1 -0.000012355 0.000003287 0.000003588 7 1 -0.000011086 -0.000006689 0.000003791 8 1 0.000010369 0.000006562 -0.000009587 9 1 0.000006254 -0.000013101 0.000004727 10 1 0.000008976 -0.000009858 0.000009427 11 1 0.000000735 -0.000006134 -0.000009282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397406 RMS 0.001288632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657429 RMS 0.000637698 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-06 DEPred=-1.27D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.3673D+00 3.2195D-02 Trust test= 1.03D+00 RLast= 1.07D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00278 0.01271 0.04314 0.04462 0.05399 Eigenvalues --- 0.05460 0.05511 0.08063 0.10958 0.13896 Eigenvalues --- 0.15114 0.15564 0.16109 0.16605 0.16964 Eigenvalues --- 0.20801 0.29678 0.31751 0.33912 0.34004 Eigenvalues --- 0.34136 0.34198 0.34288 0.34543 0.34986 Eigenvalues --- 0.351251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.43059075D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01357 -0.01357 Iteration 1 RMS(Cart)= 0.00009025 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07110 0.00000 0.00000 -0.00000 0.00000 2.07110 R2 2.91484 0.00001 0.00000 0.00006 0.00007 2.91490 R3 2.07179 -0.00000 -0.00000 -0.00001 -0.00001 2.07178 R4 2.07122 -0.00001 -0.00000 -0.00004 -0.00004 2.07118 R5 2.89673 0.00001 -0.00000 0.00007 0.00007 2.89681 R6 2.07346 -0.00001 -0.00000 -0.00002 -0.00002 2.07344 R7 2.07497 -0.00001 -0.00001 -0.00003 -0.00004 2.07493 R8 2.07264 -0.00000 -0.00000 -0.00000 -0.00000 2.07264 R9 2.07178 -0.00001 0.00000 -0.00003 -0.00003 2.07176 R10 2.07384 -0.00000 -0.00000 -0.00000 -0.00001 2.07383 A1 1.95107 -0.00001 -0.00000 -0.00005 -0.00005 1.95102 A2 1.85292 0.00099 0.00002 -0.00006 -0.00004 1.85288 A3 1.89079 -0.00093 -0.00001 0.00012 0.00011 1.89090 A4 1.94199 0.00051 0.00001 -0.00009 -0.00008 1.94191 A5 1.95006 -0.00053 -0.00003 -0.00001 -0.00003 1.95002 A6 1.87244 0.00002 0.00001 0.00010 0.00011 1.87255 A7 1.97719 -0.00001 -0.00001 -0.00011 -0.00012 1.97707 A8 1.91870 0.00005 0.00001 0.00005 0.00005 1.91876 A9 1.90951 -0.00002 0.00000 0.00009 0.00009 1.90960 A10 1.91850 -0.00097 -0.00002 -0.00011 -0.00013 1.91836 A11 1.88856 0.00098 0.00002 0.00006 0.00008 1.88864 A12 1.84654 -0.00001 0.00001 0.00004 0.00004 1.84659 A13 1.93351 0.00001 -0.00000 0.00008 0.00008 1.93359 A14 1.94695 -0.00001 0.00001 -0.00006 -0.00005 1.94691 A15 1.94484 -0.00002 -0.00002 -0.00012 -0.00014 1.94471 A16 1.88138 -0.00000 0.00000 -0.00001 -0.00001 1.88137 A17 1.87558 0.00001 0.00000 0.00006 0.00006 1.87565 A18 1.87849 0.00001 0.00001 0.00005 0.00006 1.87855 D1 1.69646 -0.00266 0.00000 0.00000 0.00000 1.69646 D2 -0.45749 -0.00143 0.00003 0.00019 0.00022 -0.45727 D3 -2.47813 -0.00143 0.00002 0.00007 0.00009 -2.47805 D4 -2.51834 -0.00108 0.00003 -0.00017 -0.00014 -2.51847 D5 1.61090 0.00015 0.00006 0.00002 0.00008 1.61098 D6 -0.40974 0.00014 0.00005 -0.00010 -0.00005 -0.40979 D7 -0.42587 -0.00107 0.00004 -0.00011 -0.00007 -0.42594 D8 -2.57982 0.00017 0.00006 0.00008 0.00014 -2.57967 D9 1.68273 0.00016 0.00005 -0.00004 0.00001 1.68274 D10 1.05807 0.00044 0.00001 0.00004 0.00005 1.05812 D11 -3.12917 0.00044 0.00002 0.00004 0.00006 -3.12911 D12 -1.02916 0.00044 0.00002 -0.00001 0.00001 -1.02915 D13 -3.07106 -0.00023 -0.00000 -0.00006 -0.00006 -3.07112 D14 -0.97511 -0.00023 0.00000 -0.00006 -0.00006 -0.97516 D15 1.12490 -0.00023 0.00001 -0.00011 -0.00011 1.12479 D16 -1.06233 -0.00021 0.00001 -0.00004 -0.00004 -1.06237 D17 1.03362 -0.00021 0.00001 -0.00004 -0.00003 1.03359 D18 3.13362 -0.00022 0.00001 -0.00009 -0.00008 3.13354 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.094376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.788 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1644 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.3343 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 111.2681 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.7302 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.2831 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2845 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9336 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4069 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9217 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2067 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.7991 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7821 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5521 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4312 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7951 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.463 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6297 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 97.1998 -DE/DX = -0.0027 ! ! D2 D(1,2,3,8) -26.2123 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) -141.9865 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) -144.29 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) 92.2979 -DE/DX = 0.0002 ! ! D6 D(9,2,3,11) -23.4763 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -24.4005 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -147.8126 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) 96.4132 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6228 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2881 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9667 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.9585 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.8694 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.452 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.8671 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.2219 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.5434 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00632943 RMS(Int)= 0.00730924 Iteration 2 RMS(Cart)= 0.00005354 RMS(Int)= 0.00730906 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00730906 Iteration 1 RMS(Cart)= 0.00393814 RMS(Int)= 0.00454916 Iteration 2 RMS(Cart)= 0.00245066 RMS(Int)= 0.00505550 Iteration 3 RMS(Cart)= 0.00152506 RMS(Int)= 0.00578758 Iteration 4 RMS(Cart)= 0.00094908 RMS(Int)= 0.00635129 Iteration 5 RMS(Cart)= 0.00059064 RMS(Int)= 0.00673310 Iteration 6 RMS(Cart)= 0.00036758 RMS(Int)= 0.00698062 Iteration 7 RMS(Cart)= 0.00022876 RMS(Int)= 0.00713808 Iteration 8 RMS(Cart)= 0.00014237 RMS(Int)= 0.00723730 Iteration 9 RMS(Cart)= 0.00008860 RMS(Int)= 0.00729951 Iteration 10 RMS(Cart)= 0.00005514 RMS(Int)= 0.00733840 Iteration 11 RMS(Cart)= 0.00003432 RMS(Int)= 0.00736266 Iteration 12 RMS(Cart)= 0.00002136 RMS(Int)= 0.00737779 Iteration 13 RMS(Cart)= 0.00001329 RMS(Int)= 0.00738721 Iteration 14 RMS(Cart)= 0.00000827 RMS(Int)= 0.00739308 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00739673 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00739901 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00740042 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00740131 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00740185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.508850 -0.715161 0.520657 2 6 0 0.003638 0.082247 1.070998 3 6 0 1.405839 -0.355913 1.541282 4 6 0 2.536063 0.176584 0.653064 5 1 0 2.535246 1.273275 0.637721 6 1 0 3.518619 -0.152744 1.010917 7 1 0 2.427306 -0.167428 -0.383366 8 1 0 1.447104 -1.449276 1.623546 9 1 0 -0.643559 0.289633 1.931300 10 1 0 0.032840 0.991084 0.459085 11 1 0 1.588075 0.027538 2.553896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096073 0.000000 3 C 2.199265 1.542504 0.000000 4 C 3.175568 2.568413 1.532935 0.000000 5 H 3.637870 2.831134 2.178586 1.096799 0.000000 6 H 4.095995 3.523340 2.187786 1.096327 1.771956 7 H 3.120622 2.837548 2.187051 1.097433 1.769151 8 H 2.362423 2.175883 1.097230 2.184282 3.093249 9 H 1.737144 1.096355 2.183776 3.428799 3.570112 10 H 1.791226 1.096026 2.206961 2.639538 2.524595 11 H 3.013760 2.170811 1.098012 2.129332 2.474009 6 7 8 9 10 6 H 0.000000 7 H 1.770651 0.000000 8 H 2.519422 2.575194 0.000000 9 H 4.285619 3.872570 2.736675 0.000000 10 H 3.709921 2.790222 3.051470 1.765493 0.000000 11 H 2.477960 3.061017 1.751115 2.331632 2.781260 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5249359 8.2636186 7.3317638 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0511212090 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005240 0.004686 -0.010615 Rot= 0.999998 -0.001494 0.000938 0.000066 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140280708 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002428667 0.002248102 -0.005401852 2 6 -0.003932288 -0.004307288 0.006999356 3 6 0.001426708 0.006773721 0.002243221 4 6 -0.000047657 -0.004442935 -0.003069078 5 1 -0.000290649 -0.000164960 0.000244407 6 1 0.000043416 0.000019457 -0.000023313 7 1 0.000298124 0.000149535 -0.000225586 8 1 0.001328225 0.000336713 -0.001233720 9 1 -0.000062459 0.001489269 0.000345146 10 1 0.000214812 -0.001240422 -0.000758965 11 1 -0.001406900 -0.000861193 0.000880384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999356 RMS 0.002564234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933270 RMS 0.001290194 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.01270 0.04300 0.04497 0.05399 Eigenvalues --- 0.05453 0.05511 0.08062 0.10934 0.13909 Eigenvalues --- 0.15111 0.15566 0.16135 0.16615 0.16951 Eigenvalues --- 0.20782 0.29682 0.31729 0.33913 0.34005 Eigenvalues --- 0.34135 0.34197 0.34288 0.34543 0.34988 Eigenvalues --- 0.351271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.92182692D-04 EMin= 2.78264288D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01908829 RMS(Int)= 0.00035794 Iteration 2 RMS(Cart)= 0.00033772 RMS(Int)= 0.00008075 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008075 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 -0.00006 0.00000 -0.00046 -0.00046 2.07081 R2 2.91491 0.00035 0.00000 0.00325 0.00325 2.91816 R3 2.07181 0.00059 0.00000 -0.00034 -0.00034 2.07147 R4 2.07119 -0.00060 0.00000 -0.00042 -0.00042 2.07077 R5 2.89683 0.00024 0.00000 0.00073 0.00073 2.89756 R6 2.07346 -0.00038 0.00000 -0.00032 -0.00032 2.07315 R7 2.07494 0.00028 0.00000 -0.00049 -0.00049 2.07446 R8 2.07265 -0.00017 0.00000 0.00001 0.00001 2.07266 R9 2.07176 0.00003 0.00000 -0.00030 -0.00030 2.07146 R10 2.07385 0.00014 0.00000 -0.00006 -0.00006 2.07378 A1 1.95138 0.00011 0.00000 0.00073 0.00052 1.95191 A2 1.82926 0.00199 0.00000 0.02270 0.02251 1.85177 A3 1.91282 -0.00191 0.00000 -0.02220 -0.02240 1.89042 A4 1.92956 0.00137 0.00000 0.01277 0.01270 1.94226 A5 1.96226 -0.00131 0.00000 -0.01164 -0.01172 1.95054 A6 1.87231 -0.00004 0.00000 -0.00013 -0.00008 1.87224 A7 1.97676 0.00044 0.00000 -0.00029 -0.00043 1.97633 A8 1.91782 0.00088 0.00000 0.00259 0.00243 1.92025 A9 1.91012 -0.00106 0.00000 0.00132 0.00118 1.91129 A10 1.94106 -0.00288 0.00000 -0.02481 -0.02478 1.91628 A11 1.86573 0.00264 0.00000 0.02281 0.02282 1.88856 A12 1.84690 0.00001 0.00000 -0.00074 -0.00058 1.84632 A13 1.93360 -0.00068 0.00000 0.00091 0.00091 1.93451 A14 1.94691 0.00006 0.00000 -0.00054 -0.00054 1.94636 A15 1.94471 0.00066 0.00000 -0.00108 -0.00108 1.94363 A16 1.88136 0.00019 0.00000 -0.00020 -0.00020 1.88116 A17 1.87565 0.00001 0.00000 0.00047 0.00047 1.87612 A18 1.87855 -0.00024 0.00000 0.00050 0.00049 1.87905 D1 1.75929 -0.00493 0.00000 0.00000 -0.00000 1.75929 D2 -0.42325 -0.00215 0.00000 0.03090 0.03092 -0.39233 D3 -2.44417 -0.00205 0.00000 0.02956 0.02956 -2.41461 D4 -2.49299 -0.00153 0.00000 0.03671 0.03677 -2.45622 D5 1.60766 0.00125 0.00000 0.06761 0.06769 1.67534 D6 -0.41326 0.00136 0.00000 0.06627 0.06632 -0.34694 D7 -0.40102 -0.00151 0.00000 0.03758 0.03750 -0.36351 D8 -2.58356 0.00128 0.00000 0.06847 0.06843 -2.51513 D9 1.67871 0.00138 0.00000 0.06714 0.06706 1.74578 D10 1.04766 0.00055 0.00000 0.00946 0.00945 1.05710 D11 -3.13958 0.00038 0.00000 0.00946 0.00945 -3.13013 D12 -1.03962 0.00056 0.00000 0.00898 0.00896 -1.03066 D13 -3.06557 -0.00020 0.00000 -0.00680 -0.00671 -3.07228 D14 -0.96962 -0.00038 0.00000 -0.00680 -0.00670 -0.97633 D15 1.13033 -0.00019 0.00000 -0.00729 -0.00719 1.12314 D16 -1.05742 -0.00018 0.00000 -0.00749 -0.00758 -1.06500 D17 1.03853 -0.00035 0.00000 -0.00749 -0.00757 1.03095 D18 3.13848 -0.00017 0.00000 -0.00797 -0.00806 3.13043 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.068533 0.001800 NO RMS Displacement 0.019100 0.001200 NO Predicted change in Energy=-2.011052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.510708 -0.720343 0.531445 2 6 0 0.000853 0.079451 1.078687 3 6 0 1.406945 -0.353764 1.547584 4 6 0 2.533499 0.180416 0.655057 5 1 0 2.535802 1.277165 0.644054 6 1 0 3.516966 -0.152923 1.006146 7 1 0 2.417310 -0.159636 -0.381837 8 1 0 1.463912 -1.447950 1.602877 9 1 0 -0.644113 0.325899 1.930089 10 1 0 0.042348 0.965199 0.434858 11 1 0 1.579508 0.006325 2.570141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095828 0.000000 3 C 2.200980 1.544226 0.000000 4 C 3.177081 2.569816 1.533322 0.000000 5 H 3.644714 2.837145 2.179590 1.096807 0.000000 6 H 4.095054 3.524530 2.187620 1.096169 1.771707 7 H 3.117974 2.833648 2.186593 1.097399 1.769432 8 H 2.361462 2.179052 1.097062 2.166553 3.081321 9 H 1.751749 1.096177 2.194332 3.426966 3.559586 10 H 1.776584 1.095805 2.199988 2.621107 2.521586 11 H 3.008876 2.173002 1.097755 2.146615 2.497868 6 7 8 9 10 6 H 0.000000 7 H 1.770816 0.000000 8 H 2.499643 2.551041 0.000000 9 H 4.289233 3.866918 2.774415 0.000000 10 H 3.694528 2.751851 3.034534 1.765121 0.000000 11 H 2.495032 3.073049 1.750394 2.335870 2.800310 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4625958 8.2634044 7.3295758 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0343546108 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003405 -0.002525 0.008022 Rot= 1.000000 0.000208 -0.000449 -0.000573 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140485615 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001405205 0.001186031 -0.003076853 2 6 -0.001740775 -0.002596037 0.003607853 3 6 0.000649685 0.003429514 0.000823626 4 6 -0.000274048 -0.002149686 -0.001306445 5 1 -0.000057063 -0.000014594 0.000000654 6 1 0.000127469 -0.000030782 -0.000012695 7 1 0.000045698 0.000041846 -0.000004047 8 1 -0.000070592 -0.000030139 -0.000023577 9 1 -0.000018129 0.000160345 0.000016092 10 1 0.000005713 0.000007724 -0.000092779 11 1 -0.000073163 -0.000004223 0.000068170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607853 RMS 0.001290711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563741 RMS 0.000618627 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.01D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.3673D+00 4.8181D-01 Trust test= 1.02D+00 RLast= 1.61D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01254 0.04295 0.04432 0.05400 Eigenvalues --- 0.05459 0.05511 0.08052 0.11031 0.13913 Eigenvalues --- 0.15112 0.15521 0.16100 0.16601 0.16950 Eigenvalues --- 0.20770 0.29678 0.31791 0.33925 0.34002 Eigenvalues --- 0.34137 0.34194 0.34302 0.34525 0.34987 Eigenvalues --- 0.351251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36953991D-06 EMin= 2.78191789D-03 Quartic linear search produced a step of 0.04873. Iteration 1 RMS(Cart)= 0.00111018 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07081 0.00002 -0.00002 0.00007 0.00005 2.07086 R2 2.91816 -0.00017 0.00016 -0.00063 -0.00047 2.91769 R3 2.07147 0.00006 -0.00002 0.00007 0.00005 2.07153 R4 2.07077 0.00006 -0.00002 0.00032 0.00030 2.07107 R5 2.89756 -0.00010 0.00004 -0.00056 -0.00052 2.89704 R6 2.07315 0.00003 -0.00002 0.00013 0.00011 2.07326 R7 2.07446 0.00005 -0.00002 0.00013 0.00010 2.07456 R8 2.07266 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R9 2.07146 0.00012 -0.00001 0.00034 0.00032 2.07178 R10 2.07378 -0.00001 -0.00000 -0.00002 -0.00002 2.07376 A1 1.95191 -0.00004 0.00003 -0.00004 -0.00003 1.95188 A2 1.85177 0.00099 0.00110 0.00081 0.00189 1.85366 A3 1.89042 -0.00093 -0.00109 -0.00058 -0.00168 1.88874 A4 1.94226 0.00058 0.00062 0.00051 0.00113 1.94339 A5 1.95054 -0.00053 -0.00057 -0.00018 -0.00075 1.94979 A6 1.87224 -0.00004 -0.00000 -0.00052 -0.00052 1.87172 A7 1.97633 0.00020 -0.00002 0.00108 0.00106 1.97739 A8 1.92025 -0.00008 0.00012 -0.00102 -0.00090 1.91935 A9 1.91129 -0.00012 0.00006 -0.00058 -0.00053 1.91077 A10 1.91628 -0.00092 -0.00121 0.00101 -0.00020 1.91608 A11 1.88856 0.00090 0.00111 -0.00046 0.00065 1.88921 A12 1.84632 0.00003 -0.00003 -0.00012 -0.00014 1.84618 A13 1.93451 -0.00009 0.00004 -0.00053 -0.00049 1.93402 A14 1.94636 0.00008 -0.00003 0.00047 0.00044 1.94680 A15 1.94363 0.00008 -0.00005 0.00042 0.00037 1.94399 A16 1.88116 0.00002 -0.00001 0.00023 0.00022 1.88138 A17 1.87612 -0.00002 0.00002 -0.00038 -0.00035 1.87576 A18 1.87905 -0.00006 0.00002 -0.00023 -0.00020 1.87884 D1 1.75929 -0.00256 -0.00000 0.00000 0.00000 1.75929 D2 -0.39233 -0.00145 0.00151 -0.00133 0.00018 -0.39215 D3 -2.41461 -0.00137 0.00144 -0.00027 0.00117 -2.41344 D4 -2.45622 -0.00095 0.00179 0.00133 0.00313 -2.45309 D5 1.67534 0.00017 0.00330 0.00001 0.00331 1.67866 D6 -0.34694 0.00025 0.00323 0.00106 0.00430 -0.34264 D7 -0.36351 -0.00095 0.00183 0.00091 0.00273 -0.36078 D8 -2.51513 0.00016 0.00333 -0.00042 0.00291 -2.51222 D9 1.74578 0.00024 0.00327 0.00064 0.00390 1.74968 D10 1.05710 0.00041 0.00046 -0.00096 -0.00050 1.05660 D11 -3.13013 0.00041 0.00046 -0.00073 -0.00027 -3.13040 D12 -1.03066 0.00044 0.00044 -0.00041 0.00002 -1.03063 D13 -3.07228 -0.00024 -0.00033 -0.00075 -0.00108 -3.07336 D14 -0.97633 -0.00024 -0.00033 -0.00052 -0.00084 -0.97717 D15 1.12314 -0.00021 -0.00035 -0.00020 -0.00055 1.12260 D16 -1.06500 -0.00020 -0.00037 -0.00061 -0.00099 -1.06599 D17 1.03095 -0.00020 -0.00037 -0.00038 -0.00075 1.03020 D18 3.13043 -0.00017 -0.00039 -0.00006 -0.00046 3.12997 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004409 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-1.110615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.510920 -0.720806 0.532288 2 6 0 0.000647 0.079053 1.079478 3 6 0 1.407011 -0.353647 1.547212 4 6 0 2.533632 0.180500 0.655223 5 1 0 2.535382 1.277234 0.644459 6 1 0 3.517354 -0.152696 1.006266 7 1 0 2.417917 -0.159013 -0.381887 8 1 0 1.463605 -1.447957 1.601607 9 1 0 -0.643821 0.328232 1.930499 10 1 0 0.042396 0.963551 0.433680 11 1 0 1.579120 0.005387 2.570276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095852 0.000000 3 C 2.200758 1.543977 0.000000 4 C 3.177541 2.570272 1.533047 0.000000 5 H 3.644818 2.837210 2.178981 1.096788 0.000000 6 H 4.095656 3.525095 2.187819 1.096339 1.771968 7 H 3.119201 2.834689 2.186604 1.097386 1.769177 8 H 2.360284 2.178216 1.097121 2.166212 3.080828 9 H 1.753037 1.096205 2.194944 3.427005 3.558347 10 H 1.775652 1.095963 2.199349 2.620784 2.521468 11 H 3.008158 2.172437 1.097810 2.146902 2.498160 6 7 8 9 10 6 H 0.000000 7 H 1.770810 0.000000 8 H 2.500003 2.550752 0.000000 9 H 4.289624 3.867658 2.775655 0.000000 10 H 3.694481 2.751072 3.033028 1.764934 0.000000 11 H 2.495570 3.073414 1.750392 2.335596 2.800828 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4836589 8.2611871 7.3292901 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0368818538 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000192 -0.000118 0.000442 Rot= 1.000000 -0.000029 -0.000046 -0.000033 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140486794 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001316273 0.001145587 -0.002889250 2 6 -0.001709621 -0.002257505 0.003138840 3 6 0.000572464 0.003088183 0.001110271 4 6 -0.000189638 -0.002011008 -0.001358111 5 1 0.000004427 0.000012792 -0.000002430 6 1 0.000003991 0.000003583 -0.000010125 7 1 0.000013843 0.000007792 -0.000003620 8 1 -0.000013906 -0.000010719 0.000021056 9 1 0.000004134 0.000012144 -0.000009627 10 1 -0.000010206 0.000014810 -0.000015729 11 1 0.000008239 -0.000005660 0.000018725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138840 RMS 0.001184351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439937 RMS 0.000585415 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-06 DEPred=-1.11D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-03 DXNew= 1.3673D+00 2.8259D-02 Trust test= 1.06D+00 RLast= 9.42D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.01250 0.04136 0.04438 0.05399 Eigenvalues --- 0.05461 0.05507 0.07979 0.10913 0.13818 Eigenvalues --- 0.15034 0.15489 0.16033 0.16563 0.17022 Eigenvalues --- 0.21093 0.29736 0.31674 0.33881 0.33983 Eigenvalues --- 0.34123 0.34201 0.34301 0.34603 0.35042 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.10003709D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04130 -0.04130 Iteration 1 RMS(Cart)= 0.00013893 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07086 -0.00001 0.00000 -0.00003 -0.00003 2.07083 R2 2.91769 -0.00001 -0.00002 -0.00002 -0.00004 2.91765 R3 2.07153 -0.00001 0.00000 -0.00003 -0.00003 2.07150 R4 2.07107 0.00002 0.00001 0.00006 0.00008 2.07115 R5 2.89704 -0.00002 -0.00002 -0.00006 -0.00009 2.89695 R6 2.07326 0.00001 0.00000 0.00003 0.00003 2.07329 R7 2.07456 0.00002 0.00000 0.00005 0.00006 2.07462 R8 2.07263 0.00001 -0.00000 0.00004 0.00003 2.07266 R9 2.07178 -0.00000 0.00001 -0.00001 0.00000 2.07178 R10 2.07376 -0.00000 -0.00000 0.00000 0.00000 2.07376 A1 1.95188 -0.00001 -0.00000 -0.00003 -0.00003 1.95185 A2 1.85366 0.00090 0.00008 0.00008 0.00016 1.85382 A3 1.88874 -0.00088 -0.00007 -0.00010 -0.00017 1.88857 A4 1.94339 0.00049 0.00005 0.00006 0.00011 1.94349 A5 1.94979 -0.00047 -0.00003 0.00007 0.00004 1.94983 A6 1.87172 -0.00001 -0.00002 -0.00009 -0.00011 1.87161 A7 1.97739 -0.00000 0.00004 -0.00003 0.00002 1.97741 A8 1.91935 0.00002 -0.00004 -0.00004 -0.00008 1.91927 A9 1.91077 -0.00001 -0.00002 0.00007 0.00005 1.91082 A10 1.91608 -0.00086 -0.00001 0.00021 0.00020 1.91629 A11 1.88921 0.00088 0.00003 -0.00006 -0.00003 1.88918 A12 1.84618 -0.00002 -0.00001 -0.00017 -0.00018 1.84600 A13 1.93402 0.00000 -0.00002 0.00000 -0.00002 1.93400 A14 1.94680 0.00001 0.00002 0.00005 0.00007 1.94687 A15 1.94399 0.00002 0.00002 0.00014 0.00015 1.94415 A16 1.88138 -0.00001 0.00001 -0.00006 -0.00005 1.88132 A17 1.87576 -0.00001 -0.00001 -0.00005 -0.00007 1.87570 A18 1.87884 -0.00002 -0.00001 -0.00009 -0.00010 1.87874 D1 1.75929 -0.00244 0.00000 0.00000 0.00000 1.75929 D2 -0.39215 -0.00133 0.00001 -0.00023 -0.00022 -0.39236 D3 -2.41344 -0.00132 0.00005 -0.00004 0.00001 -2.41343 D4 -2.45309 -0.00097 0.00013 0.00013 0.00026 -2.45284 D5 1.67866 0.00013 0.00014 -0.00010 0.00004 1.67869 D6 -0.34264 0.00015 0.00018 0.00009 0.00027 -0.34237 D7 -0.36078 -0.00097 0.00011 0.00010 0.00021 -0.36057 D8 -2.51222 0.00014 0.00012 -0.00012 -0.00000 -2.51222 D9 1.74968 0.00015 0.00016 0.00006 0.00022 1.74990 D10 1.05660 0.00041 -0.00002 0.00018 0.00016 1.05676 D11 -3.13040 0.00041 -0.00001 0.00014 0.00012 -3.13027 D12 -1.03063 0.00041 0.00000 0.00015 0.00015 -1.03048 D13 -3.07336 -0.00021 -0.00004 0.00027 0.00022 -3.07313 D14 -0.97717 -0.00021 -0.00003 0.00022 0.00019 -0.97698 D15 1.12260 -0.00021 -0.00002 0.00024 0.00022 1.12281 D16 -1.06599 -0.00020 -0.00004 0.00015 0.00011 -1.06588 D17 1.03020 -0.00020 -0.00003 0.00010 0.00007 1.03027 D18 3.12997 -0.00020 -0.00002 0.00012 0.00010 3.13006 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.369967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 -DE/DX = 0.0 ! ! R2 R(2,3) 1.544 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8345 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.2071 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.217 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 111.3478 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.7148 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.2415 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.296 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9706 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.479 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.7835 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.2439 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.7784 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.811 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5435 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3826 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.795 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4733 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6497 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.7998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,8) -22.4684 -DE/DX = -0.0013 ! ! D3 D(1,2,3,11) -138.2799 -DE/DX = -0.0013 ! ! D4 D(9,2,3,4) -140.552 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) 96.1799 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -19.6317 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -20.6712 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) -143.9394 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 100.2491 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.5387 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.3586 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -59.051 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.0903 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.9875 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.3201 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.0766 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.0262 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.3338 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00634532 RMS(Int)= 0.00730843 Iteration 2 RMS(Cart)= 0.00005373 RMS(Int)= 0.00730825 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00730825 Iteration 1 RMS(Cart)= 0.00394675 RMS(Int)= 0.00454744 Iteration 2 RMS(Cart)= 0.00245532 RMS(Int)= 0.00505367 Iteration 3 RMS(Cart)= 0.00152755 RMS(Int)= 0.00578536 Iteration 4 RMS(Cart)= 0.00095038 RMS(Int)= 0.00634861 Iteration 5 RMS(Cart)= 0.00059130 RMS(Int)= 0.00672998 Iteration 6 RMS(Cart)= 0.00036789 RMS(Int)= 0.00697717 Iteration 7 RMS(Cart)= 0.00022890 RMS(Int)= 0.00713437 Iteration 8 RMS(Cart)= 0.00014242 RMS(Int)= 0.00723341 Iteration 9 RMS(Cart)= 0.00008861 RMS(Int)= 0.00729548 Iteration 10 RMS(Cart)= 0.00005513 RMS(Int)= 0.00733427 Iteration 11 RMS(Cart)= 0.00003430 RMS(Int)= 0.00735847 Iteration 12 RMS(Cart)= 0.00002134 RMS(Int)= 0.00737356 Iteration 13 RMS(Cart)= 0.00001328 RMS(Int)= 0.00738295 Iteration 14 RMS(Cart)= 0.00000826 RMS(Int)= 0.00738880 Iteration 15 RMS(Cart)= 0.00000514 RMS(Int)= 0.00739244 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00739470 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00739611 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00739699 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.533313 -0.730498 0.562182 2 6 0 0.002295 0.079724 1.069850 3 6 0 1.405809 -0.363170 1.536542 4 6 0 2.536987 0.183989 0.658372 5 1 0 2.533942 1.280795 0.657599 6 1 0 3.519430 -0.148027 1.014088 7 1 0 2.431065 -0.146482 -0.382707 8 1 0 1.450102 -1.457524 1.601079 9 1 0 -0.627253 0.337810 1.929344 10 1 0 0.037130 0.959597 0.417284 11 1 0 1.586127 0.003626 2.555469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095931 0.000000 3 C 2.201024 1.543959 0.000000 4 C 3.205040 2.569990 1.533013 0.000000 5 H 3.669122 2.832271 2.178955 1.096811 0.000000 6 H 4.119250 3.524942 2.187839 1.096340 1.771950 7 H 3.165664 2.839016 2.186692 1.097395 1.769163 8 H 2.354105 2.177494 1.097150 2.182792 3.092452 9 H 1.737597 1.096207 2.186094 3.413421 3.535493 10 H 1.789644 1.096007 2.208107 2.628493 2.528831 11 H 3.000693 2.172873 1.097846 2.129704 2.476171 6 7 8 9 10 6 H 0.000000 7 H 1.770756 0.000000 8 H 2.518226 2.572261 0.000000 9 H 4.274191 3.864379 2.765210 0.000000 10 H 3.702623 2.755779 3.039792 1.764752 0.000000 11 H 2.477199 3.060936 1.750521 2.324384 2.808043 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5198946 8.2558741 7.3237493 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0289336481 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005260 0.004310 -0.010820 Rot= 0.999998 -0.001499 0.000950 0.000030 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139892862 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002263655 0.001875969 -0.005256075 2 6 -0.003685318 -0.003704852 0.006920396 3 6 0.001338273 0.006322954 0.002162824 4 6 -0.000060370 -0.004217288 -0.002990698 5 1 -0.000286497 -0.000160619 0.000238571 6 1 0.000041271 0.000024114 -0.000022415 7 1 0.000300101 0.000154723 -0.000223118 8 1 0.001344727 0.000350463 -0.001236343 9 1 -0.000026571 0.001517649 0.000268079 10 1 0.000186476 -0.001281428 -0.000727672 11 1 -0.001415745 -0.000881684 0.000866450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006920396 RMS 0.002440546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004705279 RMS 0.001240613 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.01246 0.04122 0.04477 0.05399 Eigenvalues --- 0.05448 0.05505 0.07981 0.10891 0.13829 Eigenvalues --- 0.15022 0.15476 0.16048 0.16585 0.17015 Eigenvalues --- 0.21090 0.29740 0.31656 0.33882 0.33984 Eigenvalues --- 0.34122 0.34201 0.34302 0.34604 0.35048 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.05462623D-04 EMin= 2.78861875D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01986711 RMS(Int)= 0.00039463 Iteration 2 RMS(Cart)= 0.00036885 RMS(Int)= 0.00008504 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008504 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07101 -0.00006 0.00000 -0.00066 -0.00066 2.07034 R2 2.91766 0.00033 0.00000 0.00244 0.00244 2.92010 R3 2.07153 0.00058 0.00000 -0.00055 -0.00055 2.07098 R4 2.07115 -0.00059 0.00000 0.00048 0.00048 2.07164 R5 2.89697 0.00021 0.00000 -0.00045 -0.00045 2.89653 R6 2.07331 -0.00037 0.00000 0.00008 0.00008 2.07339 R7 2.07463 0.00028 0.00000 0.00014 0.00014 2.07477 R8 2.07267 -0.00016 0.00000 0.00034 0.00034 2.07301 R9 2.07178 0.00002 0.00000 -0.00011 -0.00011 2.07167 R10 2.07378 0.00014 0.00000 -0.00003 -0.00003 2.07374 A1 1.95219 0.00010 0.00000 0.00084 0.00059 1.95278 A2 1.83028 0.00190 0.00000 0.02458 0.02434 1.85462 A3 1.91053 -0.00183 0.00000 -0.02461 -0.02482 1.88571 A4 1.93114 0.00134 0.00000 0.01448 0.01438 1.94552 A5 1.96207 -0.00127 0.00000 -0.01153 -0.01161 1.95046 A6 1.87138 -0.00004 0.00000 -0.00159 -0.00153 1.86985 A7 1.97711 0.00039 0.00000 0.00015 0.00003 1.97713 A8 1.91836 0.00090 0.00000 0.00165 0.00152 1.91987 A9 1.91135 -0.00106 0.00000 0.00141 0.00127 1.91262 A10 1.93897 -0.00279 0.00000 -0.02263 -0.02260 1.91637 A11 1.86630 0.00257 0.00000 0.02242 0.02243 1.88872 A12 1.84630 0.00000 0.00000 -0.00232 -0.00217 1.84413 A13 1.93400 -0.00067 0.00000 0.00041 0.00041 1.93441 A14 1.94687 0.00006 0.00000 0.00038 0.00038 1.94725 A15 1.94415 0.00066 0.00000 0.00068 0.00068 1.94483 A16 1.88132 0.00019 0.00000 -0.00064 -0.00064 1.88068 A17 1.87570 0.00000 0.00000 -0.00037 -0.00037 1.87533 A18 1.87874 -0.00024 0.00000 -0.00055 -0.00055 1.87819 D1 1.82212 -0.00471 0.00000 0.00000 0.00000 1.82212 D2 -0.35835 -0.00202 0.00000 0.02843 0.02844 -0.32990 D3 -2.37955 -0.00193 0.00000 0.02948 0.02947 -2.35008 D4 -2.42739 -0.00143 0.00000 0.04030 0.04038 -2.38701 D5 1.67533 0.00126 0.00000 0.06873 0.06882 1.74415 D6 -0.34587 0.00135 0.00000 0.06977 0.06984 -0.27603 D7 -0.33563 -0.00140 0.00000 0.04055 0.04048 -0.29516 D8 -2.51610 0.00128 0.00000 0.06898 0.06892 -2.44718 D9 1.74588 0.00137 0.00000 0.07003 0.06995 1.81583 D10 1.04629 0.00051 0.00000 0.01028 0.01028 1.05657 D11 -3.14075 0.00034 0.00000 0.01000 0.00999 -3.13075 D12 -1.04095 0.00052 0.00000 0.01002 0.01002 -1.03094 D13 -3.06760 -0.00018 0.00000 -0.00515 -0.00507 -3.07267 D14 -0.97145 -0.00036 0.00000 -0.00544 -0.00535 -0.97681 D15 1.12834 -0.00017 0.00000 -0.00541 -0.00533 1.12301 D16 -1.06092 -0.00016 0.00000 -0.00686 -0.00694 -1.06786 D17 1.03523 -0.00033 0.00000 -0.00714 -0.00722 1.02800 D18 3.13502 -0.00015 0.00000 -0.00712 -0.00720 3.12782 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.073280 0.001800 NO RMS Displacement 0.019881 0.001200 NO Predicted change in Energy=-2.079438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.534995 -0.735447 0.573725 2 6 0 -0.000245 0.076716 1.078430 3 6 0 1.407055 -0.361306 1.542590 4 6 0 2.534043 0.187679 0.660595 5 1 0 2.534425 1.284656 0.665863 6 1 0 3.517916 -0.148642 1.008041 7 1 0 2.421415 -0.136329 -0.381792 8 1 0 1.465454 -1.456250 1.581571 9 1 0 -0.626903 0.376589 1.926017 10 1 0 0.045655 0.930728 0.392612 11 1 0 1.578503 -0.018554 2.571449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095579 0.000000 3 C 2.202325 1.545251 0.000000 4 C 3.206041 2.570897 1.532776 0.000000 5 H 3.675682 2.837936 2.179175 1.096989 0.000000 6 H 4.118138 3.526074 2.187854 1.096283 1.771633 7 H 3.164225 2.835855 2.186958 1.097377 1.769054 8 H 2.353105 2.179772 1.097193 2.166237 3.081198 9 H 1.753215 1.095914 2.197383 3.410068 3.522296 10 H 1.773724 1.096262 2.201184 2.610749 2.528617 11 H 2.995281 2.175000 1.097918 2.146381 2.498679 6 7 8 9 10 6 H 0.000000 7 H 1.770339 0.000000 8 H 2.500276 2.551636 0.000000 9 H 4.277625 3.857630 2.802838 0.000000 10 H 3.687871 2.717085 3.021112 1.763728 0.000000 11 H 2.494492 3.073435 1.749174 2.331638 2.828090 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4632622 8.2574853 7.3239458 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0193047215 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003661 -0.002562 0.008653 Rot= 1.000000 0.000159 -0.000513 -0.000574 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140104783 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001131503 0.000784570 -0.002669514 2 6 -0.001579062 -0.001655857 0.002802108 3 6 0.000430445 0.002802891 0.001298151 4 6 0.000087788 -0.001700076 -0.001418016 5 1 -0.000046163 -0.000095010 0.000010840 6 1 0.000044354 -0.000028032 0.000067063 7 1 -0.000094286 -0.000038094 0.000031280 8 1 0.000068994 0.000072556 -0.000222099 9 1 -0.000009871 0.000021664 0.000124409 10 1 0.000118877 -0.000161565 0.000065066 11 1 -0.000152579 -0.000003046 -0.000089287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802891 RMS 0.001057809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256107 RMS 0.000546983 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.3673D+00 4.9593D-01 Trust test= 1.02D+00 RLast= 1.65D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.01233 0.04171 0.04427 0.05393 Eigenvalues --- 0.05452 0.05503 0.07975 0.10728 0.13817 Eigenvalues --- 0.15066 0.15495 0.16039 0.16611 0.16991 Eigenvalues --- 0.21068 0.29741 0.31673 0.33837 0.33987 Eigenvalues --- 0.34122 0.34193 0.34305 0.34577 0.35043 Eigenvalues --- 0.351411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79275172D-06 EMin= 2.78737875D-03 Quartic linear search produced a step of 0.04942. Iteration 1 RMS(Cart)= 0.00129310 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07034 0.00010 -0.00003 0.00032 0.00029 2.07063 R2 2.92010 -0.00007 0.00012 -0.00007 0.00005 2.92015 R3 2.07098 0.00011 -0.00003 0.00023 0.00020 2.07118 R4 2.07164 -0.00016 0.00002 -0.00044 -0.00042 2.07121 R5 2.89653 0.00008 -0.00002 0.00034 0.00032 2.89684 R6 2.07339 -0.00008 0.00000 -0.00019 -0.00019 2.07321 R7 2.07477 -0.00011 0.00001 -0.00043 -0.00043 2.07434 R8 2.07301 -0.00010 0.00002 -0.00024 -0.00023 2.07278 R9 2.07167 0.00007 -0.00001 0.00017 0.00017 2.07184 R10 2.07374 -0.00001 -0.00000 -0.00006 -0.00007 2.07368 A1 1.95278 -0.00003 0.00003 -0.00002 -0.00000 1.95278 A2 1.85462 0.00086 0.00120 -0.00032 0.00087 1.85549 A3 1.88571 -0.00070 -0.00123 0.00091 -0.00033 1.88539 A4 1.94552 0.00038 0.00071 -0.00073 -0.00002 1.94550 A5 1.95046 -0.00058 -0.00057 -0.00063 -0.00120 1.94926 A6 1.86985 0.00012 -0.00008 0.00088 0.00081 1.87067 A7 1.97713 0.00019 0.00000 0.00058 0.00058 1.97771 A8 1.91987 0.00003 0.00007 -0.00039 -0.00033 1.91955 A9 1.91262 -0.00017 0.00006 -0.00063 -0.00057 1.91205 A10 1.91637 -0.00098 -0.00112 -0.00123 -0.00235 1.91403 A11 1.88872 0.00086 0.00111 0.00047 0.00158 1.89031 A12 1.84413 0.00009 -0.00011 0.00126 0.00117 1.84529 A13 1.93441 -0.00003 0.00002 0.00017 0.00019 1.93460 A14 1.94725 -0.00002 0.00002 -0.00020 -0.00018 1.94707 A15 1.94483 -0.00013 0.00003 -0.00127 -0.00124 1.94359 A16 1.88068 0.00004 -0.00003 0.00038 0.00035 1.88103 A17 1.87533 0.00007 -0.00002 0.00031 0.00029 1.87562 A18 1.87819 0.00009 -0.00003 0.00069 0.00066 1.87885 D1 1.82212 -0.00226 0.00000 0.00000 0.00000 1.82212 D2 -0.32990 -0.00114 0.00141 0.00149 0.00289 -0.32701 D3 -2.35008 -0.00116 0.00146 0.00055 0.00200 -2.34808 D4 -2.38701 -0.00093 0.00200 -0.00091 0.00109 -2.38592 D5 1.74415 0.00019 0.00340 0.00057 0.00398 1.74813 D6 -0.27603 0.00017 0.00345 -0.00037 0.00309 -0.27294 D7 -0.29516 -0.00091 0.00200 -0.00071 0.00128 -0.29387 D8 -2.44718 0.00021 0.00341 0.00077 0.00417 -2.44300 D9 1.81583 0.00019 0.00346 -0.00017 0.00328 1.81912 D10 1.05657 0.00034 0.00051 -0.00187 -0.00136 1.05521 D11 -3.13075 0.00036 0.00049 -0.00140 -0.00090 -3.13166 D12 -1.03094 0.00036 0.00049 -0.00153 -0.00104 -1.03197 D13 -3.07267 -0.00023 -0.00025 -0.00289 -0.00314 -3.07581 D14 -0.97681 -0.00021 -0.00026 -0.00242 -0.00268 -0.97949 D15 1.12301 -0.00020 -0.00026 -0.00255 -0.00281 1.12020 D16 -1.06786 -0.00017 -0.00034 -0.00178 -0.00213 -1.06999 D17 1.02800 -0.00015 -0.00036 -0.00131 -0.00167 1.02633 D18 3.12782 -0.00015 -0.00036 -0.00145 -0.00181 3.12602 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005404 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-1.354756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.535356 -0.735542 0.574354 2 6 0 -0.000539 0.076853 1.078943 3 6 0 1.407019 -0.360886 1.542675 4 6 0 2.534339 0.187961 0.660726 5 1 0 2.534173 1.284823 0.664705 6 1 0 3.518169 -0.147858 1.009055 7 1 0 2.421280 -0.137620 -0.381088 8 1 0 1.466224 -1.455789 1.578711 9 1 0 -0.626672 0.377685 1.926714 10 1 0 0.046360 0.929875 0.392315 11 1 0 1.577325 -0.019663 2.571991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095731 0.000000 3 C 2.202461 1.545277 0.000000 4 C 3.206765 2.571547 1.532944 0.000000 5 H 3.675874 2.838230 2.179373 1.096870 0.000000 6 H 4.118907 3.526568 2.187941 1.096371 1.771835 7 H 3.164187 2.836000 2.186192 1.097342 1.769116 8 H 2.352405 2.179484 1.097094 2.164596 3.080078 9 H 1.753993 1.096020 2.197470 3.410383 3.522288 10 H 1.773456 1.096040 2.200178 2.610080 2.527726 11 H 2.994405 2.174434 1.097692 2.147538 2.500997 6 7 8 9 10 6 H 0.000000 7 H 1.770809 0.000000 8 H 2.499133 2.547649 0.000000 9 H 4.277616 3.857655 2.804094 0.000000 10 H 3.687184 2.716237 3.019095 1.764162 0.000000 11 H 2.495211 3.073573 1.749688 2.330637 2.827801 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4765680 8.2546668 7.3229571 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0184620320 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000093 0.000232 0.000362 Rot= 1.000000 0.000007 -0.000020 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140106203 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001133141 0.000854203 -0.002551339 2 6 -0.001477705 -0.001746935 0.002721140 3 6 0.000436474 0.002592382 0.001078773 4 6 -0.000079285 -0.001671474 -0.001260922 5 1 -0.000007226 -0.000013990 0.000000006 6 1 -0.000013795 -0.000008414 0.000008827 7 1 -0.000010105 -0.000007334 0.000001517 8 1 0.000004925 0.000001176 -0.000014333 9 1 0.000008822 0.000000082 0.000010697 10 1 0.000003021 -0.000000444 0.000009046 11 1 0.000001732 0.000000749 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721140 RMS 0.001009486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123368 RMS 0.000509377 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.35D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.3673D+00 3.3423D-02 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.01229 0.04085 0.04439 0.05401 Eigenvalues --- 0.05455 0.05504 0.07975 0.10826 0.13742 Eigenvalues --- 0.14841 0.15510 0.15963 0.16585 0.16902 Eigenvalues --- 0.21270 0.29513 0.31672 0.33836 0.33985 Eigenvalues --- 0.34110 0.34204 0.34382 0.34503 0.35059 Eigenvalues --- 0.352481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.45870977D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06187 -0.06187 Iteration 1 RMS(Cart)= 0.00012091 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 -0.00001 0.00002 -0.00005 -0.00003 2.07060 R2 2.92015 -0.00001 0.00000 0.00000 0.00001 2.92016 R3 2.07118 0.00000 0.00001 -0.00000 0.00001 2.07119 R4 2.07121 -0.00001 -0.00003 -0.00000 -0.00003 2.07119 R5 2.89684 0.00003 0.00002 0.00011 0.00013 2.89698 R6 2.07321 -0.00000 -0.00001 0.00000 -0.00001 2.07320 R7 2.07434 -0.00000 -0.00003 0.00000 -0.00002 2.07432 R8 2.07278 -0.00001 -0.00001 -0.00003 -0.00004 2.07274 R9 2.07184 -0.00001 0.00001 -0.00003 -0.00002 2.07182 R10 2.07368 0.00000 -0.00000 0.00001 0.00000 2.07368 A1 1.95278 -0.00003 -0.00000 -0.00018 -0.00018 1.95260 A2 1.85549 0.00080 0.00005 0.00003 0.00008 1.85557 A3 1.88539 -0.00074 -0.00002 0.00016 0.00014 1.88552 A4 1.94550 0.00040 -0.00000 -0.00010 -0.00010 1.94539 A5 1.94926 -0.00041 -0.00007 0.00011 0.00004 1.94930 A6 1.87067 0.00001 0.00005 -0.00001 0.00004 1.87071 A7 1.97771 0.00000 0.00004 -0.00008 -0.00004 1.97767 A8 1.91955 0.00003 -0.00002 0.00000 -0.00002 1.91953 A9 1.91205 -0.00002 -0.00004 0.00013 0.00009 1.91214 A10 1.91403 -0.00077 -0.00015 -0.00002 -0.00017 1.91386 A11 1.89031 0.00077 0.00010 -0.00005 0.00005 1.89035 A12 1.84529 -0.00000 0.00007 0.00003 0.00010 1.84539 A13 1.93460 -0.00000 0.00001 0.00002 0.00003 1.93463 A14 1.94707 -0.00002 -0.00001 -0.00012 -0.00013 1.94694 A15 1.94359 -0.00001 -0.00008 -0.00006 -0.00014 1.94345 A16 1.88103 0.00001 0.00002 0.00009 0.00012 1.88115 A17 1.87562 0.00001 0.00002 0.00005 0.00007 1.87569 A18 1.87885 0.00001 0.00004 0.00003 0.00008 1.87893 D1 1.82212 -0.00212 0.00000 0.00000 0.00000 1.82212 D2 -0.32701 -0.00114 0.00018 0.00008 0.00026 -0.32675 D3 -2.34808 -0.00114 0.00012 -0.00003 0.00010 -2.34798 D4 -2.38592 -0.00086 0.00007 -0.00016 -0.00009 -2.38601 D5 1.74813 0.00012 0.00025 -0.00007 0.00017 1.74830 D6 -0.27294 0.00012 0.00019 -0.00018 0.00001 -0.27293 D7 -0.29387 -0.00085 0.00008 -0.00016 -0.00007 -0.29395 D8 -2.44300 0.00013 0.00026 -0.00007 0.00018 -2.44282 D9 1.81912 0.00013 0.00020 -0.00018 0.00002 1.81914 D10 1.05521 0.00035 -0.00008 -0.00006 -0.00015 1.05506 D11 -3.13166 0.00036 -0.00006 -0.00001 -0.00007 -3.13173 D12 -1.03197 0.00035 -0.00006 -0.00009 -0.00016 -1.03213 D13 -3.07581 -0.00018 -0.00019 -0.00013 -0.00032 -3.07613 D14 -0.97949 -0.00018 -0.00017 -0.00008 -0.00025 -0.97973 D15 1.12020 -0.00019 -0.00017 -0.00016 -0.00034 1.11986 D16 -1.06999 -0.00017 -0.00013 -0.00014 -0.00027 -1.07026 D17 1.02633 -0.00017 -0.00010 -0.00009 -0.00019 1.02614 D18 3.12602 -0.00017 -0.00011 -0.00017 -0.00028 3.12574 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.419499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5453 -DE/DX = 0.0 ! ! R3 R(2,9) 1.096 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8861 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.3119 -DE/DX = 0.0008 ! ! A3 A(1,2,10) 108.0246 -DE/DX = -0.0007 ! ! A4 A(3,2,9) 111.4687 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.6841 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.1812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3145 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9818 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5523 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.6657 -DE/DX = -0.0008 ! ! A11 A(4,3,11) 108.3065 -DE/DX = 0.0008 ! ! A12 A(8,3,11) 105.7274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8446 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5587 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3597 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7751 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4651 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6504 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 104.3998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,8) -18.7364 -DE/DX = -0.0011 ! ! D3 D(1,2,3,11) -134.5349 -DE/DX = -0.0011 ! ! D4 D(9,2,3,4) -136.7034 -DE/DX = -0.0009 ! ! D5 D(9,2,3,8) 100.1604 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -15.6381 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -16.8376 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) -139.9738 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 104.2276 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.4589 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.4308 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -59.1276 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.2309 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.1206 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.1826 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.3059 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 58.8044 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.1075 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00636053 RMS(Int)= 0.00730747 Iteration 2 RMS(Cart)= 0.00005395 RMS(Int)= 0.00730729 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00730729 Iteration 1 RMS(Cart)= 0.00395513 RMS(Int)= 0.00454583 Iteration 2 RMS(Cart)= 0.00245989 RMS(Int)= 0.00505195 Iteration 3 RMS(Cart)= 0.00153002 RMS(Int)= 0.00578328 Iteration 4 RMS(Cart)= 0.00095169 RMS(Int)= 0.00634610 Iteration 5 RMS(Cart)= 0.00059198 RMS(Int)= 0.00672709 Iteration 6 RMS(Cart)= 0.00036823 RMS(Int)= 0.00697397 Iteration 7 RMS(Cart)= 0.00022906 RMS(Int)= 0.00713093 Iteration 8 RMS(Cart)= 0.00014248 RMS(Int)= 0.00722980 Iteration 9 RMS(Cart)= 0.00008863 RMS(Int)= 0.00729175 Iteration 10 RMS(Cart)= 0.00005513 RMS(Int)= 0.00733046 Iteration 11 RMS(Cart)= 0.00003430 RMS(Int)= 0.00735460 Iteration 12 RMS(Cart)= 0.00002133 RMS(Int)= 0.00736965 Iteration 13 RMS(Cart)= 0.00001327 RMS(Int)= 0.00737902 Iteration 14 RMS(Cart)= 0.00000826 RMS(Int)= 0.00738485 Iteration 15 RMS(Cart)= 0.00000514 RMS(Int)= 0.00738847 Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.00739073 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00739214 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00739301 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.557098 -0.743676 0.604957 2 6 0 0.001033 0.077242 1.069043 3 6 0 1.405797 -0.370343 1.531868 4 6 0 2.537690 0.191459 0.663905 5 1 0 2.532332 1.288215 0.677400 6 1 0 3.520162 -0.142931 1.017371 7 1 0 2.434514 -0.125627 -0.381557 8 1 0 1.453116 -1.465461 1.577773 9 1 0 -0.609676 0.386573 1.924995 10 1 0 0.040383 0.925580 0.376181 11 1 0 1.584068 -0.021193 2.557164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095807 0.000000 3 C 2.202611 1.545283 0.000000 4 C 3.233522 2.571344 1.533025 0.000000 5 H 3.698433 2.833251 2.179452 1.096852 0.000000 6 H 4.141862 3.526388 2.187913 1.096360 1.771883 7 H 3.210130 2.840286 2.186170 1.097351 1.769154 8 H 2.346977 2.178826 1.097101 2.181018 3.091619 9 H 1.738600 1.096041 2.188516 3.396223 3.498809 10 H 1.787663 1.096030 2.208932 2.618828 2.536148 11 H 2.986249 2.174900 1.097687 2.130503 2.479368 6 7 8 9 10 6 H 0.000000 7 H 1.770855 0.000000 8 H 2.517104 2.568515 0.000000 9 H 4.261422 3.853521 2.793869 0.000000 10 H 3.696174 2.722328 3.026006 1.764066 0.000000 11 H 2.476740 3.061085 1.749933 2.319142 2.834788 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5125382 8.2495169 7.3169992 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0097447837 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005305 0.004087 -0.011056 Rot= 0.999998 -0.001494 0.000971 0.000003 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139565550 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002055841 0.001491817 -0.004964301 2 6 -0.003372409 -0.003048058 0.006673171 3 6 0.001205885 0.005752140 0.002058044 4 6 -0.000041509 -0.003895921 -0.002871481 5 1 -0.000288720 -0.000165033 0.000234968 6 1 0.000030856 0.000022467 -0.000016036 7 1 0.000296485 0.000155979 -0.000219135 8 1 0.001365470 0.000367754 -0.001246902 9 1 0.000012815 0.001539299 0.000192518 10 1 0.000162085 -0.001323546 -0.000687957 11 1 -0.001426796 -0.000896898 0.000847112 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673171 RMS 0.002273640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004382867 RMS 0.001171456 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.01225 0.04072 0.04480 0.05402 Eigenvalues --- 0.05444 0.05503 0.07978 0.10808 0.13746 Eigenvalues --- 0.14818 0.15499 0.15975 0.16620 0.16886 Eigenvalues --- 0.21256 0.29515 0.31655 0.33837 0.33986 Eigenvalues --- 0.34110 0.34204 0.34382 0.34503 0.35064 Eigenvalues --- 0.352501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.18212432D-04 EMin= 2.77130271D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02003026 RMS(Int)= 0.00039821 Iteration 2 RMS(Cart)= 0.00037277 RMS(Int)= 0.00008854 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008854 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07077 -0.00006 0.00000 -0.00073 -0.00073 2.07005 R2 2.92016 0.00029 0.00000 0.00235 0.00235 2.92251 R3 2.07122 0.00058 0.00000 -0.00032 -0.00032 2.07090 R4 2.07120 -0.00058 0.00000 -0.00003 -0.00003 2.07116 R5 2.89700 0.00020 0.00000 0.00086 0.00086 2.89786 R6 2.07322 -0.00036 0.00000 -0.00011 -0.00011 2.07311 R7 2.07433 0.00027 0.00000 -0.00031 -0.00031 2.07402 R8 2.07275 -0.00016 0.00000 -0.00020 -0.00020 2.07255 R9 2.07182 0.00002 0.00000 -0.00019 -0.00019 2.07163 R10 2.07369 0.00014 0.00000 -0.00005 -0.00005 2.07364 A1 1.95290 0.00008 0.00000 -0.00069 -0.00092 1.95198 A2 1.83213 0.00179 0.00000 0.02506 0.02486 1.85699 A3 1.90753 -0.00171 0.00000 -0.02331 -0.02354 1.88399 A4 1.93304 0.00128 0.00000 0.01349 0.01341 1.94645 A5 1.96155 -0.00122 0.00000 -0.01178 -0.01188 1.94967 A6 1.87050 -0.00003 0.00000 -0.00058 -0.00052 1.86999 A7 1.97739 0.00033 0.00000 -0.00014 -0.00028 1.97710 A8 1.91863 0.00092 0.00000 0.00177 0.00160 1.92023 A9 1.91268 -0.00105 0.00000 0.00166 0.00151 1.91419 A10 1.93655 -0.00267 0.00000 -0.02523 -0.02520 1.91134 A11 1.86749 0.00247 0.00000 0.02331 0.02333 1.89082 A12 1.84566 0.00000 0.00000 -0.00054 -0.00037 1.84529 A13 1.93463 -0.00067 0.00000 0.00068 0.00068 1.93531 A14 1.94694 0.00005 0.00000 -0.00086 -0.00086 1.94608 A15 1.94345 0.00066 0.00000 -0.00127 -0.00127 1.94218 A16 1.88114 0.00019 0.00000 0.00058 0.00058 1.88172 A17 1.87569 0.00000 0.00000 0.00042 0.00043 1.87612 A18 1.87893 -0.00024 0.00000 0.00055 0.00055 1.87947 D1 1.88495 -0.00438 0.00000 0.00000 0.00000 1.88495 D2 -0.29274 -0.00184 0.00000 0.03194 0.03197 -0.26077 D3 -2.31409 -0.00176 0.00000 0.03063 0.03063 -2.28346 D4 -2.36060 -0.00129 0.00000 0.03945 0.03951 -2.32109 D5 1.74490 0.00126 0.00000 0.07140 0.07148 1.81638 D6 -0.27646 0.00133 0.00000 0.07008 0.07014 -0.20632 D7 -0.26900 -0.00127 0.00000 0.04012 0.04003 -0.22896 D8 -2.44669 0.00128 0.00000 0.07206 0.07200 -2.37468 D9 1.81514 0.00135 0.00000 0.07075 0.07066 1.88581 D10 1.04459 0.00045 0.00000 0.00816 0.00815 1.05274 D11 3.14098 0.00028 0.00000 0.00877 0.00876 -3.13344 D12 -1.04261 0.00046 0.00000 0.00801 0.00800 -1.03460 D13 -3.07062 -0.00015 0.00000 -0.00930 -0.00920 -3.07983 D14 -0.97423 -0.00033 0.00000 -0.00869 -0.00859 -0.98282 D15 1.12537 -0.00014 0.00000 -0.00945 -0.00935 1.11602 D16 -1.06528 -0.00013 0.00000 -0.00979 -0.00988 -1.07515 D17 1.03112 -0.00030 0.00000 -0.00917 -0.00926 1.02186 D18 3.13071 -0.00012 0.00000 -0.00993 -0.01002 3.12069 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.072910 0.001800 NO RMS Displacement 0.020041 0.001200 NO Predicted change in Energy=-2.149634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.557664 -0.748097 0.616968 2 6 0 -0.001510 0.075417 1.077908 3 6 0 1.406691 -0.368048 1.538397 4 6 0 2.535002 0.195546 0.666133 5 1 0 2.532347 1.292145 0.683871 6 1 0 3.518305 -0.143109 1.012847 7 1 0 2.424211 -0.117704 -0.379678 8 1 0 1.468777 -1.463200 1.555275 9 1 0 -0.608495 0.425156 1.920634 10 1 0 0.048703 0.896229 0.353348 11 1 0 1.575953 -0.044494 2.573397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095421 0.000000 3 C 2.202762 1.546526 0.000000 4 C 3.233800 2.572525 1.533482 0.000000 5 H 3.703407 2.838331 2.180265 1.096746 0.000000 6 H 4.139596 3.527193 2.187627 1.096258 1.772087 7 H 3.206599 2.836543 2.185642 1.097325 1.769324 8 H 2.344836 2.181048 1.097041 2.163064 3.079359 9 H 1.754608 1.095871 2.199148 3.392354 3.485131 10 H 1.772282 1.096012 2.201561 2.602013 2.536627 11 H 2.979092 2.176984 1.097525 2.148267 2.504317 6 7 8 9 10 6 H 0.000000 7 H 1.771105 0.000000 8 H 2.497486 2.543080 0.000000 9 H 4.263505 3.844923 2.830978 0.000000 10 H 3.681480 2.684851 3.004687 1.763577 0.000000 11 H 2.493546 3.073362 1.749510 2.327764 2.854132 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4483708 8.2506363 7.3177546 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9995102106 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003717 -0.001526 0.008962 Rot= 1.000000 0.000170 -0.000519 -0.000503 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139784527 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000805457 0.000628474 -0.002352282 2 6 -0.001149396 -0.001515367 0.002762260 3 6 0.000595285 0.002471255 0.000615983 4 6 -0.000302128 -0.001693446 -0.000951859 5 1 0.000022468 0.000059947 0.000004169 6 1 0.000103007 0.000044087 -0.000032268 7 1 0.000039374 0.000038698 0.000011783 8 1 -0.000035758 0.000012344 -0.000021123 9 1 -0.000017652 0.000076908 -0.000008229 10 1 0.000050102 -0.000081270 -0.000066412 11 1 -0.000110758 -0.000041629 0.000037978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762260 RMS 0.000930762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855288 RMS 0.000449704 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.15D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.3673D+00 5.0875D-01 Trust test= 1.02D+00 RLast= 1.70D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.01218 0.04057 0.04426 0.05405 Eigenvalues --- 0.05454 0.05505 0.07978 0.10775 0.13748 Eigenvalues --- 0.14815 0.15459 0.15963 0.16590 0.16991 Eigenvalues --- 0.21253 0.29512 0.31687 0.33832 0.33979 Eigenvalues --- 0.34110 0.34201 0.34377 0.34521 0.35059 Eigenvalues --- 0.352511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31001470D-06 EMin= 2.77138931D-03 Quartic linear search produced a step of 0.05000. Iteration 1 RMS(Cart)= 0.00112912 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07005 0.00011 -0.00004 0.00032 0.00028 2.07033 R2 2.92251 -0.00007 0.00012 -0.00033 -0.00021 2.92230 R3 2.07090 0.00003 -0.00002 -0.00003 -0.00005 2.07085 R4 2.07116 -0.00001 -0.00000 0.00013 0.00013 2.07129 R5 2.89786 -0.00012 0.00004 -0.00072 -0.00067 2.89719 R6 2.07311 -0.00001 -0.00001 0.00003 0.00003 2.07313 R7 2.07402 0.00001 -0.00002 0.00003 0.00002 2.07404 R8 2.07255 0.00006 -0.00001 0.00022 0.00021 2.07276 R9 2.07163 0.00007 -0.00001 0.00020 0.00019 2.07181 R10 2.07364 -0.00003 -0.00000 -0.00008 -0.00008 2.07357 A1 1.95198 0.00017 -0.00005 0.00130 0.00124 1.95322 A2 1.85699 0.00062 0.00124 -0.00003 0.00120 1.85819 A3 1.88399 -0.00073 -0.00118 -0.00076 -0.00194 1.88204 A4 1.94645 0.00041 0.00067 0.00025 0.00091 1.94736 A5 1.94967 -0.00048 -0.00059 -0.00076 -0.00135 1.94832 A6 1.86999 0.00003 -0.00003 -0.00005 -0.00007 1.86991 A7 1.97710 0.00016 -0.00001 0.00093 0.00091 1.97801 A8 1.92023 -0.00004 0.00008 -0.00066 -0.00059 1.91964 A9 1.91419 -0.00013 0.00008 -0.00087 -0.00080 1.91339 A10 1.91134 -0.00068 -0.00126 0.00089 -0.00037 1.91097 A11 1.89082 0.00068 0.00117 -0.00004 0.00113 1.89194 A12 1.84529 0.00002 -0.00002 -0.00033 -0.00034 1.84495 A13 1.93531 -0.00002 0.00003 -0.00003 0.00000 1.93531 A14 1.94608 0.00012 -0.00004 0.00068 0.00064 1.94672 A15 1.94218 0.00005 -0.00006 0.00043 0.00036 1.94255 A16 1.88172 -0.00007 0.00003 -0.00057 -0.00055 1.88117 A17 1.87612 -0.00003 0.00002 -0.00033 -0.00031 1.87581 A18 1.87947 -0.00007 0.00003 -0.00025 -0.00022 1.87925 D1 1.88495 -0.00186 0.00000 0.00000 0.00000 1.88495 D2 -0.26077 -0.00105 0.00160 -0.00133 0.00027 -0.26049 D3 -2.28346 -0.00097 0.00153 -0.00004 0.00149 -2.28197 D4 -2.32109 -0.00068 0.00198 0.00100 0.00298 -2.31810 D5 1.81638 0.00013 0.00357 -0.00032 0.00326 1.81964 D6 -0.20632 0.00021 0.00351 0.00096 0.00447 -0.20184 D7 -0.22896 -0.00069 0.00200 0.00059 0.00259 -0.22638 D8 -2.37468 0.00012 0.00360 -0.00073 0.00286 -2.37182 D9 1.88581 0.00020 0.00353 0.00055 0.00408 1.88989 D10 1.05274 0.00030 0.00041 -0.00035 0.00006 1.05280 D11 -3.13344 0.00028 0.00044 -0.00064 -0.00020 -3.13364 D12 -1.03460 0.00031 0.00040 -0.00019 0.00021 -1.03440 D13 -3.07983 -0.00016 -0.00046 0.00012 -0.00034 -3.08017 D14 -0.98282 -0.00018 -0.00043 -0.00017 -0.00060 -0.98342 D15 1.11602 -0.00015 -0.00047 0.00027 -0.00020 1.11582 D16 -1.07515 -0.00013 -0.00049 0.00017 -0.00033 -1.07548 D17 1.02186 -0.00015 -0.00046 -0.00012 -0.00059 1.02127 D18 3.12069 -0.00012 -0.00050 0.00032 -0.00018 3.12051 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-1.145379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.558901 -0.748086 0.617638 2 6 0 -0.001738 0.074893 1.078671 3 6 0 1.406870 -0.367932 1.538155 4 6 0 2.535037 0.195619 0.666302 5 1 0 2.532467 1.292327 0.684260 6 1 0 3.518697 -0.142638 1.012705 7 1 0 2.424566 -0.117080 -0.379665 8 1 0 1.468985 -1.463108 1.554295 9 1 0 -0.608086 0.427154 1.920769 10 1 0 0.049191 0.894167 0.352318 11 1 0 1.575233 -0.045477 2.573654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095571 0.000000 3 C 2.203662 1.546414 0.000000 4 C 3.235027 2.572907 1.533127 0.000000 5 H 3.704630 2.838997 2.180038 1.096859 0.000000 6 H 4.141190 3.527767 2.187846 1.096357 1.771906 7 H 3.208404 2.837349 2.185558 1.097283 1.769182 8 H 2.345401 2.180526 1.097055 2.162492 3.079023 9 H 1.755494 1.095845 2.199683 3.392126 3.484330 10 H 1.771205 1.096081 2.200545 2.601151 2.536805 11 H 2.978957 2.176305 1.097534 2.148800 2.505161 6 7 8 9 10 6 H 0.000000 7 H 1.771008 0.000000 8 H 2.497655 2.542662 0.000000 9 H 4.263753 3.845148 2.832247 0.000000 10 H 3.680835 2.683435 3.002884 1.763563 0.000000 11 H 2.494606 3.073855 1.749302 2.327342 2.854132 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4676401 8.2483683 7.3172188 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0010941663 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000202 -0.000279 0.000487 Rot= 1.000000 -0.000018 -0.000048 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139785698 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000870331 0.000586463 -0.002125301 2 6 -0.001122607 -0.001279505 0.002280251 3 6 0.000397417 0.002090684 0.000845587 4 6 -0.000152574 -0.001405971 -0.000989961 5 1 0.000013269 0.000013039 -0.000004881 6 1 0.000012228 0.000011632 -0.000007167 7 1 0.000001980 0.000003527 -0.000002030 8 1 -0.000008483 -0.000005420 0.000004937 9 1 -0.000007213 -0.000000174 0.000000118 10 1 -0.000007356 -0.000002433 -0.000003802 11 1 0.000003010 -0.000011840 0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280251 RMS 0.000815389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721144 RMS 0.000412845 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.15D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-03 DXNew= 1.3673D+00 2.8285D-02 Trust test= 1.02D+00 RLast= 9.43D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.01184 0.04084 0.04453 0.05399 Eigenvalues --- 0.05458 0.05503 0.07911 0.10905 0.13725 Eigenvalues --- 0.14585 0.15576 0.15824 0.16708 0.16886 Eigenvalues --- 0.21578 0.29499 0.31616 0.33832 0.33977 Eigenvalues --- 0.34103 0.34186 0.34305 0.34494 0.35047 Eigenvalues --- 0.352311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36605021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03983 -0.03983 Iteration 1 RMS(Cart)= 0.00012429 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07033 0.00001 0.00001 0.00002 0.00003 2.07036 R2 2.92230 -0.00000 -0.00001 0.00000 -0.00001 2.92229 R3 2.07085 0.00000 -0.00000 0.00001 0.00001 2.07085 R4 2.07129 0.00000 0.00001 0.00000 0.00001 2.07130 R5 2.89719 -0.00003 -0.00003 -0.00009 -0.00011 2.89708 R6 2.07313 0.00001 0.00000 0.00002 0.00002 2.07315 R7 2.07404 -0.00000 0.00000 -0.00000 -0.00000 2.07403 R8 2.07276 0.00001 0.00001 0.00003 0.00004 2.07280 R9 2.07181 0.00001 0.00001 0.00001 0.00002 2.07183 R10 2.07357 0.00000 -0.00000 0.00001 0.00000 2.07357 A1 1.95322 -0.00000 0.00005 -0.00008 -0.00003 1.95319 A2 1.85819 0.00062 0.00005 -0.00005 -0.00001 1.85818 A3 1.88204 -0.00062 -0.00008 -0.00002 -0.00010 1.88195 A4 1.94736 0.00034 0.00004 0.00004 0.00008 1.94744 A5 1.94832 -0.00033 -0.00005 0.00011 0.00006 1.94838 A6 1.86991 -0.00000 -0.00000 -0.00001 -0.00001 1.86990 A7 1.97801 -0.00002 0.00004 -0.00014 -0.00010 1.97791 A8 1.91964 0.00002 -0.00002 -0.00007 -0.00010 1.91954 A9 1.91339 -0.00000 -0.00003 0.00015 0.00012 1.91351 A10 1.91097 -0.00061 -0.00001 0.00008 0.00006 1.91104 A11 1.89194 0.00063 0.00004 0.00006 0.00010 1.89205 A12 1.84495 -0.00001 -0.00001 -0.00006 -0.00008 1.84487 A13 1.93531 0.00001 0.00000 0.00007 0.00007 1.93538 A14 1.94672 0.00002 0.00003 0.00013 0.00016 1.94688 A15 1.94255 -0.00000 0.00001 -0.00001 0.00000 1.94255 A16 1.88117 -0.00002 -0.00002 -0.00011 -0.00013 1.88104 A17 1.87581 -0.00001 -0.00001 -0.00005 -0.00007 1.87574 A18 1.87925 -0.00001 -0.00001 -0.00003 -0.00004 1.87921 D1 1.88495 -0.00172 0.00000 0.00000 0.00000 1.88495 D2 -0.26049 -0.00093 0.00001 0.00005 0.00006 -0.26043 D3 -2.28197 -0.00093 0.00006 0.00008 0.00014 -2.28183 D4 -2.31810 -0.00069 0.00012 -0.00010 0.00002 -2.31808 D5 1.81964 0.00010 0.00013 -0.00004 0.00009 1.81973 D6 -0.20184 0.00010 0.00018 -0.00001 0.00017 -0.20168 D7 -0.22638 -0.00069 0.00010 -0.00000 0.00010 -0.22627 D8 -2.37182 0.00010 0.00011 0.00005 0.00016 -2.37166 D9 1.88989 0.00011 0.00016 0.00008 0.00024 1.89013 D10 1.05280 0.00029 0.00000 0.00013 0.00014 1.05293 D11 -3.13364 0.00029 -0.00001 0.00013 0.00012 -3.13352 D12 -1.03440 0.00029 0.00001 0.00017 0.00017 -1.03422 D13 -3.08017 -0.00015 -0.00001 -0.00000 -0.00002 -3.08018 D14 -0.98342 -0.00015 -0.00002 -0.00001 -0.00003 -0.98345 D15 1.11582 -0.00015 -0.00001 0.00003 0.00002 1.11585 D16 -1.07548 -0.00014 -0.00001 -0.00000 -0.00002 -1.07549 D17 1.02127 -0.00014 -0.00002 -0.00001 -0.00003 1.02124 D18 3.12051 -0.00014 -0.00001 0.00003 0.00002 3.12053 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.033021D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5464 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9112 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.4663 -DE/DX = 0.0006 ! ! A3 A(1,2,10) 107.8331 -DE/DX = -0.0006 ! ! A4 A(3,2,9) 111.5757 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 111.6303 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3318 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9873 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6294 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.4908 -DE/DX = -0.0006 ! ! A11 A(4,3,11) 108.4004 -DE/DX = 0.0006 ! ! A12 A(8,3,11) 105.7077 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8853 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5389 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2996 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7831 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.476 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6732 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 107.9999 -DE/DX = -0.0017 ! ! D2 D(1,2,3,8) -14.9251 -DE/DX = -0.0009 ! ! D3 D(1,2,3,11) -130.7473 -DE/DX = -0.0009 ! ! D4 D(9,2,3,4) -132.8175 -DE/DX = -0.0007 ! ! D5 D(9,2,3,8) 104.2575 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -11.5647 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -12.9704 -DE/DX = -0.0007 ! ! D8 D(10,2,3,8) -135.8953 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 108.2825 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.3209 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.5442 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.2667 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.4805 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.3456 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 63.9319 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.6204 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.5144 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.7919 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637527 RMS(Int)= 0.00730668 Iteration 2 RMS(Cart)= 0.00005419 RMS(Int)= 0.00730650 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00730650 Iteration 1 RMS(Cart)= 0.00396337 RMS(Int)= 0.00454449 Iteration 2 RMS(Cart)= 0.00246449 RMS(Int)= 0.00505053 Iteration 3 RMS(Cart)= 0.00153258 RMS(Int)= 0.00578156 Iteration 4 RMS(Cart)= 0.00095310 RMS(Int)= 0.00634402 Iteration 5 RMS(Cart)= 0.00059274 RMS(Int)= 0.00672470 Iteration 6 RMS(Cart)= 0.00036864 RMS(Int)= 0.00697132 Iteration 7 RMS(Cart)= 0.00022927 RMS(Int)= 0.00712810 Iteration 8 RMS(Cart)= 0.00014259 RMS(Int)= 0.00722682 Iteration 9 RMS(Cart)= 0.00008868 RMS(Int)= 0.00728868 Iteration 10 RMS(Cart)= 0.00005515 RMS(Int)= 0.00732732 Iteration 11 RMS(Cart)= 0.00003430 RMS(Int)= 0.00735141 Iteration 12 RMS(Cart)= 0.00002133 RMS(Int)= 0.00736643 Iteration 13 RMS(Cart)= 0.00001327 RMS(Int)= 0.00737577 Iteration 14 RMS(Cart)= 0.00000825 RMS(Int)= 0.00738159 Iteration 15 RMS(Cart)= 0.00000513 RMS(Int)= 0.00738521 Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.00738746 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738886 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00738973 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.580075 -0.754681 0.648897 2 6 0 -0.000157 0.074832 1.068568 3 6 0 1.405735 -0.377399 1.527210 4 6 0 2.538236 0.199033 0.669598 5 1 0 2.530379 1.295545 0.697081 6 1 0 3.520727 -0.137550 1.020950 7 1 0 2.437742 -0.104951 -0.379947 8 1 0 1.456097 -1.472999 1.553556 9 1 0 -0.590748 0.435647 1.918234 10 1 0 0.042522 0.889146 0.336115 11 1 0 1.581863 -0.046783 2.558840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095682 0.000000 3 C 2.203910 1.546415 0.000000 4 C 3.260961 2.572556 1.533078 0.000000 5 H 3.725678 2.834035 2.180064 1.096885 0.000000 6 H 4.163635 3.527605 2.187925 1.096369 1.771847 7 H 3.253905 2.841456 2.185524 1.097293 1.769170 8 H 2.341023 2.179833 1.097073 2.179013 3.090707 9 H 1.740175 1.095865 2.190865 3.377221 3.460069 10 H 1.785392 1.096091 2.209342 2.610758 2.546545 11 H 2.970349 2.176806 1.097537 2.131738 2.483480 6 7 8 9 10 6 H 0.000000 7 H 1.770997 0.000000 8 H 2.515908 2.563907 0.000000 9 H 4.247105 3.840006 2.822321 0.000000 10 H 3.690666 2.690364 3.009998 1.763461 0.000000 11 H 2.476396 3.061435 1.749430 2.315891 2.861125 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5036879 8.2442372 7.3114577 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9934009659 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005347 0.003699 -0.011214 Rot= 0.999998 -0.001490 0.000986 -0.000032 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139312639 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001799959 0.001115332 -0.004540927 2 6 -0.002979719 -0.002364670 0.006280550 3 6 0.001074669 0.005106332 0.001893196 4 6 -0.000061209 -0.003537339 -0.002670153 5 1 -0.000282130 -0.000160712 0.000228234 6 1 0.000029334 0.000027530 -0.000015590 7 1 0.000296283 0.000160177 -0.000218682 8 1 0.001382675 0.000383531 -0.001253237 9 1 0.000046173 0.001550619 0.000114298 10 1 0.000135978 -0.001367344 -0.000644835 11 1 -0.001442014 -0.000913455 0.000827146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280550 RMS 0.002072556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974874 RMS 0.001085196 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.01182 0.04071 0.04493 0.05399 Eigenvalues --- 0.05452 0.05497 0.07913 0.10887 0.13720 Eigenvalues --- 0.14555 0.15566 0.15834 0.16748 0.16874 Eigenvalues --- 0.21570 0.29498 0.31598 0.33833 0.33978 Eigenvalues --- 0.34103 0.34186 0.34305 0.34494 0.35052 Eigenvalues --- 0.352331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.36354766D-04 EMin= 2.77273463D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02114543 RMS(Int)= 0.00044164 Iteration 2 RMS(Cart)= 0.00041004 RMS(Int)= 0.00009638 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009638 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07054 -0.00006 0.00000 -0.00009 -0.00009 2.07045 R2 2.92230 0.00024 0.00000 0.00190 0.00190 2.92420 R3 2.07088 0.00057 0.00000 -0.00026 -0.00026 2.07062 R4 2.07131 -0.00058 0.00000 0.00015 0.00015 2.07146 R5 2.89710 0.00016 0.00000 -0.00095 -0.00095 2.89614 R6 2.07317 -0.00035 0.00000 0.00007 0.00007 2.07324 R7 2.07405 0.00027 0.00000 -0.00031 -0.00031 2.07374 R8 2.07281 -0.00015 0.00000 0.00040 0.00040 2.07321 R9 2.07184 0.00001 0.00000 0.00017 0.00017 2.07200 R10 2.07358 0.00014 0.00000 -0.00007 -0.00007 2.07352 A1 1.95345 0.00006 0.00000 0.00031 0.00004 1.95349 A2 1.83485 0.00163 0.00000 0.02514 0.02489 1.85974 A3 1.90404 -0.00156 0.00000 -0.02562 -0.02586 1.87818 A4 1.93509 0.00121 0.00000 0.01502 0.01493 1.95002 A5 1.96065 -0.00116 0.00000 -0.01218 -0.01227 1.94837 A6 1.86972 -0.00003 0.00000 -0.00074 -0.00067 1.86905 A7 1.97765 0.00027 0.00000 -0.00077 -0.00092 1.97672 A8 1.91867 0.00095 0.00000 0.00072 0.00053 1.91921 A9 1.91407 -0.00105 0.00000 0.00186 0.00171 1.91578 A10 1.93373 -0.00251 0.00000 -0.02436 -0.02434 1.90938 A11 1.86921 0.00235 0.00000 0.02471 0.02472 1.89393 A12 1.84511 0.00000 0.00000 -0.00135 -0.00118 1.84394 A13 1.93538 -0.00066 0.00000 0.00126 0.00125 1.93664 A14 1.94688 0.00005 0.00000 0.00135 0.00135 1.94823 A15 1.94255 0.00065 0.00000 -0.00083 -0.00083 1.94172 A16 1.88103 0.00019 0.00000 -0.00128 -0.00128 1.87975 A17 1.87575 -0.00000 0.00000 -0.00053 -0.00053 1.87522 A18 1.87921 -0.00024 0.00000 -0.00008 -0.00008 1.87913 D1 1.94778 -0.00397 0.00000 0.00000 0.00000 1.94778 D2 -0.22642 -0.00160 0.00000 0.03205 0.03207 -0.19435 D3 -2.24794 -0.00155 0.00000 0.03221 0.03220 -2.21574 D4 -2.29271 -0.00112 0.00000 0.04134 0.04142 -2.25129 D5 1.81627 0.00125 0.00000 0.07339 0.07348 1.88976 D6 -0.20525 0.00131 0.00000 0.07354 0.07362 -0.13163 D7 -0.20130 -0.00110 0.00000 0.04258 0.04249 -0.15881 D8 -2.37550 0.00127 0.00000 0.07463 0.07456 -2.30094 D9 1.88616 0.00133 0.00000 0.07478 0.07469 1.96085 D10 1.04246 0.00038 0.00000 0.00953 0.00952 1.05198 D11 3.13919 0.00020 0.00000 0.00966 0.00965 -3.13435 D12 -1.04470 0.00039 0.00000 0.00991 0.00990 -1.03481 D13 -3.07470 -0.00012 0.00000 -0.00904 -0.00894 -3.08363 D14 -0.97797 -0.00030 0.00000 -0.00891 -0.00880 -0.98677 D15 1.12132 -0.00011 0.00000 -0.00866 -0.00856 1.11277 D16 -1.07048 -0.00009 0.00000 -0.00933 -0.00943 -1.07991 D17 1.02624 -0.00027 0.00000 -0.00920 -0.00929 1.01695 D18 3.12554 -0.00008 0.00000 -0.00895 -0.00905 3.11649 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.076196 0.001800 NO RMS Displacement 0.021159 0.001200 NO Predicted change in Energy=-2.248844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.580863 -0.758355 0.661338 2 6 0 -0.001890 0.073235 1.078063 3 6 0 1.407091 -0.375113 1.534433 4 6 0 2.534824 0.202893 0.672514 5 1 0 2.530903 1.299503 0.704929 6 1 0 3.519551 -0.137227 1.014345 7 1 0 2.425571 -0.095495 -0.377727 8 1 0 1.470913 -1.470360 1.531418 9 1 0 -0.589003 0.475968 1.910963 10 1 0 0.051308 0.856522 0.313065 11 1 0 1.573916 -0.071731 2.575759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095633 0.000000 3 C 2.204797 1.547422 0.000000 4 C 3.260618 2.572197 1.532573 0.000000 5 H 3.730921 2.838662 2.180682 1.097096 0.000000 6 H 4.162187 3.528299 2.188508 1.096456 1.771258 7 H 3.249259 2.835553 2.184455 1.097258 1.768971 8 H 2.339610 2.181138 1.097109 2.160879 3.078766 9 H 1.756468 1.095727 2.202385 3.371442 3.444785 10 H 1.768830 1.096171 2.201548 2.593123 2.549154 11 H 2.963027 2.178823 1.097374 2.149676 2.509206 6 7 8 9 10 6 H 0.000000 7 H 1.770987 0.000000 8 H 2.498304 2.538987 0.000000 9 H 4.249722 3.827835 2.859283 0.000000 10 H 3.675328 2.649652 2.985640 1.762980 0.000000 11 H 2.495556 3.073916 1.748548 2.328120 2.880933 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4331444 8.2519144 7.3174022 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9967664878 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003612 -0.001500 0.009807 Rot= 1.000000 0.000187 -0.000542 -0.000484 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139537459 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000722281 0.000398317 -0.001628922 2 6 -0.001085871 -0.001028041 0.001880579 3 6 0.000095239 0.001549073 0.000654414 4 6 0.000297469 -0.000839959 -0.000976065 5 1 -0.000081841 -0.000088060 0.000019271 6 1 -0.000072580 -0.000072594 0.000047599 7 1 -0.000006867 -0.000023515 0.000013179 8 1 0.000046371 0.000037842 -0.000095072 9 1 0.000090290 0.000060799 0.000042017 10 1 0.000103064 -0.000038380 0.000012878 11 1 -0.000107555 0.000044520 0.000030121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880579 RMS 0.000645998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338432 RMS 0.000330726 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.25D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.3673D+00 5.2986D-01 Trust test= 1.00D+00 RLast= 1.77D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.01205 0.04081 0.04436 0.05397 Eigenvalues --- 0.05450 0.05492 0.07903 0.10785 0.13726 Eigenvalues --- 0.14658 0.15555 0.15813 0.16682 0.16861 Eigenvalues --- 0.21562 0.29510 0.31610 0.33823 0.33976 Eigenvalues --- 0.34103 0.34194 0.34302 0.34471 0.35047 Eigenvalues --- 0.352311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.63024647D-06 EMin= 2.77072308D-03 Quartic linear search produced a step of 0.03147. Iteration 1 RMS(Cart)= 0.00121931 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07045 -0.00006 -0.00000 -0.00020 -0.00020 2.07024 R2 2.92420 -0.00011 0.00006 -0.00027 -0.00021 2.92400 R3 2.07062 0.00001 -0.00001 -0.00004 -0.00005 2.07058 R4 2.07146 -0.00003 0.00000 -0.00006 -0.00005 2.07141 R5 2.89614 0.00022 -0.00003 0.00077 0.00074 2.89688 R6 2.07324 -0.00003 0.00000 -0.00007 -0.00007 2.07316 R7 2.07374 0.00002 -0.00001 0.00003 0.00002 2.07375 R8 2.07321 -0.00009 0.00001 -0.00026 -0.00024 2.07297 R9 2.07200 -0.00003 0.00001 -0.00012 -0.00011 2.07189 R10 2.07352 -0.00001 -0.00000 -0.00004 -0.00004 2.07348 A1 1.95349 -0.00000 0.00000 0.00031 0.00030 1.95379 A2 1.85974 0.00057 0.00078 0.00062 0.00140 1.86114 A3 1.87818 -0.00041 -0.00081 0.00060 -0.00022 1.87796 A4 1.95002 0.00017 0.00047 -0.00086 -0.00039 1.94962 A5 1.94837 -0.00039 -0.00039 -0.00081 -0.00120 1.94717 A6 1.86905 0.00009 -0.00002 0.00025 0.00023 1.86928 A7 1.97672 0.00026 -0.00003 0.00135 0.00131 1.97804 A8 1.91921 -0.00001 0.00002 0.00004 0.00005 1.91926 A9 1.91578 -0.00018 0.00005 -0.00110 -0.00105 1.91473 A10 1.90938 -0.00061 -0.00077 -0.00063 -0.00140 1.90799 A11 1.89393 0.00047 0.00078 -0.00023 0.00055 1.89449 A12 1.84394 0.00007 -0.00004 0.00050 0.00047 1.84441 A13 1.93664 -0.00008 0.00004 -0.00013 -0.00009 1.93654 A14 1.94823 -0.00013 0.00004 -0.00115 -0.00111 1.94712 A15 1.94172 0.00001 -0.00003 -0.00015 -0.00017 1.94154 A16 1.87975 0.00012 -0.00004 0.00084 0.00080 1.88055 A17 1.87522 0.00004 -0.00002 0.00042 0.00040 1.87562 A18 1.87913 0.00005 -0.00000 0.00027 0.00027 1.87940 D1 1.94778 -0.00134 0.00000 0.00000 0.00000 1.94778 D2 -0.19435 -0.00072 0.00101 -0.00016 0.00085 -0.19351 D3 -2.21574 -0.00069 0.00101 -0.00016 0.00085 -2.21489 D4 -2.25129 -0.00050 0.00130 0.00042 0.00172 -2.24957 D5 1.88976 0.00013 0.00231 0.00025 0.00257 1.89232 D6 -0.13163 0.00015 0.00232 0.00025 0.00257 -0.12906 D7 -0.15881 -0.00054 0.00134 -0.00042 0.00092 -0.15789 D8 -2.30094 0.00008 0.00235 -0.00058 0.00176 -2.29918 D9 1.96085 0.00011 0.00235 -0.00058 0.00177 1.96262 D10 1.05198 0.00019 0.00030 -0.00189 -0.00159 1.05039 D11 -3.13435 0.00019 0.00030 -0.00169 -0.00139 -3.13574 D12 -1.03481 0.00018 0.00031 -0.00223 -0.00192 -1.03673 D13 -3.08363 -0.00010 -0.00028 -0.00137 -0.00165 -3.08528 D14 -0.98677 -0.00010 -0.00028 -0.00117 -0.00144 -0.98822 D15 1.11277 -0.00011 -0.00027 -0.00171 -0.00197 1.11079 D16 -1.07991 -0.00009 -0.00030 -0.00123 -0.00153 -1.08144 D17 1.01695 -0.00008 -0.00029 -0.00103 -0.00132 1.01563 D18 3.11649 -0.00010 -0.00028 -0.00157 -0.00185 3.11464 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-1.020963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.581676 -0.758336 0.661967 2 6 0 -0.002572 0.073037 1.078659 3 6 0 1.406828 -0.374864 1.533797 4 6 0 2.535342 0.203200 0.672244 5 1 0 2.530721 1.299702 0.703831 6 1 0 3.519334 -0.136903 1.016009 7 1 0 2.427257 -0.096457 -0.377735 8 1 0 1.471451 -1.470021 1.529444 9 1 0 -0.588305 0.476672 1.912062 10 1 0 0.051063 0.855972 0.313369 11 1 0 1.572880 -0.072161 2.575453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095525 0.000000 3 C 2.204833 1.547312 0.000000 4 C 3.261972 2.573543 1.532963 0.000000 5 H 3.731526 2.839502 2.180860 1.096967 0.000000 6 H 4.162908 3.528713 2.188015 1.096396 1.771622 7 H 3.251575 2.837935 2.184660 1.097239 1.769110 8 H 2.339732 2.181050 1.097071 2.160168 3.078158 9 H 1.757278 1.095703 2.201989 3.371810 3.444636 10 H 1.768578 1.096144 2.200569 2.593559 2.549129 11 H 2.962158 2.177963 1.097383 2.150433 2.510465 6 7 8 9 10 6 H 0.000000 7 H 1.771098 0.000000 8 H 2.496926 2.537237 0.000000 9 H 4.248774 3.829524 2.859826 0.000000 10 H 3.675379 2.651612 2.984391 1.763087 0.000000 11 H 2.494943 3.074389 1.748839 2.326376 2.879997 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4562148 8.2455065 7.3142180 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9910408017 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000349 0.000156 0.000123 Rot= 1.000000 -0.000035 -0.000047 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139538540 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000643498 0.000357854 -0.001562537 2 6 -0.000848594 -0.000860365 0.001694963 3 6 0.000212576 0.001444229 0.000644571 4 6 -0.000003078 -0.000931955 -0.000792071 5 1 -0.000020275 -0.000015263 0.000007343 6 1 -0.000015807 -0.000016730 0.000008445 7 1 -0.000004492 -0.000003701 0.000006980 8 1 -0.000001410 0.000000331 0.000000877 9 1 0.000019729 0.000009218 -0.000006006 10 1 0.000002114 0.000011773 -0.000007382 11 1 0.000015738 0.000004610 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694963 RMS 0.000586765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245926 RMS 0.000298969 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-06 DEPred=-1.02D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 1.3673D+00 2.3425D-02 Trust test= 1.06D+00 RLast= 7.81D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.01195 0.04070 0.04423 0.05397 Eigenvalues --- 0.05413 0.05499 0.07889 0.11336 0.13484 Eigenvalues --- 0.14047 0.15617 0.15729 0.16397 0.16856 Eigenvalues --- 0.21779 0.29050 0.31590 0.33903 0.33981 Eigenvalues --- 0.34054 0.34144 0.34282 0.34442 0.35026 Eigenvalues --- 0.352231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.58608821D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02391 -0.02391 Iteration 1 RMS(Cart)= 0.00010750 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07024 -0.00002 -0.00000 -0.00006 -0.00006 2.07018 R2 2.92400 -0.00001 -0.00000 -0.00002 -0.00002 2.92397 R3 2.07058 -0.00001 -0.00000 -0.00004 -0.00004 2.07054 R4 2.07141 0.00001 -0.00000 0.00004 0.00004 2.07145 R5 2.89688 0.00004 0.00002 0.00015 0.00016 2.89704 R6 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 R7 2.07375 0.00001 0.00000 0.00002 0.00002 2.07378 R8 2.07297 -0.00001 -0.00001 -0.00005 -0.00005 2.07291 R9 2.07189 -0.00001 -0.00000 -0.00002 -0.00002 2.07187 R10 2.07348 -0.00001 -0.00000 -0.00002 -0.00002 2.07346 A1 1.95379 -0.00002 0.00001 -0.00015 -0.00014 1.95365 A2 1.86114 0.00047 0.00003 0.00023 0.00026 1.86140 A3 1.87796 -0.00044 -0.00001 0.00002 0.00002 1.87797 A4 1.94962 0.00024 -0.00001 -0.00003 -0.00004 1.94959 A5 1.94717 -0.00024 -0.00003 -0.00002 -0.00004 1.94713 A6 1.86928 0.00000 0.00001 -0.00004 -0.00004 1.86924 A7 1.97804 0.00001 0.00003 0.00001 0.00004 1.97808 A8 1.91926 0.00001 0.00000 -0.00001 -0.00001 1.91925 A9 1.91473 -0.00000 -0.00003 0.00013 0.00011 1.91484 A10 1.90799 -0.00045 -0.00003 0.00001 -0.00002 1.90796 A11 1.89449 0.00044 0.00001 -0.00014 -0.00013 1.89436 A12 1.84441 -0.00000 0.00001 -0.00000 0.00001 1.84442 A13 1.93654 -0.00002 -0.00000 -0.00014 -0.00014 1.93640 A14 1.94712 -0.00003 -0.00003 -0.00016 -0.00018 1.94693 A15 1.94154 -0.00000 -0.00000 -0.00003 -0.00003 1.94151 A16 1.88055 0.00003 0.00002 0.00020 0.00022 1.88076 A17 1.87562 0.00001 0.00001 0.00009 0.00010 1.87572 A18 1.87940 0.00001 0.00001 0.00006 0.00006 1.87946 D1 1.94778 -0.00125 0.00000 0.00000 0.00000 1.94779 D2 -0.19351 -0.00068 0.00002 -0.00001 0.00001 -0.19350 D3 -2.21489 -0.00068 0.00002 -0.00008 -0.00005 -2.21495 D4 -2.24957 -0.00049 0.00004 0.00017 0.00021 -2.24936 D5 1.89232 0.00008 0.00006 0.00016 0.00022 1.89254 D6 -0.12906 0.00007 0.00006 0.00009 0.00016 -0.12890 D7 -0.15789 -0.00049 0.00002 0.00008 0.00011 -0.15778 D8 -2.29918 0.00007 0.00004 0.00007 0.00011 -2.29907 D9 1.96262 0.00007 0.00004 0.00001 0.00005 1.96267 D10 1.05039 0.00021 -0.00004 0.00013 0.00009 1.05048 D11 -3.13574 0.00021 -0.00003 0.00018 0.00014 -3.13559 D12 -1.03673 0.00021 -0.00005 0.00012 0.00008 -1.03665 D13 -3.08528 -0.00010 -0.00004 0.00013 0.00009 -3.08519 D14 -0.98822 -0.00010 -0.00003 0.00018 0.00014 -0.98807 D15 1.11079 -0.00011 -0.00005 0.00012 0.00008 1.11087 D16 -1.08144 -0.00011 -0.00004 0.00005 0.00001 -1.08142 D17 1.01563 -0.00010 -0.00003 0.00010 0.00007 1.01569 D18 3.11464 -0.00011 -0.00004 0.00005 0.00000 3.11464 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.898477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5473 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0957 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9441 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.6354 -DE/DX = 0.0005 ! ! A3 A(1,2,10) 107.5989 -DE/DX = -0.0004 ! ! A4 A(3,2,9) 111.7051 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 111.5648 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.1017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3332 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9654 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7059 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.3196 -DE/DX = -0.0004 ! ! A11 A(4,3,11) 108.5461 -DE/DX = 0.0004 ! ! A12 A(8,3,11) 105.6769 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9556 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5617 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2421 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7475 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4651 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6816 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 111.5998 -DE/DX = -0.0012 ! ! D2 D(1,2,3,8) -11.0872 -DE/DX = -0.0007 ! ! D3 D(1,2,3,11) -126.9039 -DE/DX = -0.0007 ! ! D4 D(9,2,3,4) -128.8907 -DE/DX = -0.0005 ! ! D5 D(9,2,3,8) 108.4222 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -7.3945 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -9.0462 -DE/DX = -0.0005 ! ! D8 D(10,2,3,8) -131.7333 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) 112.45 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.1828 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.6645 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.4 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -176.7734 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.6206 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.6438 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.9617 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.1911 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.4556 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00638947 RMS(Int)= 0.00730617 Iteration 2 RMS(Cart)= 0.00005447 RMS(Int)= 0.00730599 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00730599 Iteration 1 RMS(Cart)= 0.00397144 RMS(Int)= 0.00454347 Iteration 2 RMS(Cart)= 0.00246909 RMS(Int)= 0.00504944 Iteration 3 RMS(Cart)= 0.00153520 RMS(Int)= 0.00578025 Iteration 4 RMS(Cart)= 0.00095459 RMS(Int)= 0.00634244 Iteration 5 RMS(Cart)= 0.00059358 RMS(Int)= 0.00672287 Iteration 6 RMS(Cart)= 0.00036911 RMS(Int)= 0.00696930 Iteration 7 RMS(Cart)= 0.00022953 RMS(Int)= 0.00712593 Iteration 8 RMS(Cart)= 0.00014273 RMS(Int)= 0.00722455 Iteration 9 RMS(Cart)= 0.00008876 RMS(Int)= 0.00728633 Iteration 10 RMS(Cart)= 0.00005520 RMS(Int)= 0.00732492 Iteration 11 RMS(Cart)= 0.00003432 RMS(Int)= 0.00734898 Iteration 12 RMS(Cart)= 0.00002134 RMS(Int)= 0.00736397 Iteration 13 RMS(Cart)= 0.00001327 RMS(Int)= 0.00737330 Iteration 14 RMS(Cart)= 0.00000825 RMS(Int)= 0.00737910 Iteration 15 RMS(Cart)= 0.00000513 RMS(Int)= 0.00738271 Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.00738496 Iteration 17 RMS(Cart)= 0.00000198 RMS(Int)= 0.00738636 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00738723 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.602135 -0.763469 0.693878 2 6 0 -0.001181 0.072540 1.068380 3 6 0 1.405639 -0.384301 1.522578 4 6 0 2.538566 0.206645 0.675503 5 1 0 2.528236 1.302768 0.716607 6 1 0 3.521190 -0.131861 1.024680 7 1 0 2.440695 -0.084439 -0.377884 8 1 0 1.458909 -1.480071 1.528578 9 1 0 -0.570523 0.484655 1.908954 10 1 0 0.043529 0.850430 0.297354 11 1 0 1.579398 -0.073057 2.560472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095586 0.000000 3 C 2.204919 1.547302 0.000000 4 C 3.287166 2.573451 1.533061 0.000000 5 H 3.750876 2.834635 2.180829 1.096943 0.000000 6 H 4.184515 3.528567 2.187963 1.096385 1.771730 7 H 3.296752 2.842372 2.184723 1.097238 1.769157 8 H 2.336267 2.180424 1.097080 2.176788 3.089814 9 H 1.742189 1.095698 2.193077 3.356356 3.419547 10 H 1.782914 1.096172 2.209317 2.604355 2.560108 11 H 2.952952 2.178479 1.097402 2.133389 2.488579 6 7 8 9 10 6 H 0.000000 7 H 1.771130 0.000000 8 H 2.514873 2.558572 0.000000 9 H 4.231329 3.823732 2.850163 0.000000 10 H 3.686194 2.660138 2.991730 1.762982 0.000000 11 H 2.476423 3.062009 1.749003 2.314666 2.886767 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4942147 8.2406931 7.3076743 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9816286016 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005306 0.003397 -0.011440 Rot= 0.999998 -0.001494 0.000997 -0.000069 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139144842 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001524833 0.000773961 -0.004003257 2 6 -0.002555801 -0.001710057 0.005768247 3 6 0.000906715 0.004386087 0.001695929 4 6 -0.000042773 -0.003105723 -0.002442062 5 1 -0.000287512 -0.000163965 0.000227389 6 1 0.000017593 0.000023786 -0.000010319 7 1 0.000293693 0.000162710 -0.000214065 8 1 0.001399467 0.000402506 -0.001257530 9 1 0.000085313 0.001557293 0.000032098 10 1 0.000110146 -0.001403276 -0.000601165 11 1 -0.001451673 -0.000923323 0.000804735 ------------------------------------------------------------------- Cartesian Forces: Max 0.005768247 RMS 0.001847461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496697 RMS 0.000986802 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.01191 0.04058 0.04463 0.05394 Eigenvalues --- 0.05407 0.05496 0.07890 0.11310 0.13457 Eigenvalues --- 0.14063 0.15609 0.15727 0.16429 0.16857 Eigenvalues --- 0.21775 0.29052 0.31574 0.33904 0.33982 Eigenvalues --- 0.34054 0.34144 0.34283 0.34442 0.35033 Eigenvalues --- 0.352241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.42960898D-04 EMin= 2.78669397D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02117281 RMS(Int)= 0.00044952 Iteration 2 RMS(Cart)= 0.00041733 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009743 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07036 -0.00006 0.00000 -0.00071 -0.00071 2.06964 R2 2.92398 0.00018 0.00000 0.00136 0.00136 2.92533 R3 2.07057 0.00057 0.00000 -0.00059 -0.00059 2.06998 R4 2.07146 -0.00057 0.00000 0.00043 0.00043 2.07190 R5 2.89707 0.00014 0.00000 0.00085 0.00085 2.89792 R6 2.07318 -0.00034 0.00000 -0.00001 -0.00001 2.07317 R7 2.07379 0.00027 0.00000 -0.00008 -0.00008 2.07371 R8 2.07292 -0.00015 0.00000 -0.00023 -0.00023 2.07270 R9 2.07187 0.00001 0.00000 -0.00011 -0.00011 2.07175 R10 2.07348 0.00014 0.00000 -0.00021 -0.00021 2.07326 A1 1.95386 0.00004 0.00000 -0.00061 -0.00089 1.95297 A2 1.83819 0.00146 0.00000 0.02722 0.02698 1.86517 A3 1.90016 -0.00139 0.00000 -0.02507 -0.02535 1.87482 A4 1.93724 0.00112 0.00000 0.01429 0.01420 1.95144 A5 1.95941 -0.00108 0.00000 -0.01312 -0.01323 1.94618 A6 1.86909 -0.00002 0.00000 -0.00076 -0.00069 1.86840 A7 1.97784 0.00020 0.00000 0.00005 -0.00010 1.97775 A8 1.91841 0.00097 0.00000 0.00111 0.00095 1.91935 A9 1.91542 -0.00104 0.00000 0.00172 0.00157 1.91699 A10 1.93066 -0.00233 0.00000 -0.02491 -0.02489 1.90577 A11 1.87155 0.00219 0.00000 0.02337 0.02338 1.89493 A12 1.84463 0.00001 0.00000 -0.00069 -0.00052 1.84410 A13 1.93640 -0.00066 0.00000 -0.00012 -0.00012 1.93629 A14 1.94694 0.00004 0.00000 -0.00091 -0.00091 1.94603 A15 1.94151 0.00065 0.00000 -0.00111 -0.00111 1.94040 A16 1.88076 0.00020 0.00000 0.00104 0.00104 1.88180 A17 1.87572 0.00000 0.00000 0.00059 0.00059 1.87631 A18 1.87946 -0.00023 0.00000 0.00064 0.00064 1.88010 D1 2.01061 -0.00350 0.00000 0.00000 0.00000 2.01062 D2 -0.15950 -0.00134 0.00000 0.03181 0.03184 -0.12766 D3 -2.18105 -0.00130 0.00000 0.03101 0.03102 -2.15004 D4 -2.22403 -0.00091 0.00000 0.04307 0.04314 -2.18089 D5 1.88904 0.00124 0.00000 0.07488 0.07497 1.96401 D6 -0.13251 0.00128 0.00000 0.07408 0.07415 -0.05836 D7 -0.13277 -0.00090 0.00000 0.04310 0.04300 -0.08977 D8 -2.30289 0.00126 0.00000 0.07491 0.07484 -2.22805 D9 1.95875 0.00130 0.00000 0.07411 0.07402 2.03276 D10 1.04000 0.00029 0.00000 0.00917 0.00916 1.04916 D11 3.13711 0.00012 0.00000 0.00980 0.00979 -3.13628 D12 -1.04713 0.00030 0.00000 0.00924 0.00923 -1.03790 D13 -3.07974 -0.00008 0.00000 -0.00859 -0.00849 -3.08823 D14 -0.98263 -0.00025 0.00000 -0.00796 -0.00786 -0.99049 D15 1.11632 -0.00007 0.00000 -0.00852 -0.00842 1.10790 D16 -1.07638 -0.00004 0.00000 -0.00921 -0.00931 -1.08568 D17 1.02074 -0.00022 0.00000 -0.00858 -0.00868 1.01206 D18 3.11968 -0.00004 0.00000 -0.00915 -0.00924 3.11044 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.076677 0.001800 NO RMS Displacement 0.021186 0.001200 NO Predicted change in Energy=-2.281009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.602517 -0.767007 0.706907 2 6 0 -0.003450 0.071235 1.078324 3 6 0 1.406397 -0.381871 1.529314 4 6 0 2.535729 0.210934 0.677932 5 1 0 2.528459 1.306716 0.725171 6 1 0 3.519160 -0.133060 1.019196 7 1 0 2.429264 -0.074651 -0.376007 8 1 0 1.473522 -1.476637 1.505710 9 1 0 -0.567342 0.525231 1.900382 10 1 0 0.051335 0.816432 0.275969 11 1 0 1.571765 -0.097482 2.576202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095209 0.000000 3 C 2.204636 1.548021 0.000000 4 C 3.287217 2.574346 1.533512 0.000000 5 H 3.755486 2.839312 2.181053 1.096823 0.000000 6 H 4.181822 3.529025 2.187669 1.096326 1.772256 7 H 3.292985 2.838038 2.184236 1.097124 1.769352 8 H 2.334867 2.181746 1.097076 2.159026 3.077204 9 H 1.759404 1.095384 2.203672 3.349958 3.402327 10 H 1.766497 1.096400 2.200681 2.588516 2.564821 11 H 2.944492 2.180231 1.097359 2.151226 2.512638 6 7 8 9 10 6 H 0.000000 7 H 1.771405 0.000000 8 H 2.495301 2.533745 0.000000 9 H 4.231942 3.810702 2.885892 0.000000 10 H 3.671475 2.621764 2.965307 1.762464 0.000000 11 H 2.493568 3.074307 1.748620 2.328150 2.904827 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4318373 8.2433744 7.3115630 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9794927976 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003987 -0.000948 0.009829 Rot= 1.000000 0.000146 -0.000584 -0.000469 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139374022 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000223879 0.000142220 -0.001040449 2 6 -0.000276328 -0.000454002 0.001139279 3 6 0.000375743 0.001165892 0.000300017 4 6 -0.000312880 -0.000900142 -0.000334161 5 1 0.000102662 0.000079980 -0.000040740 6 1 0.000072828 0.000094558 -0.000030897 7 1 0.000026450 0.000016052 -0.000025945 8 1 -0.000010320 0.000011863 -0.000071498 9 1 -0.000063080 0.000025235 0.000075853 10 1 0.000032429 -0.000121501 0.000018995 11 1 -0.000171384 -0.000060155 0.000009545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165892 RMS 0.000406166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822326 RMS 0.000209106 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.28D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.3673D+00 5.3267D-01 Trust test= 1.00D+00 RLast= 1.78D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01198 0.04073 0.04422 0.05405 Eigenvalues --- 0.05414 0.05503 0.07901 0.11194 0.13484 Eigenvalues --- 0.14041 0.15622 0.15731 0.16399 0.16907 Eigenvalues --- 0.21769 0.29048 0.31606 0.33873 0.33973 Eigenvalues --- 0.34058 0.34139 0.34291 0.34437 0.35024 Eigenvalues --- 0.352231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52264568D-06 EMin= 2.78401626D-03 Quartic linear search produced a step of 0.03554. Iteration 1 RMS(Cart)= 0.00123038 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06964 0.00012 -0.00003 0.00041 0.00039 2.07003 R2 2.92533 -0.00010 0.00005 -0.00031 -0.00026 2.92508 R3 2.06998 0.00010 -0.00002 0.00024 0.00022 2.07020 R4 2.07190 -0.00009 0.00002 -0.00017 -0.00015 2.07174 R5 2.89792 -0.00012 0.00003 -0.00073 -0.00070 2.89722 R6 2.07317 -0.00001 -0.00000 0.00002 0.00002 2.07319 R7 2.07371 -0.00003 -0.00000 -0.00014 -0.00015 2.07356 R8 2.07270 0.00008 -0.00001 0.00030 0.00029 2.07299 R9 2.07175 0.00003 -0.00000 0.00009 0.00008 2.07184 R10 2.07326 0.00002 -0.00001 0.00005 0.00004 2.07330 A1 1.95297 0.00015 -0.00003 0.00115 0.00110 1.95408 A2 1.86517 0.00021 0.00096 -0.00085 0.00010 1.86527 A3 1.87482 -0.00033 -0.00090 -0.00032 -0.00123 1.87358 A4 1.95144 0.00015 0.00050 -0.00018 0.00032 1.95175 A5 1.94618 -0.00024 -0.00047 -0.00014 -0.00061 1.94557 A6 1.86840 0.00005 -0.00002 0.00028 0.00026 1.86866 A7 1.97775 0.00010 -0.00000 0.00051 0.00050 1.97825 A8 1.91935 -0.00002 0.00003 -0.00062 -0.00059 1.91876 A9 1.91699 -0.00015 0.00006 -0.00087 -0.00082 1.91617 A10 1.90577 -0.00035 -0.00088 -0.00000 -0.00089 1.90489 A11 1.89493 0.00039 0.00083 0.00100 0.00183 1.89676 A12 1.84410 0.00002 -0.00002 -0.00003 -0.00004 1.84406 A13 1.93629 0.00012 -0.00000 0.00095 0.00094 1.93723 A14 1.94603 0.00012 -0.00003 0.00072 0.00069 1.94672 A15 1.94040 0.00001 -0.00004 0.00005 0.00001 1.94040 A16 1.88180 -0.00014 0.00004 -0.00112 -0.00109 1.88071 A17 1.87631 -0.00007 0.00002 -0.00046 -0.00044 1.87587 A18 1.88010 -0.00006 0.00002 -0.00024 -0.00022 1.87989 D1 2.01062 -0.00082 0.00000 0.00000 0.00000 2.01062 D2 -0.12766 -0.00043 0.00113 0.00011 0.00124 -0.12643 D3 -2.15004 -0.00036 0.00110 0.00101 0.00211 -2.14793 D4 -2.18089 -0.00034 0.00153 -0.00043 0.00111 -2.17978 D5 1.96401 0.00005 0.00266 -0.00032 0.00235 1.96636 D6 -0.05836 0.00012 0.00264 0.00058 0.00322 -0.05514 D7 -0.08977 -0.00034 0.00153 -0.00028 0.00124 -0.08853 D8 -2.22805 0.00006 0.00266 -0.00018 0.00248 -2.22557 D9 2.03276 0.00013 0.00263 0.00072 0.00335 2.03611 D10 1.04916 0.00012 0.00033 -0.00194 -0.00161 1.04755 D11 -3.13628 0.00010 0.00035 -0.00223 -0.00188 -3.13816 D12 -1.03790 0.00012 0.00033 -0.00201 -0.00168 -1.03958 D13 -3.08823 -0.00009 -0.00030 -0.00238 -0.00268 -3.09091 D14 -0.99049 -0.00010 -0.00028 -0.00268 -0.00295 -0.99344 D15 1.10790 -0.00009 -0.00030 -0.00246 -0.00275 1.10514 D16 -1.08568 -0.00003 -0.00033 -0.00189 -0.00222 -1.08790 D17 1.01206 -0.00005 -0.00031 -0.00218 -0.00249 1.00957 D18 3.11044 -0.00004 -0.00033 -0.00196 -0.00229 3.10815 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003339 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.030764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603533 -0.766450 0.707318 2 6 0 -0.003416 0.071217 1.078944 3 6 0 1.406568 -0.381712 1.529218 4 6 0 2.535697 0.210939 0.678124 5 1 0 2.528396 1.306950 0.723630 6 1 0 3.519567 -0.131363 1.019964 7 1 0 2.430126 -0.075847 -0.375601 8 1 0 1.473653 -1.476453 1.503944 9 1 0 -0.566958 0.526063 1.900927 10 1 0 0.051556 0.815574 0.275935 11 1 0 1.570666 -0.099077 2.576699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095413 0.000000 3 C 2.205459 1.547884 0.000000 4 C 3.287994 2.574349 1.533144 0.000000 5 H 3.756092 2.839605 2.181524 1.096979 0.000000 6 H 4.183424 3.529296 2.187871 1.096369 1.771716 7 H 3.294348 2.838918 2.183932 1.097145 1.769207 8 H 2.335255 2.181201 1.097086 2.158057 3.077126 9 H 1.759724 1.095500 2.203866 3.349779 3.402502 10 H 1.765795 1.096318 2.200061 2.588107 2.564491 11 H 2.943996 2.179451 1.097282 2.152205 2.515556 6 7 8 9 10 6 H 0.000000 7 H 1.771317 0.000000 8 H 2.495850 2.531645 0.000000 9 H 4.231783 3.811480 2.886479 0.000000 10 H 3.671154 2.622351 2.963740 1.762661 0.000000 11 H 2.494531 3.074945 1.748537 2.327425 2.904789 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4458398 8.2425242 7.3117581 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9822614422 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000094 0.000092 0.000451 Rot= 1.000000 -0.000013 -0.000039 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139375121 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000343959 0.000152675 -0.000898950 2 6 -0.000439688 -0.000409345 0.000947400 3 6 0.000171898 0.000848008 0.000356903 4 6 -0.000096641 -0.000588609 -0.000404125 5 1 0.000018028 0.000006421 -0.000010371 6 1 0.000016030 0.000009731 -0.000007677 7 1 0.000002979 0.000001799 -0.000007661 8 1 -0.000000918 -0.000007610 -0.000005849 9 1 -0.000006947 -0.000001406 0.000009721 10 1 0.000005636 -0.000007220 0.000014259 11 1 -0.000014337 -0.000004444 0.000006349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947400 RMS 0.000330523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717701 RMS 0.000172321 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-06 DEPred=-1.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.3673D+00 3.0483D-02 Trust test= 1.07D+00 RLast= 1.02D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00281 0.01200 0.04084 0.04410 0.05401 Eigenvalues --- 0.05411 0.05501 0.07793 0.10962 0.13249 Eigenvalues --- 0.14024 0.15459 0.15643 0.16416 0.17003 Eigenvalues --- 0.21708 0.29065 0.31437 0.33735 0.33985 Eigenvalues --- 0.34022 0.34171 0.34289 0.34450 0.34984 Eigenvalues --- 0.352671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.14854741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01927 -0.01927 Iteration 1 RMS(Cart)= 0.00010153 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00000 0.00001 0.00000 0.00001 2.07004 R2 2.92508 -0.00001 -0.00000 0.00000 -0.00000 2.92507 R3 2.07020 0.00001 0.00000 0.00003 0.00003 2.07023 R4 2.07174 -0.00001 -0.00000 -0.00004 -0.00005 2.07169 R5 2.89722 -0.00003 -0.00001 -0.00012 -0.00013 2.89709 R6 2.07319 0.00001 0.00000 0.00002 0.00002 2.07321 R7 2.07356 0.00000 -0.00000 0.00000 -0.00000 2.07356 R8 2.07299 0.00001 0.00001 0.00002 0.00003 2.07302 R9 2.07184 0.00001 0.00000 0.00003 0.00003 2.07187 R10 2.07330 0.00001 0.00000 0.00002 0.00002 2.07332 A1 1.95408 -0.00001 0.00002 -0.00006 -0.00004 1.95404 A2 1.86527 0.00026 0.00000 -0.00006 -0.00006 1.86521 A3 1.87358 -0.00025 -0.00002 0.00011 0.00008 1.87367 A4 1.95175 0.00014 0.00001 -0.00002 -0.00001 1.95174 A5 1.94557 -0.00015 -0.00001 0.00001 -0.00000 1.94557 A6 1.86866 0.00000 0.00001 0.00003 0.00004 1.86869 A7 1.97825 -0.00000 0.00001 -0.00003 -0.00002 1.97823 A8 1.91876 0.00001 -0.00001 -0.00007 -0.00008 1.91868 A9 1.91617 -0.00002 -0.00002 -0.00003 -0.00004 1.91613 A10 1.90489 -0.00026 -0.00002 -0.00005 -0.00007 1.90482 A11 1.89676 0.00027 0.00004 0.00018 0.00021 1.89698 A12 1.84406 -0.00000 -0.00000 0.00000 0.00000 1.84406 A13 1.93723 0.00002 0.00002 0.00017 0.00018 1.93741 A14 1.94672 0.00002 0.00001 0.00014 0.00015 1.94688 A15 1.94040 -0.00000 0.00000 -0.00003 -0.00003 1.94037 A16 1.88071 -0.00002 -0.00002 -0.00014 -0.00016 1.88055 A17 1.87587 -0.00001 -0.00001 -0.00008 -0.00009 1.87578 A18 1.87989 -0.00001 -0.00000 -0.00007 -0.00008 1.87981 D1 2.01062 -0.00072 0.00000 0.00000 0.00000 2.01062 D2 -0.12643 -0.00038 0.00002 0.00014 0.00016 -0.12626 D3 -2.14793 -0.00038 0.00004 0.00019 0.00023 -2.14770 D4 -2.17978 -0.00030 0.00002 -0.00014 -0.00011 -2.17989 D5 1.96636 0.00004 0.00005 0.00000 0.00005 1.96641 D6 -0.05514 0.00005 0.00006 0.00005 0.00012 -0.05502 D7 -0.08853 -0.00029 0.00002 -0.00010 -0.00008 -0.08860 D8 -2.22557 0.00004 0.00005 0.00004 0.00009 -2.22549 D9 2.03611 0.00005 0.00006 0.00009 0.00015 2.03626 D10 1.04755 0.00012 -0.00003 0.00015 0.00012 1.04767 D11 -3.13816 0.00012 -0.00004 0.00018 0.00014 -3.13802 D12 -1.03958 0.00012 -0.00003 0.00017 0.00013 -1.03945 D13 -3.09091 -0.00006 -0.00005 0.00000 -0.00005 -3.09096 D14 -0.99344 -0.00006 -0.00006 0.00003 -0.00003 -0.99346 D15 1.10514 -0.00006 -0.00005 0.00002 -0.00004 1.10511 D16 -1.08790 -0.00006 -0.00004 0.00008 0.00003 -1.08787 D17 1.00957 -0.00006 -0.00005 0.00011 0.00006 1.00962 D18 3.10815 -0.00006 -0.00004 0.00009 0.00005 3.10820 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.447693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5479 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0955 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9604 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.872 -DE/DX = 0.0003 ! ! A3 A(1,2,10) 107.3485 -DE/DX = -0.0002 ! ! A4 A(3,2,9) 111.8273 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 111.4732 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.0662 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3452 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9369 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7886 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.142 -DE/DX = -0.0003 ! ! A11 A(4,3,11) 108.6766 -DE/DX = 0.0003 ! ! A12 A(8,3,11) 105.6568 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9951 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.539 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1769 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7568 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4795 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7096 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 115.1999 -DE/DX = -0.0007 ! ! D2 D(1,2,3,8) -7.2437 -DE/DX = -0.0004 ! ! D3 D(1,2,3,11) -123.0673 -DE/DX = -0.0004 ! ! D4 D(9,2,3,4) -124.8921 -DE/DX = -0.0003 ! ! D5 D(9,2,3,8) 112.6643 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -3.1593 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -5.0722 -DE/DX = -0.0003 ! ! D8 D(10,2,3,8) -127.5158 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 116.6606 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 60.0203 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.8036 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.5636 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.096 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.9199 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.3201 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -62.3323 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 57.8439 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.0839 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640266 RMS(Int)= 0.00730557 Iteration 2 RMS(Cart)= 0.00005476 RMS(Int)= 0.00730539 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00730539 Iteration 1 RMS(Cart)= 0.00397909 RMS(Int)= 0.00454263 Iteration 2 RMS(Cart)= 0.00247354 RMS(Int)= 0.00504855 Iteration 3 RMS(Cart)= 0.00153778 RMS(Int)= 0.00577917 Iteration 4 RMS(Cart)= 0.00095609 RMS(Int)= 0.00634115 Iteration 5 RMS(Cart)= 0.00059446 RMS(Int)= 0.00672139 Iteration 6 RMS(Cart)= 0.00036962 RMS(Int)= 0.00696767 Iteration 7 RMS(Cart)= 0.00022982 RMS(Int)= 0.00712419 Iteration 8 RMS(Cart)= 0.00014290 RMS(Int)= 0.00722274 Iteration 9 RMS(Cart)= 0.00008885 RMS(Int)= 0.00728446 Iteration 10 RMS(Cart)= 0.00005525 RMS(Int)= 0.00732301 Iteration 11 RMS(Cart)= 0.00003435 RMS(Int)= 0.00734704 Iteration 12 RMS(Cart)= 0.00002136 RMS(Int)= 0.00736201 Iteration 13 RMS(Cart)= 0.00001328 RMS(Int)= 0.00737133 Iteration 14 RMS(Cart)= 0.00000826 RMS(Int)= 0.00737712 Iteration 15 RMS(Cart)= 0.00000514 RMS(Int)= 0.00738073 Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.00738297 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738437 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00738523 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623243 -0.769991 0.739746 2 6 0 -0.002024 0.070357 1.068458 3 6 0 1.405465 -0.391088 1.517891 4 6 0 2.538757 0.214294 0.681520 5 1 0 2.525773 1.309855 0.736114 6 1 0 3.521478 -0.125997 1.028689 7 1 0 2.443516 -0.064050 -0.375467 8 1 0 1.461432 -1.486666 1.503004 9 1 0 -0.548967 0.533317 1.897140 10 1 0 0.043323 0.809600 0.260166 11 1 0 1.576812 -0.099792 2.561838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095513 0.000000 3 C 2.205613 1.547884 0.000000 4 C 3.312167 2.574103 1.533087 0.000000 5 H 3.773867 2.834883 2.181622 1.096998 0.000000 6 H 4.204394 3.529193 2.187945 1.096387 1.771638 7 H 3.338722 2.843176 2.183875 1.097164 1.769179 8 H 2.332821 2.180563 1.097108 2.174564 3.088927 9 H 1.744617 1.095533 2.195030 3.333699 3.377131 10 H 1.780285 1.096299 2.208835 2.599831 2.576692 11 H 2.934182 2.179875 1.097287 2.135318 2.494173 6 7 8 9 10 6 H 0.000000 7 H 1.771297 0.000000 8 H 2.513997 2.552838 0.000000 9 H 4.213956 3.804806 2.877043 0.000000 10 H 3.682870 2.632152 2.971282 1.762619 0.000000 11 H 2.476481 3.062714 1.748674 2.315509 2.911404 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4845398 8.2386070 7.3054961 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9740024038 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005350 0.003079 -0.011591 Rot= 0.999998 -0.001486 0.001014 -0.000098 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139069267 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001241205 0.000479611 -0.003365428 2 6 -0.002108742 -0.001092683 0.005131702 3 6 0.000749489 0.003647904 0.001451799 4 6 -0.000063529 -0.002662801 -0.002142740 5 1 -0.000283172 -0.000163194 0.000219918 6 1 0.000015507 0.000024182 -0.000011298 7 1 0.000294931 0.000166827 -0.000217497 8 1 0.001416943 0.000417553 -0.001262198 9 1 0.000120194 0.001554386 -0.000044390 10 1 0.000087666 -0.001439333 -0.000545043 11 1 -0.001470490 -0.000932452 0.000785176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131702 RMS 0.001607606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968200 RMS 0.000883103 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.01199 0.04072 0.04451 0.05393 Eigenvalues --- 0.05405 0.05498 0.07793 0.10950 0.13241 Eigenvalues --- 0.14039 0.15455 0.15636 0.16446 0.17014 Eigenvalues --- 0.21701 0.29066 0.31418 0.33738 0.33985 Eigenvalues --- 0.34022 0.34171 0.34289 0.34450 0.34990 Eigenvalues --- 0.352681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45505989D-04 EMin= 2.80599393D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02108960 RMS(Int)= 0.00043874 Iteration 2 RMS(Cart)= 0.00040641 RMS(Int)= 0.00009786 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009786 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07022 -0.00006 0.00000 -0.00040 -0.00040 2.06982 R2 2.92508 0.00011 0.00000 0.00097 0.00097 2.92605 R3 2.07026 0.00056 0.00000 -0.00016 -0.00016 2.07010 R4 2.07171 -0.00056 0.00000 -0.00012 -0.00012 2.07159 R5 2.89711 0.00011 0.00000 -0.00074 -0.00074 2.89637 R6 2.07323 -0.00033 0.00000 0.00018 0.00018 2.07341 R7 2.07357 0.00027 0.00000 -0.00015 -0.00015 2.07342 R8 2.07303 -0.00015 0.00000 0.00015 0.00015 2.07317 R9 2.07187 0.00000 0.00000 0.00020 0.00020 2.07207 R10 2.07334 0.00014 0.00000 0.00002 0.00002 2.07336 A1 1.95419 0.00001 0.00000 -0.00055 -0.00081 1.95337 A2 1.84214 0.00126 0.00000 0.02565 0.02543 1.86756 A3 1.89598 -0.00120 0.00000 -0.02428 -0.02454 1.87143 A4 1.93940 0.00102 0.00000 0.01406 0.01398 1.95338 A5 1.95787 -0.00099 0.00000 -0.01318 -0.01329 1.94459 A6 1.86857 -0.00001 0.00000 -0.00007 0.00000 1.86858 A7 1.97801 0.00014 0.00000 -0.00020 -0.00036 1.97765 A8 1.91787 0.00099 0.00000 0.00058 0.00039 1.91826 A9 1.91675 -0.00104 0.00000 0.00052 0.00035 1.91710 A10 1.92753 -0.00213 0.00000 -0.02530 -0.02527 1.90225 A11 1.87420 0.00203 0.00000 0.02547 0.02550 1.89969 A12 1.84423 0.00001 0.00000 -0.00044 -0.00025 1.84398 A13 1.93742 -0.00066 0.00000 0.00188 0.00188 1.93930 A14 1.94688 0.00004 0.00000 0.00084 0.00084 1.94772 A15 1.94038 0.00066 0.00000 -0.00124 -0.00124 1.93914 A16 1.88054 0.00019 0.00000 -0.00095 -0.00095 1.87959 A17 1.87578 -0.00000 0.00000 -0.00047 -0.00047 1.87531 A18 1.87981 -0.00023 0.00000 -0.00017 -0.00017 1.87964 D1 2.07345 -0.00297 0.00000 0.00000 0.00001 2.07345 D2 -0.09227 -0.00104 0.00000 0.03285 0.03288 -0.05939 D3 -2.11380 -0.00102 0.00000 0.03275 0.03275 -2.08105 D4 -2.15461 -0.00070 0.00000 0.04119 0.04126 -2.11335 D5 1.96285 0.00123 0.00000 0.07404 0.07413 2.03699 D6 -0.05868 0.00125 0.00000 0.07394 0.07400 0.01532 D7 -0.06356 -0.00068 0.00000 0.04187 0.04178 -0.02177 D8 -2.22927 0.00125 0.00000 0.07473 0.07466 -2.15462 D9 2.03238 0.00126 0.00000 0.07463 0.07453 2.10691 D10 1.03720 0.00020 0.00000 0.00940 0.00940 1.04659 D11 3.13469 0.00002 0.00000 0.01004 0.01004 -3.13846 D12 -1.04993 0.00020 0.00000 0.00956 0.00956 -1.04037 D13 -3.08554 -0.00003 0.00000 -0.00942 -0.00931 -3.09486 D14 -0.98805 -0.00021 0.00000 -0.00878 -0.00867 -0.99673 D15 1.11052 -0.00002 0.00000 -0.00927 -0.00916 1.10136 D16 -1.08279 0.00001 0.00000 -0.00888 -0.00898 -1.09177 D17 1.01470 -0.00017 0.00000 -0.00824 -0.00834 1.00636 D18 3.11327 0.00001 0.00000 -0.00872 -0.00883 3.10445 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.073839 0.001800 NO RMS Displacement 0.021102 0.001200 NO Predicted change in Energy=-2.297974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623295 -0.772773 0.752949 2 6 0 -0.003721 0.069783 1.078392 3 6 0 1.406375 -0.388189 1.524964 4 6 0 2.535522 0.218268 0.684494 5 1 0 2.527688 1.313715 0.743741 6 1 0 3.520014 -0.126691 1.022248 7 1 0 2.431237 -0.054740 -0.373041 8 1 0 1.475636 -1.482268 1.479690 9 1 0 -0.545610 0.572391 1.886941 10 1 0 0.051007 0.775028 0.240913 11 1 0 1.567468 -0.124684 2.577809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095302 0.000000 3 C 2.205329 1.548398 0.000000 4 C 3.311340 2.573899 1.532695 0.000000 5 H 3.779182 2.840315 2.182689 1.097076 0.000000 6 H 4.202019 3.529655 2.188282 1.096494 1.771171 7 H 3.333705 2.837460 2.182649 1.097173 1.768947 8 H 2.331748 2.181376 1.097203 2.155810 3.076679 9 H 1.761090 1.095449 2.205445 3.326357 3.361789 10 H 1.764243 1.096237 2.199746 2.584484 2.583983 11 H 2.923966 2.180528 1.097209 2.153924 2.520877 6 7 8 9 10 6 H 0.000000 7 H 1.771284 0.000000 8 H 2.495261 2.526584 0.000000 9 H 4.214939 3.789779 2.910826 0.000000 10 H 3.668459 2.594407 2.942706 1.762504 0.000000 11 H 2.496440 3.075468 1.748523 2.329873 2.927493 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4298059 8.2450860 7.3130821 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9836644263 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003761 -0.000476 0.010015 Rot= 1.000000 0.000188 -0.000559 -0.000404 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139301436 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078366 0.000060166 -0.000443278 2 6 -0.000152990 -0.000331722 0.000693412 3 6 -0.000094534 0.000359481 0.000138217 4 6 0.000274141 -0.000112946 -0.000338850 5 1 -0.000081381 -0.000008115 0.000036085 6 1 -0.000076989 -0.000028567 0.000036824 7 1 0.000005444 -0.000007041 0.000031468 8 1 -0.000019566 0.000047077 -0.000033712 9 1 0.000076943 0.000087556 -0.000019565 10 1 0.000001117 -0.000028137 -0.000112787 11 1 -0.000010550 -0.000037752 0.000012185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693412 RMS 0.000193107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279939 RMS 0.000086842 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.30D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.3673D+00 5.3140D-01 Trust test= 1.01D+00 RLast= 1.77D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01194 0.04065 0.04393 0.05401 Eigenvalues --- 0.05406 0.05496 0.07790 0.11012 0.13247 Eigenvalues --- 0.14037 0.15442 0.15635 0.16357 0.17075 Eigenvalues --- 0.21703 0.29069 0.31438 0.33749 0.33979 Eigenvalues --- 0.34021 0.34167 0.34291 0.34462 0.34985 Eigenvalues --- 0.352681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16974524D-06 EMin= 2.80247980D-03 Quartic linear search produced a step of 0.04290. Iteration 1 RMS(Cart)= 0.00143968 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06982 0.00004 -0.00002 0.00006 0.00004 2.06986 R2 2.92605 -0.00010 0.00004 -0.00048 -0.00044 2.92560 R3 2.07010 -0.00001 -0.00001 -0.00013 -0.00014 2.06996 R4 2.07159 0.00007 -0.00001 0.00036 0.00036 2.07194 R5 2.89637 0.00016 -0.00003 0.00059 0.00056 2.89693 R6 2.07341 -0.00005 0.00001 -0.00006 -0.00006 2.07336 R7 2.07342 0.00000 -0.00001 0.00001 0.00000 2.07343 R8 2.07317 -0.00001 0.00001 -0.00003 -0.00003 2.07314 R9 2.07207 -0.00005 0.00001 -0.00017 -0.00016 2.07191 R10 2.07336 -0.00003 0.00000 -0.00010 -0.00010 2.07326 A1 1.95337 0.00011 -0.00003 0.00075 0.00070 1.95407 A2 1.86756 0.00013 0.00109 0.00078 0.00186 1.86942 A3 1.87143 -0.00018 -0.00105 -0.00078 -0.00185 1.86959 A4 1.95338 0.00001 0.00060 -0.00031 0.00029 1.95367 A5 1.94459 -0.00009 -0.00057 -0.00023 -0.00081 1.94378 A6 1.86858 0.00002 0.00000 -0.00023 -0.00023 1.86835 A7 1.97765 0.00011 -0.00002 0.00078 0.00076 1.97841 A8 1.91826 -0.00005 0.00002 -0.00041 -0.00040 1.91786 A9 1.91710 -0.00004 0.00002 0.00010 0.00011 1.91721 A10 1.90225 -0.00011 -0.00108 0.00040 -0.00068 1.90157 A11 1.89969 0.00006 0.00109 -0.00075 0.00034 1.90004 A12 1.84398 0.00002 -0.00001 -0.00020 -0.00020 1.84378 A13 1.93930 -0.00011 0.00008 -0.00061 -0.00053 1.93877 A14 1.94772 -0.00009 0.00004 -0.00082 -0.00079 1.94693 A15 1.93914 0.00003 -0.00005 0.00018 0.00013 1.93927 A16 1.87959 0.00009 -0.00004 0.00065 0.00061 1.88020 A17 1.87531 0.00004 -0.00002 0.00036 0.00034 1.87565 A18 1.87964 0.00004 -0.00001 0.00033 0.00032 1.87996 D1 2.07345 -0.00028 0.00000 0.00000 -0.00000 2.07345 D2 -0.05939 -0.00018 0.00141 -0.00077 0.00064 -0.05875 D3 -2.08105 -0.00016 0.00141 -0.00035 0.00105 -2.08000 D4 -2.11335 -0.00003 0.00177 0.00131 0.00309 -2.11027 D5 2.03699 0.00007 0.00318 0.00054 0.00373 2.04071 D6 0.01532 0.00009 0.00318 0.00096 0.00414 0.01946 D7 -0.02177 -0.00006 0.00179 0.00065 0.00244 -0.01933 D8 -2.15462 0.00003 0.00320 -0.00012 0.00308 -2.15154 D9 2.10691 0.00006 0.00320 0.00030 0.00349 2.11040 D10 1.04659 0.00004 0.00040 -0.00260 -0.00220 1.04440 D11 -3.13846 0.00003 0.00043 -0.00275 -0.00231 -3.14078 D12 -1.04037 0.00004 0.00041 -0.00277 -0.00236 -1.04273 D13 -3.09486 -0.00002 -0.00040 -0.00229 -0.00269 -3.09755 D14 -0.99673 -0.00003 -0.00037 -0.00244 -0.00280 -0.99953 D15 1.10136 -0.00002 -0.00039 -0.00246 -0.00285 1.09851 D16 -1.09177 -0.00003 -0.00039 -0.00271 -0.00311 -1.09488 D17 1.00636 -0.00004 -0.00036 -0.00286 -0.00322 1.00314 D18 3.10445 -0.00003 -0.00038 -0.00288 -0.00326 3.10118 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003697 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-9.814256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.624182 -0.772374 0.753528 2 6 0 -0.004004 0.069640 1.079301 3 6 0 1.406258 -0.388245 1.524623 4 6 0 2.535749 0.218570 0.684335 5 1 0 2.526361 1.314030 0.742843 6 1 0 3.519839 -0.125472 1.023917 7 1 0 2.432818 -0.055633 -0.372970 8 1 0 1.475533 -1.482228 1.477809 9 1 0 -0.544530 0.574347 1.887355 10 1 0 0.050830 0.773619 0.240519 11 1 0 1.567650 -0.126414 2.577842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095325 0.000000 3 C 2.205637 1.548163 0.000000 4 C 3.312389 2.574592 1.532990 0.000000 5 H 3.778772 2.839798 2.182555 1.097061 0.000000 6 H 4.202916 3.529675 2.187917 1.096410 1.771487 7 H 3.335860 2.839522 2.182960 1.097121 1.769114 8 H 2.331798 2.180856 1.097174 2.155545 3.076276 9 H 1.762262 1.095376 2.205387 3.325951 3.359674 10 H 1.763212 1.096426 2.199099 2.584545 2.583143 11 H 2.923955 2.180402 1.097211 2.154437 2.522147 6 7 8 9 10 6 H 0.000000 7 H 1.771380 0.000000 8 H 2.495194 2.525263 0.000000 9 H 4.213593 3.790850 2.911681 0.000000 10 H 3.668256 2.595745 2.941006 1.762450 0.000000 11 H 2.495141 3.075844 1.748368 2.330051 2.928119 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4396037 8.2420703 7.3117505 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9810482133 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000362 0.000164 0.000513 Rot= 1.000000 -0.000053 -0.000073 -0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139302463 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052149 0.000024979 -0.000218735 2 6 -0.000066565 -0.000089803 0.000244981 3 6 0.000016129 0.000166617 0.000103998 4 6 0.000035102 -0.000107097 -0.000145291 5 1 -0.000008999 -0.000001263 0.000011366 6 1 -0.000011551 0.000000530 0.000006560 7 1 -0.000008713 -0.000000178 0.000015341 8 1 -0.000008108 0.000006716 0.000002279 9 1 -0.000003669 0.000002345 -0.000004321 10 1 -0.000003379 -0.000003780 -0.000008494 11 1 0.000007605 0.000000932 -0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244981 RMS 0.000077346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158083 RMS 0.000038912 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-06 DEPred=-9.81D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.3673D+00 3.6867D-02 Trust test= 1.05D+00 RLast= 1.23D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00285 0.01193 0.04027 0.04358 0.05403 Eigenvalues --- 0.05426 0.05492 0.07787 0.10975 0.13213 Eigenvalues --- 0.14052 0.15174 0.15652 0.16210 0.16902 Eigenvalues --- 0.21808 0.28929 0.31435 0.33743 0.33954 Eigenvalues --- 0.34018 0.34141 0.34286 0.34421 0.34963 Eigenvalues --- 0.352391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68987654D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99783 0.00217 Iteration 1 RMS(Cart)= 0.00012975 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 0.00002 -0.00000 0.00004 0.00004 2.06991 R2 2.92560 -0.00000 0.00000 -0.00004 -0.00004 2.92557 R3 2.06996 -0.00000 0.00000 -0.00001 -0.00001 2.06996 R4 2.07194 0.00000 -0.00000 0.00002 0.00002 2.07197 R5 2.89693 0.00002 -0.00000 0.00011 0.00011 2.89704 R6 2.07336 -0.00001 0.00000 -0.00002 -0.00002 2.07334 R7 2.07343 -0.00001 -0.00000 -0.00002 -0.00002 2.07341 R8 2.07314 -0.00000 0.00000 -0.00001 -0.00001 2.07314 R9 2.07191 -0.00001 0.00000 -0.00003 -0.00003 2.07189 R10 2.07326 -0.00001 0.00000 -0.00005 -0.00005 2.07321 A1 1.95407 0.00002 -0.00000 0.00014 0.00014 1.95421 A2 1.86942 0.00005 -0.00000 0.00003 0.00002 1.86945 A3 1.86959 -0.00007 0.00000 -0.00017 -0.00017 1.86942 A4 1.95367 0.00004 -0.00000 0.00008 0.00008 1.95375 A5 1.94378 -0.00003 0.00000 -0.00006 -0.00006 1.94372 A6 1.86835 -0.00000 0.00000 -0.00003 -0.00003 1.86833 A7 1.97841 -0.00001 -0.00000 -0.00006 -0.00006 1.97835 A8 1.91786 -0.00000 0.00000 -0.00003 -0.00003 1.91784 A9 1.91721 0.00001 -0.00000 0.00007 0.00007 1.91727 A10 1.90157 -0.00005 0.00000 0.00006 0.00007 1.90164 A11 1.90004 0.00005 -0.00000 -0.00006 -0.00006 1.89997 A12 1.84378 -0.00000 0.00000 0.00002 0.00002 1.84380 A13 1.93877 -0.00002 0.00000 -0.00015 -0.00015 1.93862 A14 1.94693 -0.00001 0.00000 -0.00006 -0.00006 1.94687 A15 1.93927 -0.00001 -0.00000 -0.00004 -0.00004 1.93923 A16 1.88020 0.00001 -0.00000 0.00005 0.00005 1.88025 A17 1.87565 0.00001 -0.00000 0.00010 0.00009 1.87575 A18 1.87996 0.00001 -0.00000 0.00011 0.00011 1.88008 D1 2.07345 -0.00016 0.00000 0.00000 -0.00000 2.07345 D2 -0.05875 -0.00009 -0.00000 -0.00002 -0.00003 -0.05878 D3 -2.08000 -0.00009 -0.00000 -0.00007 -0.00007 -2.08007 D4 -2.11027 -0.00006 -0.00001 0.00019 0.00018 -2.11009 D5 2.04071 0.00001 -0.00001 0.00017 0.00016 2.04087 D6 0.01946 0.00001 -0.00001 0.00012 0.00011 0.01957 D7 -0.01933 -0.00006 -0.00001 0.00017 0.00016 -0.01917 D8 -2.15154 0.00001 -0.00001 0.00014 0.00014 -2.15140 D9 2.11040 0.00001 -0.00001 0.00010 0.00009 2.11049 D10 1.04440 0.00003 0.00000 0.00018 0.00018 1.04458 D11 -3.14078 0.00003 0.00001 0.00010 0.00011 -3.14067 D12 -1.04273 0.00003 0.00001 0.00018 0.00019 -1.04254 D13 -3.09755 -0.00001 0.00001 0.00015 0.00016 -3.09739 D14 -0.99953 -0.00002 0.00001 0.00007 0.00008 -0.99945 D15 1.09851 -0.00001 0.00001 0.00015 0.00016 1.09868 D16 -1.09488 -0.00001 0.00001 0.00018 0.00018 -1.09469 D17 1.00314 -0.00002 0.00001 0.00010 0.00011 1.00324 D18 3.10118 -0.00001 0.00001 0.00018 0.00019 3.10137 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.235331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0954 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9602 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.1102 -DE/DX = 0.0 ! ! A3 A(1,2,10) 107.1194 -DE/DX = -0.0001 ! ! A4 A(3,2,9) 111.937 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.3703 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.0488 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3545 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8855 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8479 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9521 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.8641 -DE/DX = 0.0001 ! ! A12 A(8,3,11) 105.641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0831 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5511 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1117 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7277 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4671 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7139 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 118.8 -DE/DX = -0.0002 ! ! D2 D(1,2,3,8) -3.3662 -DE/DX = -0.0001 ! ! D3 D(1,2,3,11) -119.1754 -DE/DX = -0.0001 ! ! D4 D(9,2,3,4) -120.9095 -DE/DX = -0.0001 ! ! D5 D(9,2,3,8) 116.9243 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 1.1151 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -1.1077 -DE/DX = -0.0001 ! ! D8 D(10,2,3,8) -123.2739 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 120.9169 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.8395 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) -179.9532 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.7439 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -177.4763 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.269 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.9403 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.7318 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.4755 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.6847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00641487 RMS(Int)= 0.00730512 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00730494 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00730494 Iteration 1 RMS(Cart)= 0.00398644 RMS(Int)= 0.00454219 Iteration 2 RMS(Cart)= 0.00247795 RMS(Int)= 0.00504808 Iteration 3 RMS(Cart)= 0.00154045 RMS(Int)= 0.00577861 Iteration 4 RMS(Cart)= 0.00095770 RMS(Int)= 0.00634049 Iteration 5 RMS(Cart)= 0.00059543 RMS(Int)= 0.00672065 Iteration 6 RMS(Cart)= 0.00037021 RMS(Int)= 0.00696686 Iteration 7 RMS(Cart)= 0.00023018 RMS(Int)= 0.00712333 Iteration 8 RMS(Cart)= 0.00014312 RMS(Int)= 0.00722184 Iteration 9 RMS(Cart)= 0.00008899 RMS(Int)= 0.00728354 Iteration 10 RMS(Cart)= 0.00005533 RMS(Int)= 0.00732207 Iteration 11 RMS(Cart)= 0.00003440 RMS(Int)= 0.00734609 Iteration 12 RMS(Cart)= 0.00002139 RMS(Int)= 0.00736105 Iteration 13 RMS(Cart)= 0.00001330 RMS(Int)= 0.00737036 Iteration 14 RMS(Cart)= 0.00000827 RMS(Int)= 0.00737616 Iteration 15 RMS(Cart)= 0.00000514 RMS(Int)= 0.00737976 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738200 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738340 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738426 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.643200 -0.774306 0.786382 2 6 0 -0.002675 0.068318 1.068703 3 6 0 1.405185 -0.397694 1.513130 4 6 0 2.538759 0.221927 0.687695 5 1 0 2.523172 1.316783 0.755485 6 1 0 3.521614 -0.120018 1.032882 7 1 0 2.446229 -0.043805 -0.372712 8 1 0 1.463612 -1.492713 1.476950 9 1 0 -0.526186 0.581177 1.882822 10 1 0 0.041890 0.766985 0.224863 11 1 0 1.573922 -0.126814 2.562901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095442 0.000000 3 C 2.205874 1.548145 0.000000 4 C 3.335729 2.574423 1.533057 0.000000 5 H 3.794670 2.834903 2.182511 1.097063 0.000000 6 H 4.223096 3.529500 2.187925 1.096396 1.771506 7 H 3.379601 2.843832 2.182982 1.097105 1.769166 8 H 2.330590 2.180248 1.097173 2.172293 3.088114 9 H 1.747343 1.095389 2.196601 3.309272 3.333256 10 H 1.777704 1.096444 2.207868 2.597240 2.596266 11 H 2.913914 2.180908 1.097209 2.137505 2.500360 6 7 8 9 10 6 H 0.000000 7 H 1.771428 0.000000 8 H 2.513337 2.546787 0.000000 9 H 4.195088 3.783291 2.902593 0.000000 10 H 3.680781 2.606784 2.948771 1.762403 0.000000 11 H 2.476794 3.063598 1.748466 2.318235 2.934692 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4762868 8.2383054 7.3052163 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9717204209 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005331 0.002718 -0.011719 Rot= 0.999998 -0.001490 0.001017 -0.000136 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139089467 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000948003 0.000246032 -0.002676782 2 6 -0.001639074 -0.000547982 0.004438314 3 6 0.000581873 0.002896979 0.001197076 4 6 -0.000054298 -0.002195391 -0.001842870 5 1 -0.000286963 -0.000165071 0.000220778 6 1 0.000005833 0.000022027 -0.000007530 7 1 0.000290671 0.000170210 -0.000212168 8 1 0.001429597 0.000437875 -0.001262187 9 1 0.000149958 0.001543984 -0.000121991 10 1 0.000059422 -0.001470677 -0.000490681 11 1 -0.001485022 -0.000937985 0.000758041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438314 RMS 0.001368775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410663 RMS 0.000780713 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00285 0.01192 0.04021 0.04396 0.05404 Eigenvalues --- 0.05414 0.05486 0.07787 0.10963 0.13213 Eigenvalues --- 0.14065 0.15161 0.15643 0.16238 0.16898 Eigenvalues --- 0.21803 0.28932 0.31417 0.33746 0.33955 Eigenvalues --- 0.34018 0.34142 0.34287 0.34421 0.34968 Eigenvalues --- 0.352401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.50703185D-04 EMin= 2.84967574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02154730 RMS(Int)= 0.00046403 Iteration 2 RMS(Cart)= 0.00042690 RMS(Int)= 0.00010056 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010056 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07008 -0.00005 0.00000 0.00011 0.00011 2.07020 R2 2.92557 0.00004 0.00000 0.00007 0.00007 2.92564 R3 2.06999 0.00056 0.00000 -0.00027 -0.00027 2.06971 R4 2.07198 -0.00056 0.00000 0.00030 0.00030 2.07228 R5 2.89706 0.00008 0.00000 0.00070 0.00070 2.89776 R6 2.07336 -0.00032 0.00000 -0.00010 -0.00010 2.07325 R7 2.07342 0.00027 0.00000 -0.00029 -0.00029 2.07313 R8 2.07315 -0.00015 0.00000 0.00005 0.00005 2.07320 R9 2.07189 -0.00000 0.00000 -0.00022 -0.00022 2.07167 R10 2.07323 0.00014 0.00000 -0.00052 -0.00052 2.07271 A1 1.95431 -0.00001 0.00000 0.00131 0.00102 1.95533 A2 1.84652 0.00106 0.00000 0.02591 0.02563 1.87214 A3 1.89185 -0.00100 0.00000 -0.02652 -0.02677 1.86508 A4 1.94142 0.00091 0.00000 0.01476 0.01465 1.95606 A5 1.95604 -0.00089 0.00000 -0.01395 -0.01404 1.94200 A6 1.86824 -0.00000 0.00000 -0.00025 -0.00017 1.86807 A7 1.97816 0.00007 0.00000 -0.00074 -0.00089 1.97727 A8 1.91706 0.00101 0.00000 0.00053 0.00036 1.91742 A9 1.91792 -0.00103 0.00000 0.00081 0.00066 1.91858 A10 1.92437 -0.00191 0.00000 -0.02424 -0.02422 1.90014 A11 1.87722 0.00185 0.00000 0.02422 0.02424 1.90146 A12 1.84394 0.00001 0.00000 -0.00002 0.00015 1.84409 A13 1.93862 -0.00066 0.00000 -0.00025 -0.00025 1.93837 A14 1.94688 0.00003 0.00000 -0.00030 -0.00030 1.94657 A15 1.93923 0.00065 0.00000 -0.00141 -0.00141 1.93782 A16 1.88025 0.00020 0.00000 0.00002 0.00002 1.88026 A17 1.87575 -0.00000 0.00000 0.00080 0.00080 1.87655 A18 1.88008 -0.00022 0.00000 0.00126 0.00126 1.88134 D1 2.13628 -0.00241 0.00000 0.00000 -0.00000 2.13628 D2 -0.02479 -0.00073 0.00000 0.03182 0.03184 0.00704 D3 -2.04617 -0.00073 0.00000 0.03108 0.03106 -2.01511 D4 -2.08486 -0.00047 0.00000 0.04340 0.04349 -2.04136 D5 2.03726 0.00121 0.00000 0.07522 0.07533 2.11259 D6 0.01588 0.00121 0.00000 0.07447 0.07455 0.09043 D7 0.00592 -0.00045 0.00000 0.04377 0.04369 0.04961 D8 -2.15515 0.00123 0.00000 0.07560 0.07552 -2.07963 D9 2.10665 0.00123 0.00000 0.07485 0.07475 2.18140 D10 1.03411 0.00010 0.00000 0.01000 0.00999 1.04409 D11 3.13203 -0.00008 0.00000 0.00964 0.00963 -3.14152 D12 -1.05302 0.00011 0.00000 0.01008 0.01007 -1.04295 D13 -3.09201 0.00002 0.00000 -0.00834 -0.00824 -3.10025 D14 -0.99408 -0.00016 0.00000 -0.00869 -0.00859 -1.00267 D15 1.10405 0.00002 0.00000 -0.00825 -0.00815 1.09590 D16 -1.08957 0.00006 0.00000 -0.00756 -0.00765 -1.09722 D17 1.00836 -0.00012 0.00000 -0.00791 -0.00800 1.00036 D18 3.10649 0.00007 0.00000 -0.00747 -0.00756 3.09892 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.075070 0.001800 NO RMS Displacement 0.021558 0.001200 NO Predicted change in Energy=-2.325489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.644453 -0.775610 0.799381 2 6 0 -0.003724 0.067759 1.079236 3 6 0 1.406169 -0.395361 1.520359 4 6 0 2.535786 0.226072 0.690187 5 1 0 2.523929 1.320535 0.765111 6 1 0 3.519872 -0.120951 1.026315 7 1 0 2.433238 -0.033378 -0.370572 8 1 0 1.477137 -1.488187 1.454304 9 1 0 -0.521456 0.620902 1.870152 10 1 0 0.049948 0.729715 0.206615 11 1 0 1.565876 -0.151657 2.578012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095502 0.000000 3 C 2.206683 1.548182 0.000000 4 C 3.336047 2.574011 1.533427 0.000000 5 H 3.799163 2.838512 2.182678 1.097089 0.000000 6 H 4.221572 3.529042 2.187948 1.096281 1.771443 7 H 3.375186 2.837421 2.182091 1.096832 1.769486 8 H 2.331916 2.180503 1.097118 2.154831 3.075659 9 H 1.764065 1.095245 2.207008 3.300748 3.314358 10 H 1.760559 1.096601 2.197966 2.582032 2.604145 11 H 2.904893 2.181311 1.097054 2.155757 2.524248 6 7 8 9 10 6 H 0.000000 7 H 1.771930 0.000000 8 H 2.495050 2.522057 0.000000 9 H 4.194608 3.765520 2.935227 0.000000 10 H 3.665503 2.568175 2.917650 1.762299 0.000000 11 H 2.495356 3.075786 1.748401 2.335567 2.949302 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4096075 8.2463111 7.3140927 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9825186557 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003705 -0.000432 0.010483 Rot= 1.000000 0.000150 -0.000633 -0.000399 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139322448 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004253 -0.000049214 0.000494427 2 6 0.000025989 0.000028949 -0.000492901 3 6 -0.000034738 -0.000091284 -0.000342220 4 6 -0.000231918 0.000148163 0.000495039 5 1 0.000049528 0.000010761 -0.000091102 6 1 0.000076820 -0.000006299 -0.000034403 7 1 0.000069527 -0.000002961 -0.000111416 8 1 0.000026512 -0.000041921 -0.000075926 9 1 0.000082438 0.000075626 0.000052789 10 1 0.000030910 -0.000001316 0.000008573 11 1 -0.000099321 -0.000070504 0.000097141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495039 RMS 0.000176059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306387 RMS 0.000101855 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-2.33D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.3673D+00 5.3625D-01 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.01191 0.04037 0.04373 0.05411 Eigenvalues --- 0.05431 0.05495 0.07791 0.10906 0.13214 Eigenvalues --- 0.14054 0.15264 0.15646 0.16211 0.16799 Eigenvalues --- 0.21806 0.28928 0.31447 0.33737 0.33962 Eigenvalues --- 0.34022 0.34148 0.34275 0.34402 0.34963 Eigenvalues --- 0.352401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76626774D-06 EMin= 2.84598963D-03 Quartic linear search produced a step of 0.03389. Iteration 1 RMS(Cart)= 0.00164666 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07020 -0.00009 0.00000 -0.00023 -0.00023 2.06997 R2 2.92564 -0.00013 0.00000 -0.00027 -0.00027 2.92537 R3 2.06971 0.00004 -0.00001 0.00008 0.00007 2.06978 R4 2.07228 -0.00001 0.00001 0.00004 0.00005 2.07232 R5 2.89776 -0.00011 0.00002 -0.00063 -0.00061 2.89715 R6 2.07325 0.00005 -0.00000 0.00020 0.00020 2.07345 R7 2.07313 0.00006 -0.00001 0.00013 0.00012 2.07325 R8 2.07320 0.00000 0.00000 0.00005 0.00005 2.07325 R9 2.07167 0.00006 -0.00001 0.00020 0.00019 2.07186 R10 2.07271 0.00010 -0.00002 0.00032 0.00030 2.07301 A1 1.95533 -0.00016 0.00003 -0.00079 -0.00077 1.95456 A2 1.87214 0.00002 0.00087 0.00063 0.00149 1.87363 A3 1.86508 0.00021 -0.00091 0.00076 -0.00016 1.86493 A4 1.95606 -0.00015 0.00050 -0.00084 -0.00035 1.95571 A5 1.94200 0.00007 -0.00048 0.00037 -0.00011 1.94188 A6 1.86807 0.00003 -0.00001 -0.00000 -0.00001 1.86806 A7 1.97727 0.00016 -0.00003 0.00105 0.00101 1.97829 A8 1.91742 -0.00003 0.00001 -0.00072 -0.00071 1.91670 A9 1.91858 -0.00011 0.00002 -0.00024 -0.00022 1.91836 A10 1.90014 0.00002 -0.00082 -0.00061 -0.00143 1.89872 A11 1.90146 -0.00006 0.00082 0.00077 0.00159 1.90305 A12 1.84409 0.00002 0.00001 -0.00035 -0.00034 1.84375 A13 1.93837 0.00011 -0.00001 0.00120 0.00119 1.93956 A14 1.94657 0.00004 -0.00001 0.00018 0.00017 1.94674 A15 1.93782 0.00007 -0.00005 0.00017 0.00012 1.93795 A16 1.88026 -0.00006 0.00000 -0.00024 -0.00024 1.88003 A17 1.87655 -0.00010 0.00003 -0.00066 -0.00063 1.87592 A18 1.88134 -0.00008 0.00004 -0.00075 -0.00071 1.88063 D1 2.13628 0.00031 -0.00000 0.00000 0.00000 2.13628 D2 0.00704 0.00019 0.00108 0.00058 0.00166 0.00871 D3 -2.01511 0.00025 0.00105 0.00156 0.00261 -2.01250 D4 -2.04136 0.00011 0.00147 -0.00035 0.00113 -2.04024 D5 2.11259 -0.00000 0.00255 0.00023 0.00279 2.11538 D6 0.09043 0.00005 0.00253 0.00120 0.00373 0.09416 D7 0.04961 0.00010 0.00148 -0.00068 0.00080 0.05041 D8 -2.07963 -0.00001 0.00256 -0.00010 0.00246 -2.07717 D9 2.18140 0.00004 0.00253 0.00088 0.00341 2.18481 D10 1.04409 -0.00007 0.00034 -0.00304 -0.00270 1.04139 D11 -3.14152 -0.00005 0.00033 -0.00240 -0.00207 3.13960 D12 -1.04295 -0.00008 0.00034 -0.00312 -0.00278 -1.04573 D13 -3.10025 0.00001 -0.00028 -0.00369 -0.00397 -3.10421 D14 -1.00267 0.00004 -0.00029 -0.00305 -0.00334 -1.00601 D15 1.09590 0.00001 -0.00028 -0.00377 -0.00404 1.09185 D16 -1.09722 0.00001 -0.00026 -0.00402 -0.00428 -1.10150 D17 1.00036 0.00004 -0.00027 -0.00338 -0.00365 0.99671 D18 3.09892 0.00001 -0.00026 -0.00410 -0.00436 3.09457 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004893 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-1.139502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.644122 -0.775814 0.800233 2 6 0 -0.004144 0.068060 1.079808 3 6 0 1.405955 -0.394823 1.520018 4 6 0 2.535809 0.226216 0.690468 5 1 0 2.523751 1.320887 0.762684 6 1 0 3.519942 -0.119615 1.028018 7 1 0 2.435106 -0.035213 -0.370146 8 1 0 1.476959 -1.487614 1.451715 9 1 0 -0.520861 0.621792 1.871024 10 1 0 0.048988 0.729651 0.206844 11 1 0 1.564937 -0.153687 2.578433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095380 0.000000 3 C 2.205915 1.548039 0.000000 4 C 3.335877 2.574482 1.533105 0.000000 5 H 3.799077 2.839083 2.183273 1.097117 0.000000 6 H 4.221600 3.529460 2.187863 1.096384 1.771397 7 H 3.376377 2.839537 2.182015 1.096991 1.769228 8 H 2.330251 2.179932 1.097223 2.153572 3.075421 9 H 1.764961 1.095280 2.206656 3.300519 3.314636 10 H 1.760380 1.096627 2.197777 2.582948 2.604413 11 H 2.903270 2.181069 1.097116 2.156695 2.527971 6 7 8 9 10 6 H 0.000000 7 H 1.771682 0.000000 8 H 2.494938 2.519264 0.000000 9 H 4.193856 3.767259 2.935421 0.000000 10 H 3.666483 2.571282 2.916345 1.762343 0.000000 11 H 2.495394 3.076581 1.748312 2.335026 2.950054 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4289007 8.2436862 7.3134288 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9835142432 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000304 0.000505 0.000289 Rot= 1.000000 -0.000017 -0.000021 0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139323680 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139254 -0.000034786 0.000553731 2 6 0.000163010 0.000162538 -0.000588336 3 6 -0.000071956 -0.000424329 -0.000268885 4 6 -0.000027754 0.000296212 0.000318467 5 1 0.000010986 0.000002814 -0.000014539 6 1 0.000008554 0.000000045 -0.000013857 7 1 0.000014375 0.000002898 -0.000018797 8 1 0.000007819 -0.000013378 0.000000981 9 1 0.000017535 0.000001651 -0.000000672 10 1 0.000023521 0.000004126 0.000013799 11 1 -0.000006836 0.000002211 0.000018110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588336 RMS 0.000188830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408415 RMS 0.000098814 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.3673D+00 3.9830D-02 Trust test= 1.08D+00 RLast= 1.33D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.01221 0.04042 0.04351 0.05371 Eigenvalues --- 0.05406 0.05494 0.07780 0.10791 0.13217 Eigenvalues --- 0.13987 0.14388 0.15675 0.16186 0.16680 Eigenvalues --- 0.21658 0.28923 0.31140 0.33711 0.33859 Eigenvalues --- 0.33996 0.34057 0.34259 0.34369 0.34961 Eigenvalues --- 0.351821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.32126071D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00351 -0.00351 Iteration 1 RMS(Cart)= 0.00010158 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06997 -0.00003 -0.00000 -0.00010 -0.00011 2.06986 R2 2.92537 -0.00001 -0.00000 0.00001 0.00001 2.92538 R3 2.06978 -0.00001 0.00000 -0.00003 -0.00003 2.06975 R4 2.07232 -0.00001 0.00000 -0.00003 -0.00003 2.07230 R5 2.89715 -0.00002 -0.00000 -0.00011 -0.00012 2.89703 R6 2.07345 0.00001 0.00000 0.00004 0.00004 2.07350 R7 2.07325 0.00002 0.00000 0.00005 0.00005 2.07330 R8 2.07325 0.00000 0.00000 0.00001 0.00001 2.07326 R9 2.07186 0.00000 0.00000 0.00002 0.00002 2.07188 R10 2.07301 0.00002 0.00000 0.00006 0.00006 2.07307 A1 1.95456 -0.00003 -0.00000 -0.00019 -0.00019 1.95437 A2 1.87363 -0.00012 0.00001 0.00019 0.00020 1.87383 A3 1.86493 0.00018 -0.00000 0.00025 0.00025 1.86518 A4 1.95571 -0.00009 -0.00000 -0.00008 -0.00008 1.95563 A5 1.94188 0.00006 -0.00000 -0.00018 -0.00018 1.94171 A6 1.86806 0.00001 -0.00000 0.00003 0.00003 1.86809 A7 1.97829 0.00001 0.00000 0.00008 0.00008 1.97837 A8 1.91670 -0.00000 -0.00000 0.00004 0.00004 1.91674 A9 1.91836 -0.00001 -0.00000 -0.00009 -0.00009 1.91828 A10 1.89872 0.00014 -0.00001 -0.00007 -0.00007 1.89864 A11 1.90305 -0.00014 0.00001 0.00008 0.00009 1.90314 A12 1.84375 0.00000 -0.00000 -0.00005 -0.00005 1.84370 A13 1.93956 0.00002 0.00000 0.00019 0.00019 1.93976 A14 1.94674 0.00001 0.00000 0.00008 0.00008 1.94683 A15 1.93795 0.00002 0.00000 0.00008 0.00008 1.93803 A16 1.88003 -0.00001 -0.00000 -0.00006 -0.00006 1.87997 A17 1.87592 -0.00002 -0.00000 -0.00013 -0.00013 1.87579 A18 1.88063 -0.00002 -0.00000 -0.00019 -0.00019 1.88043 D1 2.13628 0.00041 0.00000 0.00000 0.00000 2.13628 D2 0.00871 0.00022 0.00001 0.00001 0.00002 0.00872 D3 -2.01250 0.00023 0.00001 0.00010 0.00011 -2.01239 D4 -2.04024 0.00016 0.00000 0.00006 0.00007 -2.04017 D5 2.11538 -0.00002 0.00001 0.00007 0.00008 2.11546 D6 0.09416 -0.00002 0.00001 0.00016 0.00017 0.09434 D7 0.05041 0.00016 0.00000 -0.00007 -0.00007 0.05034 D8 -2.07717 -0.00003 0.00001 -0.00006 -0.00006 -2.07722 D9 2.18481 -0.00002 0.00001 0.00003 0.00004 2.18485 D10 1.04139 -0.00007 -0.00001 0.00003 0.00002 1.04141 D11 3.13960 -0.00007 -0.00001 0.00014 0.00014 3.13973 D12 -1.04573 -0.00007 -0.00001 0.00002 0.00001 -1.04572 D13 -3.10421 0.00003 -0.00001 0.00008 0.00007 -3.10414 D14 -1.00601 0.00004 -0.00001 0.00020 0.00018 -1.00583 D15 1.09185 0.00003 -0.00001 0.00007 0.00006 1.09191 D16 -1.10150 0.00003 -0.00002 0.00003 0.00001 -1.10148 D17 0.99671 0.00004 -0.00001 0.00014 0.00013 0.99683 D18 3.09457 0.00003 -0.00002 0.00001 -0.00000 3.09457 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.798821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.548 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.988 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.3511 -DE/DX = -0.0001 ! ! A3 A(1,2,10) 106.8524 -DE/DX = 0.0002 ! ! A4 A(3,2,9) 112.0538 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 111.2617 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3476 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8189 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9141 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7884 -DE/DX = 0.0001 ! ! A11 A(4,3,11) 109.0369 -DE/DX = -0.0001 ! ! A12 A(8,3,11) 105.6393 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1288 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5402 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0362 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7176 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4825 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7519 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 122.3998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,8) 0.4989 -DE/DX = 0.0002 ! ! D3 D(1,2,3,11) -115.3079 -DE/DX = 0.0002 ! ! D4 D(9,2,3,4) -116.897 -DE/DX = 0.0002 ! ! D5 D(9,2,3,8) 121.2021 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 5.3952 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 2.8881 -DE/DX = 0.0002 ! ! D8 D(10,2,3,8) -119.0128 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 125.1803 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.6674 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.8856 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -59.9158 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -177.8583 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.6401 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.5586 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -63.1112 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.107 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.3057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642683 RMS(Int)= 0.00730552 Iteration 2 RMS(Cart)= 0.00005540 RMS(Int)= 0.00730533 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00730533 Iteration 1 RMS(Cart)= 0.00399353 RMS(Int)= 0.00454211 Iteration 2 RMS(Cart)= 0.00248228 RMS(Int)= 0.00504801 Iteration 3 RMS(Cart)= 0.00154311 RMS(Int)= 0.00577852 Iteration 4 RMS(Cart)= 0.00095934 RMS(Int)= 0.00634037 Iteration 5 RMS(Cart)= 0.00059644 RMS(Int)= 0.00672050 Iteration 6 RMS(Cart)= 0.00037083 RMS(Int)= 0.00696670 Iteration 7 RMS(Cart)= 0.00023056 RMS(Int)= 0.00712315 Iteration 8 RMS(Cart)= 0.00014335 RMS(Int)= 0.00722165 Iteration 9 RMS(Cart)= 0.00008913 RMS(Int)= 0.00728334 Iteration 10 RMS(Cart)= 0.00005542 RMS(Int)= 0.00732187 Iteration 11 RMS(Cart)= 0.00003446 RMS(Int)= 0.00734589 Iteration 12 RMS(Cart)= 0.00002142 RMS(Int)= 0.00736085 Iteration 13 RMS(Cart)= 0.00001332 RMS(Int)= 0.00737016 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00737595 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00737955 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738179 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738319 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738405 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662033 -0.776351 0.833569 2 6 0 -0.003028 0.066387 1.069049 3 6 0 1.404835 -0.404171 1.508300 4 6 0 2.538642 0.229528 0.693949 5 1 0 2.520385 1.323508 0.774947 6 1 0 3.521612 -0.114033 1.037196 7 1 0 2.448735 -0.023598 -0.369686 8 1 0 1.465389 -1.498240 1.450701 9 1 0 -0.502308 0.627901 1.865957 10 1 0 0.039241 0.722776 0.191585 11 1 0 1.570851 -0.153866 2.563535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095420 0.000000 3 C 2.205838 1.548045 0.000000 4 C 3.357917 2.574374 1.533056 0.000000 5 H 3.813217 2.834513 2.183377 1.097126 0.000000 6 H 4.240638 3.529398 2.187891 1.096395 1.771371 7 H 3.419259 2.844151 2.182062 1.097030 1.769184 8 H 2.329785 2.179441 1.097256 2.170191 3.087381 9 H 1.750217 1.095282 2.197791 3.283243 3.287985 10 H 1.775192 1.096620 2.206489 2.596665 2.618638 11 H 2.892411 2.181535 1.097149 2.139852 2.506651 6 7 8 9 10 6 H 0.000000 7 H 1.771598 0.000000 8 H 2.512980 2.540737 0.000000 9 H 4.174835 3.759149 2.926559 0.000000 10 H 3.679975 2.584136 2.924411 1.762327 0.000000 11 H 2.477250 3.064545 1.748389 2.322878 2.956430 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4682089 8.2399583 7.3068252 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9745451894 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005236 0.002469 -0.011893 Rot= 0.999998 -0.001490 0.001033 -0.000165 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139204359 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000689982 0.000083376 -0.001955521 2 6 -0.001221720 -0.000090816 0.003698186 3 6 0.000426108 0.002181984 0.000911448 4 6 -0.000071107 -0.001745777 -0.001498370 5 1 -0.000287048 -0.000165318 0.000215578 6 1 0.000001066 0.000018676 -0.000010114 7 1 0.000293923 0.000175558 -0.000216728 8 1 0.001444199 0.000453383 -0.001258603 9 1 0.000185752 0.001524583 -0.000196930 10 1 0.000038606 -0.001495817 -0.000426320 11 1 -0.001499760 -0.000939834 0.000737375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698186 RMS 0.001144772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849428 RMS 0.000688914 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01218 0.04034 0.04386 0.05363 Eigenvalues --- 0.05405 0.05486 0.07781 0.10782 0.13219 Eigenvalues --- 0.13981 0.14388 0.15666 0.16211 0.16669 Eigenvalues --- 0.21651 0.28925 0.31120 0.33714 0.33860 Eigenvalues --- 0.33997 0.34057 0.34260 0.34369 0.34965 Eigenvalues --- 0.351831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.47782238D-04 EMin= 2.90299973D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02107309 RMS(Int)= 0.00044272 Iteration 2 RMS(Cart)= 0.00040733 RMS(Int)= 0.00009860 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009859 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 -0.00006 0.00000 -0.00082 -0.00082 2.06923 R2 2.92538 -0.00003 0.00000 -0.00014 -0.00014 2.92524 R3 2.06978 0.00055 0.00000 -0.00043 -0.00043 2.06935 R4 2.07231 -0.00055 0.00000 0.00005 0.00005 2.07236 R5 2.89706 0.00005 0.00000 -0.00057 -0.00057 2.89648 R6 2.07351 -0.00031 0.00000 0.00030 0.00030 2.07382 R7 2.07331 0.00027 0.00000 0.00020 0.00020 2.07351 R8 2.07327 -0.00014 0.00000 0.00011 0.00011 2.07338 R9 2.07189 -0.00001 0.00000 0.00001 0.00001 2.07189 R10 2.07309 0.00015 0.00000 0.00013 0.00013 2.07321 A1 1.95440 -0.00004 0.00000 -0.00088 -0.00116 1.95324 A2 1.85103 0.00086 0.00000 0.02696 0.02673 1.87776 A3 1.88774 -0.00078 0.00000 -0.02363 -0.02391 1.86383 A4 1.94331 0.00079 0.00000 0.01353 0.01344 1.95674 A5 1.95404 -0.00079 0.00000 -0.01503 -0.01514 1.93890 A6 1.86804 0.00001 0.00000 0.00035 0.00043 1.86847 A7 1.97820 0.00000 0.00000 -0.00001 -0.00015 1.97805 A8 1.91599 0.00103 0.00000 0.00102 0.00085 1.91684 A9 1.91896 -0.00103 0.00000 -0.00044 -0.00059 1.91836 A10 1.92139 -0.00170 0.00000 -0.02469 -0.02466 1.89673 A11 1.88041 0.00168 0.00000 0.02482 0.02485 1.90526 A12 1.84379 0.00001 0.00000 -0.00034 -0.00016 1.84363 A13 1.93976 -0.00066 0.00000 0.00164 0.00164 1.94140 A14 1.94683 0.00002 0.00000 0.00047 0.00047 1.94730 A15 1.93803 0.00066 0.00000 -0.00052 -0.00052 1.93751 A16 1.87996 0.00020 0.00000 -0.00053 -0.00053 1.87943 A17 1.87579 -0.00001 0.00000 -0.00054 -0.00054 1.87525 A18 1.88043 -0.00022 0.00000 -0.00062 -0.00062 1.87981 D1 2.19911 -0.00185 0.00000 0.00000 0.00001 2.19912 D2 0.04270 -0.00041 0.00000 0.03144 0.03147 0.07417 D3 -1.97849 -0.00043 0.00000 0.03152 0.03152 -1.94697 D4 -2.01499 -0.00025 0.00000 0.04265 0.04273 -1.97226 D5 2.11179 0.00118 0.00000 0.07409 0.07419 2.18598 D6 0.09060 0.00116 0.00000 0.07417 0.07423 0.16483 D7 0.07548 -0.00023 0.00000 0.04217 0.04208 0.11755 D8 -2.08093 0.00121 0.00000 0.07362 0.07354 -2.00739 D9 2.18106 0.00119 0.00000 0.07369 0.07359 2.25465 D10 1.03094 0.00000 0.00000 0.00907 0.00906 1.04000 D11 3.12925 -0.00018 0.00000 0.00984 0.00983 3.13908 D12 -1.05620 0.00000 0.00000 0.00901 0.00901 -1.04720 D13 -3.09880 0.00006 0.00000 -0.00832 -0.00822 -3.10702 D14 -1.00049 -0.00011 0.00000 -0.00755 -0.00745 -1.00794 D15 1.09724 0.00007 0.00000 -0.00838 -0.00828 1.08896 D16 -1.09632 0.00011 0.00000 -0.00793 -0.00803 -1.10435 D17 1.00199 -0.00006 0.00000 -0.00716 -0.00726 0.99473 D18 3.09972 0.00012 0.00000 -0.00799 -0.00809 3.09163 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.072104 0.001800 NO RMS Displacement 0.021085 0.001200 NO Predicted change in Energy=-2.306301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.661787 -0.777857 0.847068 2 6 0 -0.004628 0.066595 1.079537 3 6 0 1.405194 -0.401340 1.515022 4 6 0 2.535222 0.233470 0.696863 5 1 0 2.522407 1.327171 0.783311 6 1 0 3.519601 -0.115473 1.030523 7 1 0 2.436854 -0.013479 -0.367544 8 1 0 1.478569 -1.492820 1.427773 9 1 0 -0.497012 0.666057 1.852420 10 1 0 0.046762 0.686074 0.176081 11 1 0 1.561139 -0.178557 2.578047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094988 0.000000 3 C 2.204618 1.547970 0.000000 4 C 3.356518 2.573933 1.532753 0.000000 5 H 3.817630 2.839491 2.184335 1.097187 0.000000 6 H 4.237501 3.529269 2.187961 1.096399 1.771081 7 H 3.414840 2.839241 2.181470 1.097097 1.768935 8 H 2.330132 2.180119 1.097417 2.151935 3.075269 9 H 1.767137 1.095054 2.207162 3.273666 3.270620 10 H 1.759364 1.096645 2.195580 2.582343 2.628412 11 H 2.880425 2.181113 1.097257 2.158114 2.532258 6 7 8 9 10 6 H 0.000000 7 H 1.771252 0.000000 8 H 2.494134 2.515934 0.000000 9 H 4.173665 3.741333 2.957025 0.000000 10 H 3.665127 2.549008 2.892125 1.762442 0.000000 11 H 2.496874 3.077439 1.748495 2.340062 2.968226 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4212870 8.2478672 7.3170940 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9932304915 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.004166 0.000382 0.010285 Rot= 1.000000 0.000135 -0.000602 -0.000324 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139436450 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000554456 -0.000088281 0.001008292 2 6 0.000896372 0.000178778 -0.001067441 3 6 -0.000218450 -0.000752860 -0.000254149 4 6 0.000238223 0.000676583 0.000320602 5 1 -0.000050069 -0.000002301 0.000040737 6 1 -0.000014429 -0.000001463 0.000074949 7 1 -0.000052181 -0.000015412 0.000064227 8 1 -0.000080075 0.000068091 -0.000086913 9 1 -0.000020887 0.000081957 0.000043069 10 1 -0.000137416 -0.000055422 -0.000104839 11 1 -0.000006633 -0.000089669 -0.000038533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067441 RMS 0.000377004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847029 RMS 0.000214295 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.31D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.3673D+00 5.2804D-01 Trust test= 1.01D+00 RLast= 1.76D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01195 0.04052 0.04351 0.05370 Eigenvalues --- 0.05400 0.05498 0.07782 0.10884 0.13214 Eigenvalues --- 0.13995 0.14388 0.15747 0.16176 0.16699 Eigenvalues --- 0.21659 0.28922 0.31142 0.33728 0.33837 Eigenvalues --- 0.33997 0.34071 0.34260 0.34367 0.34960 Eigenvalues --- 0.351831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95767774D-06 EMin= 2.89972714D-03 Quartic linear search produced a step of 0.03601. Iteration 1 RMS(Cart)= 0.00145673 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06923 0.00019 -0.00003 0.00057 0.00054 2.06977 R2 2.92524 -0.00010 -0.00001 -0.00057 -0.00058 2.92466 R3 2.06935 0.00008 -0.00002 0.00020 0.00019 2.06954 R4 2.07236 0.00005 0.00000 0.00028 0.00028 2.07264 R5 2.89648 0.00009 -0.00002 0.00041 0.00039 2.89688 R6 2.07382 -0.00007 0.00001 -0.00013 -0.00012 2.07370 R7 2.07351 -0.00006 0.00001 -0.00023 -0.00022 2.07329 R8 2.07338 0.00000 0.00000 0.00002 0.00002 2.07341 R9 2.07189 0.00001 0.00000 -0.00001 -0.00001 2.07189 R10 2.07321 -0.00005 0.00000 -0.00022 -0.00022 2.07300 A1 1.95324 0.00015 -0.00004 0.00098 0.00093 1.95418 A2 1.87776 -0.00035 0.00096 -0.00028 0.00068 1.87843 A3 1.86383 0.00013 -0.00086 -0.00159 -0.00246 1.86137 A4 1.95674 -0.00022 0.00048 -0.00018 0.00030 1.95704 A5 1.93890 0.00031 -0.00055 0.00122 0.00067 1.93957 A6 1.86847 -0.00004 0.00002 -0.00031 -0.00029 1.86818 A7 1.97805 0.00006 -0.00001 0.00031 0.00030 1.97835 A8 1.91684 -0.00010 0.00003 -0.00143 -0.00141 1.91543 A9 1.91836 0.00003 -0.00002 0.00086 0.00083 1.91920 A10 1.89673 0.00033 -0.00089 0.00009 -0.00080 1.89593 A11 1.90526 -0.00032 0.00089 0.00007 0.00097 1.90623 A12 1.84363 0.00001 -0.00001 0.00008 0.00008 1.84371 A13 1.94140 -0.00007 0.00006 -0.00052 -0.00046 1.94094 A14 1.94730 -0.00005 0.00002 -0.00046 -0.00044 1.94686 A15 1.93751 -0.00006 -0.00002 -0.00044 -0.00046 1.93705 A16 1.87943 0.00005 -0.00002 0.00025 0.00023 1.87966 A17 1.87525 0.00006 -0.00002 0.00043 0.00041 1.87566 A18 1.87981 0.00008 -0.00002 0.00083 0.00081 1.88062 D1 2.19912 0.00085 0.00000 0.00000 -0.00000 2.19912 D2 0.07417 0.00046 0.00113 0.00072 0.00185 0.07602 D3 -1.94697 0.00049 0.00113 0.00095 0.00208 -1.94489 D4 -1.97226 0.00035 0.00154 0.00021 0.00175 -1.97051 D5 2.18598 -0.00003 0.00267 0.00093 0.00360 2.18958 D6 0.16483 -0.00000 0.00267 0.00116 0.00384 0.16867 D7 0.11755 0.00037 0.00151 0.00053 0.00204 0.11959 D8 -2.00739 -0.00002 0.00265 0.00125 0.00389 -2.00350 D9 2.25465 0.00001 0.00265 0.00148 0.00413 2.25877 D10 1.04000 -0.00010 0.00033 -0.00199 -0.00166 1.03834 D11 3.13908 -0.00012 0.00035 -0.00234 -0.00198 3.13710 D12 -1.04720 -0.00010 0.00032 -0.00189 -0.00157 -1.04877 D13 -3.10702 0.00004 -0.00030 -0.00355 -0.00384 -3.11086 D14 -1.00794 0.00002 -0.00027 -0.00390 -0.00416 -1.01211 D15 1.08896 0.00004 -0.00030 -0.00345 -0.00375 1.08521 D16 -1.10435 0.00006 -0.00029 -0.00336 -0.00366 -1.10801 D17 0.99473 0.00004 -0.00026 -0.00372 -0.00398 0.99075 D18 3.09163 0.00006 -0.00029 -0.00327 -0.00357 3.08807 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004250 0.001800 NO RMS Displacement 0.001457 0.001200 NO Predicted change in Energy=-1.254923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662419 -0.777398 0.847583 2 6 0 -0.004338 0.066667 1.080205 3 6 0 1.405372 -0.401087 1.515168 4 6 0 2.535574 0.233728 0.696861 5 1 0 2.521456 1.327502 0.782326 6 1 0 3.519813 -0.114086 1.032095 7 1 0 2.437605 -0.014710 -0.367119 8 1 0 1.477966 -1.492363 1.425525 9 1 0 -0.496149 0.667598 1.852451 10 1 0 0.045817 0.684662 0.175484 11 1 0 1.561625 -0.180673 2.578521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095276 0.000000 3 C 2.205230 1.547665 0.000000 4 C 3.357417 2.574104 1.532962 0.000000 5 H 3.817319 2.838674 2.184198 1.097199 0.000000 6 H 4.238524 3.529111 2.187828 1.096396 1.771236 7 H 3.415749 2.839798 2.181237 1.096983 1.769121 8 H 2.329472 2.178771 1.097356 2.151482 3.074770 9 H 1.767885 1.095153 2.207177 3.273373 3.269033 10 H 1.758106 1.096793 2.195904 2.583421 2.628743 11 H 2.880728 2.181368 1.097140 2.158923 2.534202 6 7 8 9 10 6 H 0.000000 7 H 1.771680 0.000000 8 H 2.494709 2.513551 0.000000 9 H 4.172764 3.741516 2.957166 0.000000 10 H 3.666119 2.550331 2.890172 1.762451 0.000000 11 H 2.496070 3.077609 1.748408 2.341191 2.970027 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4251813 8.2467972 7.3168664 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9923282194 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000112 0.000170 0.000520 Rot= 1.000000 -0.000000 -0.000045 -0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139437744 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000423289 -0.000039556 0.001254688 2 6 0.000579528 0.000310891 -0.001327558 3 6 -0.000180916 -0.001012326 -0.000529687 4 6 0.000072178 0.000737188 0.000581926 5 1 -0.000000111 -0.000004821 0.000006155 6 1 -0.000003892 0.000002038 0.000007387 7 1 -0.000008979 -0.000004324 0.000012812 8 1 -0.000001036 -0.000000654 0.000000136 9 1 -0.000021849 0.000008731 0.000000711 10 1 0.000000682 0.000004433 0.000000864 11 1 -0.000012317 -0.000001600 -0.000007433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327558 RMS 0.000432627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955712 RMS 0.000229304 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-06 DEPred=-1.25D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.3673D+00 4.1011D-02 Trust test= 1.03D+00 RLast= 1.37D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00289 0.01213 0.04054 0.04349 0.05366 Eigenvalues --- 0.05408 0.05491 0.07782 0.10976 0.13208 Eigenvalues --- 0.13251 0.14472 0.15833 0.16331 0.16696 Eigenvalues --- 0.21656 0.28797 0.31142 0.33596 0.33741 Eigenvalues --- 0.33997 0.34047 0.34260 0.34366 0.34969 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92877322D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02640 -0.02640 Iteration 1 RMS(Cart)= 0.00009505 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06977 0.00002 0.00001 0.00005 0.00006 2.06984 R2 2.92466 -0.00002 -0.00002 -0.00007 -0.00009 2.92457 R3 2.06954 0.00002 0.00000 0.00004 0.00005 2.06959 R4 2.07264 0.00000 0.00001 0.00000 0.00001 2.07265 R5 2.89688 0.00002 0.00001 0.00008 0.00009 2.89697 R6 2.07370 0.00000 -0.00000 0.00000 -0.00000 2.07370 R7 2.07329 -0.00001 -0.00001 -0.00002 -0.00003 2.07326 R8 2.07341 -0.00000 0.00000 -0.00001 -0.00001 2.07339 R9 2.07189 -0.00000 -0.00000 -0.00001 -0.00001 2.07188 R10 2.07300 -0.00001 -0.00001 -0.00003 -0.00004 2.07296 A1 1.95418 0.00002 0.00002 0.00013 0.00016 1.95433 A2 1.87843 -0.00036 0.00002 -0.00015 -0.00013 1.87830 A3 1.86137 0.00035 -0.00006 0.00001 -0.00006 1.86132 A4 1.95704 -0.00017 0.00001 0.00014 0.00014 1.95719 A5 1.93957 0.00018 0.00002 -0.00006 -0.00005 1.93952 A6 1.86818 -0.00001 -0.00001 -0.00008 -0.00009 1.86809 A7 1.97835 -0.00000 0.00001 -0.00005 -0.00004 1.97832 A8 1.91543 -0.00001 -0.00004 0.00007 0.00003 1.91546 A9 1.91920 0.00000 0.00002 -0.00009 -0.00007 1.91913 A10 1.89593 0.00035 -0.00002 0.00002 -0.00000 1.89593 A11 1.90623 -0.00034 0.00003 0.00005 0.00007 1.90630 A12 1.84371 -0.00000 0.00000 0.00001 0.00002 1.84373 A13 1.94094 -0.00000 -0.00001 -0.00003 -0.00004 1.94090 A14 1.94686 -0.00001 -0.00001 -0.00004 -0.00005 1.94681 A15 1.93705 -0.00001 -0.00001 -0.00008 -0.00009 1.93696 A16 1.87966 0.00000 0.00001 -0.00001 -0.00000 1.87966 A17 1.87566 0.00001 0.00001 0.00008 0.00009 1.87576 A18 1.88062 0.00001 0.00002 0.00008 0.00010 1.88072 D1 2.19912 0.00096 -0.00000 0.00000 -0.00000 2.19912 D2 0.07602 0.00052 0.00005 -0.00004 0.00001 0.07603 D3 -1.94489 0.00052 0.00005 -0.00004 0.00001 -1.94487 D4 -1.97051 0.00038 0.00005 -0.00000 0.00004 -1.97047 D5 2.18958 -0.00006 0.00010 -0.00004 0.00006 2.18963 D6 0.16867 -0.00005 0.00010 -0.00004 0.00006 0.16873 D7 0.11959 0.00038 0.00005 -0.00006 -0.00000 0.11959 D8 -2.00350 -0.00006 0.00010 -0.00010 0.00001 -2.00350 D9 2.25877 -0.00005 0.00011 -0.00010 0.00001 2.25879 D10 1.03834 -0.00016 -0.00004 -0.00009 -0.00013 1.03821 D11 3.13710 -0.00016 -0.00005 -0.00014 -0.00019 3.13691 D12 -1.04877 -0.00016 -0.00004 -0.00012 -0.00016 -1.04893 D13 -3.11086 0.00008 -0.00010 -0.00002 -0.00012 -3.11099 D14 -1.01211 0.00008 -0.00011 -0.00007 -0.00018 -1.01229 D15 1.08521 0.00008 -0.00010 -0.00005 -0.00015 1.08506 D16 -1.10801 0.00009 -0.00010 0.00003 -0.00007 -1.10807 D17 0.99075 0.00008 -0.00011 -0.00002 -0.00013 0.99062 D18 3.08807 0.00008 -0.00009 -0.00000 -0.00010 3.08797 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-8.319601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0952 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.966 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.6262 -DE/DX = -0.0004 ! ! A3 A(1,2,10) 106.6488 -DE/DX = 0.0003 ! ! A4 A(3,2,9) 112.1302 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 111.1291 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3513 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7463 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9619 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.6288 -DE/DX = 0.0003 ! ! A11 A(4,3,11) 109.2186 -DE/DX = -0.0003 ! ! A12 A(8,3,11) 105.6368 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2077 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5468 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9847 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6967 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4677 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7514 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0002 -DE/DX = 0.001 ! ! D2 D(1,2,3,8) 4.3557 -DE/DX = 0.0005 ! ! D3 D(1,2,3,11) -111.4337 -DE/DX = 0.0005 ! ! D4 D(9,2,3,4) -112.9019 -DE/DX = 0.0004 ! ! D5 D(9,2,3,8) 125.4536 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 9.6641 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 6.8522 -DE/DX = 0.0004 ! ! D8 D(10,2,3,8) -114.7923 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 129.4182 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.4927 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.7426 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.0898 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -178.2394 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -57.9894 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 62.1781 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.4842 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.7657 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.9332 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643654 RMS(Int)= 0.00730474 Iteration 2 RMS(Cart)= 0.00005572 RMS(Int)= 0.00730455 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00730455 Iteration 1 RMS(Cart)= 0.00399994 RMS(Int)= 0.00454211 Iteration 2 RMS(Cart)= 0.00248635 RMS(Int)= 0.00504800 Iteration 3 RMS(Cart)= 0.00154570 RMS(Int)= 0.00577853 Iteration 4 RMS(Cart)= 0.00096099 RMS(Int)= 0.00634042 Iteration 5 RMS(Cart)= 0.00059750 RMS(Int)= 0.00672059 Iteration 6 RMS(Cart)= 0.00037150 RMS(Int)= 0.00696683 Iteration 7 RMS(Cart)= 0.00023099 RMS(Int)= 0.00712332 Iteration 8 RMS(Cart)= 0.00014363 RMS(Int)= 0.00722184 Iteration 9 RMS(Cart)= 0.00008931 RMS(Int)= 0.00728355 Iteration 10 RMS(Cart)= 0.00005553 RMS(Int)= 0.00732210 Iteration 11 RMS(Cart)= 0.00003453 RMS(Int)= 0.00734613 Iteration 12 RMS(Cart)= 0.00002147 RMS(Int)= 0.00736109 Iteration 13 RMS(Cart)= 0.00001335 RMS(Int)= 0.00737041 Iteration 14 RMS(Cart)= 0.00000830 RMS(Int)= 0.00737620 Iteration 15 RMS(Cart)= 0.00000516 RMS(Int)= 0.00737981 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00738205 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00738344 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738431 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679595 -0.776198 0.881153 2 6 0 -0.003152 0.064580 1.069384 3 6 0 1.404363 -0.410509 1.503341 4 6 0 2.538368 0.237032 0.700296 5 1 0 2.517489 1.329979 0.794482 6 1 0 3.521444 -0.108166 1.041584 7 1 0 2.451169 -0.003365 -0.366452 8 1 0 1.466716 -1.503256 1.424450 9 1 0 -0.477447 0.673091 1.846692 10 1 0 0.035372 0.677349 0.160530 11 1 0 1.567596 -0.180698 2.563641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095405 0.000000 3 C 2.205385 1.547620 0.000000 4 C 3.378554 2.573964 1.533022 0.000000 5 H 3.829470 2.833803 2.184223 1.097197 0.000000 6 H 4.256845 3.528936 2.187844 1.096392 1.771227 7 H 3.457668 2.844281 2.181213 1.096971 1.769173 8 H 2.330329 2.178232 1.097364 2.168280 3.086779 9 H 1.753159 1.095194 2.198474 3.255689 3.241650 10 H 1.772928 1.096807 2.204702 2.598118 2.643621 11 H 2.869713 2.181792 1.097131 2.142184 2.512841 6 7 8 9 10 6 H 0.000000 7 H 1.771732 0.000000 8 H 2.512921 2.534985 0.000000 9 H 4.153274 3.732612 2.948651 0.000000 10 H 3.680488 2.564597 2.898496 1.762426 0.000000 11 H 2.477790 3.065550 1.748454 2.329200 2.976391 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4615812 8.2435289 7.3102708 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9827109603 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005276 0.002129 -0.011959 Rot= 0.999998 -0.001492 0.001031 -0.000200 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139408591 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000451304 -0.000010499 -0.001250082 2 6 -0.000813508 0.000258978 0.002969071 3 6 0.000282137 0.001522492 0.000633158 4 6 -0.000072789 -0.001312477 -0.001177375 5 1 -0.000289487 -0.000170509 0.000215475 6 1 -0.000005313 0.000014496 -0.000009634 7 1 0.000292222 0.000178335 -0.000214241 8 1 0.001455527 0.000469850 -0.001251706 9 1 0.000208498 0.001503122 -0.000267586 10 1 0.000011218 -0.001512413 -0.000359913 11 1 -0.001519808 -0.000941376 0.000712834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969071 RMS 0.000952632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510064 RMS 0.000616010 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.01216 0.04045 0.04383 0.05363 Eigenvalues --- 0.05408 0.05481 0.07782 0.10967 0.13200 Eigenvalues --- 0.13241 0.14477 0.15817 0.16356 0.16687 Eigenvalues --- 0.21650 0.28801 0.31122 0.33597 0.33744 Eigenvalues --- 0.33998 0.34047 0.34261 0.34366 0.34974 Eigenvalues --- 0.351331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49025546D-04 EMin= 2.88630164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02096148 RMS(Int)= 0.00044198 Iteration 2 RMS(Cart)= 0.00040483 RMS(Int)= 0.00009910 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009910 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07002 -0.00006 0.00000 0.00015 0.00015 2.07016 R2 2.92458 -0.00010 0.00000 -0.00143 -0.00143 2.92315 R3 2.06962 0.00055 0.00000 0.00013 0.00013 2.06974 R4 2.07266 -0.00055 0.00000 0.00031 0.00031 2.07297 R5 2.89699 0.00002 0.00000 0.00038 0.00038 2.89737 R6 2.07372 -0.00030 0.00000 0.00016 0.00016 2.07388 R7 2.07328 0.00027 0.00000 -0.00018 -0.00018 2.07310 R8 2.07340 -0.00015 0.00000 0.00000 0.00000 2.07340 R9 2.07188 -0.00001 0.00000 -0.00008 -0.00008 2.07181 R10 2.07297 0.00015 0.00000 -0.00032 -0.00032 2.07266 A1 1.95431 -0.00006 0.00000 0.00080 0.00052 1.95484 A2 1.85563 0.00067 0.00000 0.02533 0.02506 1.88068 A3 1.88401 -0.00058 0.00000 -0.02518 -0.02543 1.85858 A4 1.94487 0.00069 0.00000 0.01440 0.01429 1.95916 A5 1.95187 -0.00069 0.00000 -0.01434 -0.01443 1.93743 A6 1.86807 0.00002 0.00000 -0.00025 -0.00017 1.86790 A7 1.97817 -0.00006 0.00000 -0.00036 -0.00050 1.97767 A8 1.91475 0.00105 0.00000 0.00055 0.00038 1.91513 A9 1.91984 -0.00103 0.00000 -0.00083 -0.00099 1.91885 A10 1.91870 -0.00150 0.00000 -0.02455 -0.02452 1.89418 A11 1.88358 0.00151 0.00000 0.02539 0.02542 1.90900 A12 1.84378 0.00001 0.00000 0.00013 0.00031 1.84409 A13 1.94090 -0.00066 0.00000 0.00077 0.00077 1.94168 A14 1.94681 0.00002 0.00000 -0.00027 -0.00027 1.94654 A15 1.93696 0.00066 0.00000 -0.00148 -0.00148 1.93548 A16 1.87965 0.00021 0.00000 -0.00030 -0.00030 1.87936 A17 1.87576 -0.00000 0.00000 0.00054 0.00054 1.87631 A18 1.88072 -0.00022 0.00000 0.00078 0.00078 1.88150 D1 2.26194 -0.00131 0.00000 0.00000 0.00000 2.26194 D2 0.11000 -0.00011 0.00000 0.03178 0.03179 0.14180 D3 -1.91096 -0.00015 0.00000 0.03178 0.03177 -1.87919 D4 -1.94533 -0.00004 0.00000 0.04248 0.04257 -1.90276 D5 2.18592 0.00116 0.00000 0.07426 0.07436 2.26028 D6 0.16495 0.00112 0.00000 0.07426 0.07434 0.23929 D7 0.14477 -0.00002 0.00000 0.04227 0.04219 0.18696 D8 -2.00717 0.00118 0.00000 0.07405 0.07398 -1.93319 D9 2.25505 0.00115 0.00000 0.07405 0.07395 2.32901 D10 1.02774 -0.00010 0.00000 0.00719 0.00719 1.03493 D11 3.12643 -0.00027 0.00000 0.00717 0.00716 3.13359 D12 -1.05941 -0.00009 0.00000 0.00698 0.00697 -1.05244 D13 -3.10568 0.00011 0.00000 -0.01081 -0.01071 -3.11640 D14 -1.00700 -0.00007 0.00000 -0.01084 -0.01074 -1.01773 D15 1.09035 0.00011 0.00000 -0.01103 -0.01093 1.07943 D16 -1.10288 0.00017 0.00000 -0.00959 -0.00969 -1.11257 D17 0.99581 -0.00001 0.00000 -0.00962 -0.00972 0.98610 D18 3.09316 0.00017 0.00000 -0.00981 -0.00990 3.08326 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.070579 0.001800 NO RMS Displacement 0.020971 0.001200 NO Predicted change in Energy=-2.318563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680236 -0.775967 0.894450 2 6 0 -0.003658 0.065306 1.080428 3 6 0 1.404996 -0.407867 1.510069 4 6 0 2.535478 0.241051 0.702800 5 1 0 2.518490 1.333624 0.801992 6 1 0 3.519750 -0.108273 1.036222 7 1 0 2.439628 0.005123 -0.364031 8 1 0 1.479234 -1.497320 1.400631 9 1 0 -0.471552 0.710440 1.831742 10 1 0 0.042225 0.640132 0.147255 11 1 0 1.557966 -0.206409 2.577543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095484 0.000000 3 C 2.205147 1.546864 0.000000 4 C 3.378146 2.573072 1.533222 0.000000 5 H 3.832853 2.836791 2.184956 1.097198 0.000000 6 H 4.255090 3.527958 2.187801 1.096352 1.771003 7 H 3.453611 2.838966 2.180202 1.096804 1.769391 8 H 2.332355 2.177911 1.097449 2.150478 3.074518 9 H 1.769596 1.095261 2.208057 3.246085 3.223212 10 H 1.756583 1.096969 2.193788 2.585383 2.653582 11 H 2.857752 2.180333 1.097035 2.161114 2.539072 6 7 8 9 10 6 H 0.000000 7 H 1.772070 0.000000 8 H 2.495185 2.508730 0.000000 9 H 4.151341 3.714009 2.977520 0.000000 10 H 3.666545 2.532230 2.864375 1.762500 0.000000 11 H 2.496778 3.078138 1.748649 2.348569 2.986704 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4129875 8.2528616 7.3218437 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0036942749 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003753 0.000878 0.010683 Rot= 1.000000 0.000109 -0.000671 -0.000276 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139638817 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000425236 0.000049973 0.001817858 2 6 0.000489957 0.000286334 -0.002002584 3 6 -0.000230048 -0.001232098 -0.000780819 4 6 -0.000050035 0.000929227 0.001105938 5 1 -0.000007081 0.000022817 -0.000033933 6 1 0.000024936 -0.000011547 -0.000033685 7 1 0.000049464 0.000024261 -0.000064278 8 1 -0.000047998 0.000008513 -0.000055034 9 1 0.000161211 0.000016812 0.000004864 10 1 -0.000026471 -0.000042943 -0.000034483 11 1 0.000061300 -0.000051348 0.000076156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002584 RMS 0.000606741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391376 RMS 0.000337783 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.32D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.3673D+00 5.3108D-01 Trust test= 9.93D-01 RLast= 1.77D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.01205 0.04060 0.04358 0.05367 Eigenvalues --- 0.05413 0.05494 0.07784 0.11071 0.13204 Eigenvalues --- 0.13267 0.14488 0.15876 0.16361 0.16642 Eigenvalues --- 0.21658 0.28798 0.31141 0.33596 0.33750 Eigenvalues --- 0.33991 0.34046 0.34263 0.34366 0.34969 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13891257D-06 EMin= 2.88743017D-03 Quartic linear search produced a step of 0.02429. Iteration 1 RMS(Cart)= 0.00093627 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07016 -0.00008 0.00000 -0.00032 -0.00032 2.06985 R2 2.92315 -0.00003 -0.00003 0.00005 0.00002 2.92317 R3 2.06974 -0.00006 0.00000 -0.00021 -0.00021 2.06953 R4 2.07297 0.00001 0.00001 0.00006 0.00007 2.07304 R5 2.89737 -0.00009 0.00001 -0.00045 -0.00044 2.89693 R6 2.07388 -0.00001 0.00000 0.00005 0.00006 2.07394 R7 2.07310 0.00007 -0.00000 0.00018 0.00018 2.07328 R8 2.07340 0.00002 0.00000 0.00007 0.00007 2.07348 R9 2.07181 0.00002 -0.00000 0.00006 0.00006 2.07187 R10 2.07266 0.00005 -0.00001 0.00018 0.00017 2.07283 A1 1.95484 -0.00008 0.00001 -0.00070 -0.00069 1.95414 A2 1.88068 -0.00034 0.00061 0.00122 0.00182 1.88251 A3 1.85858 0.00051 -0.00062 -0.00006 -0.00068 1.85790 A4 1.95916 -0.00044 0.00035 -0.00104 -0.00069 1.95847 A5 1.93743 0.00034 -0.00035 0.00044 0.00009 1.93752 A6 1.86790 0.00005 -0.00000 0.00023 0.00023 1.86813 A7 1.97767 0.00006 -0.00001 0.00050 0.00049 1.97816 A8 1.91513 -0.00010 0.00001 -0.00120 -0.00119 1.91393 A9 1.91885 0.00007 -0.00002 0.00093 0.00090 1.91976 A10 1.89418 0.00052 -0.00060 0.00001 -0.00058 1.89359 A11 1.90900 -0.00055 0.00062 -0.00011 0.00051 1.90951 A12 1.84409 0.00001 0.00001 -0.00020 -0.00019 1.84390 A13 1.94168 0.00000 0.00002 0.00026 0.00028 1.94196 A14 1.94654 0.00002 -0.00001 0.00024 0.00023 1.94678 A15 1.93548 0.00008 -0.00004 0.00039 0.00036 1.93584 A16 1.87936 -0.00000 -0.00001 0.00005 0.00004 1.87940 A17 1.87631 -0.00005 0.00001 -0.00050 -0.00049 1.87582 A18 1.88150 -0.00006 0.00002 -0.00050 -0.00048 1.88102 D1 2.26194 0.00139 0.00000 0.00000 0.00000 2.26194 D2 0.14180 0.00076 0.00077 0.00051 0.00128 0.14308 D3 -1.87919 0.00077 0.00077 0.00091 0.00168 -1.87751 D4 -1.90276 0.00057 0.00103 0.00033 0.00137 -1.90139 D5 2.26028 -0.00006 0.00181 0.00084 0.00265 2.26293 D6 0.23929 -0.00005 0.00181 0.00124 0.00305 0.24234 D7 0.18696 0.00058 0.00102 0.00023 0.00126 0.18822 D8 -1.93319 -0.00006 0.00180 0.00075 0.00254 -1.93065 D9 2.32901 -0.00005 0.00180 0.00114 0.00294 2.33195 D10 1.03493 -0.00020 0.00017 0.00050 0.00067 1.03560 D11 3.13359 -0.00018 0.00017 0.00090 0.00108 3.13467 D12 -1.05244 -0.00019 0.00017 0.00070 0.00087 -1.05157 D13 -3.11640 0.00009 -0.00026 -0.00069 -0.00095 -3.11734 D14 -1.01773 0.00010 -0.00026 -0.00028 -0.00054 -1.01828 D15 1.07943 0.00010 -0.00027 -0.00049 -0.00075 1.07867 D16 -1.11257 0.00008 -0.00024 -0.00098 -0.00122 -1.11378 D17 0.98610 0.00010 -0.00024 -0.00057 -0.00081 0.98528 D18 3.08326 0.00009 -0.00024 -0.00078 -0.00102 3.08223 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002686 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-7.068188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679661 -0.776614 0.895142 2 6 0 -0.003991 0.065299 1.080530 3 6 0 1.404849 -0.407267 1.510267 4 6 0 2.535404 0.241195 0.703176 5 1 0 2.519063 1.333826 0.802264 6 1 0 3.519668 -0.108685 1.036143 7 1 0 2.439678 0.005729 -0.363863 8 1 0 1.478615 -1.496656 1.399581 9 1 0 -0.470811 0.711569 1.831372 10 1 0 0.041394 0.638710 0.146419 11 1 0 1.558114 -0.207265 2.578071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095316 0.000000 3 C 2.204536 1.546875 0.000000 4 C 3.377785 2.573297 1.532988 0.000000 5 H 3.833330 2.837674 2.184982 1.097236 0.000000 6 H 4.254454 3.528231 2.187786 1.096385 1.771087 7 H 3.453612 2.839249 2.180321 1.096896 1.769180 8 H 2.330467 2.177066 1.097480 2.149862 3.074239 9 H 1.770547 1.095149 2.207488 3.245212 3.222671 10 H 1.756033 1.097007 2.193891 2.586132 2.655590 11 H 2.857279 2.181075 1.097131 2.161352 2.540054 6 7 8 9 10 6 H 0.000000 7 H 1.771860 0.000000 8 H 2.494885 2.508094 0.000000 9 H 4.150799 3.713248 2.977074 0.000000 10 H 3.667233 2.532354 2.862832 1.762592 0.000000 11 H 2.496989 3.078554 1.748625 2.349117 2.988150 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4201309 8.2519972 7.3219025 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0052083680 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000104 0.000026 0.000123 Rot= 1.000000 0.000037 0.000024 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139639519 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000578832 0.000035182 0.001928108 2 6 0.000737722 0.000387951 -0.002051237 3 6 -0.000256571 -0.001498420 -0.000851609 4 6 0.000061236 0.001066649 0.000979436 5 1 0.000001038 0.000009712 -0.000003184 6 1 -0.000000809 0.000002697 0.000000438 7 1 0.000005320 0.000004266 -0.000004885 8 1 0.000004432 -0.000001334 0.000000794 9 1 0.000005425 -0.000004101 -0.000000912 10 1 0.000014454 -0.000006251 0.000003258 11 1 0.000006585 0.000003648 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051237 RMS 0.000653519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462840 RMS 0.000350768 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.02D-07 DEPred=-7.07D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 7.47D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00287 0.01222 0.04070 0.04387 0.05366 Eigenvalues --- 0.05411 0.05494 0.07816 0.11116 0.12849 Eigenvalues --- 0.13213 0.14438 0.15980 0.16336 0.16858 Eigenvalues --- 0.21640 0.28802 0.31062 0.33561 0.33782 Eigenvalues --- 0.33991 0.34063 0.34261 0.34370 0.34939 Eigenvalues --- 0.351251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23841556D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00655 -0.00655 Iteration 1 RMS(Cart)= 0.00014855 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06985 0.00000 -0.00000 0.00001 0.00000 2.06985 R2 2.92317 -0.00000 0.00000 -0.00001 -0.00001 2.92316 R3 2.06953 -0.00001 -0.00000 -0.00002 -0.00002 2.06951 R4 2.07304 -0.00001 0.00000 -0.00001 -0.00001 2.07303 R5 2.89693 -0.00000 -0.00000 -0.00001 -0.00002 2.89691 R6 2.07394 0.00000 0.00000 0.00001 0.00001 2.07394 R7 2.07328 0.00000 0.00000 0.00001 0.00001 2.07329 R8 2.07348 0.00001 0.00000 0.00003 0.00003 2.07350 R9 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R10 2.07283 0.00000 0.00000 0.00001 0.00001 2.07285 A1 1.95414 0.00000 -0.00000 0.00005 0.00004 1.95419 A2 1.88251 -0.00051 0.00001 0.00004 0.00005 1.88256 A3 1.85790 0.00055 -0.00000 0.00003 0.00002 1.85792 A4 1.95847 -0.00029 -0.00000 -0.00001 -0.00001 1.95846 A5 1.93752 0.00027 0.00000 -0.00015 -0.00015 1.93737 A6 1.86813 0.00001 0.00000 0.00005 0.00005 1.86819 A7 1.97816 0.00001 0.00000 0.00003 0.00003 1.97819 A8 1.91393 -0.00001 -0.00001 0.00008 0.00007 1.91401 A9 1.91976 0.00002 0.00001 -0.00001 0.00000 1.91976 A10 1.89359 0.00053 -0.00000 -0.00000 -0.00000 1.89359 A11 1.90951 -0.00053 0.00000 -0.00009 -0.00009 1.90942 A12 1.84390 -0.00000 -0.00000 -0.00001 -0.00001 1.84389 A13 1.94196 0.00000 0.00000 0.00001 0.00001 1.94197 A14 1.94678 -0.00000 0.00000 -0.00001 -0.00001 1.94677 A15 1.93584 0.00001 0.00000 0.00009 0.00009 1.93592 A16 1.87940 -0.00000 0.00000 -0.00003 -0.00003 1.87937 A17 1.87582 -0.00001 -0.00000 -0.00005 -0.00005 1.87577 A18 1.88102 -0.00000 -0.00000 -0.00001 -0.00002 1.88100 D1 2.26194 0.00146 0.00000 0.00000 0.00000 2.26195 D2 0.14308 0.00079 0.00001 -0.00008 -0.00007 0.14301 D3 -1.87751 0.00079 0.00001 -0.00011 -0.00009 -1.87761 D4 -1.90139 0.00059 0.00001 0.00008 0.00009 -1.90130 D5 2.26293 -0.00009 0.00002 0.00001 0.00002 2.26296 D6 0.24234 -0.00009 0.00002 -0.00002 -0.00000 0.24234 D7 0.18822 0.00059 0.00001 0.00004 0.00005 0.18827 D8 -1.93065 -0.00008 0.00002 -0.00003 -0.00002 -1.93067 D9 2.33195 -0.00008 0.00002 -0.00007 -0.00005 2.33190 D10 1.03560 -0.00025 0.00000 -0.00034 -0.00034 1.03526 D11 3.13467 -0.00025 0.00001 -0.00038 -0.00037 3.13430 D12 -1.05157 -0.00025 0.00001 -0.00034 -0.00034 -1.05191 D13 -3.11734 0.00012 -0.00001 -0.00022 -0.00023 -3.11757 D14 -1.01828 0.00012 -0.00000 -0.00026 -0.00026 -1.01854 D15 1.07867 0.00012 -0.00000 -0.00022 -0.00023 1.07844 D16 -1.11378 0.00012 -0.00001 -0.00029 -0.00029 -1.11407 D17 0.98528 0.00012 -0.00001 -0.00032 -0.00033 0.98496 D18 3.08223 0.00012 -0.00001 -0.00029 -0.00029 3.08194 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.176392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(2,10) 1.097 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9642 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.8598 -DE/DX = -0.0005 ! ! A3 A(1,2,10) 106.4498 -DE/DX = 0.0005 ! ! A4 A(3,2,9) 112.2121 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 111.012 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.0362 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.34 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6603 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9941 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.4948 -DE/DX = 0.0005 ! ! A11 A(4,3,11) 109.4068 -DE/DX = -0.0005 ! ! A12 A(8,3,11) 105.6477 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2662 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5422 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9153 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6816 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4765 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7744 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 129.5999 -DE/DX = 0.0015 ! ! D2 D(1,2,3,8) 8.1979 -DE/DX = 0.0008 ! ! D3 D(1,2,3,11) -107.5735 -DE/DX = 0.0008 ! ! D4 D(9,2,3,4) -108.9416 -DE/DX = 0.0006 ! ! D5 D(9,2,3,8) 129.6565 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 13.885 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 10.784 -DE/DX = 0.0006 ! ! D8 D(10,2,3,8) -110.6179 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 133.6106 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.3356 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.6031 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.2505 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -178.6105 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.343 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.8033 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.815 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.4526 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.5989 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644660 RMS(Int)= 0.00730576 Iteration 2 RMS(Cart)= 0.00005607 RMS(Int)= 0.00730558 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00730558 Iteration 1 RMS(Cart)= 0.00400621 RMS(Int)= 0.00454277 Iteration 2 RMS(Cart)= 0.00249044 RMS(Int)= 0.00504871 Iteration 3 RMS(Cart)= 0.00154837 RMS(Int)= 0.00577938 Iteration 4 RMS(Cart)= 0.00096273 RMS(Int)= 0.00634143 Iteration 5 RMS(Cart)= 0.00059863 RMS(Int)= 0.00672176 Iteration 6 RMS(Cart)= 0.00037224 RMS(Int)= 0.00696811 Iteration 7 RMS(Cart)= 0.00023147 RMS(Int)= 0.00712469 Iteration 8 RMS(Cart)= 0.00014394 RMS(Int)= 0.00722327 Iteration 9 RMS(Cart)= 0.00008951 RMS(Int)= 0.00728503 Iteration 10 RMS(Cart)= 0.00005566 RMS(Int)= 0.00732360 Iteration 11 RMS(Cart)= 0.00003461 RMS(Int)= 0.00734765 Iteration 12 RMS(Cart)= 0.00002152 RMS(Int)= 0.00736263 Iteration 13 RMS(Cart)= 0.00001338 RMS(Int)= 0.00737196 Iteration 14 RMS(Cart)= 0.00000832 RMS(Int)= 0.00737776 Iteration 15 RMS(Cart)= 0.00000518 RMS(Int)= 0.00738137 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00738362 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00738501 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738588 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695831 -0.773894 0.928972 2 6 0 -0.002999 0.062848 1.069612 3 6 0 1.403818 -0.416685 1.498248 4 6 0 2.538019 0.244436 0.706686 5 1 0 2.514630 1.336159 0.814223 6 1 0 3.521160 -0.102572 1.045922 7 1 0 2.453439 0.016955 -0.363039 8 1 0 1.467628 -1.507763 1.398418 9 1 0 -0.451868 0.716412 1.825083 10 1 0 0.030196 0.631021 0.131793 11 1 0 1.564128 -0.207077 2.563183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095414 0.000000 3 C 2.204585 1.546872 0.000000 4 C 3.397674 2.573220 1.532992 0.000000 5 H 3.843507 2.832843 2.185007 1.097256 0.000000 6 H 4.271693 3.528119 2.187785 1.096385 1.771083 7 H 3.494658 2.844061 2.180399 1.096911 1.769177 8 H 2.332273 2.176621 1.097492 2.166664 3.086323 9 H 1.756002 1.095155 2.198704 3.226918 3.194689 10 H 1.770987 1.097008 2.202662 2.601754 2.671206 11 H 2.845934 2.181629 1.097143 2.144507 2.518709 6 7 8 9 10 6 H 0.000000 7 H 1.771859 0.000000 8 H 2.513127 2.529688 0.000000 9 H 4.130712 3.703772 2.968747 0.000000 10 H 3.682474 2.548341 2.871401 1.762643 0.000000 11 H 2.478503 3.066569 1.748649 2.337063 2.994497 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4566249 8.2488008 7.3152815 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9954987243 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005164 0.001855 -0.012075 Rot= 0.999998 -0.001496 0.001038 -0.000228 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139693493 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000254241 -0.000041377 -0.000595313 2 6 -0.000474660 0.000520104 0.002284526 3 6 0.000154745 0.000938942 0.000365072 4 6 -0.000084087 -0.000933851 -0.000862578 5 1 -0.000292041 -0.000170856 0.000213521 6 1 -0.000010827 0.000010789 -0.000011195 7 1 0.000294493 0.000184432 -0.000216293 8 1 0.001467565 0.000486705 -0.001241043 9 1 0.000235788 0.001471430 -0.000334656 10 1 -0.000010770 -0.001527645 -0.000289309 11 1 -0.001534446 -0.000938673 0.000687268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284526 RMS 0.000807439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355746 RMS 0.000567111 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.01222 0.04059 0.04421 0.05362 Eigenvalues --- 0.05409 0.05484 0.07814 0.11112 0.12836 Eigenvalues --- 0.13218 0.14446 0.15983 0.16343 0.16839 Eigenvalues --- 0.21637 0.28806 0.31044 0.33562 0.33786 Eigenvalues --- 0.33991 0.34063 0.34262 0.34370 0.34945 Eigenvalues --- 0.351231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45096627D-04 EMin= 2.87507431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02072125 RMS(Int)= 0.00043762 Iteration 2 RMS(Cart)= 0.00040073 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009745 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00005 0.00000 -0.00012 -0.00012 2.06992 R2 2.92317 -0.00017 0.00000 -0.00155 -0.00155 2.92162 R3 2.06954 0.00055 0.00000 -0.00023 -0.00023 2.06931 R4 2.07304 -0.00054 0.00000 0.00018 0.00018 2.07323 R5 2.89693 -0.00001 0.00000 -0.00031 -0.00031 2.89662 R6 2.07396 -0.00029 0.00000 0.00024 0.00024 2.07420 R7 2.07330 0.00026 0.00000 0.00013 0.00013 2.07343 R8 2.07351 -0.00014 0.00000 0.00031 0.00031 2.07382 R9 2.07187 -0.00002 0.00000 -0.00004 -0.00004 2.07183 R10 2.07286 0.00015 0.00000 0.00003 0.00003 2.07289 A1 1.95411 -0.00008 0.00000 0.00012 -0.00016 1.95395 A2 1.86000 0.00050 0.00000 0.02652 0.02628 1.88627 A3 1.88074 -0.00039 0.00000 -0.02471 -0.02498 1.85576 A4 1.94616 0.00058 0.00000 0.01310 0.01300 1.95916 A5 1.94973 -0.00061 0.00000 -0.01520 -0.01530 1.93443 A6 1.86820 0.00003 0.00000 0.00089 0.00096 1.86917 A7 1.97806 -0.00011 0.00000 0.00007 -0.00007 1.97799 A8 1.91332 0.00107 0.00000 0.00050 0.00034 1.91365 A9 1.92051 -0.00102 0.00000 -0.00046 -0.00061 1.91989 A10 1.91639 -0.00131 0.00000 -0.02436 -0.02434 1.89205 A11 1.88672 0.00136 0.00000 0.02431 0.02434 1.91106 A12 1.84391 0.00001 0.00000 0.00013 0.00030 1.84421 A13 1.94197 -0.00066 0.00000 0.00095 0.00095 1.94292 A14 1.94677 0.00001 0.00000 -0.00006 -0.00006 1.94671 A15 1.93592 0.00067 0.00000 -0.00013 -0.00013 1.93579 A16 1.87937 0.00021 0.00000 -0.00044 -0.00044 1.87893 A17 1.87577 -0.00001 0.00000 -0.00043 -0.00043 1.87534 A18 1.88100 -0.00022 0.00000 0.00006 0.00006 1.88106 D1 2.32477 -0.00081 0.00000 0.00000 0.00001 2.32478 D2 0.17698 0.00016 0.00000 0.03120 0.03122 0.20821 D3 -1.84369 0.00011 0.00000 0.03102 0.03101 -1.81268 D4 -1.87620 0.00015 0.00000 0.04282 0.04290 -1.83330 D5 2.25920 0.00113 0.00000 0.07402 0.07412 2.33331 D6 0.23853 0.00108 0.00000 0.07384 0.07391 0.31243 D7 0.21349 0.00018 0.00000 0.04255 0.04246 0.25595 D8 -1.93430 0.00116 0.00000 0.07375 0.07368 -1.86062 D9 2.32822 0.00111 0.00000 0.07357 0.07347 2.40168 D10 1.02479 -0.00019 0.00000 0.00555 0.00555 1.03033 D11 3.12381 -0.00036 0.00000 0.00560 0.00560 3.12942 D12 -1.06239 -0.00018 0.00000 0.00555 0.00555 -1.05684 D13 -3.11230 0.00015 0.00000 -0.01197 -0.01187 -3.12418 D14 -1.01328 -0.00003 0.00000 -0.01192 -0.01182 -1.02510 D15 1.08370 0.00015 0.00000 -0.01197 -0.01187 1.07183 D16 -1.10884 0.00022 0.00000 -0.01133 -0.01142 -1.12026 D17 0.99019 0.00004 0.00000 -0.01127 -0.01137 0.97882 D18 3.08717 0.00022 0.00000 -0.01133 -0.01142 3.07574 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.071394 0.001800 NO RMS Displacement 0.020732 0.001200 NO Predicted change in Energy=-2.294895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696356 -0.773039 0.942372 2 6 0 -0.003879 0.064283 1.080800 3 6 0 1.403954 -0.413965 1.504550 4 6 0 2.534857 0.248118 0.709403 5 1 0 2.515165 1.339663 0.821077 6 1 0 3.519150 -0.102401 1.041544 7 1 0 2.443584 0.025265 -0.360761 8 1 0 1.479070 -1.501221 1.374189 9 1 0 -0.444637 0.752809 1.809335 10 1 0 0.036345 0.593241 0.120473 11 1 0 1.555069 -0.232912 2.576118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095353 0.000000 3 C 2.203697 1.546052 0.000000 4 C 3.396730 2.572335 1.532826 0.000000 5 H 3.846049 2.835424 2.185666 1.097419 0.000000 6 H 4.269671 3.527188 2.187579 1.096364 1.770915 7 H 3.492087 2.840720 2.180169 1.096925 1.769041 8 H 2.334351 2.176240 1.097617 2.148677 3.074093 9 H 1.772907 1.095034 2.207157 3.215890 3.175135 10 H 1.754734 1.097106 2.191000 2.590078 2.681891 11 H 2.833687 2.180509 1.097212 2.162406 2.544591 6 7 8 9 10 6 H 0.000000 7 H 1.771891 0.000000 8 H 2.495852 2.504097 0.000000 9 H 4.127045 3.685167 2.995105 0.000000 10 H 3.669089 2.519718 2.835495 1.763253 0.000000 11 H 2.495910 3.079184 1.749005 2.357632 3.003205 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4194568 8.2580732 7.3277626 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0211103672 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.004159 0.001603 0.010655 Rot= 1.000000 0.000075 -0.000670 -0.000190 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139919967 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000689826 0.000167338 0.002470011 2 6 0.001106625 0.000153471 -0.002677507 3 6 -0.000302234 -0.001747340 -0.000936093 4 6 0.000146481 0.001478107 0.001133721 5 1 -0.000006078 -0.000063019 0.000022727 6 1 0.000004256 -0.000012919 0.000002955 7 1 -0.000036102 -0.000022813 0.000041080 8 1 -0.000072402 0.000014209 -0.000042930 9 1 -0.000007684 0.000064862 0.000008173 10 1 -0.000097493 0.000031441 -0.000032836 11 1 -0.000045542 -0.000063335 0.000010700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677507 RMS 0.000827044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859346 RMS 0.000447745 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.29D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.3673D+00 5.2968D-01 Trust test= 9.87D-01 RLast= 1.77D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01223 0.04086 0.04398 0.05366 Eigenvalues --- 0.05409 0.05502 0.07822 0.11152 0.12855 Eigenvalues --- 0.13210 0.14437 0.16021 0.16371 0.16819 Eigenvalues --- 0.21639 0.28800 0.31060 0.33563 0.33791 Eigenvalues --- 0.33991 0.34060 0.34255 0.34364 0.34939 Eigenvalues --- 0.351261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.33395390D-07 EMin= 2.88221695D-03 Quartic linear search produced a step of 0.01573. Iteration 1 RMS(Cart)= 0.00110180 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06992 -0.00000 -0.00000 0.00003 0.00002 2.06994 R2 2.92162 -0.00009 -0.00002 -0.00034 -0.00037 2.92125 R3 2.06931 0.00005 -0.00000 0.00015 0.00014 2.06946 R4 2.07323 0.00004 0.00000 0.00015 0.00015 2.07338 R5 2.89662 0.00005 -0.00000 0.00020 0.00020 2.89682 R6 2.07420 -0.00001 0.00000 -0.00003 -0.00002 2.07417 R7 2.07343 -0.00001 0.00000 -0.00010 -0.00010 2.07333 R8 2.07382 -0.00006 0.00000 -0.00017 -0.00017 2.07365 R9 2.07183 0.00001 -0.00000 0.00001 0.00001 2.07184 R10 2.07289 -0.00003 0.00000 -0.00013 -0.00013 2.07276 A1 1.95395 -0.00002 -0.00000 -0.00005 -0.00006 1.95389 A2 1.88627 -0.00065 0.00041 -0.00013 0.00028 1.88655 A3 1.85576 0.00064 -0.00039 -0.00029 -0.00069 1.85507 A4 1.95916 -0.00038 0.00020 -0.00008 0.00012 1.95928 A5 1.93443 0.00051 -0.00024 0.00103 0.00079 1.93522 A6 1.86917 -0.00006 0.00002 -0.00053 -0.00051 1.86865 A7 1.97799 -0.00002 -0.00000 -0.00019 -0.00019 1.97780 A8 1.91365 -0.00008 0.00001 -0.00115 -0.00115 1.91251 A9 1.91989 0.00003 -0.00001 0.00042 0.00041 1.92030 A10 1.89205 0.00071 -0.00038 0.00009 -0.00029 1.89176 A11 1.91106 -0.00062 0.00038 0.00077 0.00116 1.91222 A12 1.84421 -0.00001 0.00000 0.00007 0.00008 1.84428 A13 1.94292 -0.00002 0.00001 -0.00004 -0.00003 1.94289 A14 1.94671 0.00000 -0.00000 0.00007 0.00007 1.94678 A15 1.93579 -0.00006 -0.00000 -0.00066 -0.00066 1.93513 A16 1.87893 0.00001 -0.00001 0.00013 0.00012 1.87905 A17 1.87534 0.00004 -0.00001 0.00035 0.00034 1.87568 A18 1.88106 0.00003 0.00000 0.00020 0.00020 1.88126 D1 2.32478 0.00186 0.00000 0.00000 -0.00000 2.32478 D2 0.20821 0.00102 0.00049 0.00084 0.00133 0.20954 D3 -1.81268 0.00106 0.00049 0.00119 0.00167 -1.81100 D4 -1.83330 0.00072 0.00067 -0.00027 0.00041 -1.83289 D5 2.33331 -0.00012 0.00117 0.00057 0.00174 2.33506 D6 0.31243 -0.00008 0.00116 0.00092 0.00208 0.31451 D7 0.25595 0.00074 0.00067 -0.00029 0.00038 0.25633 D8 -1.86062 -0.00011 0.00116 0.00055 0.00171 -1.85891 D9 2.40168 -0.00007 0.00116 0.00090 0.00205 2.40374 D10 1.03033 -0.00027 0.00009 0.00227 0.00236 1.03269 D11 3.12942 -0.00027 0.00009 0.00245 0.00254 3.13195 D12 -1.05684 -0.00027 0.00009 0.00230 0.00239 -1.05446 D13 -3.12418 0.00012 -0.00019 0.00074 0.00056 -3.12362 D14 -1.02510 0.00012 -0.00019 0.00092 0.00074 -1.02436 D15 1.07183 0.00012 -0.00019 0.00077 0.00059 1.07242 D16 -1.12026 0.00017 -0.00018 0.00128 0.00110 -1.11917 D17 0.97882 0.00017 -0.00018 0.00146 0.00128 0.98010 D18 3.07574 0.00016 -0.00018 0.00131 0.00113 3.07687 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003048 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-4.657537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695721 -0.773576 0.942758 2 6 0 -0.003508 0.064068 1.080669 3 6 0 1.404135 -0.413455 1.505154 4 6 0 2.534990 0.248418 0.709564 5 1 0 2.516324 1.339786 0.822266 6 1 0 3.519299 -0.103358 1.040344 7 1 0 2.441971 0.026275 -0.360527 8 1 0 1.478792 -1.500636 1.374007 9 1 0 -0.444593 0.753477 1.808284 10 1 0 0.035957 0.592067 0.119694 11 1 0 1.554676 -0.233226 2.576888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095365 0.000000 3 C 2.203491 1.545857 0.000000 4 C 3.396520 2.572096 1.532930 0.000000 5 H 3.846823 2.836156 2.185670 1.097330 0.000000 6 H 4.269088 3.527014 2.187723 1.096370 1.770927 7 H 3.490476 2.838810 2.179732 1.096857 1.769135 8 H 2.333045 2.175215 1.097605 2.148542 3.073905 9 H 1.773159 1.095109 2.207128 3.215616 3.175377 10 H 1.754357 1.097184 2.191456 2.590599 2.684196 11 H 2.833134 2.180595 1.097159 2.163306 2.545158 6 7 8 9 10 6 H 0.000000 7 H 1.771971 0.000000 8 H 2.495474 2.503553 0.000000 9 H 4.127510 3.683045 2.994835 0.000000 10 H 3.669453 2.517863 2.834516 1.763042 0.000000 11 H 2.497514 3.079454 1.749002 2.358265 3.004233 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4157018 8.2593636 7.3286686 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0233274691 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000362 -0.000305 0.000085 Rot= 1.000000 0.000068 0.000028 -0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139920441 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000702763 0.000173506 0.002530498 2 6 0.000930298 0.000302440 -0.002684805 3 6 -0.000303666 -0.001878765 -0.001142124 4 6 0.000098057 0.001409582 0.001277778 5 1 -0.000000348 -0.000008790 0.000001552 6 1 0.000001393 -0.000003022 0.000000515 7 1 -0.000001508 -0.000005843 0.000003869 8 1 0.000001126 -0.000009194 0.000002049 9 1 -0.000012177 0.000012034 -0.000001083 10 1 -0.000002974 0.000012374 0.000002142 11 1 -0.000007438 -0.000004323 0.000009609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684805 RMS 0.000846544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906390 RMS 0.000457162 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 38 out of 101 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= -4.74D-07 DEPred=-4.66D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.91D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.01231 0.04133 0.04325 0.05367 Eigenvalues --- 0.05416 0.05489 0.07729 0.11226 0.12454 Eigenvalues --- 0.13211 0.14451 0.15859 0.16495 0.16856 Eigenvalues --- 0.21898 0.28778 0.31156 0.33532 0.33763 Eigenvalues --- 0.33990 0.34014 0.34203 0.34319 0.34921 Eigenvalues --- 0.351641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83710692D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97954 0.02046 Iteration 1 RMS(Cart)= 0.00010015 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06994 -0.00001 -0.00000 -0.00002 -0.00002 2.06992 R2 2.92125 0.00000 0.00001 -0.00002 -0.00001 2.92123 R3 2.06946 0.00001 -0.00000 0.00004 0.00004 2.06949 R4 2.07338 0.00000 -0.00000 0.00002 0.00002 2.07339 R5 2.89682 0.00001 -0.00000 0.00002 0.00001 2.89683 R6 2.07417 0.00001 0.00000 0.00003 0.00003 2.07420 R7 2.07333 0.00001 0.00000 0.00002 0.00003 2.07336 R8 2.07365 -0.00001 0.00000 -0.00003 -0.00003 2.07363 R9 2.07184 0.00000 -0.00000 0.00001 0.00001 2.07184 R10 2.07276 -0.00000 0.00000 -0.00001 -0.00001 2.07275 A1 1.95389 -0.00001 0.00000 0.00003 0.00003 1.95392 A2 1.88655 -0.00068 -0.00001 -0.00003 -0.00004 1.88651 A3 1.85507 0.00071 0.00001 0.00002 0.00003 1.85511 A4 1.95928 -0.00036 -0.00000 0.00006 0.00006 1.95933 A5 1.93522 0.00038 -0.00002 0.00006 0.00004 1.93526 A6 1.86865 -0.00001 0.00001 -0.00014 -0.00013 1.86853 A7 1.97780 0.00002 0.00000 0.00012 0.00013 1.97793 A8 1.91251 -0.00002 0.00002 -0.00005 -0.00003 1.91248 A9 1.92030 0.00001 -0.00001 -0.00007 -0.00007 1.92023 A10 1.89176 0.00069 0.00001 -0.00004 -0.00003 1.89172 A11 1.91222 -0.00069 -0.00002 0.00008 0.00006 1.91228 A12 1.84428 -0.00000 -0.00000 -0.00007 -0.00007 1.84422 A13 1.94289 0.00000 0.00000 0.00002 0.00002 1.94292 A14 1.94678 -0.00000 -0.00000 -0.00004 -0.00004 1.94674 A15 1.93513 -0.00001 0.00001 -0.00007 -0.00005 1.93508 A16 1.87905 0.00000 -0.00000 0.00003 0.00003 1.87908 A17 1.87568 0.00001 -0.00001 0.00006 0.00005 1.87574 A18 1.88126 0.00000 -0.00000 -0.00000 -0.00001 1.88125 D1 2.32478 0.00191 0.00000 0.00000 0.00000 2.32478 D2 0.20954 0.00103 -0.00003 0.00000 -0.00002 0.20952 D3 -1.81100 0.00104 -0.00003 0.00015 0.00012 -1.81089 D4 -1.83289 0.00076 -0.00001 0.00002 0.00001 -1.83288 D5 2.33506 -0.00012 -0.00004 0.00002 -0.00001 2.33504 D6 0.31451 -0.00011 -0.00004 0.00017 0.00013 0.31464 D7 0.25633 0.00077 -0.00001 -0.00008 -0.00009 0.25624 D8 -1.85891 -0.00011 -0.00004 -0.00008 -0.00011 -1.85902 D9 2.40374 -0.00010 -0.00004 0.00007 0.00003 2.40376 D10 1.03269 -0.00032 -0.00005 -0.00005 -0.00010 1.03259 D11 3.13195 -0.00032 -0.00005 -0.00002 -0.00007 3.13188 D12 -1.05446 -0.00032 -0.00005 -0.00010 -0.00015 -1.05460 D13 -3.12362 0.00016 -0.00001 -0.00006 -0.00007 -3.12369 D14 -1.02436 0.00016 -0.00002 -0.00003 -0.00005 -1.02441 D15 1.07242 0.00015 -0.00001 -0.00011 -0.00012 1.07230 D16 -1.11917 0.00016 -0.00002 -0.00011 -0.00014 -1.11930 D17 0.98010 0.00016 -0.00003 -0.00009 -0.00011 0.97998 D18 3.07687 0.00016 -0.00002 -0.00016 -0.00019 3.07669 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-6.477707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5459 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9497 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.0915 -DE/DX = -0.0007 ! ! A3 A(1,2,10) 106.2878 -DE/DX = 0.0007 ! ! A4 A(3,2,9) 112.2584 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 110.8797 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.066 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3196 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5785 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.0251 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3898 -DE/DX = 0.0007 ! ! A11 A(4,3,11) 109.5619 -DE/DX = -0.0007 ! ! A12 A(8,3,11) 105.6697 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3196 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5422 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8749 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6618 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4686 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7881 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 133.2001 -DE/DX = 0.0019 ! ! D2 D(1,2,3,8) 12.0059 -DE/DX = 0.001 ! ! D3 D(1,2,3,11) -103.7628 -DE/DX = 0.001 ! ! D4 D(9,2,3,4) -105.0168 -DE/DX = 0.0008 ! ! D5 D(9,2,3,8) 133.7889 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 18.0203 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 14.6868 -DE/DX = 0.0008 ! ! D8 D(10,2,3,8) -106.5075 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 137.7239 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.1688 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.4477 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.4159 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -178.9704 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -58.6914 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 61.445 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.1234 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.1555 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.2919 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645455 RMS(Int)= 0.00730567 Iteration 2 RMS(Cart)= 0.00005640 RMS(Int)= 0.00730548 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00730548 Iteration 1 RMS(Cart)= 0.00401181 RMS(Int)= 0.00454342 Iteration 2 RMS(Cart)= 0.00249424 RMS(Int)= 0.00504940 Iteration 3 RMS(Cart)= 0.00155092 RMS(Int)= 0.00578023 Iteration 4 RMS(Cart)= 0.00096445 RMS(Int)= 0.00634249 Iteration 5 RMS(Cart)= 0.00059977 RMS(Int)= 0.00672300 Iteration 6 RMS(Cart)= 0.00037300 RMS(Int)= 0.00696951 Iteration 7 RMS(Cart)= 0.00023197 RMS(Int)= 0.00712621 Iteration 8 RMS(Cart)= 0.00014427 RMS(Int)= 0.00722489 Iteration 9 RMS(Cart)= 0.00008972 RMS(Int)= 0.00728671 Iteration 10 RMS(Cart)= 0.00005580 RMS(Int)= 0.00732532 Iteration 11 RMS(Cart)= 0.00003470 RMS(Int)= 0.00734941 Iteration 12 RMS(Cart)= 0.00002158 RMS(Int)= 0.00736441 Iteration 13 RMS(Cart)= 0.00001342 RMS(Int)= 0.00737375 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00737956 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00738318 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00738543 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00738683 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00738770 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00738824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710749 -0.769428 0.976817 2 6 0 -0.002597 0.061184 1.069649 3 6 0 1.403183 -0.422761 1.493010 4 6 0 2.537562 0.251680 0.713109 5 1 0 2.511745 1.341991 0.834218 6 1 0 3.520744 -0.097279 1.050181 7 1 0 2.455597 0.037442 -0.359499 8 1 0 1.468137 -1.511852 1.372796 9 1 0 -0.425678 0.757615 1.801312 10 1 0 0.023826 0.584053 0.105409 11 1 0 1.560552 -0.232804 2.562100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095451 0.000000 3 C 2.203484 1.545851 0.000000 4 C 3.415220 2.572123 1.532949 0.000000 5 H 3.855243 2.831574 2.185697 1.097321 0.000000 6 H 4.285172 3.526957 2.187716 1.096375 1.770937 7 H 3.530230 2.843545 2.179713 1.096860 1.769169 8 H 2.335710 2.174719 1.097629 2.165387 3.086034 9 H 1.758669 1.095145 2.198425 3.197021 3.147256 10 H 1.769425 1.097201 2.200395 2.607420 2.700995 11 H 2.821328 2.181117 1.097179 2.146635 2.523951 6 7 8 9 10 6 H 0.000000 7 H 1.771972 0.000000 8 H 2.513621 2.525120 0.000000 9 H 4.107224 3.672805 2.986745 0.000000 10 H 3.685817 2.535436 2.843436 1.763027 0.000000 11 H 2.479238 3.067552 1.748985 2.346239 3.010667 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4525395 8.2558958 7.3218145 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0128130865 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005176 0.001516 -0.012182 Rot= 0.999998 -0.001488 0.001046 -0.000268 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140047168 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000103820 -0.000016190 -0.000016095 2 6 -0.000195909 0.000674027 0.001676732 3 6 0.000052093 0.000453954 0.000113123 4 6 -0.000089982 -0.000601749 -0.000582415 5 1 -0.000295291 -0.000176911 0.000212756 6 1 -0.000015539 0.000005182 -0.000014252 7 1 0.000295759 0.000187334 -0.000216984 8 1 0.001479058 0.000499535 -0.001224606 9 1 0.000254054 0.001440656 -0.000398449 10 1 -0.000035549 -0.001529435 -0.000215397 11 1 -0.001552514 -0.000936404 0.000665586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676732 RMS 0.000716322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224496 RMS 0.000542752 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.01230 0.04122 0.04356 0.05364 Eigenvalues --- 0.05414 0.05483 0.07729 0.11220 0.12457 Eigenvalues --- 0.13217 0.14458 0.15862 0.16500 0.16847 Eigenvalues --- 0.21897 0.28782 0.31137 0.33533 0.33766 Eigenvalues --- 0.33991 0.34014 0.34204 0.34319 0.34926 Eigenvalues --- 0.351621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.34995226D-04 EMin= 2.91023030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02033278 RMS(Int)= 0.00041618 Iteration 2 RMS(Cart)= 0.00038176 RMS(Int)= 0.00009327 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009327 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07010 -0.00005 0.00000 -0.00026 -0.00026 2.06984 R2 2.92123 -0.00022 0.00000 -0.00202 -0.00202 2.91921 R3 2.06952 0.00055 0.00000 0.00026 0.00026 2.06978 R4 2.07341 -0.00054 0.00000 0.00039 0.00039 2.07380 R5 2.89685 -0.00003 0.00000 -0.00011 -0.00011 2.89674 R6 2.07422 -0.00027 0.00000 0.00043 0.00043 2.07465 R7 2.07337 0.00026 0.00000 0.00030 0.00030 2.07367 R8 2.07364 -0.00015 0.00000 -0.00012 -0.00012 2.07352 R9 2.07185 -0.00002 0.00000 0.00002 0.00002 2.07187 R10 2.07277 0.00015 0.00000 -0.00012 -0.00012 2.07265 A1 1.95380 -0.00011 0.00000 -0.00011 -0.00037 1.95343 A2 1.86404 0.00034 0.00000 0.02534 0.02510 1.88914 A3 1.87804 -0.00023 0.00000 -0.02406 -0.02429 1.85374 A4 1.94704 0.00049 0.00000 0.01324 0.01315 1.96019 A5 1.94762 -0.00052 0.00000 -0.01371 -0.01380 1.93382 A6 1.86857 0.00004 0.00000 -0.00034 -0.00027 1.86829 A7 1.97782 -0.00015 0.00000 0.00077 0.00062 1.97844 A8 1.91181 0.00109 0.00000 -0.00029 -0.00044 1.91138 A9 1.92100 -0.00103 0.00000 -0.00130 -0.00147 1.91954 A10 1.91456 -0.00115 0.00000 -0.02412 -0.02409 1.89047 A11 1.88959 0.00122 0.00000 0.02514 0.02516 1.91476 A12 1.84421 0.00001 0.00000 -0.00016 0.00001 1.84422 A13 1.94292 -0.00067 0.00000 0.00095 0.00095 1.94386 A14 1.94674 0.00001 0.00000 -0.00033 -0.00033 1.94641 A15 1.93508 0.00067 0.00000 -0.00102 -0.00102 1.93406 A16 1.87907 0.00022 0.00000 -0.00003 -0.00003 1.87905 A17 1.87574 -0.00000 0.00000 0.00037 0.00037 1.87611 A18 1.88125 -0.00022 0.00000 0.00009 0.00009 1.88134 D1 2.38761 -0.00038 0.00000 0.00000 0.00001 2.38761 D2 0.24348 0.00040 0.00000 0.03091 0.03092 0.27441 D3 -1.77697 0.00034 0.00000 0.03201 0.03199 -1.74497 D4 -1.80781 0.00032 0.00000 0.04138 0.04146 -1.76635 D5 2.33125 0.00110 0.00000 0.07229 0.07237 2.40363 D6 0.31080 0.00105 0.00000 0.07338 0.07344 0.38425 D7 0.28151 0.00035 0.00000 0.04063 0.04055 0.32206 D8 -1.86261 0.00113 0.00000 0.07154 0.07147 -1.79114 D9 2.40013 0.00108 0.00000 0.07264 0.07254 2.47266 D10 1.02212 -0.00027 0.00000 0.00730 0.00730 1.02942 D11 3.12140 -0.00044 0.00000 0.00769 0.00769 3.12909 D12 -1.06508 -0.00026 0.00000 0.00689 0.00690 -1.05818 D13 -3.11846 0.00019 0.00000 -0.01046 -0.01036 -3.12882 D14 -1.01918 0.00001 0.00000 -0.01007 -0.00997 -1.02915 D15 1.07752 0.00019 0.00000 -0.01086 -0.01077 1.06676 D16 -1.11404 0.00027 0.00000 -0.00966 -0.00976 -1.12380 D17 0.98524 0.00009 0.00000 -0.00927 -0.00937 0.97587 D18 3.08194 0.00027 0.00000 -0.01007 -0.01017 3.07178 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.070499 0.001800 NO RMS Displacement 0.020345 0.001200 NO Predicted change in Energy=-2.239464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710405 -0.768706 0.990463 2 6 0 -0.003170 0.062812 1.080500 3 6 0 1.403512 -0.419207 1.499132 4 6 0 2.535231 0.255529 0.715743 5 1 0 2.514421 1.345326 0.841782 6 1 0 3.519163 -0.098686 1.045088 7 1 0 2.445421 0.045947 -0.357092 8 1 0 1.479144 -1.504122 1.349040 9 1 0 -0.419212 0.792091 1.783853 10 1 0 0.027683 0.546747 0.096045 11 1 0 1.550532 -0.257889 2.574546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095312 0.000000 3 C 2.202166 1.544781 0.000000 4 C 3.414481 2.571705 1.532891 0.000000 5 H 3.858852 2.835506 2.186277 1.097259 0.000000 6 H 4.282657 3.526211 2.187435 1.096384 1.770878 7 H 3.526868 2.839464 2.178879 1.096798 1.769306 8 H 2.337421 2.173626 1.097856 2.147732 3.073835 9 H 1.774921 1.095283 2.206951 3.187082 3.130459 10 H 1.753618 1.097405 2.189663 2.599352 2.716196 11 H 2.807506 2.179223 1.097339 2.165266 2.549873 6 7 8 9 10 6 H 0.000000 7 H 1.771990 0.000000 8 H 2.495859 2.499458 0.000000 9 H 4.104882 3.653286 3.010883 0.000000 10 H 3.675282 2.510297 2.807632 1.763124 0.000000 11 H 2.498018 3.080202 1.749303 2.368026 3.018191 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4319572 8.2618535 7.3324301 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0353016967 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003541 0.001841 0.010269 Rot= 1.000000 0.000125 -0.000637 -0.000189 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140268340 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000788076 0.000280728 0.002916047 2 6 0.001048835 0.000323638 -0.003161326 3 6 -0.000410703 -0.002169522 -0.001138001 4 6 0.000032174 0.001507217 0.001523935 5 1 0.000003273 0.000056756 -0.000004318 6 1 -0.000014120 0.000022658 -0.000004083 7 1 0.000011567 0.000044376 -0.000023248 8 1 -0.000043168 0.000064530 -0.000044603 9 1 0.000100730 -0.000040806 0.000004822 10 1 0.000017493 -0.000079570 -0.000018698 11 1 0.000041996 -0.000010007 -0.000050527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161326 RMS 0.000972431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227631 RMS 0.000536358 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-04 DEPred=-2.24D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.3673D+00 5.1893D-01 Trust test= 9.88D-01 RLast= 1.73D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01241 0.04140 0.04309 0.05365 Eigenvalues --- 0.05418 0.05494 0.07732 0.11293 0.12453 Eigenvalues --- 0.13210 0.14446 0.15838 0.16551 0.16854 Eigenvalues --- 0.21898 0.28777 0.31144 0.33531 0.33750 Eigenvalues --- 0.33990 0.34025 0.34230 0.34320 0.34920 Eigenvalues --- 0.351661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.77059853D-07 EMin= 2.91389921D-03 Quartic linear search produced a step of 0.01513. Iteration 1 RMS(Cart)= 0.00095173 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06984 0.00006 -0.00000 0.00015 0.00014 2.06998 R2 2.91921 -0.00012 -0.00003 -0.00026 -0.00029 2.91892 R3 2.06978 -0.00006 0.00000 -0.00021 -0.00021 2.06958 R4 2.07380 -0.00002 0.00001 -0.00004 -0.00004 2.07376 R5 2.89674 -0.00002 -0.00000 0.00000 0.00000 2.89674 R6 2.07465 -0.00006 0.00001 -0.00016 -0.00016 2.07449 R7 2.07367 -0.00005 0.00000 -0.00018 -0.00018 2.07349 R8 2.07352 0.00006 -0.00000 0.00018 0.00018 2.07370 R9 2.07187 -0.00002 0.00000 -0.00006 -0.00006 2.07181 R10 2.07265 0.00001 -0.00000 0.00004 0.00004 2.07268 A1 1.95343 0.00000 -0.00001 -0.00003 -0.00004 1.95339 A2 1.88914 -0.00072 0.00038 0.00044 0.00082 1.88996 A3 1.85374 0.00082 -0.00037 -0.00024 -0.00061 1.85313 A4 1.96019 -0.00054 0.00020 -0.00046 -0.00026 1.95993 A5 1.93382 0.00041 -0.00021 -0.00026 -0.00047 1.93335 A6 1.86829 0.00009 -0.00000 0.00059 0.00059 1.86888 A7 1.97844 -0.00014 0.00001 -0.00082 -0.00081 1.97763 A8 1.91138 -0.00003 -0.00001 -0.00041 -0.00042 1.91096 A9 1.91954 0.00013 -0.00002 0.00085 0.00082 1.92036 A10 1.89047 0.00088 -0.00036 0.00028 -0.00009 1.89038 A11 1.91476 -0.00080 0.00038 -0.00021 0.00017 1.91492 A12 1.84422 -0.00001 0.00000 0.00039 0.00039 1.84461 A13 1.94386 -0.00000 0.00001 -0.00013 -0.00011 1.94375 A14 1.94641 0.00001 -0.00001 0.00029 0.00029 1.94670 A15 1.93406 0.00005 -0.00002 0.00028 0.00026 1.93432 A16 1.87905 -0.00001 -0.00000 -0.00020 -0.00020 1.87885 A17 1.87611 -0.00004 0.00001 -0.00035 -0.00034 1.87577 A18 1.88134 -0.00001 0.00000 0.00007 0.00007 1.88141 D1 2.38761 0.00223 0.00000 0.00000 -0.00000 2.38761 D2 0.27441 0.00122 0.00047 0.00049 0.00096 0.27537 D3 -1.74497 0.00118 0.00048 -0.00022 0.00026 -1.74471 D4 -1.76635 0.00090 0.00063 0.00022 0.00085 -1.76550 D5 2.40363 -0.00011 0.00109 0.00071 0.00181 2.40544 D6 0.38425 -0.00015 0.00111 -0.00000 0.00111 0.38536 D7 0.32206 0.00093 0.00061 0.00049 0.00110 0.32317 D8 -1.79114 -0.00008 0.00108 0.00098 0.00206 -1.78908 D9 2.47266 -0.00012 0.00110 0.00027 0.00136 2.47403 D10 1.02942 -0.00034 0.00011 0.00105 0.00116 1.03058 D11 3.12909 -0.00035 0.00012 0.00091 0.00103 3.13012 D12 -1.05818 -0.00033 0.00010 0.00138 0.00149 -1.05670 D13 -3.12882 0.00015 -0.00016 0.00018 0.00003 -3.12880 D14 -1.02915 0.00014 -0.00015 0.00005 -0.00010 -1.02926 D15 1.06676 0.00017 -0.00016 0.00052 0.00036 1.06711 D16 -1.12380 0.00019 -0.00015 0.00068 0.00054 -1.12327 D17 0.97587 0.00018 -0.00014 0.00055 0.00040 0.97627 D18 3.07178 0.00021 -0.00015 0.00102 0.00087 3.07264 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-3.818832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710257 -0.768677 0.990488 2 6 0 -0.002855 0.062802 1.080494 3 6 0 1.403424 -0.419324 1.499778 4 6 0 2.534745 0.255550 0.715934 5 1 0 2.514198 1.345370 0.842660 6 1 0 3.518943 -0.098790 1.044245 7 1 0 2.444150 0.046999 -0.357056 8 1 0 1.478763 -1.504083 1.349026 9 1 0 -0.418368 0.792968 1.783070 10 1 0 0.028779 0.545290 0.095375 11 1 0 1.550799 -0.258266 2.575086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095389 0.000000 3 C 2.202061 1.544625 0.000000 4 C 3.413863 2.570889 1.532891 0.000000 5 H 3.858518 2.834979 2.186268 1.097355 0.000000 6 H 4.282263 3.525690 2.187619 1.096354 1.770804 7 H 3.525831 2.838069 2.179083 1.096818 1.769179 8 H 2.336917 2.173116 1.097773 2.147606 3.073746 9 H 1.775422 1.095174 2.206543 3.185667 3.128811 10 H 1.753258 1.097385 2.189173 2.597866 2.715855 11 H 2.807819 2.179618 1.097245 2.165319 2.549723 6 7 8 9 10 6 H 0.000000 7 H 1.772028 0.000000 8 H 2.496012 2.499709 0.000000 9 H 4.104085 3.651112 3.010639 0.000000 10 H 3.673750 2.507390 2.806069 1.763405 0.000000 11 H 2.498499 3.080377 1.749421 2.368544 3.018479 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4175907 8.2665935 7.3355130 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0425604678 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000050 -0.000200 0.000245 Rot= 1.000000 0.000029 0.000011 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140268748 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000793140 0.000338006 0.003001688 2 6 0.001032867 0.000221685 -0.003200432 3 6 -0.000351276 -0.002184294 -0.001351597 4 6 0.000091221 0.001622146 0.001550274 5 1 0.000000057 0.000007077 -0.000001022 6 1 0.000001853 0.000001686 0.000004145 7 1 0.000001241 0.000005903 0.000001633 8 1 -0.000003984 0.000003749 -0.000004244 9 1 0.000009724 -0.000008330 0.000003194 10 1 0.000000408 -0.000009889 0.000000769 11 1 0.000011030 0.000002260 -0.000004409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200432 RMS 0.000998137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002271707 RMS 0.000544810 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 39 out of 101 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= -4.08D-07 DEPred=-3.82D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.85D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01256 0.04146 0.04259 0.05328 Eigenvalues --- 0.05399 0.05489 0.07689 0.11181 0.12422 Eigenvalues --- 0.13194 0.14534 0.15408 0.16332 0.16856 Eigenvalues --- 0.21862 0.28846 0.31089 0.33499 0.33632 Eigenvalues --- 0.33941 0.33992 0.34133 0.34365 0.34909 Eigenvalues --- 0.351401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05636661D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98915 0.01085 Iteration 1 RMS(Cart)= 0.00009666 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06998 0.00001 -0.00000 0.00003 0.00003 2.07001 R2 2.91892 -0.00001 0.00000 -0.00003 -0.00002 2.91889 R3 2.06958 -0.00001 0.00000 -0.00003 -0.00002 2.06956 R4 2.07376 -0.00001 0.00000 -0.00001 -0.00001 2.07374 R5 2.89674 -0.00000 -0.00000 -0.00001 -0.00001 2.89674 R6 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07448 R7 2.07349 -0.00000 0.00000 -0.00001 -0.00001 2.07348 R8 2.07370 0.00001 -0.00000 0.00003 0.00003 2.07373 R9 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R10 2.07268 -0.00000 -0.00000 -0.00001 -0.00001 2.07268 A1 1.95339 0.00000 0.00000 0.00011 0.00011 1.95350 A2 1.88996 -0.00079 -0.00001 0.00002 0.00002 1.88998 A3 1.85313 0.00084 0.00001 -0.00009 -0.00008 1.85305 A4 1.95993 -0.00046 0.00000 -0.00009 -0.00009 1.95984 A5 1.93335 0.00044 0.00001 -0.00004 -0.00003 1.93332 A6 1.86888 0.00002 -0.00001 0.00009 0.00008 1.86896 A7 1.97763 0.00000 0.00001 -0.00003 -0.00003 1.97761 A8 1.91096 -0.00002 0.00000 -0.00003 -0.00002 1.91093 A9 1.92036 0.00004 -0.00001 0.00010 0.00009 1.92045 A10 1.89038 0.00083 0.00000 0.00001 0.00001 1.89039 A11 1.91492 -0.00083 -0.00000 -0.00008 -0.00009 1.91484 A12 1.84461 -0.00000 -0.00000 0.00005 0.00004 1.84465 A13 1.94375 0.00000 0.00000 -0.00002 -0.00002 1.94373 A14 1.94670 -0.00000 -0.00000 0.00000 -0.00000 1.94670 A15 1.93432 0.00001 -0.00000 0.00007 0.00006 1.93438 A16 1.87885 -0.00000 0.00000 -0.00003 -0.00003 1.87882 A17 1.87577 -0.00000 0.00000 -0.00005 -0.00005 1.87572 A18 1.88141 0.00000 -0.00000 0.00003 0.00003 1.88145 D1 2.38761 0.00227 0.00000 0.00000 0.00000 2.38761 D2 0.27537 0.00123 -0.00001 0.00004 0.00003 0.27539 D3 -1.74471 0.00122 -0.00000 -0.00006 -0.00006 -1.74478 D4 -1.76550 0.00090 -0.00001 0.00005 0.00004 -1.76547 D5 2.40544 -0.00014 -0.00002 0.00008 0.00006 2.40550 D6 0.38536 -0.00015 -0.00001 -0.00002 -0.00003 0.38533 D7 0.32317 0.00092 -0.00001 0.00007 0.00006 0.32322 D8 -1.78908 -0.00012 -0.00002 0.00010 0.00008 -1.78900 D9 2.47403 -0.00013 -0.00001 0.00001 -0.00001 2.47402 D10 1.03058 -0.00038 -0.00001 -0.00014 -0.00015 1.03043 D11 3.13012 -0.00038 -0.00001 -0.00019 -0.00020 3.12992 D12 -1.05670 -0.00037 -0.00002 -0.00010 -0.00012 -1.05681 D13 -3.12880 0.00018 -0.00000 -0.00019 -0.00019 -3.12898 D14 -1.02926 0.00018 0.00000 -0.00024 -0.00024 -1.02950 D15 1.06711 0.00018 -0.00000 -0.00015 -0.00016 1.06695 D16 -1.12327 0.00019 -0.00001 -0.00017 -0.00018 -1.12345 D17 0.97627 0.00019 -0.00000 -0.00023 -0.00023 0.97604 D18 3.07264 0.00019 -0.00001 -0.00014 -0.00015 3.07249 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.728730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0952 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9213 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.287 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.1765 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 112.2956 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.773 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.0792 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3099 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4897 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.0286 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3108 -DE/DX = 0.0008 ! ! A11 A(4,3,11) 109.7171 -DE/DX = -0.0008 ! ! A12 A(8,3,11) 105.6884 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3687 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5376 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8283 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6502 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4735 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 136.8001 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) 15.7773 -DE/DX = 0.0012 ! ! D3 D(1,2,3,11) -99.9648 -DE/DX = 0.0012 ! ! D4 D(9,2,3,4) -101.1557 -DE/DX = 0.0009 ! ! D5 D(9,2,3,8) 137.8215 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 22.0794 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 18.5162 -DE/DX = 0.0009 ! ! D8 D(10,2,3,8) -102.5066 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 141.7513 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.048 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.3427 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.5442 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.2668 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -58.972 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 61.1411 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.3584 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.9363 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.0494 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646187 RMS(Int)= 0.00730626 Iteration 2 RMS(Cart)= 0.00005673 RMS(Int)= 0.00730608 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730608 Iteration 1 RMS(Cart)= 0.00401704 RMS(Int)= 0.00454448 Iteration 2 RMS(Cart)= 0.00249792 RMS(Int)= 0.00505053 Iteration 3 RMS(Cart)= 0.00155348 RMS(Int)= 0.00578160 Iteration 4 RMS(Cart)= 0.00096620 RMS(Int)= 0.00634416 Iteration 5 RMS(Cart)= 0.00060096 RMS(Int)= 0.00672494 Iteration 6 RMS(Cart)= 0.00037380 RMS(Int)= 0.00697166 Iteration 7 RMS(Cart)= 0.00023251 RMS(Int)= 0.00712853 Iteration 8 RMS(Cart)= 0.00014463 RMS(Int)= 0.00722733 Iteration 9 RMS(Cart)= 0.00008996 RMS(Int)= 0.00728924 Iteration 10 RMS(Cart)= 0.00005596 RMS(Int)= 0.00732791 Iteration 11 RMS(Cart)= 0.00003481 RMS(Int)= 0.00735204 Iteration 12 RMS(Cart)= 0.00002165 RMS(Int)= 0.00736707 Iteration 13 RMS(Cart)= 0.00001347 RMS(Int)= 0.00737643 Iteration 14 RMS(Cart)= 0.00000838 RMS(Int)= 0.00738225 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00738588 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00738813 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00738954 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00739041 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00739095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724278 -0.762905 1.024557 2 6 0 -0.001991 0.059536 1.069407 3 6 0 1.402490 -0.428709 1.487591 4 6 0 2.537067 0.258753 0.719535 5 1 0 2.509012 1.347428 0.854550 6 1 0 3.520241 -0.092460 1.054235 7 1 0 2.457630 0.058149 -0.355855 8 1 0 1.468336 -1.515554 1.347783 9 1 0 -0.399182 0.796467 1.775513 10 1 0 0.016170 0.536803 0.081407 11 1 0 1.556827 -0.257668 2.560379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095500 0.000000 3 C 2.202096 1.544613 0.000000 4 C 3.431209 2.570781 1.532899 0.000000 5 H 3.864786 2.830188 2.186274 1.097374 0.000000 6 H 4.297245 3.525543 2.187631 1.096359 1.770801 7 H 3.564296 2.842730 2.179138 1.096821 1.769169 8 H 2.340622 2.172617 1.097776 2.164497 3.085928 9 H 1.761041 1.095178 2.197721 3.166352 3.099891 10 H 1.768343 1.097387 2.198056 2.615233 2.732970 11 H 2.795971 2.180260 1.097246 2.148550 2.528407 6 7 8 9 10 6 H 0.000000 7 H 1.772054 0.000000 8 H 2.514295 2.521433 0.000000 9 H 4.083174 3.639948 3.002668 0.000000 10 H 3.690647 2.526071 2.815077 1.763502 0.000000 11 H 2.480072 3.068486 1.749427 2.356520 3.024915 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4502860 8.2642155 7.3293509 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0333522405 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005089 0.001172 -0.012221 Rot= 0.999998 -0.001487 0.001050 -0.000299 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140455133 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004134 0.000046041 0.000454409 2 6 0.000015394 0.000755877 0.001174399 3 6 -0.000029042 0.000073149 -0.000095198 4 6 -0.000099571 -0.000342032 -0.000348989 5 1 -0.000299077 -0.000180836 0.000211674 6 1 -0.000018687 0.000000063 -0.000016853 7 1 0.000298104 0.000192257 -0.000217818 8 1 0.001489958 0.000513477 -0.001205499 9 1 0.000273485 0.001403328 -0.000457252 10 1 -0.000060124 -0.001529193 -0.000140293 11 1 -0.001566306 -0.000932129 0.000641420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566306 RMS 0.000675314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117524 RMS 0.000536939 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01255 0.04134 0.04289 0.05329 Eigenvalues --- 0.05399 0.05480 0.07688 0.11177 0.12431 Eigenvalues --- 0.13200 0.14542 0.15413 0.16332 0.16844 Eigenvalues --- 0.21849 0.28851 0.31071 0.33499 0.33633 Eigenvalues --- 0.33943 0.33992 0.34134 0.34365 0.34913 Eigenvalues --- 0.351391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.17976639D-04 EMin= 2.93701142D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01970978 RMS(Int)= 0.00039249 Iteration 2 RMS(Cart)= 0.00035948 RMS(Int)= 0.00008611 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008611 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 -0.00005 0.00000 0.00005 0.00005 2.07024 R2 2.91890 -0.00027 0.00000 -0.00231 -0.00231 2.91658 R3 2.06959 0.00055 0.00000 0.00001 0.00001 2.06960 R4 2.07376 -0.00054 0.00000 0.00015 0.00015 2.07391 R5 2.89676 -0.00005 0.00000 -0.00027 -0.00027 2.89649 R6 2.07450 -0.00027 0.00000 0.00026 0.00026 2.07476 R7 2.07349 0.00026 0.00000 0.00019 0.00019 2.07369 R8 2.07374 -0.00015 0.00000 0.00014 0.00014 2.07388 R9 2.07182 -0.00002 0.00000 0.00007 0.00007 2.07189 R10 2.07269 0.00016 0.00000 -0.00016 -0.00016 2.07253 A1 1.95334 -0.00012 0.00000 0.00054 0.00030 1.95364 A2 1.86758 0.00022 0.00000 0.02462 0.02440 1.89198 A3 1.87608 -0.00009 0.00000 -0.02406 -0.02428 1.85179 A4 1.94756 0.00041 0.00000 0.01185 0.01176 1.95932 A5 1.94569 -0.00045 0.00000 -0.01366 -0.01374 1.93195 A6 1.86903 0.00005 0.00000 0.00094 0.00100 1.87003 A7 1.97751 -0.00019 0.00000 0.00008 -0.00005 1.97746 A8 1.91029 0.00111 0.00000 -0.00017 -0.00032 1.90997 A9 1.92125 -0.00103 0.00000 -0.00077 -0.00092 1.92034 A10 1.91325 -0.00101 0.00000 -0.02328 -0.02326 1.88999 A11 1.89216 0.00112 0.00000 0.02361 0.02364 1.91580 A12 1.84462 0.00001 0.00000 0.00058 0.00074 1.84535 A13 1.94373 -0.00067 0.00000 0.00052 0.00052 1.94425 A14 1.94670 0.00001 0.00000 -0.00026 -0.00026 1.94644 A15 1.93438 0.00068 0.00000 -0.00017 -0.00017 1.93421 A16 1.87882 0.00022 0.00000 -0.00029 -0.00029 1.87852 A17 1.87572 -0.00000 0.00000 -0.00016 -0.00016 1.87557 A18 1.88144 -0.00023 0.00000 0.00036 0.00036 1.88180 D1 2.45044 -0.00003 0.00000 0.00000 0.00001 2.45044 D2 0.30935 0.00060 0.00000 0.03014 0.03016 0.33951 D3 -1.71085 0.00053 0.00000 0.02998 0.02997 -1.68089 D4 -1.74042 0.00045 0.00000 0.04004 0.04012 -1.70030 D5 2.40168 0.00108 0.00000 0.07019 0.07027 2.47195 D6 0.38148 0.00101 0.00000 0.07002 0.07008 0.45156 D7 0.34853 0.00048 0.00000 0.03999 0.03992 0.38845 D8 -1.79256 0.00111 0.00000 0.07013 0.07007 -1.72248 D9 2.47042 0.00105 0.00000 0.06997 0.06988 2.54030 D10 1.01996 -0.00033 0.00000 0.00667 0.00667 1.02664 D11 3.11944 -0.00050 0.00000 0.00648 0.00648 3.12593 D12 -1.06729 -0.00033 0.00000 0.00664 0.00664 -1.06065 D13 -3.12378 0.00022 0.00000 -0.01069 -0.01060 -3.13438 D14 -1.02430 0.00004 0.00000 -0.01088 -0.01079 -1.03509 D15 1.07215 0.00022 0.00000 -0.01072 -0.01063 1.06152 D16 -1.11816 0.00030 0.00000 -0.00946 -0.00955 -1.12771 D17 0.98132 0.00013 0.00000 -0.00965 -0.00974 0.97158 D18 3.07777 0.00031 0.00000 -0.00949 -0.00958 3.06819 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.070377 0.001800 NO RMS Displacement 0.019722 0.001200 NO Predicted change in Energy=-2.148484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724513 -0.760928 1.037310 2 6 0 -0.002182 0.061631 1.079883 3 6 0 1.402621 -0.425538 1.493705 4 6 0 2.534478 0.262162 0.722137 5 1 0 2.510869 1.350399 0.862059 6 1 0 3.518523 -0.093499 1.049624 7 1 0 2.447888 0.066706 -0.353561 8 1 0 1.478418 -1.507725 1.324767 9 1 0 -0.391504 0.828921 1.757471 10 1 0 0.020000 0.499561 0.073823 11 1 0 1.547723 -0.281851 2.571884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095526 0.000000 3 C 2.201245 1.543390 0.000000 4 C 3.430316 2.569599 1.532758 0.000000 5 H 3.867313 2.832630 2.186582 1.097449 0.000000 6 H 4.295225 3.524250 2.187350 1.096397 1.770702 7 H 3.561408 2.838597 2.178825 1.096735 1.769059 8 H 2.343767 2.171410 1.097913 2.147306 3.073910 9 H 1.776835 1.095185 2.205022 3.155075 3.081797 10 H 1.752551 1.097466 2.187124 2.607541 2.747667 11 H 2.783431 2.178589 1.097347 2.165917 2.552526 6 7 8 9 10 6 H 0.000000 7 H 1.772245 0.000000 8 H 2.497552 2.497096 0.000000 9 H 4.079242 3.619334 3.023864 0.000000 10 H 3.680159 2.502931 2.778676 1.764224 0.000000 11 H 2.497359 3.080587 1.750106 2.378588 3.030652 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4244257 8.2738231 7.3423848 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0625822949 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003482 0.002095 0.010019 Rot= 1.000000 0.000116 -0.000617 -0.000118 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140670003 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000713153 0.000492174 0.003339237 2 6 0.001069518 -0.000040251 -0.003459480 3 6 -0.000393347 -0.002315805 -0.001479764 4 6 0.000126248 0.001829399 0.001724168 5 1 0.000001482 -0.000020274 0.000010308 6 1 -0.000029359 0.000003535 -0.000038045 7 1 0.000003474 -0.000014629 -0.000033525 8 1 -0.000010007 0.000012581 -0.000016121 9 1 0.000000381 0.000077020 -0.000033626 10 1 0.000014269 0.000035237 -0.000023392 11 1 -0.000069505 -0.000058987 0.000010241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459480 RMS 0.001088226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002477012 RMS 0.000595318 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-04 DEPred=-2.15D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.3673D+00 5.0221D-01 Trust test= 1.00D+00 RLast= 1.67D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01256 0.04154 0.04264 0.05331 Eigenvalues --- 0.05397 0.05494 0.07691 0.11193 0.12420 Eigenvalues --- 0.13192 0.14525 0.15411 0.16274 0.16853 Eigenvalues --- 0.21858 0.28844 0.31074 0.33500 0.33635 Eigenvalues --- 0.33934 0.33991 0.34133 0.34369 0.34908 Eigenvalues --- 0.351401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.80227827D-07 EMin= 2.94377615D-03 Quartic linear search produced a step of 0.02642. Iteration 1 RMS(Cart)= 0.00119284 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07024 -0.00003 0.00000 -0.00009 -0.00009 2.07015 R2 2.91658 -0.00011 -0.00006 -0.00025 -0.00031 2.91627 R3 2.06960 0.00003 0.00000 0.00008 0.00008 2.06968 R4 2.07391 0.00004 0.00000 0.00014 0.00014 2.07405 R5 2.89649 0.00004 -0.00001 0.00014 0.00013 2.89662 R6 2.07476 -0.00001 0.00001 -0.00001 -0.00000 2.07475 R7 2.07369 -0.00001 0.00001 -0.00006 -0.00006 2.07363 R8 2.07388 -0.00002 0.00000 -0.00006 -0.00006 2.07382 R9 2.07189 -0.00004 0.00000 -0.00010 -0.00010 2.07179 R10 2.07253 0.00004 -0.00000 0.00010 0.00010 2.07263 A1 1.95364 -0.00013 0.00001 -0.00070 -0.00070 1.95294 A2 1.89198 -0.00082 0.00064 0.00024 0.00088 1.89286 A3 1.85179 0.00099 -0.00064 0.00061 -0.00004 1.85176 A4 1.95932 -0.00043 0.00031 0.00029 0.00059 1.95991 A5 1.93195 0.00049 -0.00036 0.00007 -0.00030 1.93165 A6 1.87003 -0.00003 0.00003 -0.00048 -0.00045 1.86958 A7 1.97746 -0.00008 -0.00000 -0.00036 -0.00037 1.97709 A8 1.90997 -0.00001 -0.00001 -0.00043 -0.00044 1.90953 A9 1.92034 0.00003 -0.00002 0.00016 0.00013 1.92047 A10 1.88999 0.00093 -0.00061 0.00024 -0.00038 1.88962 A11 1.91580 -0.00082 0.00062 0.00056 0.00118 1.91698 A12 1.84535 -0.00003 0.00002 -0.00015 -0.00013 1.84522 A13 1.94425 -0.00001 0.00001 0.00008 0.00010 1.94435 A14 1.94644 0.00002 -0.00001 0.00022 0.00021 1.94665 A15 1.93421 -0.00000 -0.00000 -0.00031 -0.00032 1.93389 A16 1.87852 -0.00000 -0.00001 0.00008 0.00007 1.87859 A17 1.87557 0.00001 -0.00000 0.00014 0.00014 1.87571 A18 1.88180 -0.00002 0.00001 -0.00021 -0.00020 1.88159 D1 2.45044 0.00248 0.00000 0.00000 -0.00000 2.45044 D2 0.33951 0.00135 0.00080 0.00025 0.00104 0.34056 D3 -1.68089 0.00138 0.00079 0.00059 0.00138 -1.67951 D4 -1.70030 0.00099 0.00106 0.00000 0.00107 -1.69923 D5 2.47195 -0.00013 0.00186 0.00025 0.00211 2.47406 D6 0.45156 -0.00011 0.00185 0.00059 0.00245 0.45400 D7 0.38845 0.00100 0.00105 -0.00036 0.00069 0.38914 D8 -1.72248 -0.00013 0.00185 -0.00012 0.00173 -1.72075 D9 2.54030 -0.00010 0.00185 0.00022 0.00207 2.54237 D10 1.02664 -0.00040 0.00018 0.00191 0.00209 1.02873 D11 3.12593 -0.00040 0.00017 0.00222 0.00239 3.12832 D12 -1.06065 -0.00041 0.00018 0.00189 0.00206 -1.05858 D13 -3.13438 0.00019 -0.00028 0.00130 0.00102 -3.13336 D14 -1.03509 0.00019 -0.00028 0.00161 0.00132 -1.03376 D15 1.06152 0.00018 -0.00028 0.00127 0.00099 1.06252 D16 -1.12771 0.00023 -0.00025 0.00154 0.00129 -1.12642 D17 0.97158 0.00024 -0.00026 0.00185 0.00159 0.97317 D18 3.06819 0.00023 -0.00025 0.00152 0.00126 3.06945 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003088 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-3.815135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723652 -0.761500 1.037836 2 6 0 -0.001948 0.061567 1.079940 3 6 0 1.402629 -0.425270 1.494297 4 6 0 2.534305 0.262416 0.722313 5 1 0 2.511733 1.350502 0.863319 6 1 0 3.518443 -0.094384 1.048093 7 1 0 2.446254 0.067919 -0.353493 8 1 0 1.478417 -1.507364 1.324770 9 1 0 -0.391575 0.830022 1.756096 10 1 0 0.020633 0.498308 0.073290 11 1 0 1.547081 -0.282376 2.572639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095477 0.000000 3 C 2.200563 1.543223 0.000000 4 C 3.429612 2.569205 1.532828 0.000000 5 H 3.867651 2.833173 2.186689 1.097417 0.000000 6 H 4.294243 3.523987 2.187522 1.096343 1.770679 7 H 3.559780 2.836981 2.178696 1.096786 1.769163 8 H 2.342595 2.170936 1.097912 2.147085 3.073772 9 H 1.777390 1.095226 2.205327 3.154625 3.081744 10 H 1.752548 1.097541 2.186817 2.606803 2.748810 11 H 2.782339 2.178517 1.097318 2.166821 2.553158 6 7 8 9 10 6 H 0.000000 7 H 1.772110 0.000000 8 H 2.496952 2.496956 0.000000 9 H 4.079711 3.617242 3.024283 0.000000 10 H 3.679157 2.500203 2.777419 1.764025 0.000000 11 H 2.499170 3.081146 1.749996 2.379614 3.030883 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4161132 8.2763527 7.3439798 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0662096443 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000070 -0.000166 0.000240 Rot= 1.000000 0.000044 0.000011 -0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140670383 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000807863 0.000540717 0.003370293 2 6 0.001058878 0.000013613 -0.003565475 3 6 -0.000360703 -0.002363179 -0.001578936 4 6 0.000112903 0.001806011 0.001770092 5 1 0.000000063 -0.000000722 -0.000000384 6 1 -0.000000277 0.000000911 -0.000001272 7 1 -0.000000395 0.000000736 0.000001450 8 1 -0.000004783 -0.000001853 -0.000000769 9 1 0.000000150 0.000001295 -0.000001096 10 1 0.000000993 0.000002872 0.000001643 11 1 0.000001035 -0.000000400 0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565475 RMS 0.001111284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545758 RMS 0.000610600 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.81D-07 DEPred=-3.82D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 7.10D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01245 0.04156 0.04248 0.05317 Eigenvalues --- 0.05398 0.05482 0.07648 0.11192 0.12421 Eigenvalues --- 0.13193 0.14638 0.15464 0.16318 0.16853 Eigenvalues --- 0.22161 0.28770 0.31170 0.33498 0.33615 Eigenvalues --- 0.33923 0.33992 0.34133 0.34405 0.34906 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.89915832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01195 -0.01195 Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07015 -0.00000 -0.00000 -0.00001 -0.00001 2.07014 R2 2.91627 -0.00000 -0.00000 -0.00001 -0.00001 2.91626 R3 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R4 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 R5 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R6 2.07475 0.00000 -0.00000 0.00001 0.00001 2.07476 R7 2.07363 0.00000 -0.00000 0.00001 0.00001 2.07364 R8 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 R9 2.07179 -0.00000 -0.00000 -0.00000 -0.00000 2.07178 R10 2.07263 -0.00000 0.00000 -0.00000 -0.00000 2.07262 A1 1.95294 -0.00001 -0.00001 0.00004 0.00003 1.95297 A2 1.89286 -0.00089 0.00001 -0.00001 0.00000 1.89286 A3 1.85176 0.00095 -0.00000 0.00002 0.00002 1.85177 A4 1.95991 -0.00050 0.00001 -0.00002 -0.00001 1.95990 A5 1.93165 0.00050 -0.00000 0.00000 -0.00000 1.93165 A6 1.86958 0.00001 -0.00001 -0.00003 -0.00004 1.86954 A7 1.97709 0.00002 -0.00000 0.00008 0.00008 1.97716 A8 1.90953 -0.00003 -0.00001 -0.00006 -0.00006 1.90947 A9 1.92047 0.00003 0.00000 -0.00001 -0.00001 1.92046 A10 1.88962 0.00093 -0.00000 0.00001 0.00000 1.88962 A11 1.91698 -0.00092 0.00001 -0.00002 -0.00000 1.91698 A12 1.84522 -0.00001 -0.00000 -0.00001 -0.00002 1.84521 A13 1.94435 0.00000 0.00000 0.00000 0.00000 1.94435 A14 1.94665 0.00000 0.00000 0.00000 0.00001 1.94666 A15 1.93389 -0.00000 -0.00000 0.00000 -0.00000 1.93389 A16 1.87859 -0.00000 0.00000 -0.00000 0.00000 1.87860 A17 1.87571 -0.00000 0.00000 -0.00001 -0.00001 1.87570 A18 1.88159 -0.00000 -0.00000 0.00000 -0.00000 1.88159 D1 2.45044 0.00255 -0.00000 0.00000 0.00000 2.45044 D2 0.34056 0.00137 0.00001 -0.00002 -0.00001 0.34054 D3 -1.67951 0.00138 0.00002 0.00003 0.00005 -1.67946 D4 -1.69923 0.00101 0.00001 0.00001 0.00002 -1.69922 D5 2.47406 -0.00016 0.00003 -0.00002 0.00001 2.47407 D6 0.45400 -0.00016 0.00003 0.00004 0.00006 0.45407 D7 0.38914 0.00103 0.00001 -0.00004 -0.00004 0.38910 D8 -1.72075 -0.00014 0.00002 -0.00007 -0.00005 -1.72080 D9 2.54237 -0.00014 0.00002 -0.00001 0.00001 2.54238 D10 1.02873 -0.00042 0.00002 0.00002 0.00005 1.02878 D11 3.12832 -0.00042 0.00003 0.00002 0.00005 3.12837 D12 -1.05858 -0.00042 0.00002 0.00003 0.00005 -1.05853 D13 -3.13336 0.00020 0.00001 0.00001 0.00002 -3.13334 D14 -1.03376 0.00020 0.00002 0.00001 0.00003 -1.03374 D15 1.06252 0.00020 0.00001 0.00002 0.00003 1.06254 D16 -1.12642 0.00022 0.00002 -0.00001 0.00000 -1.12642 D17 0.97317 0.00022 0.00002 -0.00001 0.00001 0.97318 D18 3.06945 0.00022 0.00002 -0.00000 0.00001 3.06946 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.751596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0952 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8955 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4528 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.0978 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.2947 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.6754 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.119 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2788 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4079 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.0348 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2671 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 109.835 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.7236 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4031 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.535 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8039 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6355 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.47 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8075 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 140.4 -DE/DX = 0.0025 ! ! D2 D(1,2,3,8) 19.5124 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) -96.2286 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) -97.3589 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) 141.7534 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 26.0124 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) 22.2959 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) -98.5918 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 145.6672 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9418 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.2396 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.6524 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.5281 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.2303 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.8777 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.5394 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.7585 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.8664 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646837 RMS(Int)= 0.00730704 Iteration 2 RMS(Cart)= 0.00005706 RMS(Int)= 0.00730685 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730685 Iteration 1 RMS(Cart)= 0.00402189 RMS(Int)= 0.00454577 Iteration 2 RMS(Cart)= 0.00250147 RMS(Int)= 0.00505191 Iteration 3 RMS(Cart)= 0.00155600 RMS(Int)= 0.00578328 Iteration 4 RMS(Cart)= 0.00096796 RMS(Int)= 0.00634618 Iteration 5 RMS(Cart)= 0.00060218 RMS(Int)= 0.00672729 Iteration 6 RMS(Cart)= 0.00037463 RMS(Int)= 0.00697428 Iteration 7 RMS(Cart)= 0.00023307 RMS(Int)= 0.00713134 Iteration 8 RMS(Cart)= 0.00014501 RMS(Int)= 0.00723028 Iteration 9 RMS(Cart)= 0.00009022 RMS(Int)= 0.00729229 Iteration 10 RMS(Cart)= 0.00005613 RMS(Int)= 0.00733104 Iteration 11 RMS(Cart)= 0.00003492 RMS(Int)= 0.00735522 Iteration 12 RMS(Cart)= 0.00002173 RMS(Int)= 0.00737028 Iteration 13 RMS(Cart)= 0.00001352 RMS(Int)= 0.00737967 Iteration 14 RMS(Cart)= 0.00000841 RMS(Int)= 0.00738551 Iteration 15 RMS(Cart)= 0.00000523 RMS(Int)= 0.00738914 Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.00739140 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00739281 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00739369 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00739423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736455 -0.754318 1.071979 2 6 0 -0.001203 0.057876 1.068811 3 6 0 1.401753 -0.434589 1.481991 4 6 0 2.536526 0.265621 0.725954 5 1 0 2.506333 1.352423 0.875225 6 1 0 3.519665 -0.088071 1.058079 7 1 0 2.459572 0.079075 -0.352115 8 1 0 1.468303 -1.518976 1.323514 9 1 0 -0.372493 0.832820 1.747901 10 1 0 0.007298 0.489534 0.059743 11 1 0 1.553022 -0.281555 2.558019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095567 0.000000 3 C 2.200516 1.543219 0.000000 4 C 3.445638 2.569198 1.532840 0.000000 5 H 3.872047 2.828615 2.186704 1.097421 0.000000 6 H 4.307974 3.523908 2.187539 1.096343 1.770678 7 H 3.596829 2.841635 2.178709 1.096792 1.769171 8 H 2.347111 2.170434 1.097924 2.164016 3.086001 9 H 1.763050 1.095243 2.196585 3.135042 3.052736 10 H 1.767755 1.097551 2.195746 2.625066 2.766725 11 H 2.770113 2.179121 1.097332 2.150150 2.531893 6 7 8 9 10 6 H 0.000000 7 H 1.772112 0.000000 8 H 2.515160 2.518752 0.000000 9 H 4.058669 3.605384 3.016551 0.000000 10 H 3.696894 2.520268 2.786712 1.764076 0.000000 11 H 2.480915 3.069326 1.749969 2.367643 3.037306 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4486096 8.2737535 7.3377522 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0565956795 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005039 0.000837 -0.012278 Rot= 0.999998 -0.001483 0.001053 -0.000337 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140901299 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065700 0.000130010 0.000801596 2 6 0.000156562 0.000772340 0.000800296 3 6 -0.000085476 -0.000196600 -0.000261723 4 6 -0.000105191 -0.000153634 -0.000171007 5 1 -0.000303437 -0.000186347 0.000210391 6 1 -0.000021745 -0.000005170 -0.000020832 7 1 0.000300456 0.000196775 -0.000218699 8 1 0.001499824 0.000525362 -0.001182480 9 1 0.000287542 0.001365708 -0.000512963 10 1 -0.000083301 -0.001520227 -0.000064399 11 1 -0.001579533 -0.000928216 0.000619819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579533 RMS 0.000666288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118962 RMS 0.000541303 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01241 0.04144 0.04276 0.05319 Eigenvalues --- 0.05398 0.05475 0.07649 0.11189 0.12430 Eigenvalues --- 0.13198 0.14639 0.15463 0.16315 0.16842 Eigenvalues --- 0.22151 0.28775 0.31148 0.33499 0.33617 Eigenvalues --- 0.33925 0.33993 0.34134 0.34405 0.34910 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.10368627D-04 EMin= 2.93612804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978882 RMS(Int)= 0.00038843 Iteration 2 RMS(Cart)= 0.00035596 RMS(Int)= 0.00008491 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008491 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07032 -0.00005 0.00000 -0.00023 -0.00023 2.07009 R2 2.91626 -0.00030 0.00000 -0.00267 -0.00267 2.91360 R3 2.06971 0.00055 0.00000 0.00014 0.00014 2.06985 R4 2.07407 -0.00054 0.00000 0.00024 0.00024 2.07431 R5 2.89665 -0.00007 0.00000 -0.00023 -0.00023 2.89641 R6 2.07478 -0.00026 0.00000 0.00033 0.00033 2.07510 R7 2.07366 0.00026 0.00000 0.00038 0.00038 2.07403 R8 2.07382 -0.00015 0.00000 0.00001 0.00001 2.07384 R9 2.07179 -0.00002 0.00000 -0.00008 -0.00008 2.07171 R10 2.07264 0.00016 0.00000 -0.00008 -0.00008 2.07255 A1 1.95279 -0.00013 0.00000 -0.00016 -0.00039 1.95239 A2 1.87050 0.00013 0.00000 0.02452 0.02431 1.89481 A3 1.87488 0.00001 0.00000 -0.02292 -0.02314 1.85174 A4 1.94763 0.00034 0.00000 0.01188 0.01180 1.95943 A5 1.94402 -0.00040 0.00000 -0.01359 -0.01367 1.93035 A6 1.86962 0.00006 0.00000 0.00041 0.00047 1.87010 A7 1.97707 -0.00021 0.00000 0.00075 0.00062 1.97769 A8 1.90884 0.00112 0.00000 -0.00114 -0.00128 1.90755 A9 1.92129 -0.00104 0.00000 -0.00124 -0.00140 1.91989 A10 1.91251 -0.00092 0.00000 -0.02284 -0.02282 1.88969 A11 1.89430 0.00104 0.00000 0.02404 0.02406 1.91836 A12 1.84515 0.00001 0.00000 0.00039 0.00055 1.84570 A13 1.94435 -0.00068 0.00000 0.00048 0.00048 1.94483 A14 1.94666 0.00000 0.00000 0.00004 0.00004 1.94670 A15 1.93389 0.00068 0.00000 -0.00033 -0.00033 1.93356 A16 1.87859 0.00023 0.00000 -0.00014 -0.00014 1.87845 A17 1.87570 -0.00000 0.00000 -0.00010 -0.00010 1.87560 A18 1.88159 -0.00023 0.00000 0.00005 0.00005 1.88164 D1 2.51327 0.00023 0.00000 0.00000 0.00001 2.51328 D2 0.37451 0.00074 0.00000 0.02978 0.02980 0.40430 D3 -1.64553 0.00067 0.00000 0.03067 0.03066 -1.61487 D4 -1.67418 0.00055 0.00000 0.03950 0.03957 -1.63461 D5 2.47024 0.00105 0.00000 0.06928 0.06936 2.53960 D6 0.45020 0.00099 0.00000 0.07017 0.07022 0.52042 D7 0.41443 0.00058 0.00000 0.03884 0.03877 0.45320 D8 -1.72433 0.00109 0.00000 0.06862 0.06855 -1.65578 D9 2.53882 0.00102 0.00000 0.06951 0.06942 2.60823 D10 1.01831 -0.00038 0.00000 0.00962 0.00962 1.02793 D11 3.11790 -0.00055 0.00000 0.00979 0.00979 3.12770 D12 -1.06900 -0.00038 0.00000 0.00966 0.00966 -1.05934 D13 -3.12815 0.00024 0.00000 -0.00814 -0.00806 -3.13621 D14 -1.02856 0.00007 0.00000 -0.00797 -0.00789 -1.03645 D15 1.06772 0.00024 0.00000 -0.00810 -0.00802 1.05970 D16 -1.12112 0.00033 0.00000 -0.00672 -0.00682 -1.12793 D17 0.97848 0.00016 0.00000 -0.00655 -0.00665 0.97183 D18 3.07476 0.00033 0.00000 -0.00668 -0.00678 3.06798 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.071354 0.001800 NO RMS Displacement 0.019805 0.001200 NO Predicted change in Energy=-2.104991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735663 -0.752878 1.085170 2 6 0 -0.001383 0.060010 1.078930 3 6 0 1.401829 -0.430613 1.488145 4 6 0 2.534453 0.269075 0.728658 5 1 0 2.510607 1.355126 0.884443 6 1 0 3.518212 -0.091120 1.051691 7 1 0 2.448954 0.089316 -0.349875 8 1 0 1.477552 -1.510059 1.301389 9 1 0 -0.365548 0.863876 1.727699 10 1 0 0.010238 0.451775 0.053612 11 1 0 1.543071 -0.304666 2.569238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095443 0.000000 3 C 2.198890 1.541808 0.000000 4 C 3.444582 2.568435 1.532716 0.000000 5 H 3.875854 2.832885 2.186940 1.097426 0.000000 6 H 4.305171 3.522943 2.187424 1.096300 1.770556 7 H 3.593109 2.836634 2.178329 1.096748 1.769073 8 H 2.349127 2.168376 1.098096 2.147179 3.074139 9 H 1.778686 1.095317 2.203795 3.124400 3.037215 10 H 1.752618 1.097675 2.184724 2.619299 2.785349 11 H 2.756082 2.177004 1.097531 2.167891 2.555302 6 7 8 9 10 6 H 0.000000 7 H 1.772077 0.000000 8 H 2.498005 2.495656 0.000000 9 H 4.056180 3.582971 3.035511 0.000000 10 H 3.687381 2.498303 2.749319 1.764543 0.000000 11 H 2.499946 3.081731 1.750630 2.390922 3.041407 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4392823 8.2809886 7.3495139 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0854780328 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.003112 0.002143 0.009693 Rot= 1.000000 0.000179 -0.000568 -0.000122 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141109322 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000804193 0.000680840 0.003554165 2 6 0.001155696 -0.000041345 -0.003786929 3 6 -0.000410418 -0.002565537 -0.001545320 4 6 0.000021848 0.001920522 0.001843112 5 1 -0.000000750 0.000016529 0.000008430 6 1 -0.000005361 -0.000011440 0.000017916 7 1 0.000005769 -0.000000056 -0.000022279 8 1 0.000054290 0.000023704 -0.000005666 9 1 -0.000000807 0.000018105 0.000002311 10 1 -0.000014664 -0.000020376 -0.000013918 11 1 -0.000001410 -0.000020947 -0.000051822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786929 RMS 0.001176205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002688854 RMS 0.000646288 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-2.10D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.3673D+00 4.9597D-01 Trust test= 9.88D-01 RLast= 1.65D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01273 0.04161 0.04235 0.05319 Eigenvalues --- 0.05397 0.05486 0.07652 0.11173 0.12420 Eigenvalues --- 0.13191 0.14631 0.15464 0.16266 0.16854 Eigenvalues --- 0.22149 0.28770 0.31152 0.33499 0.33613 Eigenvalues --- 0.33932 0.33994 0.34132 0.34409 0.34906 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77927869D-07 EMin= 2.93633083D-03 Quartic linear search produced a step of 0.01170. Iteration 1 RMS(Cart)= 0.00061779 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07009 0.00005 -0.00000 0.00019 0.00019 2.07028 R2 2.91360 -0.00004 -0.00003 -0.00010 -0.00014 2.91346 R3 2.06985 0.00001 0.00000 0.00003 0.00003 2.06988 R4 2.07431 0.00001 0.00000 0.00000 0.00001 2.07431 R5 2.89641 -0.00002 -0.00000 0.00007 0.00006 2.89648 R6 2.07510 -0.00002 0.00000 -0.00007 -0.00007 2.07503 R7 2.07403 -0.00005 0.00000 -0.00018 -0.00018 2.07386 R8 2.07384 0.00002 0.00000 0.00006 0.00006 2.07390 R9 2.07171 0.00000 -0.00000 0.00003 0.00003 2.07173 R10 2.07255 0.00002 -0.00000 0.00004 0.00004 2.07260 A1 1.95239 -0.00005 -0.00000 -0.00014 -0.00015 1.95224 A2 1.89481 -0.00093 0.00028 -0.00008 0.00020 1.89501 A3 1.85174 0.00100 -0.00027 -0.00010 -0.00037 1.85137 A4 1.95943 -0.00052 0.00014 0.00012 0.00025 1.95968 A5 1.93035 0.00055 -0.00016 0.00008 -0.00008 1.93026 A6 1.87010 0.00001 0.00001 0.00012 0.00013 1.87023 A7 1.97769 -0.00019 0.00001 -0.00104 -0.00104 1.97665 A8 1.90755 0.00007 -0.00002 0.00057 0.00055 1.90811 A9 1.91989 0.00010 -0.00002 0.00045 0.00043 1.92032 A10 1.88969 0.00101 -0.00027 -0.00000 -0.00027 1.88942 A11 1.91836 -0.00091 0.00028 -0.00002 0.00026 1.91862 A12 1.84570 -0.00004 0.00001 0.00013 0.00014 1.84584 A13 1.94483 -0.00000 0.00001 -0.00004 -0.00004 1.94479 A14 1.94670 -0.00003 0.00000 -0.00009 -0.00009 1.94661 A15 1.93356 0.00002 -0.00000 0.00004 0.00003 1.93359 A16 1.87845 0.00001 -0.00000 -0.00002 -0.00003 1.87842 A17 1.87560 -0.00000 -0.00000 0.00005 0.00005 1.87565 A18 1.88164 0.00001 0.00000 0.00007 0.00007 1.88172 D1 2.51328 0.00269 0.00000 0.00000 -0.00000 2.51328 D2 0.40430 0.00148 0.00035 0.00029 0.00064 0.40494 D3 -1.61487 0.00144 0.00036 -0.00044 -0.00009 -1.61496 D4 -1.63461 0.00106 0.00046 -0.00013 0.00034 -1.63427 D5 2.53960 -0.00014 0.00081 0.00017 0.00098 2.54058 D6 0.52042 -0.00019 0.00082 -0.00057 0.00025 0.52067 D7 0.45320 0.00110 0.00045 0.00016 0.00061 0.45381 D8 -1.65578 -0.00010 0.00080 0.00045 0.00126 -1.65452 D9 2.60823 -0.00015 0.00081 -0.00028 0.00053 2.60876 D10 1.02793 -0.00045 0.00011 -0.00028 -0.00017 1.02777 D11 3.12770 -0.00046 0.00011 -0.00040 -0.00029 3.12741 D12 -1.05934 -0.00046 0.00011 -0.00034 -0.00023 -1.05957 D13 -3.13621 0.00022 -0.00009 -0.00024 -0.00033 -3.13654 D14 -1.03645 0.00021 -0.00009 -0.00036 -0.00045 -1.03690 D15 1.05970 0.00021 -0.00009 -0.00030 -0.00039 1.05931 D16 -1.12793 0.00025 -0.00008 -0.00010 -0.00018 -1.12811 D17 0.97183 0.00024 -0.00008 -0.00022 -0.00030 0.97153 D18 3.06798 0.00024 -0.00008 -0.00016 -0.00024 3.06774 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-2.031978D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0975 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8639 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.5647 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.0969 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.2669 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.6007 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.1487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3132 -DE/DX = -0.0002 ! ! A8 A(2,3,8) 109.2948 -DE/DX = 0.0001 ! ! A9 A(2,3,11) 110.0014 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.2713 -DE/DX = 0.001 ! ! A11 A(4,3,11) 109.9141 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.751 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4305 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5376 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7848 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6271 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.464 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8103 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0003 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) 23.1648 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) -92.5255 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) -93.6562 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 145.5083 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 29.818 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) 25.9665 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) -94.869 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 149.4407 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.8963 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.2039 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.6957 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.6917 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.384 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.7164 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.6258 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.6818 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7823 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647342 RMS(Int)= 0.00730738 Iteration 2 RMS(Cart)= 0.00005736 RMS(Int)= 0.00730720 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730720 Iteration 1 RMS(Cart)= 0.00402631 RMS(Int)= 0.00454729 Iteration 2 RMS(Cart)= 0.00250483 RMS(Int)= 0.00505352 Iteration 3 RMS(Cart)= 0.00155848 RMS(Int)= 0.00578523 Iteration 4 RMS(Cart)= 0.00096973 RMS(Int)= 0.00634856 Iteration 5 RMS(Cart)= 0.00060342 RMS(Int)= 0.00673005 Iteration 6 RMS(Cart)= 0.00037549 RMS(Int)= 0.00697734 Iteration 7 RMS(Cart)= 0.00023366 RMS(Int)= 0.00713464 Iteration 8 RMS(Cart)= 0.00014541 RMS(Int)= 0.00723375 Iteration 9 RMS(Cart)= 0.00009049 RMS(Int)= 0.00729588 Iteration 10 RMS(Cart)= 0.00005631 RMS(Int)= 0.00733472 Iteration 11 RMS(Cart)= 0.00003504 RMS(Int)= 0.00735895 Iteration 12 RMS(Cart)= 0.00002181 RMS(Int)= 0.00737406 Iteration 13 RMS(Cart)= 0.00001357 RMS(Int)= 0.00738347 Iteration 14 RMS(Cart)= 0.00000844 RMS(Int)= 0.00738933 Iteration 15 RMS(Cart)= 0.00000525 RMS(Int)= 0.00739297 Iteration 16 RMS(Cart)= 0.00000327 RMS(Int)= 0.00739524 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00739666 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00739754 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00739808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747199 -0.743764 1.119007 2 6 0 -0.000286 0.056190 1.067826 3 6 0 1.400997 -0.440384 1.476205 4 6 0 2.535978 0.272266 0.732358 5 1 0 2.503833 1.356938 0.896312 6 1 0 3.519033 -0.084239 1.061623 7 1 0 2.461369 0.100309 -0.348284 8 1 0 1.468105 -1.522155 1.300070 9 1 0 -0.345966 0.866620 1.718592 10 1 0 -0.002766 0.442437 0.040340 11 1 0 1.549223 -0.304377 2.555054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095640 0.000000 3 C 2.198722 1.541737 0.000000 4 C 3.458478 2.567463 1.532763 0.000000 5 H 3.877080 2.827008 2.186982 1.097464 0.000000 6 H 4.317291 3.522125 2.187418 1.096316 1.770579 7 H 3.627714 2.840257 2.178417 1.096778 1.769163 8 H 2.355048 2.168245 1.098069 2.163931 3.086248 9 H 1.764604 1.095348 2.195197 3.103468 3.006312 10 H 1.767704 1.097688 2.193544 2.636867 2.802149 11 H 2.743874 2.177805 1.097443 2.151378 2.534299 6 7 8 9 10 6 H 0.000000 7 H 1.772160 0.000000 8 H 2.516101 2.517148 0.000000 9 H 4.034099 3.569361 3.028574 0.000000 10 H 3.704521 2.517944 2.758624 1.764723 0.000000 11 H 2.481723 3.070041 1.750585 2.379631 3.047981 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4478379 8.2840409 7.3466141 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0814729653 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004884 0.000543 -0.012061 Rot= 0.999998 -0.001487 0.001042 -0.000356 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141368580 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000095632 0.000215316 0.001006623 2 6 0.000234953 0.000744085 0.000567804 3 6 -0.000117322 -0.000353573 -0.000363003 4 6 -0.000114028 -0.000030714 -0.000063367 5 1 -0.000308969 -0.000196361 0.000210430 6 1 -0.000018886 -0.000011229 -0.000026683 7 1 0.000306697 0.000199318 -0.000218421 8 1 0.001508773 0.000536689 -0.001155466 9 1 0.000310319 0.001324639 -0.000563348 10 1 -0.000108681 -0.001503886 0.000010954 11 1 -0.001597225 -0.000924285 0.000594478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597225 RMS 0.000668555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133343 RMS 0.000547801 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01271 0.04151 0.04263 0.05321 Eigenvalues --- 0.05397 0.05479 0.07649 0.11164 0.12429 Eigenvalues --- 0.13197 0.14633 0.15464 0.16265 0.16842 Eigenvalues --- 0.22141 0.28776 0.31131 0.33499 0.33615 Eigenvalues --- 0.33934 0.33994 0.34133 0.34409 0.34910 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97357250D-04 EMin= 2.93642758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01929722 RMS(Int)= 0.00036657 Iteration 2 RMS(Cart)= 0.00033510 RMS(Int)= 0.00007988 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007988 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07046 -0.00004 0.00000 -0.00003 -0.00003 2.07042 R2 2.91346 -0.00033 0.00000 -0.00273 -0.00273 2.91073 R3 2.06991 0.00055 0.00000 0.00020 0.00020 2.07010 R4 2.07433 -0.00054 0.00000 0.00016 0.00016 2.07449 R5 2.89650 -0.00007 0.00000 -0.00021 -0.00021 2.89629 R6 2.07505 -0.00025 0.00000 0.00021 0.00021 2.07526 R7 2.07387 0.00025 0.00000 0.00021 0.00021 2.07408 R8 2.07391 -0.00015 0.00000 0.00002 0.00002 2.07393 R9 2.07174 -0.00002 0.00000 -0.00004 -0.00004 2.07170 R10 2.07261 0.00016 0.00000 -0.00001 -0.00001 2.07260 A1 1.95204 -0.00013 0.00000 -0.00054 -0.00075 1.95128 A2 1.87267 0.00008 0.00000 0.02377 0.02358 1.89626 A3 1.87454 0.00007 0.00000 -0.02234 -0.02256 1.85198 A4 1.94741 0.00028 0.00000 0.01154 0.01146 1.95887 A5 1.94264 -0.00036 0.00000 -0.01316 -0.01324 1.92939 A6 1.87032 0.00006 0.00000 0.00082 0.00088 1.87120 A7 1.97656 -0.00023 0.00000 -0.00037 -0.00049 1.97607 A8 1.90749 0.00113 0.00000 -0.00010 -0.00024 1.90725 A9 1.92116 -0.00105 0.00000 -0.00143 -0.00156 1.91960 A10 1.91234 -0.00086 0.00000 -0.02237 -0.02235 1.88999 A11 1.89594 0.00100 0.00000 0.02363 0.02366 1.91960 A12 1.84577 0.00001 0.00000 0.00064 0.00079 1.84656 A13 1.94479 -0.00069 0.00000 0.00024 0.00024 1.94503 A14 1.94662 0.00001 0.00000 -0.00002 -0.00002 1.94659 A15 1.93359 0.00069 0.00000 -0.00012 -0.00012 1.93347 A16 1.87842 0.00023 0.00000 -0.00009 -0.00009 1.87832 A17 1.87566 -0.00000 0.00000 -0.00002 -0.00002 1.87563 A18 1.88172 -0.00024 0.00000 0.00001 0.00001 1.88173 D1 2.57610 0.00039 0.00000 0.00000 0.00001 2.57611 D2 0.43890 0.00083 0.00000 0.02913 0.02915 0.46805 D3 -1.58104 0.00076 0.00000 0.02923 0.02922 -1.55182 D4 -1.60924 0.00060 0.00000 0.03806 0.03812 -1.57112 D5 2.53674 0.00104 0.00000 0.06718 0.06726 2.60400 D6 0.51680 0.00097 0.00000 0.06728 0.06733 0.58414 D7 0.47917 0.00063 0.00000 0.03796 0.03789 0.51706 D8 -1.65803 0.00107 0.00000 0.06709 0.06703 -1.59100 D9 2.60522 0.00100 0.00000 0.06719 0.06710 2.67232 D10 1.01731 -0.00042 0.00000 0.00949 0.00948 1.02679 D11 3.11695 -0.00059 0.00000 0.00952 0.00952 3.12646 D12 -1.07003 -0.00042 0.00000 0.00944 0.00944 -1.06060 D13 -3.13138 0.00026 0.00000 -0.00729 -0.00721 -3.13858 D14 -1.03174 0.00009 0.00000 -0.00726 -0.00718 -1.03891 D15 1.06447 0.00026 0.00000 -0.00734 -0.00725 1.05721 D16 -1.12280 0.00036 0.00000 -0.00558 -0.00567 -1.12846 D17 0.97684 0.00018 0.00000 -0.00555 -0.00563 0.97121 D18 3.07305 0.00035 0.00000 -0.00563 -0.00571 3.06733 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.069664 0.001800 NO RMS Displacement 0.019310 0.001200 NO Predicted change in Energy=-2.037454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746141 -0.741439 1.131392 2 6 0 0.000086 0.058951 1.077473 3 6 0 1.401019 -0.436878 1.482488 4 6 0 2.533631 0.275465 0.734975 5 1 0 2.507563 1.359267 0.905708 6 1 0 3.517438 -0.087313 1.054940 7 1 0 2.450459 0.110433 -0.346117 8 1 0 1.477457 -1.513343 1.279056 9 1 0 -0.338684 0.896034 1.697585 10 1 0 0.000301 0.405572 0.035859 11 1 0 1.539192 -0.326911 2.565742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095621 0.000000 3 C 2.196889 1.540291 0.000000 4 C 3.456609 2.565743 1.532651 0.000000 5 H 3.879495 2.829799 2.187064 1.097477 0.000000 6 H 4.314143 3.520464 2.187287 1.096294 1.770512 7 H 3.623116 2.834358 2.178227 1.096774 1.769156 8 H 2.358395 2.166880 1.098183 2.147409 3.074474 9 H 1.779863 1.095451 2.202155 3.092235 2.990447 10 H 1.752998 1.097773 2.182766 2.631246 2.820023 11 H 2.729824 2.175473 1.097553 2.168749 2.556687 6 7 8 9 10 6 H 0.000000 7 H 1.772148 0.000000 8 H 2.499063 2.494909 0.000000 9 H 4.031084 3.545872 3.046085 0.000000 10 H 3.694823 2.497256 2.722088 1.765445 0.000000 11 H 2.500677 3.082304 1.751283 2.403271 3.050414 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4211602 8.2961777 7.3607713 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1148665408 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002939 0.002480 0.009433 Rot= 1.000000 0.000169 -0.000547 -0.000055 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141569189 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000747097 0.000927837 0.003628993 2 6 0.000986908 -0.000486820 -0.003818010 3 6 -0.000354680 -0.002364348 -0.001752153 4 6 0.000105113 0.001913996 0.001962791 5 1 -0.000004135 -0.000002294 0.000004626 6 1 0.000003521 0.000000406 -0.000001972 7 1 0.000006677 0.000003627 0.000000420 8 1 -0.000010704 0.000002771 -0.000016063 9 1 0.000021798 0.000016506 -0.000011755 10 1 -0.000010382 0.000006169 0.000000972 11 1 0.000002982 -0.000017851 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818010 RMS 0.001189495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002773502 RMS 0.000665584 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.04D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.3673D+00 4.8009D-01 Trust test= 9.85D-01 RLast= 1.60D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01296 0.04167 0.04237 0.05321 Eigenvalues --- 0.05397 0.05490 0.07650 0.11182 0.12419 Eigenvalues --- 0.13191 0.14632 0.15464 0.16258 0.16849 Eigenvalues --- 0.22148 0.28769 0.31147 0.33499 0.33613 Eigenvalues --- 0.33932 0.33994 0.34132 0.34408 0.34905 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.19082842D-08 EMin= 2.93681752D-03 Quartic linear search produced a step of 0.00730. Iteration 1 RMS(Cart)= 0.00022832 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07042 0.00001 -0.00000 0.00003 0.00003 2.07045 R2 2.91073 -0.00003 -0.00002 -0.00012 -0.00014 2.91058 R3 2.07010 -0.00000 0.00000 -0.00000 -0.00000 2.07010 R4 2.07449 0.00000 0.00000 0.00002 0.00003 2.07452 R5 2.89629 0.00001 -0.00000 0.00006 0.00006 2.89635 R6 2.07526 -0.00000 0.00000 0.00002 0.00002 2.07528 R7 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07406 R8 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 R9 2.07170 0.00000 -0.00000 0.00001 0.00001 2.07170 R10 2.07260 -0.00000 -0.00000 -0.00001 -0.00001 2.07259 A1 1.95128 0.00002 -0.00001 0.00032 0.00031 1.95159 A2 1.89626 -0.00097 0.00017 0.00006 0.00023 1.89649 A3 1.85198 0.00102 -0.00016 -0.00005 -0.00021 1.85177 A4 1.95887 -0.00057 0.00008 -0.00019 -0.00011 1.95876 A5 1.92939 0.00056 -0.00010 0.00007 -0.00002 1.92937 A6 1.87120 0.00000 0.00001 -0.00022 -0.00022 1.87098 A7 1.97607 -0.00001 -0.00000 -0.00003 -0.00004 1.97603 A8 1.90725 -0.00004 -0.00000 -0.00025 -0.00026 1.90699 A9 1.91960 0.00005 -0.00001 0.00023 0.00022 1.91982 A10 1.88999 0.00102 -0.00016 0.00001 -0.00015 1.88984 A11 1.91960 -0.00100 0.00017 0.00004 0.00022 1.91981 A12 1.84656 -0.00001 0.00001 -0.00001 -0.00000 1.84656 A13 1.94503 -0.00001 0.00000 -0.00006 -0.00006 1.94497 A14 1.94659 0.00000 -0.00000 0.00004 0.00004 1.94663 A15 1.93347 0.00001 -0.00000 0.00004 0.00004 1.93351 A16 1.87832 0.00000 -0.00000 -0.00001 -0.00001 1.87831 A17 1.87563 0.00000 -0.00000 0.00001 0.00001 1.87564 A18 1.88173 -0.00001 0.00000 -0.00001 -0.00001 1.88172 D1 2.57611 0.00277 0.00000 0.00000 -0.00000 2.57611 D2 0.46805 0.00150 0.00021 0.00019 0.00040 0.46845 D3 -1.55182 0.00151 0.00021 0.00021 0.00042 -1.55140 D4 -1.57112 0.00111 0.00028 0.00017 0.00045 -1.57067 D5 2.60400 -0.00016 0.00049 0.00036 0.00085 2.60485 D6 0.58414 -0.00016 0.00049 0.00038 0.00087 0.58501 D7 0.51706 0.00112 0.00028 -0.00019 0.00009 0.51715 D8 -1.59100 -0.00015 0.00049 -0.00000 0.00049 -1.59052 D9 2.67232 -0.00015 0.00049 0.00002 0.00051 2.67283 D10 1.02679 -0.00045 0.00007 0.00021 0.00028 1.02708 D11 3.12646 -0.00045 0.00007 0.00018 0.00025 3.12672 D12 -1.06060 -0.00045 0.00007 0.00022 0.00029 -1.06030 D13 -3.13858 0.00022 -0.00005 -0.00012 -0.00017 -3.13876 D14 -1.03891 0.00021 -0.00005 -0.00015 -0.00020 -1.03912 D15 1.05721 0.00022 -0.00005 -0.00011 -0.00016 1.05705 D16 -1.12846 0.00024 -0.00004 -0.00010 -0.00014 -1.12860 D17 0.97121 0.00024 -0.00004 -0.00013 -0.00017 0.97104 D18 3.06733 0.00024 -0.00004 -0.00009 -0.00013 3.06720 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.493556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0955 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0978 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0982 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8003 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.6475 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.1108 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.235 -DE/DX = -0.0006 ! ! A5 A(3,2,10) 110.546 -DE/DX = 0.0006 ! ! A6 A(9,2,10) 107.2116 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2203 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2771 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9848 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.2885 -DE/DX = 0.001 ! ! A11 A(4,3,11) 109.9848 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.442 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5316 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7797 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6199 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4659 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8151 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 147.6003 -DE/DX = 0.0028 ! ! D2 D(1,2,3,8) 26.8171 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) -88.9127 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) -90.0184 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 149.1983 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 33.4685 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) 29.6255 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) -91.1577 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) 153.1125 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.8309 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.1332 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.7677 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.8277 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.5254 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.5738 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.6561 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.6462 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7453 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647820 RMS(Int)= 0.00730814 Iteration 2 RMS(Cart)= 0.00005766 RMS(Int)= 0.00730795 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730795 Iteration 1 RMS(Cart)= 0.00403039 RMS(Int)= 0.00454884 Iteration 2 RMS(Cart)= 0.00250801 RMS(Int)= 0.00505517 Iteration 3 RMS(Cart)= 0.00156084 RMS(Int)= 0.00578723 Iteration 4 RMS(Cart)= 0.00097143 RMS(Int)= 0.00635099 Iteration 5 RMS(Cart)= 0.00060462 RMS(Int)= 0.00673286 Iteration 6 RMS(Cart)= 0.00037633 RMS(Int)= 0.00698047 Iteration 7 RMS(Cart)= 0.00023424 RMS(Int)= 0.00713800 Iteration 8 RMS(Cart)= 0.00014580 RMS(Int)= 0.00723729 Iteration 9 RMS(Cart)= 0.00009075 RMS(Int)= 0.00729954 Iteration 10 RMS(Cart)= 0.00005649 RMS(Int)= 0.00733846 Iteration 11 RMS(Cart)= 0.00003516 RMS(Int)= 0.00736276 Iteration 12 RMS(Cart)= 0.00002188 RMS(Int)= 0.00737790 Iteration 13 RMS(Cart)= 0.00001362 RMS(Int)= 0.00738734 Iteration 14 RMS(Cart)= 0.00000848 RMS(Int)= 0.00739322 Iteration 15 RMS(Cart)= 0.00000528 RMS(Int)= 0.00739688 Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.00739916 Iteration 17 RMS(Cart)= 0.00000204 RMS(Int)= 0.00740057 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00740146 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00740201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.756734 -0.731163 1.165335 2 6 0 0.000736 0.054383 1.066405 3 6 0 1.400246 -0.446202 1.470197 4 6 0 2.535425 0.278679 0.738716 5 1 0 2.501196 1.360945 0.917596 6 1 0 3.518432 -0.080655 1.064983 7 1 0 2.463260 0.121584 -0.344348 8 1 0 1.467881 -1.525255 1.277544 9 1 0 -0.319325 0.897718 1.688009 10 1 0 -0.014067 0.395905 0.023188 11 1 0 1.545271 -0.326099 2.551477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095732 0.000000 3 C 2.196977 1.540215 0.000000 4 C 3.469885 2.565607 1.532694 0.000000 5 H 3.879743 2.825164 2.187062 1.097483 0.000000 6 H 4.325538 3.520288 2.187359 1.096300 1.770510 7 H 3.657141 2.838796 2.178291 1.096774 1.769168 8 H 2.364760 2.166184 1.098201 2.164293 3.086658 9 H 1.765721 1.095466 2.193282 3.071476 2.960313 10 H 1.768145 1.097797 2.191634 2.650591 2.838629 11 H 2.717480 2.176189 1.097554 2.152270 2.535642 6 7 8 9 10 6 H 0.000000 7 H 1.772147 0.000000 8 H 2.517302 2.516623 0.000000 9 H 4.009209 3.532087 3.038649 0.000000 10 H 3.713623 2.519421 2.731380 1.765398 0.000000 11 H 2.482594 3.070656 1.751248 2.391657 3.056971 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4468592 8.2949041 7.3557452 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1072592210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004857 0.000060 -0.012189 Rot= 0.999998 -0.001470 0.001047 -0.000419 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141839085 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000080951 0.000283201 0.001080147 2 6 0.000256872 0.000714617 0.000477624 3 6 -0.000130805 -0.000421610 -0.000418689 4 6 -0.000117032 0.000004399 -0.000018652 5 1 -0.000312570 -0.000199494 0.000208198 6 1 -0.000024530 -0.000016244 -0.000029130 7 1 0.000307988 0.000205060 -0.000219531 8 1 0.001521872 0.000544442 -0.001126834 9 1 0.000306054 0.001291187 -0.000614939 10 1 -0.000126428 -0.001482380 0.000086075 11 1 -0.001600471 -0.000923177 0.000575732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600471 RMS 0.000669633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147376 RMS 0.000551017 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01294 0.04156 0.04265 0.05323 Eigenvalues --- 0.05397 0.05483 0.07650 0.11175 0.12429 Eigenvalues --- 0.13197 0.14633 0.15463 0.16258 0.16837 Eigenvalues --- 0.22139 0.28775 0.31126 0.33499 0.33615 Eigenvalues --- 0.33935 0.33994 0.34133 0.34408 0.34910 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.83694075D-04 EMin= 2.93685424D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01880608 RMS(Int)= 0.00034600 Iteration 2 RMS(Cart)= 0.00031623 RMS(Int)= 0.00007519 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007519 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 -0.00005 0.00000 -0.00003 -0.00003 2.07061 R2 2.91058 -0.00033 0.00000 -0.00275 -0.00275 2.90784 R3 2.07013 0.00056 0.00000 0.00025 0.00025 2.07038 R4 2.07454 -0.00054 0.00000 0.00011 0.00011 2.07464 R5 2.89637 -0.00008 0.00000 -0.00022 -0.00022 2.89615 R6 2.07530 -0.00024 0.00000 0.00020 0.00020 2.07550 R7 2.07408 0.00025 0.00000 0.00023 0.00023 2.07430 R8 2.07394 -0.00015 0.00000 0.00000 0.00000 2.07394 R9 2.07171 -0.00003 0.00000 -0.00004 -0.00004 2.07167 R10 2.07260 0.00017 0.00000 0.00002 0.00002 2.07262 A1 1.95138 -0.00014 0.00000 -0.00058 -0.00079 1.95060 A2 1.87413 0.00005 0.00000 0.02308 0.02290 1.89703 A3 1.87497 0.00010 0.00000 -0.02163 -0.02183 1.85314 A4 1.94649 0.00028 0.00000 0.01112 0.01105 1.95754 A5 1.94174 -0.00034 0.00000 -0.01276 -0.01284 1.92890 A6 1.87108 0.00006 0.00000 0.00084 0.00090 1.87197 A7 1.97594 -0.00024 0.00000 -0.00043 -0.00055 1.97539 A8 1.90637 0.00115 0.00000 0.00010 -0.00004 1.90633 A9 1.92067 -0.00105 0.00000 -0.00165 -0.00178 1.91889 A10 1.91279 -0.00084 0.00000 -0.02186 -0.02185 1.89094 A11 1.89711 0.00098 0.00000 0.02316 0.02320 1.92031 A12 1.84648 0.00000 0.00000 0.00067 0.00081 1.84729 A13 1.94497 -0.00070 0.00000 0.00003 0.00003 1.94500 A14 1.94664 -0.00000 0.00000 -0.00001 -0.00001 1.94662 A15 1.93351 0.00069 0.00000 0.00007 0.00007 1.93358 A16 1.87830 0.00024 0.00000 -0.00003 -0.00003 1.87827 A17 1.87565 -0.00000 0.00000 -0.00001 -0.00001 1.87563 A18 1.88172 -0.00024 0.00000 -0.00005 -0.00005 1.88167 D1 2.63893 0.00045 0.00000 0.00000 0.00001 2.63894 D2 0.50240 0.00086 0.00000 0.02834 0.02836 0.53076 D3 -1.51748 0.00079 0.00000 0.02841 0.02841 -1.48907 D4 -1.54563 0.00062 0.00000 0.03682 0.03688 -1.50875 D5 2.60103 0.00103 0.00000 0.06516 0.06523 2.66625 D6 0.58115 0.00096 0.00000 0.06523 0.06528 0.64642 D7 0.54252 0.00065 0.00000 0.03674 0.03668 0.57920 D8 -1.59401 0.00106 0.00000 0.06508 0.06503 -1.52898 D9 2.66930 0.00099 0.00000 0.06516 0.06507 2.73437 D10 1.01663 -0.00043 0.00000 0.00985 0.00985 1.02647 D11 3.11626 -0.00060 0.00000 0.00982 0.00982 3.12608 D12 -1.07076 -0.00043 0.00000 0.00979 0.00979 -1.06097 D13 -3.13360 0.00027 0.00000 -0.00631 -0.00623 -3.13983 D14 -1.03397 0.00010 0.00000 -0.00634 -0.00626 -1.04023 D15 1.06220 0.00027 0.00000 -0.00636 -0.00628 1.05591 D16 -1.12329 0.00036 0.00000 -0.00455 -0.00463 -1.12792 D17 0.97635 0.00019 0.00000 -0.00458 -0.00466 0.97169 D18 3.07251 0.00036 0.00000 -0.00461 -0.00469 3.06783 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.068177 0.001800 NO RMS Displacement 0.018818 0.001200 NO Predicted change in Energy=-1.964490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.755576 -0.728382 1.177273 2 6 0 0.001246 0.057422 1.075628 3 6 0 1.400224 -0.442665 1.476330 4 6 0 2.533273 0.281679 0.741263 5 1 0 2.505330 1.362925 0.927263 6 1 0 3.516948 -0.084173 1.058065 7 1 0 2.452605 0.131851 -0.342240 8 1 0 1.476963 -1.516189 1.257397 9 1 0 -0.312209 0.925313 1.666259 10 1 0 -0.011636 0.359828 0.020323 11 1 0 1.535154 -0.347768 2.561539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095718 0.000000 3 C 2.195118 1.538762 0.000000 4 C 3.467976 2.563836 1.532579 0.000000 5 H 3.881956 2.827860 2.186982 1.097483 0.000000 6 H 4.322462 3.518596 2.187231 1.096278 1.770472 7 H 3.652581 2.832852 2.178249 1.096784 1.769169 8 H 2.368816 2.164956 1.098306 2.148143 3.075033 9 H 1.780558 1.095598 2.199969 3.060499 2.945531 10 H 1.753904 1.097854 2.181123 2.646210 2.857248 11 H 2.703424 2.173703 1.097675 2.169297 2.557064 6 7 8 9 10 6 H 0.000000 7 H 1.772102 0.000000 8 H 2.500389 2.495347 0.000000 9 H 4.006421 3.508254 3.054380 0.000000 10 H 3.704720 2.501182 2.695500 1.766132 0.000000 11 H 2.501485 3.082804 1.751965 2.415577 3.057945 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4228950 8.3069913 7.3694786 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1402471892 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002711 0.002671 0.009053 Rot= 1.000000 0.000177 -0.000518 -0.000018 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142032616 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000653586 0.001087671 0.003570664 2 6 0.000862791 -0.000687755 -0.003742079 3 6 -0.000313756 -0.002280368 -0.001787370 4 6 0.000099002 0.001858754 0.001978498 5 1 -0.000002632 0.000001692 0.000004275 6 1 -0.000001662 0.000000678 -0.000000554 7 1 0.000002780 0.000006096 -0.000000031 8 1 -0.000002588 0.000003499 -0.000013484 9 1 0.000005422 0.000017750 -0.000016071 10 1 -0.000008031 0.000007633 0.000004698 11 1 0.000012260 -0.000015649 0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003742079 RMS 0.001173628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748347 RMS 0.000659639 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 43 out of 101 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= -1.94D-04 DEPred=-1.96D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.3673D+00 4.6556D-01 Trust test= 9.85D-01 RLast= 1.55D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01318 0.04173 0.04239 0.05323 Eigenvalues --- 0.05396 0.05494 0.07650 0.11198 0.12419 Eigenvalues --- 0.13191 0.14632 0.15464 0.16242 0.16846 Eigenvalues --- 0.22145 0.28770 0.31144 0.33499 0.33613 Eigenvalues --- 0.33930 0.33994 0.34131 0.34408 0.34905 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57718104D-08 EMin= 2.93725860D-03 Quartic linear search produced a step of 0.00647. Iteration 1 RMS(Cart)= 0.00027655 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 0.00000 -0.00000 0.00001 0.00001 2.07061 R2 2.90784 -0.00000 -0.00002 -0.00004 -0.00006 2.90778 R3 2.07038 0.00000 0.00000 0.00001 0.00001 2.07039 R4 2.07464 -0.00000 0.00000 0.00001 0.00001 2.07465 R5 2.89615 0.00000 -0.00000 0.00003 0.00003 2.89619 R6 2.07550 -0.00000 0.00000 0.00001 0.00001 2.07551 R7 2.07430 0.00000 0.00000 -0.00001 -0.00000 2.07430 R8 2.07394 0.00000 0.00000 0.00001 0.00001 2.07396 R9 2.07167 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 R10 2.07262 -0.00000 0.00000 -0.00001 -0.00001 2.07261 A1 1.95060 0.00001 -0.00001 0.00023 0.00022 1.95082 A2 1.89703 -0.00097 0.00015 0.00000 0.00015 1.89718 A3 1.85314 0.00102 -0.00014 -0.00002 -0.00016 1.85298 A4 1.95754 -0.00054 0.00007 -0.00004 0.00003 1.95758 A5 1.92890 0.00055 -0.00008 0.00004 -0.00004 1.92886 A6 1.87197 -0.00001 0.00001 -0.00023 -0.00022 1.87175 A7 1.97539 -0.00001 -0.00000 -0.00006 -0.00006 1.97533 A8 1.90633 -0.00003 -0.00000 -0.00019 -0.00019 1.90614 A9 1.91889 0.00006 -0.00001 0.00029 0.00028 1.91917 A10 1.89094 0.00101 -0.00014 -0.00002 -0.00016 1.89078 A11 1.92031 -0.00100 0.00015 -0.00001 0.00014 1.92045 A12 1.84729 -0.00001 0.00001 -0.00001 -0.00000 1.84729 A13 1.94500 -0.00001 0.00000 -0.00005 -0.00005 1.94495 A14 1.94662 0.00000 -0.00000 0.00002 0.00002 1.94664 A15 1.93358 0.00001 0.00000 0.00003 0.00003 1.93361 A16 1.87827 0.00000 -0.00000 -0.00001 -0.00001 1.87826 A17 1.87563 -0.00000 -0.00000 -0.00001 -0.00001 1.87562 A18 1.88167 -0.00000 -0.00000 0.00002 0.00002 1.88169 D1 2.63894 0.00275 0.00000 0.00000 -0.00000 2.63894 D2 0.53076 0.00149 0.00018 0.00020 0.00038 0.53114 D3 -1.48907 0.00149 0.00018 0.00016 0.00034 -1.48873 D4 -1.50875 0.00110 0.00024 0.00014 0.00038 -1.50837 D5 2.66625 -0.00016 0.00042 0.00034 0.00076 2.66702 D6 0.64642 -0.00016 0.00042 0.00030 0.00072 0.64715 D7 0.57920 0.00111 0.00024 -0.00015 0.00009 0.57929 D8 -1.52898 -0.00015 0.00042 0.00005 0.00047 -1.52851 D9 2.73437 -0.00015 0.00042 0.00001 0.00043 2.73480 D10 1.02647 -0.00045 0.00006 0.00048 0.00054 1.02701 D11 3.12608 -0.00045 0.00006 0.00044 0.00050 3.12658 D12 -1.06097 -0.00044 0.00006 0.00050 0.00056 -1.06041 D13 -3.13983 0.00022 -0.00004 0.00018 0.00014 -3.13969 D14 -1.04023 0.00021 -0.00004 0.00014 0.00010 -1.04012 D15 1.05591 0.00022 -0.00004 0.00020 0.00016 1.05608 D16 -1.12792 0.00023 -0.00003 0.00015 0.00012 -1.12780 D17 0.97169 0.00023 -0.00003 0.00011 0.00008 0.97177 D18 3.06783 0.00023 -0.00003 0.00017 0.00014 3.06797 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.489042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.761 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.692 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.1772 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.1589 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.518 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1818 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2247 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9444 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.3429 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0258 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.842 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4401 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5333 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.786 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6171 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4659 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8115 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 151.2003 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) 30.4103 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) -85.3175 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) -86.4449 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 152.765 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 37.0373 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) 33.1857 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) -87.6043 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 156.6679 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.8125 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.111 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.7891 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.8991 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.6005 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.4993 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.625 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.6736 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.7735 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648241 RMS(Int)= 0.00730904 Iteration 2 RMS(Cart)= 0.00005793 RMS(Int)= 0.00730886 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730886 Iteration 1 RMS(Cart)= 0.00403415 RMS(Int)= 0.00455050 Iteration 2 RMS(Cart)= 0.00251103 RMS(Int)= 0.00505694 Iteration 3 RMS(Cart)= 0.00156312 RMS(Int)= 0.00578937 Iteration 4 RMS(Cart)= 0.00097310 RMS(Int)= 0.00635358 Iteration 5 RMS(Cart)= 0.00060581 RMS(Int)= 0.00673586 Iteration 6 RMS(Cart)= 0.00037716 RMS(Int)= 0.00698380 Iteration 7 RMS(Cart)= 0.00023481 RMS(Int)= 0.00714158 Iteration 8 RMS(Cart)= 0.00014619 RMS(Int)= 0.00724105 Iteration 9 RMS(Cart)= 0.00009102 RMS(Int)= 0.00730343 Iteration 10 RMS(Cart)= 0.00005667 RMS(Int)= 0.00734245 Iteration 11 RMS(Cart)= 0.00003528 RMS(Int)= 0.00736680 Iteration 12 RMS(Cart)= 0.00002196 RMS(Int)= 0.00738199 Iteration 13 RMS(Cart)= 0.00001367 RMS(Int)= 0.00739145 Iteration 14 RMS(Cart)= 0.00000851 RMS(Int)= 0.00739735 Iteration 15 RMS(Cart)= 0.00000530 RMS(Int)= 0.00740102 Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.00740331 Iteration 17 RMS(Cart)= 0.00000205 RMS(Int)= 0.00740474 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00740562 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00740617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.764909 -0.716640 1.210971 2 6 0 0.001797 0.052481 1.064565 3 6 0 1.399520 -0.452007 1.464005 4 6 0 2.534871 0.284859 0.745049 5 1 0 2.498661 1.364427 0.939264 6 1 0 3.517809 -0.077557 1.068025 7 1 0 2.465035 0.143121 -0.340294 8 1 0 1.467722 -1.528282 1.255938 9 1 0 -0.293087 0.926290 1.656075 10 1 0 -0.026491 0.349899 0.008127 11 1 0 1.541394 -0.346750 2.547375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095820 0.000000 3 C 2.195179 1.538730 0.000000 4 C 3.479746 2.563699 1.532609 0.000000 5 H 3.880149 2.823337 2.186983 1.097496 0.000000 6 H 4.332497 3.518417 2.187272 1.096278 1.770469 7 H 3.684854 2.837143 2.178300 1.096785 1.769177 8 H 2.376011 2.164341 1.098322 2.165016 3.087213 9 H 1.766339 1.095620 2.191236 3.039531 2.915414 10 H 1.769067 1.097870 2.190010 2.666057 2.876226 11 H 2.691064 2.174504 1.097679 2.152744 2.535845 6 7 8 9 10 6 H 0.000000 7 H 1.772115 0.000000 8 H 2.518485 2.517176 0.000000 9 H 3.984526 3.493720 3.047209 0.000000 10 H 3.723999 2.524254 2.705046 1.766078 0.000000 11 H 2.483377 3.071110 1.751929 2.404239 3.064533 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4450968 8.3060084 7.3648423 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1329677368 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.18D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004764 -0.000273 -0.012174 Rot= 0.999998 -0.001467 0.001046 -0.000452 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142297010 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000052825 0.000314566 0.001017078 2 6 0.000240038 0.000691105 0.000528664 3 6 -0.000129313 -0.000389700 -0.000403265 4 6 -0.000115518 -0.000024403 -0.000048126 5 1 -0.000316617 -0.000206335 0.000206022 6 1 -0.000024684 -0.000021092 -0.000033465 7 1 0.000312023 0.000210679 -0.000219657 8 1 0.001530975 0.000554065 -0.001097237 9 1 0.000311987 0.001251830 -0.000663505 10 1 -0.000147318 -0.001457906 0.000158464 11 1 -0.001608747 -0.000922809 0.000555027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608747 RMS 0.000664130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155110 RMS 0.000549173 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01316 0.04161 0.04267 0.05325 Eigenvalues --- 0.05397 0.05488 0.07650 0.11191 0.12428 Eigenvalues --- 0.13197 0.14633 0.15462 0.16243 0.16834 Eigenvalues --- 0.22136 0.28776 0.31124 0.33499 0.33615 Eigenvalues --- 0.33933 0.33994 0.34132 0.34408 0.34909 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.70558267D-04 EMin= 2.93727057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01835268 RMS(Int)= 0.00032710 Iteration 2 RMS(Cart)= 0.00029900 RMS(Int)= 0.00007083 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007083 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 -0.00005 0.00000 -0.00002 -0.00002 2.07078 R2 2.90778 -0.00033 0.00000 -0.00268 -0.00268 2.90510 R3 2.07042 0.00056 0.00000 0.00029 0.00029 2.07071 R4 2.07467 -0.00054 0.00000 0.00005 0.00005 2.07472 R5 2.89621 -0.00008 0.00000 -0.00022 -0.00022 2.89599 R6 2.07553 -0.00024 0.00000 0.00017 0.00017 2.07570 R7 2.07431 0.00025 0.00000 0.00024 0.00024 2.07455 R8 2.07397 -0.00016 0.00000 -0.00002 -0.00002 2.07395 R9 2.07167 -0.00003 0.00000 -0.00004 -0.00004 2.07162 R10 2.07262 0.00017 0.00000 0.00004 0.00004 2.07266 A1 1.95061 -0.00013 0.00000 -0.00058 -0.00077 1.94984 A2 1.87479 0.00006 0.00000 0.02239 0.02223 1.89702 A3 1.87619 0.00009 0.00000 -0.02095 -0.02114 1.85505 A4 1.94531 0.00028 0.00000 0.01074 0.01068 1.95599 A5 1.94123 -0.00034 0.00000 -0.01235 -0.01242 1.92881 A6 1.87184 0.00006 0.00000 0.00084 0.00089 1.87273 A7 1.97523 -0.00023 0.00000 -0.00041 -0.00052 1.97472 A8 1.90552 0.00116 0.00000 0.00029 0.00016 1.90568 A9 1.92002 -0.00106 0.00000 -0.00185 -0.00197 1.91806 A10 1.91375 -0.00086 0.00000 -0.02141 -0.02139 1.89236 A11 1.89773 0.00100 0.00000 0.02269 0.02272 1.92045 A12 1.84721 0.00000 0.00000 0.00066 0.00080 1.84801 A13 1.94495 -0.00070 0.00000 -0.00016 -0.00016 1.94478 A14 1.94664 -0.00000 0.00000 -0.00002 -0.00002 1.94663 A15 1.93361 0.00070 0.00000 0.00027 0.00027 1.93389 A16 1.87825 0.00025 0.00000 0.00002 0.00002 1.87828 A17 1.87563 -0.00000 0.00000 -0.00001 -0.00001 1.87562 A18 1.88169 -0.00024 0.00000 -0.00011 -0.00011 1.88158 D1 2.70176 0.00041 0.00000 0.00000 0.00001 2.70177 D2 0.56510 0.00084 0.00000 0.02758 0.02759 0.59269 D3 -1.45481 0.00077 0.00000 0.02765 0.02764 -1.42717 D4 -1.48331 0.00060 0.00000 0.03563 0.03568 -1.44763 D5 2.66321 0.00102 0.00000 0.06320 0.06327 2.72648 D6 0.64330 0.00095 0.00000 0.06328 0.06332 0.70662 D7 0.60467 0.00062 0.00000 0.03558 0.03552 0.64019 D8 -1.53200 0.00104 0.00000 0.06315 0.06310 -1.46890 D9 2.73128 0.00098 0.00000 0.06323 0.06315 2.79443 D10 1.01657 -0.00043 0.00000 0.01035 0.01035 1.02692 D11 3.11613 -0.00060 0.00000 0.01026 0.01026 3.12639 D12 -1.07086 -0.00043 0.00000 0.01030 0.01029 -1.06056 D13 -3.13454 0.00027 0.00000 -0.00518 -0.00511 -3.13965 D14 -1.03498 0.00010 0.00000 -0.00528 -0.00520 -1.04018 D15 1.06122 0.00027 0.00000 -0.00524 -0.00517 1.05605 D16 -1.12249 0.00036 0.00000 -0.00344 -0.00351 -1.12600 D17 0.97707 0.00019 0.00000 -0.00353 -0.00361 0.97347 D18 3.07327 0.00036 0.00000 -0.00350 -0.00357 3.06970 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.066697 0.001800 NO RMS Displacement 0.018363 0.001200 NO Predicted change in Energy=-1.894632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.763711 -0.713459 1.222467 2 6 0 0.002379 0.055740 1.073351 3 6 0 1.399466 -0.448407 1.469982 4 6 0 2.532953 0.287669 0.747530 5 1 0 2.503326 1.366047 0.949260 6 1 0 3.516451 -0.081589 1.060828 7 1 0 2.454641 0.153620 -0.338233 8 1 0 1.476621 -1.518980 1.236669 9 1 0 -0.286276 0.952108 1.633642 10 1 0 -0.024733 0.314605 0.006755 11 1 0 1.531204 -0.367514 2.556850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095808 0.000000 3 C 2.193364 1.537313 0.000000 4 C 3.477903 2.561982 1.532494 0.000000 5 H 3.882334 2.826135 2.186756 1.097484 0.000000 6 H 4.329570 3.516777 2.187142 1.096256 1.770458 7 H 3.680407 2.831208 2.178411 1.096805 1.769177 8 H 2.380788 2.163286 1.098414 2.149203 3.075728 9 H 1.780764 1.095775 2.197715 3.028981 2.902000 10 H 1.755266 1.097894 2.179808 2.662936 2.895674 11 H 2.677104 2.171916 1.097807 2.169425 2.556286 6 7 8 9 10 6 H 0.000000 7 H 1.772043 0.000000 8 H 2.501583 2.496884 0.000000 9 H 3.982132 3.469654 3.061318 0.000000 10 H 3.715915 2.508431 2.669978 1.766798 0.000000 11 H 2.502207 3.083151 1.752635 2.428363 3.064181 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4249974 8.3174719 7.3777141 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1644903767 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002482 0.002819 0.008657 Rot= 1.000000 0.000188 -0.000486 0.000014 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142483736 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000545482 0.001197547 0.003378524 2 6 0.000714463 -0.000853128 -0.003528724 3 6 -0.000262540 -0.002116989 -0.001749268 4 6 0.000088034 0.001749220 0.001920699 5 1 -0.000002445 0.000001862 0.000004472 6 1 -0.000001952 0.000000313 -0.000001317 7 1 0.000001561 0.000006348 -0.000000585 8 1 0.000003691 0.000005727 -0.000010707 9 1 0.000001341 0.000014402 -0.000018135 10 1 -0.000010975 0.000008263 0.000006865 11 1 0.000014305 -0.000013566 -0.000001824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528724 RMS 0.001117421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629238 RMS 0.000631188 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 44 out of 101 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= -1.87D-04 DEPred=-1.89D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.3673D+00 4.5175D-01 Trust test= 9.86D-01 RLast= 1.51D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01340 0.04177 0.04242 0.05325 Eigenvalues --- 0.05396 0.05498 0.07651 0.11212 0.12419 Eigenvalues --- 0.13191 0.14632 0.15463 0.16223 0.16844 Eigenvalues --- 0.22142 0.28772 0.31145 0.33499 0.33614 Eigenvalues --- 0.33926 0.33994 0.34131 0.34408 0.34905 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.47341443D-08 EMin= 2.93749105D-03 Quartic linear search produced a step of 0.00562. Iteration 1 RMS(Cart)= 0.00031681 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07078 0.00000 -0.00000 0.00000 0.00000 2.07078 R2 2.90510 0.00002 -0.00002 0.00002 0.00000 2.90510 R3 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 R4 2.07472 -0.00000 0.00000 -0.00000 0.00000 2.07472 R5 2.89599 0.00000 -0.00000 0.00003 0.00003 2.89602 R6 2.07570 -0.00000 0.00000 0.00001 0.00001 2.07571 R7 2.07455 -0.00000 0.00000 -0.00001 -0.00001 2.07454 R8 2.07395 0.00000 -0.00000 0.00001 0.00001 2.07396 R9 2.07162 -0.00000 -0.00000 -0.00000 -0.00000 2.07162 R10 2.07266 -0.00000 0.00000 -0.00001 -0.00001 2.07265 A1 1.94984 0.00001 -0.00000 0.00020 0.00019 1.95003 A2 1.89702 -0.00093 0.00012 -0.00002 0.00010 1.89712 A3 1.85505 0.00097 -0.00012 -0.00003 -0.00015 1.85490 A4 1.95599 -0.00051 0.00006 -0.00000 0.00006 1.95604 A5 1.92881 0.00053 -0.00007 0.00006 -0.00001 1.92880 A6 1.87273 -0.00001 0.00000 -0.00022 -0.00022 1.87251 A7 1.97472 -0.00001 -0.00000 -0.00008 -0.00008 1.97463 A8 1.90568 -0.00002 0.00000 -0.00013 -0.00013 1.90555 A9 1.91806 0.00006 -0.00001 0.00028 0.00027 1.91833 A10 1.89236 0.00096 -0.00012 -0.00005 -0.00017 1.89219 A11 1.92045 -0.00095 0.00013 -0.00003 0.00010 1.92056 A12 1.84801 -0.00001 0.00000 -0.00000 0.00000 1.84802 A13 1.94478 -0.00001 -0.00000 -0.00005 -0.00005 1.94474 A14 1.94663 0.00000 -0.00000 0.00002 0.00002 1.94664 A15 1.93389 0.00001 0.00000 0.00003 0.00003 1.93391 A16 1.87828 0.00000 0.00000 -0.00001 -0.00001 1.87827 A17 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A18 1.88158 -0.00000 -0.00000 0.00002 0.00002 1.88160 D1 2.70177 0.00263 0.00000 0.00000 -0.00000 2.70177 D2 0.59269 0.00143 0.00015 0.00020 0.00036 0.59305 D3 -1.42717 0.00142 0.00016 0.00012 0.00028 -1.42689 D4 -1.44763 0.00105 0.00020 0.00011 0.00031 -1.44732 D5 2.72648 -0.00015 0.00036 0.00031 0.00067 2.72715 D6 0.70662 -0.00015 0.00036 0.00023 0.00059 0.70721 D7 0.64019 0.00106 0.00020 -0.00013 0.00007 0.64025 D8 -1.46890 -0.00014 0.00035 0.00007 0.00042 -1.46847 D9 2.79443 -0.00015 0.00035 -0.00001 0.00035 2.79477 D10 1.02692 -0.00043 0.00006 0.00063 0.00069 1.02761 D11 3.12639 -0.00043 0.00006 0.00059 0.00065 3.12704 D12 -1.06056 -0.00043 0.00006 0.00065 0.00071 -1.05985 D13 -3.13965 0.00021 -0.00003 0.00038 0.00035 -3.13930 D14 -1.04018 0.00021 -0.00003 0.00034 0.00031 -1.03986 D15 1.05605 0.00021 -0.00003 0.00040 0.00038 1.05643 D16 -1.12600 0.00022 -0.00002 0.00033 0.00031 -1.12569 D17 0.97347 0.00022 -0.00002 0.00030 0.00028 0.97375 D18 3.06970 0.00022 -0.00002 0.00036 0.00034 3.07004 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.403541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5373 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7177 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.691 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.2866 -DE/DX = 0.001 ! ! A4 A(3,2,9) 112.0699 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.5126 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.2993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.143 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.1875 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8966 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.4242 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0339 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8834 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.428 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5335 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8035 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6174 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.465 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8064 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 154.8003 -DE/DX = 0.0026 ! ! D2 D(1,2,3,8) 33.9587 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) -81.7707 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) -82.9429 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) 156.2156 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 40.4861 -DE/DX = -0.0002 ! ! D7 D(10,2,3,4) 36.6799 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) -84.1617 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 160.1089 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.8383 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.1289 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.7658 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.8885 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.5978 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.5075 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.515 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.7757 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.8809 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648597 RMS(Int)= 0.00730997 Iteration 2 RMS(Cart)= 0.00005819 RMS(Int)= 0.00730979 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00730979 Iteration 1 RMS(Cart)= 0.00403752 RMS(Int)= 0.00455216 Iteration 2 RMS(Cart)= 0.00251381 RMS(Int)= 0.00505870 Iteration 3 RMS(Cart)= 0.00156525 RMS(Int)= 0.00579151 Iteration 4 RMS(Cart)= 0.00097467 RMS(Int)= 0.00635616 Iteration 5 RMS(Cart)= 0.00060694 RMS(Int)= 0.00673885 Iteration 6 RMS(Cart)= 0.00037795 RMS(Int)= 0.00698711 Iteration 7 RMS(Cart)= 0.00023536 RMS(Int)= 0.00714514 Iteration 8 RMS(Cart)= 0.00014657 RMS(Int)= 0.00724479 Iteration 9 RMS(Cart)= 0.00009127 RMS(Int)= 0.00730730 Iteration 10 RMS(Cart)= 0.00005684 RMS(Int)= 0.00734641 Iteration 11 RMS(Cart)= 0.00003540 RMS(Int)= 0.00737082 Iteration 12 RMS(Cart)= 0.00002204 RMS(Int)= 0.00738605 Iteration 13 RMS(Cart)= 0.00001373 RMS(Int)= 0.00739555 Iteration 14 RMS(Cart)= 0.00000855 RMS(Int)= 0.00740146 Iteration 15 RMS(Cart)= 0.00000532 RMS(Int)= 0.00740515 Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.00740744 Iteration 17 RMS(Cart)= 0.00000206 RMS(Int)= 0.00740887 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00740976 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00741032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771808 -0.700246 1.255803 2 6 0 0.002837 0.050420 1.062318 3 6 0 1.398833 -0.457783 1.457621 4 6 0 2.534353 0.290818 0.751356 5 1 0 2.496275 1.367373 0.961308 6 1 0 3.517207 -0.074931 1.070735 7 1 0 2.466749 0.164931 -0.336103 8 1 0 1.467702 -1.531256 1.235244 9 1 0 -0.267297 0.952347 1.622962 10 1 0 -0.040085 0.304486 -0.004924 11 1 0 1.537557 -0.366319 2.542781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095907 0.000000 3 C 2.193446 1.537316 0.000000 4 C 3.488177 2.561847 1.532520 0.000000 5 H 3.878421 2.821667 2.186755 1.097497 0.000000 6 H 4.338308 3.516615 2.187181 1.096256 1.770456 7 H 3.710923 2.835412 2.178454 1.096807 1.769185 8 H 2.388809 2.162737 1.098426 2.166067 3.087888 9 H 1.766466 1.095794 2.189017 3.007750 2.871823 10 H 1.770406 1.097905 2.188738 2.683259 2.914868 11 H 2.664768 2.172742 1.097808 2.152820 2.534933 6 7 8 9 10 6 H 0.000000 7 H 1.772058 0.000000 8 H 2.519606 2.518785 0.000000 9 H 3.960142 3.454413 3.054314 0.000000 10 H 3.735682 2.532464 2.679811 1.766737 0.000000 11 H 2.484118 3.071417 1.752602 2.417115 3.070787 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4436525 8.3167360 7.3735276 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1576687465 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004663 -0.000612 -0.012140 Rot= 0.999998 -0.001465 0.001042 -0.000486 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142727041 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011398 0.000294867 0.000832477 2 6 0.000193076 0.000705134 0.000702849 3 6 -0.000115314 -0.000285120 -0.000321118 4 6 -0.000111698 -0.000112464 -0.000147654 5 1 -0.000320634 -0.000213747 0.000203673 6 1 -0.000023654 -0.000025566 -0.000038102 7 1 0.000316326 0.000215739 -0.000219372 8 1 0.001541212 0.000562588 -0.001065995 9 1 0.000315929 0.001212777 -0.000710236 10 1 -0.000168028 -0.001429560 0.000228293 11 1 -0.001615816 -0.000924647 0.000535185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615816 RMS 0.000656439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163281 RMS 0.000544037 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01338 0.04165 0.04271 0.05327 Eigenvalues --- 0.05396 0.05491 0.07651 0.11205 0.12428 Eigenvalues --- 0.13197 0.14633 0.15462 0.16224 0.16831 Eigenvalues --- 0.22132 0.28777 0.31124 0.33499 0.33615 Eigenvalues --- 0.33929 0.33994 0.34132 0.34408 0.34909 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.58147138D-04 EMin= 2.93747616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01792549 RMS(Int)= 0.00030954 Iteration 2 RMS(Cart)= 0.00028306 RMS(Int)= 0.00006678 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006678 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 -0.00005 0.00000 -0.00002 -0.00002 2.07094 R2 2.90511 -0.00031 0.00000 -0.00252 -0.00252 2.90259 R3 2.07075 0.00056 0.00000 0.00033 0.00033 2.07108 R4 2.07474 -0.00055 0.00000 -0.00002 -0.00002 2.07472 R5 2.89604 -0.00008 0.00000 -0.00021 -0.00021 2.89583 R6 2.07572 -0.00024 0.00000 0.00014 0.00014 2.07587 R7 2.07456 0.00025 0.00000 0.00025 0.00025 2.07480 R8 2.07397 -0.00016 0.00000 -0.00004 -0.00004 2.07392 R9 2.07162 -0.00002 0.00000 -0.00004 -0.00004 2.07158 R10 2.07267 0.00017 0.00000 0.00006 0.00006 2.07273 A1 1.94985 -0.00012 0.00000 -0.00057 -0.00075 1.94910 A2 1.87466 0.00011 0.00000 0.02173 0.02158 1.89624 A3 1.87811 0.00004 0.00000 -0.02032 -0.02050 1.85761 A4 1.94377 0.00029 0.00000 0.01042 0.01036 1.95413 A5 1.94116 -0.00036 0.00000 -0.01191 -0.01198 1.92918 A6 1.87259 0.00005 0.00000 0.00080 0.00085 1.87344 A7 1.97453 -0.00022 0.00000 -0.00036 -0.00047 1.97406 A8 1.90492 0.00116 0.00000 0.00054 0.00041 1.90534 A9 1.91918 -0.00108 0.00000 -0.00202 -0.00213 1.91705 A10 1.91519 -0.00092 0.00000 -0.02101 -0.02099 1.89420 A11 1.89781 0.00105 0.00000 0.02222 0.02225 1.92006 A12 1.84795 -0.00000 0.00000 0.00063 0.00076 1.84870 A13 1.94474 -0.00071 0.00000 -0.00034 -0.00034 1.94440 A14 1.94665 -0.00000 0.00000 -0.00002 -0.00002 1.94662 A15 1.93391 0.00071 0.00000 0.00045 0.00045 1.93437 A16 1.87826 0.00025 0.00000 0.00008 0.00008 1.87834 A17 1.87561 -0.00000 0.00000 -0.00001 -0.00001 1.87560 A18 1.88160 -0.00024 0.00000 -0.00017 -0.00017 1.88143 D1 2.76460 0.00028 0.00000 0.00000 0.00001 2.76461 D2 0.62700 0.00076 0.00000 0.02684 0.02686 0.65386 D3 -1.39298 0.00070 0.00000 0.02692 0.02691 -1.36607 D4 -1.42223 0.00054 0.00000 0.03448 0.03453 -1.38769 D5 2.72336 0.00102 0.00000 0.06132 0.06138 2.78474 D6 0.70338 0.00096 0.00000 0.06140 0.06143 0.76482 D7 0.66563 0.00056 0.00000 0.03448 0.03442 0.70005 D8 -1.47196 0.00104 0.00000 0.06132 0.06127 -1.41070 D9 2.79124 0.00098 0.00000 0.06139 0.06132 2.85256 D10 1.01717 -0.00041 0.00000 0.01086 0.01086 1.02803 D11 3.11660 -0.00058 0.00000 0.01072 0.01071 3.12732 D12 -1.07029 -0.00041 0.00000 0.01079 0.01079 -1.05950 D13 -3.13414 0.00027 0.00000 -0.00403 -0.00396 -3.13811 D14 -1.03472 0.00010 0.00000 -0.00418 -0.00411 -1.03882 D15 1.06158 0.00027 0.00000 -0.00410 -0.00403 1.05755 D16 -1.12039 0.00035 0.00000 -0.00235 -0.00243 -1.12281 D17 0.97904 0.00018 0.00000 -0.00250 -0.00257 0.97647 D18 3.07533 0.00035 0.00000 -0.00242 -0.00249 3.07284 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.065130 0.001800 NO RMS Displacement 0.017935 0.001200 NO Predicted change in Energy=-1.828877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.770608 -0.696685 1.266839 2 6 0 0.003444 0.053875 1.070659 3 6 0 1.398759 -0.454124 1.463443 4 6 0 2.532684 0.293445 0.753774 5 1 0 2.501487 1.368628 0.971620 6 1 0 3.515990 -0.079461 1.063262 7 1 0 2.456637 0.175652 -0.334067 8 1 0 1.476516 -1.521762 1.216845 9 1 0 -0.260889 0.976456 1.599925 10 1 0 -0.039013 0.270021 -0.004911 11 1 0 1.527315 -0.386204 2.551712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095894 0.000000 3 C 2.191722 1.535985 0.000000 4 C 3.486450 2.560248 1.532409 0.000000 5 H 3.880629 2.824643 2.186395 1.097473 0.000000 6 H 4.335589 3.515084 2.187049 1.096235 1.770473 7 H 3.706614 2.829531 2.178707 1.096839 1.769186 8 H 2.394330 2.161931 1.098502 2.150558 3.076533 9 H 1.780495 1.095970 2.195363 2.997754 2.859946 10 H 1.757014 1.097895 2.178908 2.681377 2.935080 11 H 2.650991 2.170109 1.097939 2.169164 2.554435 6 7 8 9 10 6 H 0.000000 7 H 1.771959 0.000000 8 H 2.502653 2.499436 0.000000 9 H 3.958255 3.430242 3.066988 0.000000 10 H 3.728428 2.519032 2.645751 1.767421 0.000000 11 H 2.502879 3.083349 1.753266 2.441397 3.069257 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4272572 8.3272491 7.3852336 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1868061795 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.20D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002253 0.002949 0.008254 Rot= 1.000000 0.000198 -0.000454 0.000043 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142907429 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000427484 0.001244941 0.003068915 2 6 0.000552073 -0.000962898 -0.003192365 3 6 -0.000206135 -0.001890360 -0.001646637 4 6 0.000075211 0.001584755 0.001793548 5 1 -0.000002769 0.000001754 0.000004682 6 1 -0.000001808 0.000000438 -0.000002311 7 1 0.000000672 0.000006253 -0.000000959 8 1 0.000009577 0.000007867 -0.000008701 9 1 -0.000000497 0.000011244 -0.000019822 10 1 -0.000013412 0.000008224 0.000008435 11 1 0.000014572 -0.000012217 -0.000004784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192365 RMS 0.001024500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421454 RMS 0.000581448 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 45 out of 101 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= -1.80D-04 DEPred=-1.83D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.3673D+00 4.3867D-01 Trust test= 9.86D-01 RLast= 1.46D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01361 0.04181 0.04246 0.05327 Eigenvalues --- 0.05396 0.05501 0.07651 0.11223 0.12419 Eigenvalues --- 0.13192 0.14632 0.15463 0.16203 0.16841 Eigenvalues --- 0.22137 0.28774 0.31149 0.33499 0.33614 Eigenvalues --- 0.33922 0.33994 0.34130 0.34409 0.34905 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.62926074D-08 EMin= 2.93745943D-03 Quartic linear search produced a step of 0.00535. Iteration 1 RMS(Cart)= 0.00034482 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07094 -0.00000 -0.00000 -0.00000 -0.00000 2.07094 R2 2.90259 0.00003 -0.00001 0.00008 0.00006 2.90265 R3 2.07108 0.00000 0.00000 -0.00000 0.00000 2.07108 R4 2.07472 -0.00001 -0.00000 -0.00001 -0.00001 2.07471 R5 2.89583 -0.00000 -0.00000 0.00002 0.00002 2.89585 R6 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 R7 2.07480 -0.00000 0.00000 -0.00002 -0.00002 2.07479 R8 2.07392 0.00000 -0.00000 0.00001 0.00001 2.07394 R9 2.07158 -0.00000 -0.00000 -0.00000 -0.00000 2.07158 R10 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07272 A1 1.94910 0.00001 -0.00000 0.00017 0.00016 1.94926 A2 1.89624 -0.00086 0.00012 -0.00003 0.00008 1.89632 A3 1.85761 0.00089 -0.00011 -0.00003 -0.00014 1.85746 A4 1.95413 -0.00047 0.00006 0.00001 0.00007 1.95419 A5 1.92918 0.00049 -0.00006 0.00008 0.00001 1.92920 A6 1.87344 -0.00001 0.00000 -0.00021 -0.00021 1.87323 A7 1.97406 -0.00002 -0.00000 -0.00010 -0.00010 1.97396 A8 1.90534 -0.00002 0.00000 -0.00008 -0.00008 1.90526 A9 1.91705 0.00006 -0.00001 0.00027 0.00026 1.91731 A10 1.89420 0.00089 -0.00011 -0.00006 -0.00017 1.89402 A11 1.92006 -0.00088 0.00012 -0.00003 0.00009 1.92015 A12 1.84870 -0.00001 0.00000 0.00000 0.00001 1.84871 A13 1.94440 -0.00001 -0.00000 -0.00004 -0.00005 1.94435 A14 1.94662 0.00000 -0.00000 0.00003 0.00003 1.94665 A15 1.93437 0.00001 0.00000 0.00002 0.00002 1.93438 A16 1.87834 0.00000 0.00000 -0.00001 -0.00001 1.87833 A17 1.87560 -0.00000 -0.00000 -0.00001 -0.00001 1.87559 A18 1.88143 -0.00000 -0.00000 0.00002 0.00002 1.88145 D1 2.76461 0.00242 0.00000 0.00000 -0.00000 2.76460 D2 0.65386 0.00132 0.00014 0.00020 0.00034 0.65420 D3 -1.36607 0.00131 0.00014 0.00009 0.00023 -1.36584 D4 -1.38769 0.00097 0.00018 0.00009 0.00027 -1.38742 D5 2.78474 -0.00013 0.00033 0.00029 0.00062 2.78536 D6 0.76482 -0.00014 0.00033 0.00018 0.00051 0.76532 D7 0.70005 0.00098 0.00018 -0.00012 0.00006 0.70011 D8 -1.41070 -0.00013 0.00033 0.00008 0.00041 -1.41029 D9 2.85256 -0.00014 0.00033 -0.00003 0.00030 2.85286 D10 1.02803 -0.00039 0.00006 0.00070 0.00076 1.02879 D11 3.12732 -0.00040 0.00006 0.00067 0.00073 3.12805 D12 -1.05950 -0.00039 0.00006 0.00073 0.00079 -1.05871 D13 -3.13811 0.00020 -0.00002 0.00049 0.00047 -3.13764 D14 -1.03882 0.00019 -0.00002 0.00047 0.00045 -1.03838 D15 1.05755 0.00020 -0.00002 0.00052 0.00050 1.05805 D16 -1.12281 0.00020 -0.00001 0.00044 0.00043 -1.12239 D17 0.97647 0.00020 -0.00001 0.00042 0.00040 0.97687 D18 3.07284 0.00020 -0.00001 0.00047 0.00046 3.07330 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.663073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 -DE/DX = 0.0 ! ! R2 R(2,3) 1.536 -DE/DX = 0.0 ! ! R3 R(2,9) 1.096 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6751 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.6465 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.433 -DE/DX = 0.0009 ! ! A4 A(3,2,9) 111.9633 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 110.534 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.3403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1055 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.1678 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8388 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.5296 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 110.0115 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.9229 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4058 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5334 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.831 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.621 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4642 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.798 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 158.4003 -DE/DX = 0.0024 ! ! D2 D(1,2,3,8) 37.4634 -DE/DX = 0.0013 ! ! D3 D(1,2,3,11) -78.27 -DE/DX = 0.0013 ! ! D4 D(9,2,3,4) -79.509 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) 159.5541 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 43.8207 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 40.1099 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) -80.827 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 163.4396 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9019 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.182 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.7048 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.8002 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.5202 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.593 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.3324 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.9476 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.0608 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648896 RMS(Int)= 0.00731089 Iteration 2 RMS(Cart)= 0.00005842 RMS(Int)= 0.00731071 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731071 Iteration 1 RMS(Cart)= 0.00404050 RMS(Int)= 0.00455376 Iteration 2 RMS(Cart)= 0.00251633 RMS(Int)= 0.00506040 Iteration 3 RMS(Cart)= 0.00156721 RMS(Int)= 0.00579357 Iteration 4 RMS(Cart)= 0.00097612 RMS(Int)= 0.00635865 Iteration 5 RMS(Cart)= 0.00060798 RMS(Int)= 0.00674173 Iteration 6 RMS(Cart)= 0.00037869 RMS(Int)= 0.00699030 Iteration 7 RMS(Cart)= 0.00023587 RMS(Int)= 0.00714857 Iteration 8 RMS(Cart)= 0.00014692 RMS(Int)= 0.00724839 Iteration 9 RMS(Cart)= 0.00009151 RMS(Int)= 0.00731102 Iteration 10 RMS(Cart)= 0.00005700 RMS(Int)= 0.00735021 Iteration 11 RMS(Cart)= 0.00003550 RMS(Int)= 0.00737468 Iteration 12 RMS(Cart)= 0.00002211 RMS(Int)= 0.00738995 Iteration 13 RMS(Cart)= 0.00001377 RMS(Int)= 0.00739947 Iteration 14 RMS(Cart)= 0.00000858 RMS(Int)= 0.00740541 Iteration 15 RMS(Cart)= 0.00000534 RMS(Int)= 0.00740911 Iteration 16 RMS(Cart)= 0.00000333 RMS(Int)= 0.00741141 Iteration 17 RMS(Cart)= 0.00000207 RMS(Int)= 0.00741285 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00741374 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00741430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.777459 -0.682015 1.299730 2 6 0 0.003810 0.048187 1.059694 3 6 0 1.398200 -0.463543 1.451053 4 6 0 2.533878 0.296564 0.757640 5 1 0 2.494010 1.369780 0.983677 6 1 0 3.516643 -0.072716 1.073132 7 1 0 2.468425 0.186965 -0.331748 8 1 0 1.467899 -1.534216 1.215418 9 1 0 -0.242046 0.975973 1.588799 10 1 0 -0.054824 0.259742 -0.016036 11 1 0 1.533786 -0.384882 2.537742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095990 0.000000 3 C 2.191831 1.536018 0.000000 4 C 3.495202 2.560112 1.532433 0.000000 5 H 3.874566 2.820192 2.186392 1.097486 0.000000 6 H 4.343030 3.514939 2.187092 1.096235 1.770474 7 H 3.735320 2.833672 2.178743 1.096842 1.769195 8 H 2.403120 2.161436 1.098509 2.167401 3.088657 9 H 1.766112 1.095985 2.186684 2.976270 2.829710 10 H 1.772103 1.097902 2.187868 2.702093 2.954347 11 H 2.638715 2.170945 1.097937 2.152514 2.532980 6 7 8 9 10 6 H 0.000000 7 H 1.771972 0.000000 8 H 2.520631 2.521357 0.000000 9 H 3.936167 3.414336 3.060126 0.000000 10 H 3.748625 2.543964 2.655833 1.767352 0.000000 11 H 2.484804 3.071569 1.753240 2.430226 3.075874 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4421630 8.3267707 7.3815802 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1806216209 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004547 -0.000940 -0.012076 Rot= 0.999998 -0.001464 0.001035 -0.000519 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143115205 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032447 0.000212545 0.000542299 2 6 0.000129879 0.000773196 0.000984036 3 6 -0.000093591 -0.000119330 -0.000173075 4 6 -0.000104002 -0.000253905 -0.000314442 5 1 -0.000324564 -0.000221299 0.000201009 6 1 -0.000021807 -0.000029350 -0.000042519 7 1 0.000320552 0.000220847 -0.000218281 8 1 0.001551637 0.000570409 -0.001034318 9 1 0.000317954 0.001174131 -0.000756134 10 1 -0.000187424 -0.001398065 0.000295160 11 1 -0.001621079 -0.000929180 0.000516265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621079 RMS 0.000656813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170533 RMS 0.000539564 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01359 0.04168 0.04275 0.05330 Eigenvalues --- 0.05396 0.05494 0.07651 0.11215 0.12429 Eigenvalues --- 0.13198 0.14633 0.15461 0.16204 0.16828 Eigenvalues --- 0.22127 0.28779 0.31128 0.33499 0.33616 Eigenvalues --- 0.33925 0.33994 0.34131 0.34409 0.34909 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.46872211D-04 EMin= 2.93741876D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01753281 RMS(Int)= 0.00029373 Iteration 2 RMS(Cart)= 0.00026876 RMS(Int)= 0.00006314 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006314 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07112 -0.00005 0.00000 -0.00003 -0.00003 2.07109 R2 2.90265 -0.00028 0.00000 -0.00228 -0.00228 2.90037 R3 2.07111 0.00056 0.00000 0.00036 0.00036 2.07147 R4 2.07473 -0.00055 0.00000 -0.00009 -0.00009 2.07465 R5 2.89588 -0.00007 0.00000 -0.00020 -0.00020 2.89568 R6 2.07588 -0.00024 0.00000 0.00011 0.00011 2.07599 R7 2.07480 0.00024 0.00000 0.00025 0.00025 2.07505 R8 2.07395 -0.00016 0.00000 -0.00007 -0.00007 2.07388 R9 2.07158 -0.00002 0.00000 -0.00004 -0.00004 2.07155 R10 2.07273 0.00018 0.00000 0.00008 0.00008 2.07281 A1 1.94911 -0.00011 0.00000 -0.00054 -0.00070 1.94840 A2 1.87377 0.00018 0.00000 0.02112 0.02098 1.89475 A3 1.88063 -0.00005 0.00000 -0.01975 -0.01992 1.86071 A4 1.94192 0.00033 0.00000 0.01013 0.01007 1.95199 A5 1.94155 -0.00039 0.00000 -0.01147 -0.01154 1.93001 A6 1.87331 0.00004 0.00000 0.00074 0.00079 1.87410 A7 1.97385 -0.00020 0.00000 -0.00029 -0.00039 1.97345 A8 1.90462 0.00117 0.00000 0.00081 0.00069 1.90531 A9 1.91815 -0.00109 0.00000 -0.00217 -0.00228 1.91588 A10 1.91703 -0.00101 0.00000 -0.02067 -0.02065 1.89639 A11 1.89737 0.00113 0.00000 0.02177 0.02180 1.91918 A12 1.84866 -0.00000 0.00000 0.00056 0.00068 1.84934 A13 1.94435 -0.00072 0.00000 -0.00050 -0.00050 1.94385 A14 1.94666 -0.00000 0.00000 -0.00003 -0.00003 1.94662 A15 1.93438 0.00072 0.00000 0.00062 0.00062 1.93500 A16 1.87833 0.00025 0.00000 0.00014 0.00014 1.87846 A17 1.87560 -0.00000 0.00000 -0.00001 -0.00001 1.87559 A18 1.88145 -0.00025 0.00000 -0.00022 -0.00022 1.88123 D1 2.82743 0.00006 0.00000 0.00000 0.00001 2.82744 D2 0.68815 0.00064 0.00000 0.02616 0.02617 0.71432 D3 -1.33193 0.00059 0.00000 0.02624 0.02624 -1.30570 D4 -1.36230 0.00044 0.00000 0.03342 0.03347 -1.32883 D5 2.78161 0.00102 0.00000 0.05958 0.05964 2.84125 D6 0.76153 0.00097 0.00000 0.05966 0.05970 0.82123 D7 0.72549 0.00046 0.00000 0.03346 0.03341 0.75889 D8 -1.41379 0.00104 0.00000 0.05962 0.05957 -1.35422 D9 2.84931 0.00099 0.00000 0.05970 0.05963 2.90895 D10 1.01836 -0.00038 0.00000 0.01132 0.01132 1.02968 D11 3.11762 -0.00055 0.00000 0.01113 0.01113 3.12874 D12 -1.06914 -0.00038 0.00000 0.01125 0.01124 -1.05790 D13 -3.13247 0.00026 0.00000 -0.00295 -0.00287 -3.13535 D14 -1.03322 0.00009 0.00000 -0.00314 -0.00307 -1.03629 D15 1.06321 0.00026 0.00000 -0.00302 -0.00295 1.06026 D16 -1.11711 0.00033 0.00000 -0.00137 -0.00144 -1.11855 D17 0.98215 0.00017 0.00000 -0.00156 -0.00163 0.98051 D18 3.07857 0.00033 0.00000 -0.00144 -0.00151 3.07706 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.063526 0.001800 NO RMS Displacement 0.017541 0.001200 NO Predicted change in Energy=-1.769344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776305 -0.678083 1.310299 2 6 0 0.004400 0.051819 1.067604 3 6 0 1.398118 -0.459832 1.456721 4 6 0 2.532473 0.299016 0.760002 5 1 0 2.499752 1.370673 0.994263 6 1 0 3.515581 -0.077694 1.065413 7 1 0 2.458631 0.197874 -0.329710 8 1 0 1.476705 -1.524563 1.197840 9 1 0 -0.236104 0.998461 1.565224 10 1 0 -0.054442 0.226126 -0.014728 11 1 0 1.523513 -0.403956 2.546173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095973 0.000000 3 C 2.190248 1.534812 0.000000 4 C 3.493646 2.558687 1.532328 0.000000 5 H 3.876833 2.823391 2.185912 1.097450 0.000000 6 H 4.340590 3.513570 2.186962 1.096215 1.770518 7 H 3.731185 2.827909 2.179129 1.096885 1.769196 8 H 2.409405 2.160931 1.098566 2.152159 3.077411 9 H 1.779776 1.096175 2.192959 2.966922 2.819477 10 H 1.759085 1.097856 2.178446 2.701416 2.975224 11 H 2.625204 2.168318 1.098067 2.168542 2.551622 6 7 8 9 10 6 H 0.000000 7 H 1.771849 0.000000 8 H 2.503594 2.502874 0.000000 9 H 3.934852 3.390179 3.071536 0.000000 10 H 3.742201 2.532893 2.622907 1.767980 0.000000 11 H 2.503484 3.083399 1.753839 2.454646 3.073298 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4294232 8.3360338 7.3918602 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2065954481 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002033 0.003067 0.007861 Rot= 1.000000 0.000207 -0.000422 0.000071 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143289971 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309520 0.001220871 0.002661445 2 6 0.000390448 -0.001001673 -0.002756151 3 6 -0.000148995 -0.001615581 -0.001481838 4 6 0.000061035 0.001373562 0.001602327 5 1 -0.000003345 0.000001753 0.000004954 6 1 -0.000001707 0.000000829 -0.000003080 7 1 -0.000000308 0.000006055 -0.000001053 8 1 0.000015028 0.000009764 -0.000007685 9 1 -0.000001257 0.000009559 -0.000021455 10 1 -0.000015736 0.000006950 0.000009633 11 1 0.000014358 -0.000012089 -0.000007098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756151 RMS 0.000899656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002135272 RMS 0.000512876 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-04 DEPred=-1.77D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.3673D+00 4.2674D-01 Trust test= 9.88D-01 RLast= 1.42D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01381 0.04184 0.04251 0.05329 Eigenvalues --- 0.05395 0.05504 0.07651 0.11231 0.12420 Eigenvalues --- 0.13194 0.14632 0.15463 0.16182 0.16837 Eigenvalues --- 0.22132 0.28777 0.31155 0.33498 0.33614 Eigenvalues --- 0.33918 0.33994 0.34130 0.34409 0.34905 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.01929138D-08 EMin= 2.93720484D-03 Quartic linear search produced a step of 0.00593. Iteration 1 RMS(Cart)= 0.00036852 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07109 -0.00000 -0.00000 -0.00001 -0.00001 2.07108 R2 2.90037 0.00005 -0.00001 0.00013 0.00011 2.90049 R3 2.07147 -0.00000 0.00000 -0.00001 -0.00000 2.07147 R4 2.07465 -0.00001 -0.00000 -0.00001 -0.00001 2.07463 R5 2.89568 -0.00000 -0.00000 0.00002 0.00002 2.89570 R6 2.07599 -0.00001 0.00000 -0.00001 -0.00001 2.07598 R7 2.07505 -0.00001 0.00000 -0.00002 -0.00002 2.07502 R8 2.07388 0.00000 -0.00000 0.00001 0.00001 2.07389 R9 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 R10 2.07281 0.00000 0.00000 -0.00001 -0.00001 2.07280 A1 1.94840 0.00001 -0.00000 0.00014 0.00013 1.94854 A2 1.89475 -0.00077 0.00012 -0.00003 0.00010 1.89485 A3 1.86071 0.00078 -0.00012 -0.00004 -0.00016 1.86055 A4 1.95199 -0.00041 0.00006 0.00002 0.00008 1.95207 A5 1.93001 0.00044 -0.00007 0.00009 0.00002 1.93004 A6 1.87410 -0.00002 0.00000 -0.00020 -0.00019 1.87390 A7 1.97345 -0.00002 -0.00000 -0.00012 -0.00012 1.97333 A8 1.90531 -0.00001 0.00000 -0.00004 -0.00003 1.90528 A9 1.91588 0.00005 -0.00001 0.00027 0.00025 1.91613 A10 1.89639 0.00078 -0.00012 -0.00007 -0.00019 1.89620 A11 1.91918 -0.00078 0.00013 -0.00004 0.00009 1.91926 A12 1.84934 -0.00001 0.00000 0.00000 0.00001 1.84935 A13 1.94385 -0.00001 -0.00000 -0.00004 -0.00005 1.94380 A14 1.94662 0.00000 -0.00000 0.00004 0.00004 1.94666 A15 1.93500 0.00001 0.00000 0.00000 0.00001 1.93501 A16 1.87846 0.00000 0.00000 -0.00001 -0.00000 1.87846 A17 1.87559 0.00000 -0.00000 -0.00001 -0.00001 1.87558 A18 1.88123 -0.00000 -0.00000 0.00002 0.00002 1.88125 D1 2.82744 0.00214 0.00000 0.00000 -0.00000 2.82744 D2 0.71432 0.00116 0.00016 0.00019 0.00035 0.71467 D3 -1.30570 0.00115 0.00016 0.00006 0.00021 -1.30548 D4 -1.32883 0.00086 0.00020 0.00008 0.00028 -1.32855 D5 2.84125 -0.00011 0.00035 0.00027 0.00062 2.84187 D6 0.82123 -0.00012 0.00035 0.00013 0.00049 0.82172 D7 0.75889 0.00086 0.00020 -0.00010 0.00010 0.75899 D8 -1.35422 -0.00011 0.00035 0.00010 0.00045 -1.35377 D9 2.90895 -0.00012 0.00035 -0.00004 0.00031 2.90926 D10 1.02968 -0.00035 0.00007 0.00072 0.00079 1.03047 D11 3.12874 -0.00035 0.00007 0.00071 0.00077 3.12952 D12 -1.05790 -0.00034 0.00007 0.00076 0.00083 -1.05707 D13 -3.13535 0.00018 -0.00002 0.00055 0.00053 -3.13482 D14 -1.03629 0.00017 -0.00002 0.00053 0.00052 -1.03577 D15 1.06026 0.00018 -0.00002 0.00059 0.00057 1.06083 D16 -1.11855 0.00018 -0.00001 0.00049 0.00048 -1.11807 D17 0.98051 0.00018 -0.00001 0.00048 0.00047 0.98098 D18 3.07706 0.00018 -0.00001 0.00053 0.00052 3.07758 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.249291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6353 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.5613 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.6109 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 111.8409 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 110.5815 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.3778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0706 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.1663 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7717 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 108.655 -DE/DX = 0.0008 ! ! A11 A(4,3,11) 109.9607 -DE/DX = -0.0008 ! ! A12 A(8,3,11) 105.9592 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3743 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5333 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8674 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6281 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4635 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7864 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,8) 40.9277 -DE/DX = 0.0012 ! ! D3 D(1,2,3,11) -74.8108 -DE/DX = 0.0012 ! ! D4 D(9,2,3,4) -76.1361 -DE/DX = 0.0009 ! ! D5 D(9,2,3,8) 162.7914 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 47.0529 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 43.4814 -DE/DX = 0.0009 ! ! D8 D(10,2,3,8) -77.5911 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 166.6704 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9962 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.2637 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.6131 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.6422 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.3748 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.7484 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.0881 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.1793 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.3025 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649144 RMS(Int)= 0.00731177 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00731158 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731158 Iteration 1 RMS(Cart)= 0.00404310 RMS(Int)= 0.00455523 Iteration 2 RMS(Cart)= 0.00251857 RMS(Int)= 0.00506197 Iteration 3 RMS(Cart)= 0.00156897 RMS(Int)= 0.00579547 Iteration 4 RMS(Cart)= 0.00097743 RMS(Int)= 0.00636094 Iteration 5 RMS(Cart)= 0.00060893 RMS(Int)= 0.00674437 Iteration 6 RMS(Cart)= 0.00037936 RMS(Int)= 0.00699323 Iteration 7 RMS(Cart)= 0.00023634 RMS(Int)= 0.00715171 Iteration 8 RMS(Cart)= 0.00014724 RMS(Int)= 0.00725169 Iteration 9 RMS(Cart)= 0.00009173 RMS(Int)= 0.00731443 Iteration 10 RMS(Cart)= 0.00005715 RMS(Int)= 0.00735370 Iteration 11 RMS(Cart)= 0.00003560 RMS(Int)= 0.00737822 Iteration 12 RMS(Cart)= 0.00002218 RMS(Int)= 0.00739353 Iteration 13 RMS(Cart)= 0.00001382 RMS(Int)= 0.00740308 Iteration 14 RMS(Cart)= 0.00000861 RMS(Int)= 0.00740903 Iteration 15 RMS(Cart)= 0.00000536 RMS(Int)= 0.00741274 Iteration 16 RMS(Cart)= 0.00000334 RMS(Int)= 0.00741505 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00741649 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00741739 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00741795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.781894 -0.661975 1.342668 2 6 0 0.004679 0.045777 1.056744 3 6 0 1.397633 -0.469295 1.444313 4 6 0 2.533451 0.302107 0.763908 5 1 0 2.491823 1.371653 1.006316 6 1 0 3.516133 -0.070839 1.075252 7 1 0 2.470079 0.209175 -0.327197 8 1 0 1.468370 -1.537182 1.196378 9 1 0 -0.217400 0.997282 1.553679 10 1 0 -0.070672 0.215695 -0.025268 11 1 0 1.530118 -0.402557 2.532308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096067 0.000000 3 C 2.190387 1.534871 0.000000 4 C 3.500847 2.558544 1.532349 0.000000 5 H 3.868592 2.818932 2.185906 1.097462 0.000000 6 H 4.346721 3.513438 2.187010 1.096215 1.770522 7 H 3.758015 2.831994 2.179153 1.096887 1.769205 8 H 2.418900 2.160474 1.098570 2.168966 3.089483 9 H 1.765309 1.096187 2.184295 2.945197 2.789202 10 H 1.774088 1.097861 2.187418 2.722448 2.994459 11 H 2.613032 2.169160 1.098062 2.151852 2.530090 6 7 8 9 10 6 H 0.000000 7 H 1.771863 0.000000 8 H 2.521540 2.524770 0.000000 9 H 3.912677 3.373626 3.064799 0.000000 10 H 3.762767 2.558636 2.633182 1.767903 0.000000 11 H 2.485418 3.071565 1.753823 2.443580 3.079928 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4403412 8.3358469 7.3888306 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2012453973 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004417 -0.001257 -0.011978 Rot= 0.999998 -0.001464 0.001025 -0.000551 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143449595 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069827 0.000061034 0.000167121 2 6 0.000063754 0.000908236 0.001349740 3 6 -0.000068661 0.000092219 0.000037904 4 6 -0.000092144 -0.000439118 -0.000542437 5 1 -0.000328087 -0.000228882 0.000197864 6 1 -0.000019298 -0.000032549 -0.000046561 7 1 0.000324429 0.000225845 -0.000216264 8 1 0.001561851 0.000577783 -0.001002826 9 1 0.000318231 0.001136378 -0.000801753 10 1 -0.000205399 -0.001364265 0.000359027 11 1 -0.001624503 -0.000936682 0.000498186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624503 RMS 0.000679003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231677 RMS 0.000541638 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01379 0.04171 0.04279 0.05332 Eigenvalues --- 0.05396 0.05497 0.07651 0.11223 0.12429 Eigenvalues --- 0.13199 0.14632 0.15461 0.16184 0.16824 Eigenvalues --- 0.22120 0.28782 0.31134 0.33499 0.33616 Eigenvalues --- 0.33920 0.33994 0.34130 0.34409 0.34910 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.37136033D-04 EMin= 2.93714108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01719006 RMS(Int)= 0.00028018 Iteration 2 RMS(Cart)= 0.00025654 RMS(Int)= 0.00006001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006001 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07127 -0.00005 0.00000 -0.00005 -0.00005 2.07122 R2 2.90049 -0.00025 0.00000 -0.00199 -0.00199 2.89850 R3 2.07149 0.00056 0.00000 0.00038 0.00038 2.07187 R4 2.07466 -0.00055 0.00000 -0.00015 -0.00015 2.07451 R5 2.89572 -0.00005 0.00000 -0.00018 -0.00018 2.89554 R6 2.07600 -0.00023 0.00000 0.00007 0.00007 2.07607 R7 2.07504 0.00024 0.00000 0.00024 0.00024 2.07528 R8 2.07390 -0.00017 0.00000 -0.00009 -0.00009 2.07381 R9 2.07155 -0.00002 0.00000 -0.00003 -0.00003 2.07151 R10 2.07282 0.00018 0.00000 0.00010 0.00010 2.07291 A1 1.94843 -0.00009 0.00000 -0.00047 -0.00063 1.94780 A2 1.87219 0.00028 0.00000 0.02059 0.02045 1.89264 A3 1.88366 -0.00016 0.00000 -0.01926 -0.01942 1.86424 A4 1.93979 0.00038 0.00000 0.00989 0.00984 1.94963 A5 1.94238 -0.00043 0.00000 -0.01105 -0.01112 1.93126 A6 1.87396 0.00004 0.00000 0.00066 0.00070 1.87466 A7 1.97320 -0.00017 0.00000 -0.00021 -0.00030 1.97290 A8 1.90462 0.00118 0.00000 0.00110 0.00099 1.90560 A9 1.91696 -0.00111 0.00000 -0.00228 -0.00238 1.91458 A10 1.91921 -0.00113 0.00000 -0.02039 -0.02037 1.89884 A11 1.89645 0.00123 0.00000 0.02136 0.02139 1.91784 A12 1.84931 -0.00001 0.00000 0.00046 0.00058 1.84989 A13 1.94380 -0.00072 0.00000 -0.00065 -0.00065 1.94315 A14 1.94666 -0.00000 0.00000 -0.00003 -0.00003 1.94663 A15 1.93501 0.00072 0.00000 0.00076 0.00076 1.93577 A16 1.87845 0.00026 0.00000 0.00019 0.00019 1.87865 A17 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A18 1.88125 -0.00025 0.00000 -0.00026 -0.00026 1.88098 D1 2.89026 -0.00023 0.00000 0.00000 0.00001 2.89027 D2 0.74862 0.00047 0.00000 0.02555 0.02556 0.77419 D3 -1.27158 0.00043 0.00000 0.02565 0.02565 -1.24594 D4 -1.30338 0.00032 0.00000 0.03250 0.03254 -1.27084 D5 2.83816 0.00103 0.00000 0.05804 0.05810 2.89626 D6 0.81796 0.00099 0.00000 0.05815 0.05818 0.87614 D7 0.78435 0.00033 0.00000 0.03257 0.03252 0.81687 D8 -1.35729 0.00104 0.00000 0.05812 0.05808 -1.29921 D9 2.90569 0.00100 0.00000 0.05822 0.05816 2.96385 D10 1.02005 -0.00034 0.00000 0.01170 0.01170 1.03175 D11 3.11909 -0.00051 0.00000 0.01148 0.01148 3.13057 D12 -1.06749 -0.00034 0.00000 0.01164 0.01164 -1.05586 D13 -3.12964 0.00024 0.00000 -0.00196 -0.00189 -3.13153 D14 -1.03060 0.00007 0.00000 -0.00219 -0.00212 -1.03272 D15 1.06600 0.00024 0.00000 -0.00203 -0.00196 1.06404 D16 -1.11281 0.00031 0.00000 -0.00054 -0.00061 -1.11342 D17 0.98623 0.00014 0.00000 -0.00077 -0.00083 0.98540 D18 3.08283 0.00031 0.00000 -0.00061 -0.00067 3.08216 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.061962 0.001800 NO RMS Displacement 0.017197 0.001200 NO Predicted change in Energy=-1.718084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780828 -0.657668 1.352773 2 6 0 0.005220 0.049574 1.064249 3 6 0 1.397552 -0.465537 1.449837 4 6 0 2.532314 0.304397 0.766225 5 1 0 2.498065 1.372195 1.017132 6 1 0 3.515236 -0.076200 1.067324 7 1 0 2.460626 0.220230 -0.325128 8 1 0 1.477230 -1.527390 1.179546 9 1 0 -0.211961 1.018258 1.529597 10 1 0 -0.070972 0.182906 -0.022739 11 1 0 1.519838 -0.420924 2.540284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096042 0.000000 3 C 2.188990 1.533821 0.000000 4 C 3.499502 2.557334 1.532256 0.000000 5 H 3.870935 2.822379 2.185319 1.097415 0.000000 6 H 4.344623 3.512270 2.186889 1.096198 1.770594 7 H 3.754075 2.826396 2.179656 1.096939 1.769205 8 H 2.425953 2.160306 1.098607 2.153945 3.078323 9 H 1.778652 1.096387 2.190557 2.936559 2.780671 10 H 1.761389 1.097782 2.178422 2.722926 3.015906 11 H 2.599864 2.166590 1.098189 2.167598 2.547979 6 7 8 9 10 6 H 0.000000 7 H 1.771721 0.000000 8 H 2.504399 2.507047 0.000000 9 H 3.911973 3.349563 3.075097 0.000000 10 H 3.757162 2.549868 2.601448 1.768456 0.000000 11 H 2.504008 3.083301 1.754334 2.468169 3.076422 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4310625 8.3436505 7.3974989 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2234694544 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001825 0.003181 0.007492 Rot= 1.000000 0.000215 -0.000391 0.000096 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143619578 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000201378 0.001121083 0.002180146 2 6 0.000242674 -0.000960043 -0.002247664 3 6 -0.000095124 -0.001308668 -0.001260112 4 6 0.000046512 0.001126569 0.001355348 5 1 -0.000003520 0.000001825 0.000005072 6 1 -0.000001612 0.000001202 -0.000003722 7 1 -0.000001445 0.000005601 -0.000000876 8 1 0.000019469 0.000011427 -0.000007298 9 1 -0.000001836 0.000008576 -0.000022843 10 1 -0.000017565 0.000005203 0.000010896 11 1 0.000013826 -0.000012774 -0.000008947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247664 RMS 0.000748796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783729 RMS 0.000428594 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 47 out of 101 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= -1.70D-04 DEPred=-1.72D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.3673D+00 4.1638D-01 Trust test= 9.89D-01 RLast= 1.39D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01399 0.04187 0.04255 0.05330 Eigenvalues --- 0.05395 0.05505 0.07651 0.11235 0.12421 Eigenvalues --- 0.13196 0.14631 0.15463 0.16163 0.16834 Eigenvalues --- 0.22126 0.28781 0.31162 0.33498 0.33615 Eigenvalues --- 0.33912 0.33993 0.34129 0.34410 0.34906 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.48460630D-08 EMin= 2.93680010D-03 Quartic linear search produced a step of 0.00694. Iteration 1 RMS(Cart)= 0.00038888 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07122 -0.00001 -0.00000 -0.00001 -0.00001 2.07121 R2 2.89850 0.00006 -0.00001 0.00017 0.00015 2.89865 R3 2.07187 -0.00000 0.00000 -0.00001 -0.00001 2.07186 R4 2.07451 -0.00001 -0.00000 -0.00002 -0.00002 2.07449 R5 2.89554 -0.00001 -0.00000 0.00001 0.00001 2.89556 R6 2.07607 -0.00001 0.00000 -0.00001 -0.00001 2.07605 R7 2.07528 -0.00001 0.00000 -0.00003 -0.00003 2.07525 R8 2.07381 0.00000 -0.00000 0.00001 0.00001 2.07383 R9 2.07151 -0.00000 -0.00000 -0.00000 -0.00000 2.07151 R10 2.07291 0.00000 0.00000 -0.00001 -0.00001 2.07291 A1 1.94780 0.00001 -0.00000 0.00011 0.00010 1.94790 A2 1.89264 -0.00064 0.00014 -0.00003 0.00012 1.89276 A3 1.86424 0.00065 -0.00013 -0.00005 -0.00019 1.86405 A4 1.94963 -0.00034 0.00007 0.00003 0.00010 1.94973 A5 1.93126 0.00037 -0.00008 0.00010 0.00002 1.93129 A6 1.87466 -0.00002 0.00000 -0.00018 -0.00018 1.87448 A7 1.97290 -0.00002 -0.00000 -0.00014 -0.00014 1.97276 A8 1.90560 -0.00000 0.00001 -0.00001 -0.00000 1.90560 A9 1.91458 0.00005 -0.00002 0.00027 0.00025 1.91484 A10 1.89884 0.00065 -0.00014 -0.00007 -0.00021 1.89863 A11 1.91784 -0.00065 0.00015 -0.00005 0.00010 1.91794 A12 1.84989 -0.00001 0.00000 0.00001 0.00001 1.84990 A13 1.94315 -0.00001 -0.00000 -0.00004 -0.00004 1.94310 A14 1.94663 0.00000 -0.00000 0.00005 0.00005 1.94668 A15 1.93577 0.00000 0.00001 -0.00002 -0.00001 1.93575 A16 1.87865 0.00000 0.00000 -0.00000 -0.00000 1.87864 A17 1.87558 0.00000 -0.00000 -0.00001 -0.00001 1.87557 A18 1.88098 -0.00000 -0.00000 0.00003 0.00002 1.88101 D1 2.89027 0.00178 0.00000 0.00000 -0.00000 2.89027 D2 0.77419 0.00098 0.00018 0.00019 0.00037 0.77455 D3 -1.24594 0.00096 0.00018 0.00004 0.00021 -1.24573 D4 -1.27084 0.00072 0.00023 0.00007 0.00029 -1.27055 D5 2.89626 -0.00009 0.00040 0.00026 0.00066 2.89692 D6 0.87614 -0.00010 0.00040 0.00010 0.00051 0.87665 D7 0.81687 0.00072 0.00023 -0.00007 0.00015 0.81702 D8 -1.29921 -0.00009 0.00040 0.00012 0.00052 -1.29869 D9 2.96385 -0.00010 0.00040 -0.00004 0.00036 2.96422 D10 1.03175 -0.00029 0.00008 0.00072 0.00080 1.03256 D11 3.13057 -0.00029 0.00008 0.00072 0.00080 3.13137 D12 -1.05586 -0.00029 0.00008 0.00077 0.00085 -1.05500 D13 -3.13153 0.00015 -0.00001 0.00057 0.00056 -3.13098 D14 -1.03272 0.00015 -0.00001 0.00057 0.00056 -1.03216 D15 1.06404 0.00015 -0.00001 0.00062 0.00061 1.06465 D16 -1.11342 0.00015 -0.00000 0.00051 0.00050 -1.11291 D17 0.98540 0.00015 -0.00001 0.00051 0.00050 0.98590 D18 3.08216 0.00015 -0.00000 0.00056 0.00055 3.08271 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.977139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5338 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0978 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6005 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4404 -DE/DX = -0.0006 ! ! A3 A(1,2,10) 106.813 -DE/DX = 0.0006 ! ! A4 A(3,2,9) 111.7054 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 110.6532 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.41 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.039 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.183 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6976 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7958 -DE/DX = 0.0006 ! ! A11 A(4,3,11) 109.8844 -DE/DX = -0.0006 ! ! A12 A(8,3,11) 105.9909 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3341 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5337 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9112 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6385 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4629 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7724 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.6002 -DE/DX = 0.0018 ! ! D2 D(1,2,3,8) 44.3576 -DE/DX = 0.001 ! ! D3 D(1,2,3,11) -71.387 -DE/DX = 0.001 ! ! D4 D(9,2,3,4) -72.8137 -DE/DX = 0.0007 ! ! D5 D(9,2,3,8) 165.9437 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 50.1991 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 46.8033 -DE/DX = 0.0007 ! ! D8 D(10,2,3,8) -74.4393 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 169.8161 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.115 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.3684 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.4962 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.4237 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -59.1703 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 60.9651 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -63.7941 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.4593 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.5946 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649348 RMS(Int)= 0.00731255 Iteration 2 RMS(Cart)= 0.00005878 RMS(Int)= 0.00731237 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731237 Iteration 1 RMS(Cart)= 0.00404532 RMS(Int)= 0.00455652 Iteration 2 RMS(Cart)= 0.00252050 RMS(Int)= 0.00506334 Iteration 3 RMS(Cart)= 0.00157048 RMS(Int)= 0.00579712 Iteration 4 RMS(Cart)= 0.00097856 RMS(Int)= 0.00636293 Iteration 5 RMS(Cart)= 0.00060974 RMS(Int)= 0.00674667 Iteration 6 RMS(Cart)= 0.00037993 RMS(Int)= 0.00699577 Iteration 7 RMS(Cart)= 0.00023674 RMS(Int)= 0.00715444 Iteration 8 RMS(Cart)= 0.00014751 RMS(Int)= 0.00725455 Iteration 9 RMS(Cart)= 0.00009192 RMS(Int)= 0.00731739 Iteration 10 RMS(Cart)= 0.00005727 RMS(Int)= 0.00735672 Iteration 11 RMS(Cart)= 0.00003569 RMS(Int)= 0.00738129 Iteration 12 RMS(Cart)= 0.00002224 RMS(Int)= 0.00739663 Iteration 13 RMS(Cart)= 0.00001386 RMS(Int)= 0.00740620 Iteration 14 RMS(Cart)= 0.00000863 RMS(Int)= 0.00741216 Iteration 15 RMS(Cart)= 0.00000538 RMS(Int)= 0.00741588 Iteration 16 RMS(Cart)= 0.00000335 RMS(Int)= 0.00741820 Iteration 17 RMS(Cart)= 0.00000209 RMS(Int)= 0.00741964 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00742054 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.785139 -0.640155 1.384540 2 6 0 0.005415 0.043190 1.053524 3 6 0 1.397144 -0.475044 1.437421 4 6 0 2.533072 0.307461 0.770172 5 1 0 2.489685 1.373005 1.029172 6 1 0 3.515687 -0.069229 1.077128 7 1 0 2.471714 0.231512 -0.322415 8 1 0 1.469159 -1.540159 1.178029 9 1 0 -0.193414 1.016396 1.517663 10 1 0 -0.087589 0.172341 -0.032662 11 1 0 1.526588 -0.419479 2.526530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096134 0.000000 3 C 2.189160 1.533902 0.000000 4 C 3.505132 2.557181 1.532274 0.000000 5 H 3.860515 2.817907 2.185314 1.097428 0.000000 6 H 4.349433 3.512151 2.186942 1.096198 1.770599 7 H 3.778968 2.830425 2.179666 1.096941 1.769214 8 H 2.436086 2.159872 1.098609 2.170704 3.090333 9 H 1.764092 1.096397 2.181904 2.914627 2.750421 10 H 1.776285 1.097785 2.187392 2.744205 3.035033 11 H 2.587841 2.167435 1.098181 2.150870 2.526388 6 7 8 9 10 6 H 0.000000 7 H 1.771735 0.000000 8 H 2.522319 2.528887 0.000000 9 H 3.889740 3.332392 3.068464 0.000000 10 H 3.778040 2.576333 2.611875 1.768371 0.000000 11 H 2.485951 3.071407 1.754331 2.457225 3.083064 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4379224 8.3437538 7.3951519 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2190934819 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004276 -0.001563 -0.011852 Rot= 0.999998 -0.001465 0.001012 -0.000582 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143720333 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000092397 -0.000164329 -0.000271541 2 6 0.000007888 0.001121332 0.001776355 3 6 -0.000044834 0.000334258 0.000307296 4 6 -0.000076139 -0.000657991 -0.000824004 5 1 -0.000330639 -0.000236340 0.000194266 6 1 -0.000016249 -0.000035307 -0.000050092 7 1 0.000327819 0.000230621 -0.000213274 8 1 0.001571460 0.000584967 -0.000971961 9 1 0.000316171 0.001098815 -0.000847498 10 1 -0.000221878 -0.001328899 0.000419584 11 1 -0.001625997 -0.000947128 0.000480869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776355 RMS 0.000734569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354210 RMS 0.000556379 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01397 0.04173 0.04283 0.05334 Eigenvalues --- 0.05396 0.05499 0.07650 0.11227 0.12429 Eigenvalues --- 0.13200 0.14631 0.15460 0.16164 0.16820 Eigenvalues --- 0.22114 0.28786 0.31141 0.33498 0.33617 Eigenvalues --- 0.33915 0.33994 0.34130 0.34410 0.34910 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.28999389D-04 EMin= 2.93671611D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01690457 RMS(Int)= 0.00026899 Iteration 2 RMS(Cart)= 0.00024649 RMS(Int)= 0.00005742 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005742 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 -0.00005 0.00000 -0.00007 -0.00007 2.07133 R2 2.89865 -0.00020 0.00000 -0.00165 -0.00165 2.89701 R3 2.07189 0.00056 0.00000 0.00039 0.00039 2.07228 R4 2.07451 -0.00055 0.00000 -0.00021 -0.00021 2.07431 R5 2.89558 -0.00004 0.00000 -0.00015 -0.00015 2.89543 R6 2.07607 -0.00023 0.00000 0.00003 0.00003 2.07610 R7 2.07526 0.00024 0.00000 0.00023 0.00023 2.07549 R8 2.07384 -0.00017 0.00000 -0.00011 -0.00011 2.07373 R9 2.07151 -0.00002 0.00000 -0.00003 -0.00003 2.07149 R10 2.07292 0.00018 0.00000 0.00011 0.00011 2.07303 A1 1.94784 -0.00007 0.00000 -0.00039 -0.00054 1.94730 A2 1.86998 0.00041 0.00000 0.02013 0.02000 1.88998 A3 1.88708 -0.00030 0.00000 -0.01886 -0.01901 1.86807 A4 1.93744 0.00044 0.00000 0.00971 0.00966 1.94710 A5 1.94362 -0.00049 0.00000 -0.01066 -0.01072 1.93290 A6 1.87451 0.00003 0.00000 0.00056 0.00060 1.87511 A7 1.97262 -0.00013 0.00000 -0.00011 -0.00020 1.97243 A8 1.90491 0.00118 0.00000 0.00138 0.00128 1.90619 A9 1.91565 -0.00113 0.00000 -0.00234 -0.00244 1.91321 A10 1.92165 -0.00127 0.00000 -0.02019 -0.02016 1.90149 A11 1.89510 0.00135 0.00000 0.02100 0.02103 1.91612 A12 1.84989 -0.00001 0.00000 0.00033 0.00045 1.85034 A13 1.94310 -0.00073 0.00000 -0.00078 -0.00078 1.94232 A14 1.94668 -0.00000 0.00000 -0.00004 -0.00004 1.94664 A15 1.93575 0.00073 0.00000 0.00087 0.00087 1.93663 A16 1.87864 0.00026 0.00000 0.00024 0.00024 1.87888 A17 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87557 A18 1.88100 -0.00026 0.00000 -0.00030 -0.00030 1.88070 D1 2.95309 -0.00059 0.00000 0.00000 0.00001 2.95310 D2 0.80850 0.00028 0.00000 0.02503 0.02504 0.83355 D3 -1.21183 0.00025 0.00000 0.02516 0.02515 -1.18668 D4 -1.24533 0.00017 0.00000 0.03171 0.03176 -1.21358 D5 2.89326 0.00104 0.00000 0.05674 0.05679 2.95006 D6 0.87293 0.00101 0.00000 0.05687 0.05690 0.92983 D7 0.84235 0.00018 0.00000 0.03182 0.03177 0.87413 D8 -1.30223 0.00104 0.00000 0.05685 0.05681 -1.24542 D9 2.96062 0.00101 0.00000 0.05698 0.05692 3.01753 D10 1.02214 -0.00028 0.00000 0.01204 0.01204 1.03419 D11 3.12096 -0.00045 0.00000 0.01179 0.01179 3.13275 D12 -1.06542 -0.00028 0.00000 0.01198 0.01198 -1.05344 D13 -3.12578 0.00022 0.00000 -0.00108 -0.00101 -3.12679 D14 -1.02697 0.00005 0.00000 -0.00133 -0.00127 -1.02823 D15 1.06984 0.00022 0.00000 -0.00114 -0.00108 1.06876 D16 -1.10769 0.00028 0.00000 0.00016 0.00009 -1.10760 D17 0.99112 0.00011 0.00000 -0.00010 -0.00016 0.99096 D18 3.08793 0.00028 0.00000 0.00009 0.00003 3.08796 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.060482 0.001800 NO RMS Displacement 0.016910 0.001200 NO Predicted change in Energy=-1.675346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.784192 -0.635472 1.394189 2 6 0 0.005881 0.047149 1.060656 3 6 0 1.397073 -0.471235 1.442814 4 6 0 2.532208 0.309604 0.772459 5 1 0 2.496415 1.373212 1.040185 6 1 0 3.514964 -0.074922 1.069023 7 1 0 2.462611 0.242683 -0.320284 8 1 0 1.478119 -1.530230 1.161859 9 1 0 -0.188520 1.035965 1.493077 10 1 0 -0.088563 0.140335 -0.028972 11 1 0 1.516326 -0.437249 2.534093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096098 0.000000 3 C 2.187980 1.533031 0.000000 4 C 3.504031 2.556222 1.532194 0.000000 5 H 3.862967 2.821635 2.184640 1.097370 0.000000 6 H 4.347723 3.511216 2.186835 1.096184 1.770697 7 H 3.775223 2.825022 2.180267 1.097000 1.769213 8 H 2.443895 2.160058 1.098623 2.155858 3.079238 9 H 1.777162 1.096602 2.188215 2.906760 2.743670 10 H 1.763849 1.097675 2.178827 2.745794 3.056991 11 H 2.575084 2.164972 1.098301 2.166371 2.543640 6 7 8 9 10 6 H 0.000000 7 H 1.771579 0.000000 8 H 2.505050 2.511810 0.000000 9 H 3.889690 3.308485 3.077783 0.000000 10 H 3.773239 2.569791 2.581348 1.768835 0.000000 11 H 2.504449 3.083055 1.754735 2.482051 3.078729 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4319784 8.3499165 7.4020557 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2370847731 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001626 0.003298 0.007151 Rot= 1.000000 0.000222 -0.000361 0.000121 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143886396 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000110901 0.000943340 0.001646641 2 6 0.000118514 -0.000830912 -0.001689870 3 6 -0.000048061 -0.000983100 -0.000986165 4 6 0.000032551 0.000853138 0.001060337 5 1 -0.000002984 0.000002035 0.000005140 6 1 -0.000001464 0.000001446 -0.000004104 7 1 -0.000002387 0.000005131 -0.000000467 8 1 0.000022875 0.000012944 -0.000007700 9 1 -0.000002271 0.000007090 -0.000024600 10 1 -0.000018907 0.000002651 0.000011423 11 1 0.000013034 -0.000013762 -0.000010633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689870 RMS 0.000576582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378358 RMS 0.000331382 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 48 out of 101 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= -1.66D-04 DEPred=-1.68D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.3673D+00 4.0771D-01 Trust test= 9.91D-01 RLast= 1.36D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01414 0.04188 0.04260 0.05332 Eigenvalues --- 0.05396 0.05507 0.07650 0.11238 0.12422 Eigenvalues --- 0.13198 0.14630 0.15463 0.16145 0.16830 Eigenvalues --- 0.22121 0.28785 0.31170 0.33498 0.33615 Eigenvalues --- 0.33907 0.33993 0.34129 0.34411 0.34906 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.93340190D-08 EMin= 2.93628853D-03 Quartic linear search produced a step of 0.00837. Iteration 1 RMS(Cart)= 0.00041659 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07133 -0.00001 -0.00000 -0.00002 -0.00002 2.07131 R2 2.89701 0.00007 -0.00001 0.00020 0.00019 2.89719 R3 2.07228 -0.00000 0.00000 -0.00002 -0.00002 2.07226 R4 2.07431 -0.00001 -0.00000 -0.00002 -0.00002 2.07429 R5 2.89543 -0.00001 -0.00000 0.00001 0.00001 2.89544 R6 2.07610 -0.00001 0.00000 -0.00001 -0.00001 2.07608 R7 2.07549 -0.00001 0.00000 -0.00004 -0.00003 2.07546 R8 2.07373 0.00000 -0.00000 0.00001 0.00001 2.07374 R9 2.07149 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 R10 2.07303 0.00000 0.00000 -0.00001 -0.00001 2.07302 A1 1.94730 0.00001 -0.00000 0.00008 0.00007 1.94737 A2 1.88998 -0.00050 0.00017 -0.00002 0.00015 1.89012 A3 1.86807 0.00049 -0.00016 -0.00006 -0.00022 1.86785 A4 1.94710 -0.00026 0.00008 0.00005 0.00013 1.94722 A5 1.93290 0.00029 -0.00009 0.00010 0.00001 1.93291 A6 1.87511 -0.00002 0.00000 -0.00016 -0.00016 1.87495 A7 1.97243 -0.00003 -0.00000 -0.00015 -0.00015 1.97228 A8 1.90619 0.00000 0.00001 0.00000 0.00001 1.90621 A9 1.91321 0.00004 -0.00002 0.00028 0.00026 1.91346 A10 1.90149 0.00050 -0.00017 -0.00007 -0.00024 1.90125 A11 1.91612 -0.00050 0.00018 -0.00006 0.00011 1.91624 A12 1.85034 -0.00001 0.00000 0.00001 0.00001 1.85035 A13 1.94232 -0.00001 -0.00001 -0.00002 -0.00003 1.94229 A14 1.94664 0.00001 -0.00000 0.00005 0.00005 1.94670 A15 1.93663 0.00000 0.00001 -0.00004 -0.00003 1.93660 A16 1.87888 0.00000 0.00000 -0.00001 -0.00000 1.87887 A17 1.87557 0.00000 -0.00000 -0.00001 -0.00001 1.87556 A18 1.88070 -0.00000 -0.00000 0.00003 0.00002 1.88073 D1 2.95310 0.00138 0.00000 0.00000 -0.00000 2.95310 D2 0.83355 0.00076 0.00021 0.00019 0.00040 0.83394 D3 -1.18668 0.00074 0.00021 0.00002 0.00023 -1.18645 D4 -1.21358 0.00056 0.00027 0.00006 0.00033 -1.21325 D5 2.95006 -0.00006 0.00048 0.00025 0.00073 2.95078 D6 0.92983 -0.00008 0.00048 0.00008 0.00056 0.93039 D7 0.87413 0.00056 0.00027 -0.00004 0.00022 0.87435 D8 -1.24542 -0.00006 0.00048 0.00015 0.00062 -1.24480 D9 3.01753 -0.00008 0.00048 -0.00002 0.00045 3.01799 D10 1.03419 -0.00022 0.00010 0.00074 0.00084 1.03502 D11 3.13275 -0.00022 0.00010 0.00075 0.00084 3.13359 D12 -1.05344 -0.00022 0.00010 0.00079 0.00089 -1.05255 D13 -3.12679 0.00012 -0.00001 0.00059 0.00058 -3.12621 D14 -1.02823 0.00012 -0.00001 0.00060 0.00059 -1.02764 D15 1.06876 0.00012 -0.00001 0.00065 0.00064 1.06940 D16 -1.10760 0.00011 0.00000 0.00053 0.00053 -1.10707 D17 0.99096 0.00011 -0.00000 0.00054 0.00053 0.99150 D18 3.08796 0.00011 0.00000 0.00058 0.00058 3.08854 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-3.797880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.533 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5722 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.2876 -DE/DX = -0.0005 ! ! A3 A(1,2,10) 107.0324 -DE/DX = 0.0005 ! ! A4 A(3,2,9) 111.5604 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 110.7469 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.4357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0118 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2167 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6187 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9473 -DE/DX = 0.0005 ! ! A11 A(4,3,11) 109.7858 -DE/DX = -0.0005 ! ! A12 A(8,3,11) 106.0167 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2869 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5345 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9605 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6518 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7564 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.2001 -DE/DX = 0.0014 ! ! D2 D(1,2,3,8) 47.7586 -DE/DX = 0.0008 ! ! D3 D(1,2,3,11) -67.9918 -DE/DX = 0.0007 ! ! D4 D(9,2,3,4) -69.5328 -DE/DX = 0.0006 ! ! D5 D(9,2,3,8) 169.0257 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 53.2753 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 50.0839 -DE/DX = 0.0006 ! ! D8 D(10,2,3,8) -71.3576 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) 172.892 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.2545 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.4932 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.3578 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -179.152 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.9134 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.2357 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.4606 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.7781 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.9271 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649508 RMS(Int)= 0.00731322 Iteration 2 RMS(Cart)= 0.00005891 RMS(Int)= 0.00731303 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731303 Iteration 1 RMS(Cart)= 0.00404713 RMS(Int)= 0.00455756 Iteration 2 RMS(Cart)= 0.00252209 RMS(Int)= 0.00506445 Iteration 3 RMS(Cart)= 0.00157174 RMS(Int)= 0.00579846 Iteration 4 RMS(Cart)= 0.00097949 RMS(Int)= 0.00636455 Iteration 5 RMS(Cart)= 0.00061041 RMS(Int)= 0.00674853 Iteration 6 RMS(Cart)= 0.00038040 RMS(Int)= 0.00699783 Iteration 7 RMS(Cart)= 0.00023706 RMS(Int)= 0.00715664 Iteration 8 RMS(Cart)= 0.00014774 RMS(Int)= 0.00725686 Iteration 9 RMS(Cart)= 0.00009207 RMS(Int)= 0.00731978 Iteration 10 RMS(Cart)= 0.00005738 RMS(Int)= 0.00735916 Iteration 11 RMS(Cart)= 0.00003576 RMS(Int)= 0.00738377 Iteration 12 RMS(Cart)= 0.00002228 RMS(Int)= 0.00739913 Iteration 13 RMS(Cart)= 0.00001389 RMS(Int)= 0.00740872 Iteration 14 RMS(Cart)= 0.00000865 RMS(Int)= 0.00741469 Iteration 15 RMS(Cart)= 0.00000539 RMS(Int)= 0.00741842 Iteration 16 RMS(Cart)= 0.00000336 RMS(Int)= 0.00742074 Iteration 17 RMS(Cart)= 0.00000209 RMS(Int)= 0.00742219 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742309 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787216 -0.616596 1.425282 2 6 0 0.005988 0.040435 1.050095 3 6 0 1.396742 -0.480775 1.430400 4 6 0 2.532745 0.312645 0.776448 5 1 0 2.487615 1.373853 1.052223 6 1 0 3.515312 -0.067853 1.078774 7 1 0 2.473315 0.253960 -0.317370 8 1 0 1.470293 -1.543128 1.160270 9 1 0 -0.170163 1.033428 1.480775 10 1 0 -0.105541 0.129641 -0.038252 11 1 0 1.523232 -0.435770 2.520454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096187 0.000000 3 C 2.188183 1.533130 0.000000 4 C 3.508079 2.556068 1.532211 0.000000 5 H 3.850399 2.817176 2.184643 1.097383 0.000000 6 H 4.351199 3.511112 2.186890 1.096184 1.770701 7 H 3.798127 2.829004 2.180263 1.097002 1.769223 8 H 2.454596 2.159629 1.098624 2.172560 3.091180 9 H 1.762502 1.096609 2.179573 2.884669 2.713546 10 H 1.778618 1.097677 2.187784 2.767269 3.075981 11 H 2.563253 2.165815 1.098291 2.149604 2.521997 6 7 8 9 10 6 H 0.000000 7 H 1.771593 0.000000 8 H 2.522931 2.533575 0.000000 9 H 3.867448 3.290726 3.071231 0.000000 10 H 3.794382 2.596895 2.591884 1.768742 0.000000 11 H 2.486401 3.071096 1.754748 2.471247 3.085379 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4349365 8.3502548 7.4004103 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2337440983 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004125 -0.001859 -0.011702 Rot= 0.999998 -0.001465 0.000997 -0.000613 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143919513 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000093014 -0.000463838 -0.000750897 2 6 -0.000026481 0.001417821 0.002239010 3 6 -0.000025928 0.000593348 0.000630191 4 6 -0.000056029 -0.000901252 -0.001151336 5 1 -0.000331969 -0.000243458 0.000190181 6 1 -0.000012696 -0.000037548 -0.000052841 7 1 0.000330763 0.000235224 -0.000209296 8 1 0.001580397 0.000592255 -0.000942169 9 1 0.000311184 0.001060552 -0.000893775 10 1 -0.000236736 -0.001292814 0.000476757 11 1 -0.001625519 -0.000960290 0.000464173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239010 RMS 0.000827781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493095 RMS 0.000588428 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01412 0.04174 0.04287 0.05335 Eigenvalues --- 0.05396 0.05500 0.07650 0.11230 0.12430 Eigenvalues --- 0.13202 0.14630 0.15460 0.16146 0.16816 Eigenvalues --- 0.22108 0.28790 0.31148 0.33498 0.33617 Eigenvalues --- 0.33910 0.33994 0.34129 0.34411 0.34911 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.22537010D-04 EMin= 2.93618606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01668731 RMS(Int)= 0.00026031 Iteration 2 RMS(Cart)= 0.00023872 RMS(Int)= 0.00005537 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005537 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07149 -0.00005 0.00000 -0.00009 -0.00009 2.07140 R2 2.89720 -0.00015 0.00000 -0.00127 -0.00127 2.89592 R3 2.07229 0.00056 0.00000 0.00039 0.00039 2.07268 R4 2.07431 -0.00055 0.00000 -0.00026 -0.00026 2.07405 R5 2.89546 -0.00002 0.00000 -0.00012 -0.00012 2.89534 R6 2.07610 -0.00024 0.00000 -0.00001 -0.00001 2.07608 R7 2.07547 0.00023 0.00000 0.00021 0.00021 2.07568 R8 2.07375 -0.00017 0.00000 -0.00013 -0.00013 2.07363 R9 2.07149 -0.00001 0.00000 -0.00002 -0.00002 2.07147 R10 2.07303 0.00018 0.00000 0.00012 0.00012 2.07315 A1 1.94737 -0.00005 0.00000 -0.00029 -0.00043 1.94694 A2 1.86721 0.00055 0.00000 0.01974 0.01962 1.88682 A3 1.89077 -0.00045 0.00000 -0.01855 -0.01870 1.87208 A4 1.93493 0.00052 0.00000 0.00960 0.00955 1.94448 A5 1.94523 -0.00055 0.00000 -0.01030 -0.01036 1.93487 A6 1.87495 0.00001 0.00000 0.00044 0.00048 1.87543 A7 1.97213 -0.00009 0.00000 0.00002 -0.00007 1.97207 A8 1.90549 0.00118 0.00000 0.00165 0.00155 1.90704 A9 1.91425 -0.00114 0.00000 -0.00236 -0.00246 1.91179 A10 1.92426 -0.00144 0.00000 -0.02005 -0.02003 1.90424 A11 1.89335 0.00149 0.00000 0.02068 0.02071 1.91406 A12 1.85037 -0.00001 0.00000 0.00019 0.00030 1.85067 A13 1.94229 -0.00073 0.00000 -0.00087 -0.00087 1.94142 A14 1.94670 -0.00000 0.00000 -0.00004 -0.00004 1.94666 A15 1.93660 0.00073 0.00000 0.00096 0.00096 1.93755 A16 1.87887 0.00026 0.00000 0.00028 0.00028 1.87915 A17 1.87557 -0.00000 0.00000 0.00000 0.00000 1.87557 A18 1.88072 -0.00026 0.00000 -0.00032 -0.00032 1.88040 D1 3.01592 -0.00100 0.00000 0.00000 0.00001 3.01593 D2 0.86789 0.00005 0.00000 0.02460 0.02462 0.89251 D3 -1.15256 0.00003 0.00000 0.02477 0.02476 -1.12780 D4 -1.18798 0.00001 0.00000 0.03107 0.03111 -1.15687 D5 2.94717 0.00105 0.00000 0.05567 0.05573 3.00290 D6 0.92672 0.00104 0.00000 0.05584 0.05587 0.98259 D7 0.89965 0.00001 0.00000 0.03123 0.03118 0.93083 D8 -1.24838 0.00105 0.00000 0.05583 0.05579 -1.19259 D9 3.01435 0.00104 0.00000 0.05599 0.05593 3.07029 D10 1.02462 -0.00022 0.00000 0.01237 0.01237 1.03699 D11 3.12318 -0.00038 0.00000 0.01210 0.01210 3.13528 D12 -1.06296 -0.00022 0.00000 0.01231 0.01231 -1.05065 D13 -3.12098 0.00019 0.00000 -0.00028 -0.00021 -3.12120 D14 -1.02242 0.00002 0.00000 -0.00055 -0.00048 -1.02290 D15 1.07462 0.00019 0.00000 -0.00034 -0.00028 1.07434 D16 -1.10188 0.00024 0.00000 0.00074 0.00068 -1.10120 D17 0.99669 0.00007 0.00000 0.00047 0.00041 0.99709 D18 3.09373 0.00024 0.00000 0.00068 0.00062 3.09434 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.059150 0.001800 NO RMS Displacement 0.016691 0.001200 NO Predicted change in Energy=-1.641469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786412 -0.611538 1.434494 2 6 0 0.006353 0.044554 1.056884 3 6 0 1.396684 -0.476901 1.435679 4 6 0 2.532164 0.314661 0.778722 5 1 0 2.494864 1.373743 1.063423 6 1 0 3.514768 -0.073857 1.070508 7 1 0 2.464561 0.265239 -0.315143 8 1 0 1.479386 -1.533042 1.144673 9 1 0 -0.165873 1.051688 1.455661 10 1 0 -0.107184 0.098340 -0.033444 11 1 0 1.513010 -0.453047 2.527643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096140 0.000000 3 C 2.187245 1.532456 0.000000 4 C 3.507254 2.555397 1.532148 0.000000 5 H 3.853026 2.821254 2.183908 1.097316 0.000000 6 H 4.349913 3.510440 2.186795 1.096173 1.770820 7 H 3.794575 2.823818 2.180942 1.097066 1.769221 8 H 2.463130 2.160173 1.098617 2.157839 3.080130 9 H 1.775341 1.096815 2.185994 2.877648 2.708707 10 H 1.766386 1.097542 2.179643 2.769940 3.098455 11 H 2.550968 2.163505 1.098402 2.164896 2.538728 6 7 8 9 10 6 H 0.000000 7 H 1.771426 0.000000 8 H 2.505494 2.517032 0.000000 9 H 3.868115 3.267022 3.079679 0.000000 10 H 3.790369 2.592505 2.562533 1.769109 0.000000 11 H 2.504809 3.082664 1.755030 2.496401 3.080296 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4324780 8.3545650 7.4053952 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2470559304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001436 0.003422 0.006838 Rot= 1.000000 0.000229 -0.000333 0.000144 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144082558 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000044213 0.000689799 0.001083911 2 6 0.000026116 -0.000613734 -0.001109500 3 6 -0.000010522 -0.000651571 -0.000665783 4 6 0.000019990 0.000562551 0.000725814 5 1 -0.000002398 0.000002230 0.000004947 6 1 -0.000001232 0.000001691 -0.000004111 7 1 -0.000002925 0.000004621 0.000000048 8 1 0.000025605 0.000014402 -0.000008894 9 1 -0.000002817 0.000006006 -0.000026476 10 1 -0.000019603 -0.000000857 0.000012184 11 1 0.000011998 -0.000015137 -0.000012140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109500 RMS 0.000388291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931756 RMS 0.000224325 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 49 out of 101 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= -1.63D-04 DEPred=-1.64D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.3673D+00 4.0087D-01 Trust test= 9.93D-01 RLast= 1.34D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01425 0.04189 0.04264 0.05333 Eigenvalues --- 0.05396 0.05507 0.07650 0.11240 0.12423 Eigenvalues --- 0.13200 0.14630 0.15462 0.16130 0.16826 Eigenvalues --- 0.22116 0.28789 0.31177 0.33497 0.33616 Eigenvalues --- 0.33902 0.33993 0.34128 0.34413 0.34907 Eigenvalues --- 0.351381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.19326706D-08 EMin= 2.93576753D-03 Quartic linear search produced a step of 0.01024. Iteration 1 RMS(Cart)= 0.00043593 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07140 -0.00001 -0.00000 -0.00002 -0.00002 2.07138 R2 2.89592 0.00007 -0.00001 0.00022 0.00021 2.89613 R3 2.07268 -0.00000 0.00000 -0.00003 -0.00002 2.07266 R4 2.07405 -0.00001 -0.00000 -0.00002 -0.00002 2.07403 R5 2.89534 -0.00001 -0.00000 0.00001 0.00001 2.89535 R6 2.07608 -0.00001 -0.00000 -0.00002 -0.00002 2.07607 R7 2.07568 -0.00001 0.00000 -0.00004 -0.00004 2.07564 R8 2.07363 0.00000 -0.00000 0.00002 0.00001 2.07364 R9 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07146 R10 2.07315 -0.00000 0.00000 -0.00001 -0.00001 2.07314 A1 1.94694 0.00001 -0.00000 0.00004 0.00003 1.94697 A2 1.88682 -0.00034 0.00020 -0.00001 0.00019 1.88701 A3 1.87208 0.00033 -0.00019 -0.00007 -0.00026 1.87181 A4 1.94448 -0.00017 0.00010 0.00007 0.00016 1.94464 A5 1.93487 0.00020 -0.00011 0.00010 -0.00001 1.93486 A6 1.87543 -0.00002 0.00000 -0.00014 -0.00013 1.87530 A7 1.97207 -0.00002 -0.00000 -0.00014 -0.00015 1.97192 A8 1.90704 0.00001 0.00002 0.00000 0.00002 1.90705 A9 1.91179 0.00003 -0.00003 0.00029 0.00026 1.91205 A10 1.90424 0.00033 -0.00021 -0.00007 -0.00028 1.90396 A11 1.91406 -0.00034 0.00021 -0.00008 0.00014 1.91420 A12 1.85067 -0.00001 0.00000 0.00001 0.00001 1.85069 A13 1.94142 -0.00001 -0.00001 -0.00001 -0.00002 1.94140 A14 1.94666 0.00001 -0.00000 0.00005 0.00005 1.94671 A15 1.93755 0.00000 0.00001 -0.00005 -0.00004 1.93751 A16 1.87915 0.00000 0.00000 -0.00001 -0.00001 1.87914 A17 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A18 1.88040 -0.00000 -0.00000 0.00003 0.00002 1.88042 D1 3.01593 0.00093 0.00000 0.00000 -0.00000 3.01593 D2 0.89251 0.00052 0.00025 0.00019 0.00044 0.89295 D3 -1.12780 0.00050 0.00025 0.00001 0.00027 -1.12753 D4 -1.15687 0.00038 0.00032 0.00006 0.00038 -1.15649 D5 3.00290 -0.00003 0.00057 0.00025 0.00082 3.00372 D6 0.98259 -0.00005 0.00057 0.00007 0.00065 0.98323 D7 0.93083 0.00038 0.00032 -0.00001 0.00031 0.93115 D8 -1.19259 -0.00004 0.00057 0.00018 0.00075 -1.19184 D9 3.07029 -0.00005 0.00057 0.00001 0.00058 3.07087 D10 1.03699 -0.00015 0.00013 0.00071 0.00084 1.03783 D11 3.13528 -0.00015 0.00012 0.00073 0.00086 3.13614 D12 -1.05065 -0.00015 0.00013 0.00077 0.00089 -1.04976 D13 -3.12120 0.00008 -0.00000 0.00057 0.00057 -3.12063 D14 -1.02290 0.00008 -0.00000 0.00059 0.00059 -1.02232 D15 1.07434 0.00008 -0.00000 0.00062 0.00062 1.07497 D16 -1.10120 0.00007 0.00001 0.00050 0.00051 -1.10069 D17 0.99709 0.00007 0.00000 0.00052 0.00052 0.99762 D18 3.09434 0.00008 0.00001 0.00055 0.00056 3.09490 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-4.653078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5325 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5515 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.1071 -DE/DX = -0.0003 ! ! A3 A(1,2,10) 107.2621 -DE/DX = 0.0003 ! ! A4 A(3,2,9) 111.4102 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 110.8599 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.4543 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.991 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2652 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5376 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.1047 -DE/DX = 0.0003 ! ! A11 A(4,3,11) 109.6676 -DE/DX = -0.0003 ! ! A12 A(8,3,11) 106.0357 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.235 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5353 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0136 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6673 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4624 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7389 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.8001 -DE/DX = 0.0009 ! ! D2 D(1,2,3,8) 51.1371 -DE/DX = 0.0005 ! ! D3 D(1,2,3,11) -64.6181 -DE/DX = 0.0005 ! ! D4 D(9,2,3,4) -66.2837 -DE/DX = 0.0004 ! ! D5 D(9,2,3,8) 172.0533 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 56.2981 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 53.3327 -DE/DX = 0.0004 ! ! D8 D(10,2,3,8) -68.3302 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 175.9145 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.4151 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.6385 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.198 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -178.8315 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.6081 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.5554 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.0941 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 57.1293 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 177.2928 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649625 RMS(Int)= 0.00731374 Iteration 2 RMS(Cart)= 0.00005901 RMS(Int)= 0.00731356 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731356 Iteration 1 RMS(Cart)= 0.00404851 RMS(Int)= 0.00455833 Iteration 2 RMS(Cart)= 0.00252331 RMS(Int)= 0.00506526 Iteration 3 RMS(Cart)= 0.00157269 RMS(Int)= 0.00579945 Iteration 4 RMS(Cart)= 0.00098020 RMS(Int)= 0.00636573 Iteration 5 RMS(Cart)= 0.00061091 RMS(Int)= 0.00674989 Iteration 6 RMS(Cart)= 0.00038075 RMS(Int)= 0.00699933 Iteration 7 RMS(Cart)= 0.00023731 RMS(Int)= 0.00715824 Iteration 8 RMS(Cart)= 0.00014790 RMS(Int)= 0.00725853 Iteration 9 RMS(Cart)= 0.00009218 RMS(Int)= 0.00732150 Iteration 10 RMS(Cart)= 0.00005745 RMS(Int)= 0.00736092 Iteration 11 RMS(Cart)= 0.00003581 RMS(Int)= 0.00738556 Iteration 12 RMS(Cart)= 0.00002232 RMS(Int)= 0.00740094 Iteration 13 RMS(Cart)= 0.00001391 RMS(Int)= 0.00741053 Iteration 14 RMS(Cart)= 0.00000867 RMS(Int)= 0.00741652 Iteration 15 RMS(Cart)= 0.00000540 RMS(Int)= 0.00742025 Iteration 16 RMS(Cart)= 0.00000337 RMS(Int)= 0.00742258 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00742403 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742493 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00742549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.788140 -0.591343 1.464841 2 6 0 0.006371 0.037525 1.046521 3 6 0 1.396429 -0.486466 1.423271 4 6 0 2.532480 0.317678 0.782751 5 1 0 2.485646 1.374216 1.075444 6 1 0 3.515015 -0.066684 1.080216 7 1 0 2.474882 0.276499 -0.312029 8 1 0 1.471785 -1.546051 1.142986 9 1 0 -0.147732 1.048488 1.443025 10 1 0 -0.124500 0.087539 -0.042045 11 1 0 1.520085 -0.451562 2.514119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096227 0.000000 3 C 2.187479 1.532569 0.000000 4 C 3.509712 2.555246 1.532164 0.000000 5 H 3.838323 2.816803 2.183922 1.097330 0.000000 6 H 4.352051 3.510353 2.186850 1.096173 1.770824 7 H 3.815459 2.827775 2.180927 1.097067 1.769231 8 H 2.474332 2.159735 1.098616 2.174472 3.091995 9 H 1.760580 1.096818 2.177362 2.855447 2.678786 10 H 1.781011 1.097544 2.188573 2.791557 3.117239 11 H 2.539374 2.164342 1.098389 2.148094 2.517053 6 7 8 9 10 6 H 0.000000 7 H 1.771440 0.000000 8 H 2.523342 2.538693 0.000000 9 H 3.845901 3.248736 3.073189 0.000000 10 H 3.811735 2.620187 2.573138 1.769010 0.000000 11 H 2.486756 3.070638 1.755062 2.485760 3.086950 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4316491 8.3551052 7.4044703 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2448140202 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003962 -0.002138 -0.011525 Rot= 0.999998 -0.001466 0.000980 -0.000642 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144041436 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067105 -0.000833193 -0.001248010 2 6 -0.000031766 0.001796296 0.002711906 3 6 -0.000014764 0.000857042 0.001000154 4 6 -0.000031544 -0.001159442 -0.001515386 5 1 -0.000332434 -0.000250163 0.000185527 6 1 -0.000008751 -0.000039090 -0.000054740 7 1 0.000333153 0.000239557 -0.000204506 8 1 0.001588566 0.000599829 -0.000913862 9 1 0.000303690 0.001022014 -0.000940718 10 1 -0.000249957 -0.001256646 0.000531563 11 1 -0.001623298 -0.000976203 0.000448071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711906 RMS 0.000954902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644294 RMS 0.000639344 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01423 0.04175 0.04291 0.05337 Eigenvalues --- 0.05396 0.05501 0.07650 0.11232 0.12430 Eigenvalues --- 0.13204 0.14629 0.15459 0.16131 0.16813 Eigenvalues --- 0.22102 0.28794 0.31155 0.33497 0.33618 Eigenvalues --- 0.33904 0.33994 0.34129 0.34413 0.34912 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17887338D-04 EMin= 2.93564972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01653680 RMS(Int)= 0.00025414 Iteration 2 RMS(Cart)= 0.00023322 RMS(Int)= 0.00005389 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005389 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 -0.00005 0.00000 -0.00012 -0.00012 2.07145 R2 2.89614 -0.00009 0.00000 -0.00088 -0.00088 2.89526 R3 2.07268 0.00056 0.00000 0.00038 0.00038 2.07307 R4 2.07406 -0.00055 0.00000 -0.00030 -0.00030 2.07376 R5 2.89537 0.00000 0.00000 -0.00008 -0.00008 2.89529 R6 2.07608 -0.00024 0.00000 -0.00005 -0.00005 2.07603 R7 2.07565 0.00023 0.00000 0.00019 0.00019 2.07584 R8 2.07365 -0.00018 0.00000 -0.00014 -0.00014 2.07351 R9 2.07147 -0.00001 0.00000 -0.00001 -0.00001 2.07146 R10 2.07316 0.00018 0.00000 0.00013 0.00013 2.07328 A1 1.94704 -0.00003 0.00000 -0.00017 -0.00031 1.94673 A2 1.86396 0.00071 0.00000 0.01944 0.01931 1.88327 A3 1.89462 -0.00062 0.00000 -0.01835 -0.01848 1.87614 A4 1.93233 0.00061 0.00000 0.00956 0.00951 1.94184 A5 1.94717 -0.00063 0.00000 -0.00999 -0.01005 1.93712 A6 1.87527 0.00000 0.00000 0.00031 0.00035 1.87562 A7 1.97176 -0.00005 0.00000 0.00017 0.00009 1.97185 A8 1.90631 0.00119 0.00000 0.00188 0.00179 1.90810 A9 1.91281 -0.00116 0.00000 -0.00233 -0.00243 1.91039 A10 1.92696 -0.00162 0.00000 -0.02000 -0.01997 1.90699 A11 1.89128 0.00164 0.00000 0.02041 0.02043 1.91172 A12 1.85074 -0.00002 0.00000 0.00003 0.00014 1.85088 A13 1.94140 -0.00073 0.00000 -0.00094 -0.00094 1.94046 A14 1.94671 -0.00000 0.00000 -0.00005 -0.00005 1.94666 A15 1.93751 0.00073 0.00000 0.00102 0.00102 1.93853 A16 1.87914 0.00026 0.00000 0.00031 0.00031 1.87944 A17 1.87557 -0.00000 0.00000 0.00001 0.00001 1.87557 A18 1.88042 -0.00026 0.00000 -0.00034 -0.00034 1.88008 D1 3.07876 -0.00145 0.00000 0.00000 0.00001 3.07876 D2 0.92690 -0.00020 0.00000 0.02429 0.02430 0.95120 D3 -1.09365 -0.00020 0.00000 0.02449 0.02449 -1.06916 D4 -1.13117 -0.00018 0.00000 0.03059 0.03063 -1.10054 D5 3.00016 0.00107 0.00000 0.05488 0.05493 3.05509 D6 0.97961 0.00107 0.00000 0.05508 0.05511 1.03472 D7 0.95641 -0.00018 0.00000 0.03080 0.03075 0.98716 D8 -1.19545 0.00107 0.00000 0.05508 0.05505 -1.14040 D9 3.06719 0.00107 0.00000 0.05529 0.05523 3.12242 D10 1.02743 -0.00015 0.00000 0.01265 0.01265 1.04008 D11 3.12574 -0.00031 0.00000 0.01236 0.01236 3.13810 D12 -1.06017 -0.00015 0.00000 0.01258 0.01259 -1.04758 D13 -3.11538 0.00016 0.00000 0.00039 0.00045 -3.11493 D14 -1.01707 -0.00000 0.00000 0.00010 0.00016 -1.01691 D15 1.08021 0.00016 0.00000 0.00032 0.00039 1.08060 D16 -1.09554 0.00020 0.00000 0.00116 0.00110 -1.09444 D17 1.00277 0.00003 0.00000 0.00087 0.00081 1.00358 D18 3.10005 0.00020 0.00000 0.00109 0.00103 3.10108 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.057972 0.001800 NO RMS Displacement 0.016539 0.001200 NO Predicted change in Energy=-1.617123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787499 -0.585903 1.473638 2 6 0 0.006615 0.041815 1.053006 3 6 0 1.396389 -0.482512 1.428449 4 6 0 2.532189 0.319584 0.785030 5 1 0 2.493422 1.373815 1.086797 6 1 0 3.514653 -0.072958 1.071836 7 1 0 2.466499 0.287856 -0.309676 8 1 0 1.481027 -1.535779 1.127846 9 1 0 -0.144095 1.065531 1.417347 10 1 0 -0.126805 0.056861 -0.036135 11 1 0 1.509928 -0.468468 2.520964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096166 0.000000 3 C 2.186801 1.532105 0.000000 4 C 3.509191 2.554896 1.532119 0.000000 5 H 3.841170 2.821272 2.183153 1.097255 0.000000 6 H 4.351215 3.509965 2.186767 1.096167 1.770957 7 H 3.812108 2.822847 2.181669 1.097134 1.769228 8 H 2.483555 2.160623 1.098588 2.159823 3.080968 9 H 1.773238 1.097020 2.183953 2.849343 2.675967 10 H 1.768920 1.097386 2.180837 2.795279 3.140212 11 H 2.527618 2.162229 1.098489 2.163218 2.533397 6 7 8 9 10 6 H 0.000000 7 H 1.771268 0.000000 8 H 2.505717 2.522552 0.000000 9 H 3.847333 3.225304 3.080851 0.000000 10 H 3.808500 2.617901 2.544893 1.769272 0.000000 11 H 2.505059 3.082138 1.755210 2.511357 3.081172 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4328862 8.3573838 7.4074140 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2531073709 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001257 0.003564 0.006560 Rot= 1.000000 0.000234 -0.000306 0.000167 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144202422 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005698 0.000366860 0.000515285 2 6 -0.000029212 -0.000313362 -0.000533337 3 6 0.000016042 -0.000326303 -0.000306837 4 6 0.000009751 0.000264634 0.000361782 5 1 -0.000002485 0.000002381 0.000004638 6 1 -0.000001006 0.000002084 -0.000003927 7 1 -0.000003223 0.000003958 0.000000524 8 1 0.000027633 0.000015689 -0.000010628 9 1 -0.000002619 0.000006140 -0.000028266 10 1 -0.000019799 -0.000004891 0.000013997 11 1 0.000010616 -0.000017189 -0.000013231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533337 RMS 0.000189798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457938 RMS 0.000111101 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 50 out of 101 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= -1.61D-04 DEPred=-1.62D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.3673D+00 3.9595D-01 Trust test= 9.96D-01 RLast= 1.32D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01433 0.04189 0.04268 0.05334 Eigenvalues --- 0.05397 0.05507 0.07649 0.11241 0.12424 Eigenvalues --- 0.13203 0.14629 0.15462 0.16117 0.16823 Eigenvalues --- 0.22113 0.28794 0.31182 0.33496 0.33617 Eigenvalues --- 0.33897 0.33993 0.34128 0.34414 0.34908 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.22073176D-08 EMin= 2.93542370D-03 Quartic linear search produced a step of 0.01247. Iteration 1 RMS(Cart)= 0.00043627 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00001 -0.00000 -0.00002 -0.00002 2.07143 R2 2.89526 0.00008 -0.00001 0.00024 0.00023 2.89549 R3 2.07307 -0.00000 0.00000 -0.00003 -0.00003 2.07304 R4 2.07376 -0.00001 -0.00000 -0.00002 -0.00002 2.07374 R5 2.89529 -0.00001 -0.00000 0.00000 0.00000 2.89529 R6 2.07603 -0.00001 -0.00000 -0.00002 -0.00002 2.07601 R7 2.07584 -0.00001 0.00000 -0.00005 -0.00004 2.07580 R8 2.07351 0.00000 -0.00000 0.00002 0.00002 2.07353 R9 2.07146 -0.00000 -0.00000 -0.00000 -0.00000 2.07145 R10 2.07328 -0.00000 0.00000 -0.00001 -0.00001 2.07327 A1 1.94673 0.00001 -0.00000 0.00001 -0.00000 1.94673 A2 1.88327 -0.00017 0.00024 0.00001 0.00025 1.88352 A3 1.87614 0.00015 -0.00023 -0.00008 -0.00031 1.87583 A4 1.94184 -0.00007 0.00012 0.00008 0.00020 1.94204 A5 1.93712 0.00011 -0.00013 0.00009 -0.00004 1.93708 A6 1.87562 -0.00002 0.00000 -0.00011 -0.00011 1.87551 A7 1.97185 -0.00002 0.00000 -0.00015 -0.00015 1.97170 A8 1.90810 0.00001 0.00002 -0.00001 0.00001 1.90811 A9 1.91039 0.00003 -0.00003 0.00030 0.00027 1.91066 A10 1.90699 0.00016 -0.00025 -0.00006 -0.00031 1.90668 A11 1.91172 -0.00017 0.00025 -0.00009 0.00017 1.91188 A12 1.85088 -0.00001 0.00000 0.00001 0.00001 1.85089 A13 1.94046 -0.00001 -0.00001 0.00001 -0.00001 1.94046 A14 1.94666 0.00001 -0.00000 0.00006 0.00005 1.94672 A15 1.93853 -0.00000 0.00001 -0.00007 -0.00005 1.93847 A16 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87944 A17 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A18 1.88008 -0.00000 -0.00000 0.00003 0.00002 1.88010 D1 3.07876 0.00046 0.00000 0.00000 0.00000 3.07876 D2 0.95120 0.00026 0.00030 0.00019 0.00049 0.95169 D3 -1.06916 0.00025 0.00031 0.00001 0.00031 -1.06885 D4 -1.10054 0.00019 0.00038 0.00007 0.00045 -1.10009 D5 3.05509 -0.00000 0.00068 0.00025 0.00094 3.05602 D6 1.03472 -0.00002 0.00069 0.00007 0.00076 1.03548 D7 0.98716 0.00019 0.00038 0.00003 0.00042 0.98757 D8 -1.14040 -0.00001 0.00069 0.00022 0.00090 -1.13950 D9 3.12242 -0.00002 0.00069 0.00004 0.00073 3.12315 D10 1.04008 -0.00007 0.00016 0.00062 0.00078 1.04085 D11 3.13810 -0.00007 0.00015 0.00065 0.00080 3.13890 D12 -1.04758 -0.00007 0.00016 0.00067 0.00083 -1.04675 D13 -3.11493 0.00004 0.00001 0.00047 0.00047 -3.11446 D14 -1.01691 0.00004 0.00000 0.00049 0.00050 -1.01641 D15 1.08060 0.00005 0.00000 0.00052 0.00053 1.08113 D16 -1.09444 0.00003 0.00001 0.00039 0.00041 -1.09403 D17 1.00358 0.00003 0.00001 0.00042 0.00043 1.00401 D18 3.10108 0.00003 0.00001 0.00045 0.00046 3.10155 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.541962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.097 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5392 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.9035 -DE/DX = -0.0002 ! ! A3 A(1,2,10) 107.4949 -DE/DX = 0.0002 ! ! A4 A(3,2,9) 111.2594 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 110.9889 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.4652 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9785 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3259 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.457 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.2627 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 109.5332 -DE/DX = -0.0002 ! ! A12 A(8,3,11) 106.0474 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1804 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5354 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0693 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6843 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7205 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.4 -DE/DX = 0.0005 ! ! D2 D(1,2,3,8) 54.5 -DE/DX = 0.0003 ! ! D3 D(1,2,3,11) -61.2584 -DE/DX = 0.0002 ! ! D4 D(9,2,3,4) -63.0564 -DE/DX = 0.0002 ! ! D5 D(9,2,3,8) 175.0435 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 59.2852 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 56.5599 -DE/DX = 0.0002 ! ! D8 D(10,2,3,8) -65.3401 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 178.9015 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.5921 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.7999 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -60.022 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -178.4723 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -58.2645 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 61.9136 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.7069 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.5009 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.6791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649697 RMS(Int)= 0.00731410 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00731391 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731391 Iteration 1 RMS(Cart)= 0.00404944 RMS(Int)= 0.00455879 Iteration 2 RMS(Cart)= 0.00252414 RMS(Int)= 0.00506575 Iteration 3 RMS(Cart)= 0.00157333 RMS(Int)= 0.00580003 Iteration 4 RMS(Cart)= 0.00098066 RMS(Int)= 0.00636643 Iteration 5 RMS(Cart)= 0.00061124 RMS(Int)= 0.00675068 Iteration 6 RMS(Cart)= 0.00038098 RMS(Int)= 0.00700019 Iteration 7 RMS(Cart)= 0.00023745 RMS(Int)= 0.00715916 Iteration 8 RMS(Cart)= 0.00014800 RMS(Int)= 0.00725949 Iteration 9 RMS(Cart)= 0.00009225 RMS(Int)= 0.00732249 Iteration 10 RMS(Cart)= 0.00005749 RMS(Int)= 0.00736193 Iteration 11 RMS(Cart)= 0.00003584 RMS(Int)= 0.00738658 Iteration 12 RMS(Cart)= 0.00002234 RMS(Int)= 0.00740197 Iteration 13 RMS(Cart)= 0.00001392 RMS(Int)= 0.00741157 Iteration 14 RMS(Cart)= 0.00000868 RMS(Int)= 0.00741756 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.00742129 Iteration 16 RMS(Cart)= 0.00000337 RMS(Int)= 0.00742362 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00742507 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742598 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00742654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787927 -0.564429 1.503163 2 6 0 0.006549 0.034494 1.042873 3 6 0 1.396209 -0.492106 1.416051 4 6 0 2.532280 0.322576 0.789097 5 1 0 2.483757 1.374124 1.098765 6 1 0 3.514800 -0.065653 1.081527 7 1 0 2.476445 0.299062 -0.306363 8 1 0 1.473628 -1.548887 1.126030 9 1 0 -0.126178 1.061683 1.404423 10 1 0 -0.144429 0.045992 -0.044018 11 1 0 1.517187 -0.467016 2.507553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096252 0.000000 3 C 2.187069 1.532228 0.000000 4 C 3.510048 2.554742 1.532133 0.000000 5 H 3.824322 2.816787 2.183173 1.097270 0.000000 6 H 4.352012 3.509892 2.186823 1.096167 1.770962 7 H 3.830943 2.826803 2.181642 1.097135 1.769237 8 H 2.495199 2.160169 1.098587 2.176383 3.092749 9 H 1.758380 1.097020 2.175329 2.827066 2.646281 10 H 1.783389 1.097387 2.189730 2.816975 3.158678 11 H 2.516314 2.163060 1.098473 2.146383 2.511720 6 7 8 9 10 6 H 0.000000 7 H 1.771281 0.000000 8 H 2.523558 2.544073 0.000000 9 H 3.825162 3.206560 3.074404 0.000000 10 H 3.830048 2.646100 2.555535 1.769165 0.000000 11 H 2.486986 3.070045 1.755263 2.500893 3.087825 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4281880 8.3581565 7.4072499 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2520672567 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003788 -0.002397 -0.011320 Rot= 0.999998 -0.001468 0.000960 -0.000669 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144082739 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011542 -0.001265770 -0.001740939 2 6 -0.000002888 0.002252031 0.003171271 3 6 -0.000013283 0.001113441 0.001408976 4 6 -0.000002768 -0.001422741 -0.001905861 5 1 -0.000332380 -0.000256377 0.000180424 6 1 -0.000004616 -0.000039898 -0.000055853 7 1 0.000334793 0.000243596 -0.000199120 8 1 0.001595670 0.000607819 -0.000887383 9 1 0.000294739 0.000983552 -0.000988608 10 1 -0.000261226 -0.001220644 0.000584507 11 1 -0.001619582 -0.000995009 0.000432587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171271 RMS 0.001107861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918102 RMS 0.000707279 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01431 0.04175 0.04294 0.05338 Eigenvalues --- 0.05397 0.05501 0.07649 0.11233 0.12431 Eigenvalues --- 0.13205 0.14628 0.15458 0.16119 0.16809 Eigenvalues --- 0.22097 0.28798 0.31160 0.33497 0.33618 Eigenvalues --- 0.33899 0.33994 0.34129 0.34415 0.34912 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.15143976D-04 EMin= 2.93529657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01644373 RMS(Int)= 0.00025037 Iteration 2 RMS(Cart)= 0.00022986 RMS(Int)= 0.00005299 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005299 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07162 -0.00005 0.00000 -0.00015 -0.00015 2.07147 R2 2.89549 -0.00003 0.00000 -0.00047 -0.00047 2.89503 R3 2.07307 0.00056 0.00000 0.00037 0.00037 2.07344 R4 2.07376 -0.00056 0.00000 -0.00034 -0.00034 2.07343 R5 2.89531 0.00002 0.00000 -0.00004 -0.00004 2.89527 R6 2.07603 -0.00024 0.00000 -0.00009 -0.00009 2.07594 R7 2.07581 0.00023 0.00000 0.00016 0.00016 2.07597 R8 2.07354 -0.00018 0.00000 -0.00015 -0.00015 2.07339 R9 2.07146 -0.00000 0.00000 -0.00000 -0.00000 2.07145 R10 2.07328 0.00018 0.00000 0.00013 0.00013 2.07341 A1 1.94686 -0.00000 0.00000 -0.00005 -0.00018 1.94668 A2 1.86032 0.00087 0.00000 0.01923 0.01911 1.87943 A3 1.89851 -0.00080 0.00000 -0.01824 -0.01837 1.88014 A4 1.92972 0.00071 0.00000 0.00959 0.00954 1.93927 A5 1.94938 -0.00071 0.00000 -0.00974 -0.00980 1.93958 A6 1.87545 -0.00001 0.00000 0.00018 0.00021 1.87567 A7 1.97153 -0.00000 0.00000 0.00032 0.00024 1.97177 A8 1.90733 0.00119 0.00000 0.00209 0.00200 1.90933 A9 1.91139 -0.00117 0.00000 -0.00225 -0.00235 1.90904 A10 1.92966 -0.00180 0.00000 -0.02001 -0.01998 1.90969 A11 1.88893 0.00180 0.00000 0.02019 0.02022 1.90915 A12 1.85098 -0.00002 0.00000 -0.00014 -0.00003 1.85094 A13 1.94046 -0.00073 0.00000 -0.00098 -0.00098 1.93948 A14 1.94672 -0.00000 0.00000 -0.00006 -0.00006 1.94666 A15 1.93847 0.00074 0.00000 0.00105 0.00105 1.93952 A16 1.87943 0.00026 0.00000 0.00033 0.00033 1.87976 A17 1.87557 -0.00000 0.00000 0.00001 0.00001 1.87557 A18 1.88010 -0.00026 0.00000 -0.00035 -0.00035 1.87975 D1 3.14159 -0.00192 0.00000 0.00000 0.00000 3.14159 D2 0.98565 -0.00046 0.00000 0.02408 0.02409 1.00974 D3 -1.03497 -0.00045 0.00000 0.02433 0.02433 -1.01064 D4 -1.07473 -0.00037 0.00000 0.03029 0.03033 -1.04440 D5 3.05252 0.00109 0.00000 0.05437 0.05442 3.10694 D6 1.03190 0.00110 0.00000 0.05462 0.05465 1.08655 D7 1.01279 -0.00037 0.00000 0.03054 0.03050 1.04329 D8 -1.14315 0.00108 0.00000 0.05462 0.05459 -1.08856 D9 3.11942 0.00110 0.00000 0.05487 0.05482 -3.10895 D10 1.03046 -0.00007 0.00000 0.01280 0.01280 1.04326 D11 3.12850 -0.00023 0.00000 0.01250 0.01250 3.14100 D12 -1.05715 -0.00007 0.00000 0.01274 0.01274 -1.04441 D13 -3.10917 0.00013 0.00000 0.00083 0.00089 -3.10828 D14 -1.01113 -0.00004 0.00000 0.00053 0.00060 -1.01053 D15 1.08640 0.00013 0.00000 0.00077 0.00083 1.08723 D16 -1.08891 0.00015 0.00000 0.00134 0.00128 -1.08763 D17 1.00913 -0.00001 0.00000 0.00105 0.00098 1.01012 D18 3.10666 0.00015 0.00000 0.00128 0.00122 3.10788 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.056923 0.001800 NO RMS Displacement 0.016445 0.001200 NO Predicted change in Energy=-1.602750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787465 -0.558589 1.511569 2 6 0 0.006663 0.038976 1.049102 3 6 0 1.396188 -0.488068 1.421139 4 6 0 2.532280 0.324386 0.791397 5 1 0 2.492010 1.373464 1.110202 6 1 0 3.514622 -0.072118 1.073116 7 1 0 2.468472 0.310424 -0.303859 8 1 0 1.483015 -1.538398 1.111210 9 1 0 -0.123209 1.077601 1.378148 10 1 0 -0.147380 0.015870 -0.036994 11 1 0 1.507124 -0.483707 2.514072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096174 0.000000 3 C 2.186662 1.531982 0.000000 4 C 3.509843 2.554724 1.532110 0.000000 5 H 3.827386 2.821620 2.182387 1.097189 0.000000 6 H 4.351649 3.509800 2.186755 1.096165 1.771107 7 H 3.827805 2.822179 2.182430 1.097202 1.769231 8 H 2.505073 2.161385 1.098539 2.161759 3.081723 9 H 1.770920 1.097215 2.182140 2.821920 2.645505 10 H 1.771372 1.097209 2.182363 2.821700 3.182059 11 H 2.505147 2.161185 1.098558 2.161381 2.527833 6 7 8 9 10 6 H 0.000000 7 H 1.771110 0.000000 8 H 2.505764 2.528179 0.000000 9 H 3.827364 3.183476 3.081341 0.000000 10 H 3.827577 2.645876 2.528302 1.769318 0.000000 11 H 2.505156 3.081489 1.755272 2.527053 3.081380 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4330616 8.3583439 7.4081065 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2551884584 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001091 0.003735 0.006323 Rot= 1.000000 0.000238 -0.000283 0.000191 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144242682 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002050 -0.000015909 -0.000037699 2 6 -0.000044928 0.000062539 0.000017658 3 6 0.000030722 -0.000017914 0.000081832 4 6 0.000002101 -0.000031244 -0.000021372 5 1 -0.000002737 0.000002645 0.000004330 6 1 -0.000000894 0.000002595 -0.000003665 7 1 -0.000003424 0.000003315 0.000001082 8 1 0.000028892 0.000016727 -0.000012918 9 1 -0.000001061 0.000006475 -0.000030823 10 1 -0.000019551 -0.000009399 0.000015487 11 1 0.000008830 -0.000019830 -0.000013910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081832 RMS 0.000025254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081237 RMS 0.000017420 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 51 out of 101 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= -1.60D-04 DEPred=-1.60D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.3673D+00 3.9292D-01 Trust test= 9.98D-01 RLast= 1.31D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01436 0.04188 0.04271 0.05334 Eigenvalues --- 0.05398 0.05506 0.07649 0.11243 0.12425 Eigenvalues --- 0.13205 0.14628 0.15462 0.16108 0.16820 Eigenvalues --- 0.22111 0.28798 0.31185 0.33496 0.33617 Eigenvalues --- 0.33892 0.33993 0.34128 0.34416 0.34908 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.26301638D-08 EMin= 2.93536238D-03 Quartic linear search produced a step of 0.01512. Iteration 1 RMS(Cart)= 0.00043951 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00001 -0.00000 -0.00002 -0.00003 2.07144 R2 2.89503 0.00008 -0.00001 0.00026 0.00025 2.89527 R3 2.07344 -0.00000 0.00001 -0.00004 -0.00003 2.07340 R4 2.07343 -0.00001 -0.00001 -0.00002 -0.00002 2.07340 R5 2.89527 -0.00001 -0.00000 0.00000 -0.00000 2.89527 R6 2.07594 -0.00001 -0.00000 -0.00002 -0.00002 2.07592 R7 2.07597 -0.00001 0.00000 -0.00005 -0.00005 2.07593 R8 2.07339 0.00000 -0.00000 0.00002 0.00002 2.07341 R9 2.07145 -0.00000 -0.00000 -0.00000 -0.00000 2.07145 R10 2.07341 -0.00000 0.00000 -0.00001 -0.00001 2.07340 A1 1.94668 0.00000 -0.00000 -0.00003 -0.00003 1.94664 A2 1.87943 0.00001 0.00029 0.00003 0.00032 1.87975 A3 1.88014 -0.00003 -0.00028 -0.00008 -0.00036 1.87977 A4 1.93927 0.00002 0.00014 0.00009 0.00023 1.93950 A5 1.93958 0.00001 -0.00015 0.00007 -0.00008 1.93950 A6 1.87567 -0.00002 0.00000 -0.00009 -0.00009 1.87558 A7 1.97177 -0.00002 0.00000 -0.00015 -0.00015 1.97162 A8 1.90933 0.00002 0.00003 -0.00002 0.00000 1.90934 A9 1.90904 0.00002 -0.00004 0.00032 0.00028 1.90932 A10 1.90969 -0.00002 -0.00030 -0.00005 -0.00035 1.90934 A11 1.90915 0.00001 0.00031 -0.00010 0.00021 1.90936 A12 1.85094 -0.00001 -0.00000 0.00001 0.00002 1.85096 A13 1.93948 -0.00001 -0.00001 0.00002 0.00000 1.93948 A14 1.94666 0.00001 -0.00000 0.00006 0.00006 1.94672 A15 1.93952 -0.00000 0.00002 -0.00008 -0.00007 1.93946 A16 1.87976 0.00000 0.00000 -0.00001 -0.00001 1.87976 A17 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A18 1.87975 -0.00000 -0.00001 0.00003 0.00003 1.87978 D1 3.14159 -0.00003 0.00000 0.00000 0.00000 3.14159 D2 1.00974 -0.00000 0.00036 0.00018 0.00055 1.01029 D3 -1.01064 -0.00002 0.00037 -0.00000 0.00037 -1.01027 D4 -1.04440 -0.00000 0.00046 0.00009 0.00055 -1.04385 D5 3.10694 0.00003 0.00082 0.00027 0.00109 3.10803 D6 1.08655 0.00001 0.00083 0.00008 0.00091 1.08747 D7 1.04329 -0.00000 0.00046 0.00008 0.00054 1.04382 D8 -1.08856 0.00002 0.00083 0.00026 0.00108 -1.08748 D9 -3.10895 0.00001 0.00083 0.00008 0.00090 -3.10804 D10 1.04326 0.00001 0.00019 0.00049 0.00069 1.04394 D11 3.14100 0.00001 0.00019 0.00053 0.00072 -3.14146 D12 -1.04441 0.00001 0.00019 0.00056 0.00075 -1.04367 D13 -3.10828 0.00000 0.00001 0.00032 0.00034 -3.10794 D14 -1.01053 0.00000 0.00001 0.00036 0.00037 -1.01016 D15 1.08723 0.00001 0.00001 0.00039 0.00040 1.08763 D16 -1.08763 -0.00001 0.00002 0.00026 0.00028 -1.08736 D17 1.01012 -0.00001 0.00001 0.00030 0.00031 1.01042 D18 3.10788 -0.00001 0.00002 0.00032 0.00034 3.10822 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-6.687075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0972 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5363 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.6833 -DE/DX = 0.0 ! ! A3 A(1,2,10) 107.7238 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.1117 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.1298 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.4679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9743 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3966 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3799 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.417 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.3864 -DE/DX = 0.0 ! ! A12 A(8,3,11) 106.0513 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1239 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5352 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1266 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7024 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7018 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 57.8541 -DE/DX = 0.0 ! ! D3 D(1,2,3,11) -57.9054 -DE/DX = 0.0 ! ! D4 D(9,2,3,4) -59.8396 -DE/DX = 0.0 ! ! D5 D(9,2,3,8) 178.0145 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 62.255 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 59.7758 -DE/DX = 0.0 ! ! D8 D(10,2,3,8) -62.37 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -178.1295 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.7741 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) -180.0337 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.8405 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -178.0914 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.8992 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.294 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.3168 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.8754 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 178.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649729 RMS(Int)= 0.00731428 Iteration 2 RMS(Cart)= 0.00005907 RMS(Int)= 0.00731409 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731409 Iteration 1 RMS(Cart)= 0.00404991 RMS(Int)= 0.00455891 Iteration 2 RMS(Cart)= 0.00252456 RMS(Int)= 0.00506588 Iteration 3 RMS(Cart)= 0.00157364 RMS(Int)= 0.00580018 Iteration 4 RMS(Cart)= 0.00098086 RMS(Int)= 0.00636659 Iteration 5 RMS(Cart)= 0.00061137 RMS(Int)= 0.00675086 Iteration 6 RMS(Cart)= 0.00038106 RMS(Int)= 0.00700038 Iteration 7 RMS(Cart)= 0.00023751 RMS(Int)= 0.00715936 Iteration 8 RMS(Cart)= 0.00014803 RMS(Int)= 0.00725969 Iteration 9 RMS(Cart)= 0.00009227 RMS(Int)= 0.00732269 Iteration 10 RMS(Cart)= 0.00005751 RMS(Int)= 0.00736213 Iteration 11 RMS(Cart)= 0.00003584 RMS(Int)= 0.00738678 Iteration 12 RMS(Cart)= 0.00002234 RMS(Int)= 0.00740217 Iteration 13 RMS(Cart)= 0.00001392 RMS(Int)= 0.00741177 Iteration 14 RMS(Cart)= 0.00000868 RMS(Int)= 0.00741776 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.00742149 Iteration 16 RMS(Cart)= 0.00000337 RMS(Int)= 0.00742382 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00742527 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742618 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00742674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786592 -0.535883 1.540201 2 6 0 0.006516 0.031383 1.039228 3 6 0 1.396085 -0.497687 1.408759 4 6 0 2.532143 0.327352 0.795502 5 1 0 2.481895 1.373613 1.122111 6 1 0 3.514668 -0.064675 1.082791 7 1 0 2.478031 0.321569 -0.300350 8 1 0 1.475800 -1.551595 1.109244 9 1 0 -0.105525 1.073121 1.364961 10 1 0 -0.165279 0.004957 -0.044128 11 1 0 1.514579 -0.482315 2.500782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096259 0.000000 3 C 2.186966 1.532114 0.000000 4 C 3.509096 2.554563 1.532123 0.000000 5 H 3.808410 2.817083 2.182411 1.097206 0.000000 6 H 4.351104 3.509738 2.186812 1.096165 1.771113 7 H 3.844557 2.826140 2.182393 1.097202 1.769239 8 H 2.517104 2.160907 1.098537 2.178241 3.093418 9 H 1.755977 1.097212 2.173521 2.799598 2.616107 10 H 1.785675 1.097211 2.191207 2.843414 3.200135 11 H 2.494188 2.162009 1.098541 2.144522 2.506174 6 7 8 9 10 6 H 0.000000 7 H 1.771124 0.000000 8 H 2.523611 2.549542 0.000000 9 H 3.805260 3.164310 3.074917 0.000000 10 H 3.849261 2.674506 2.538949 1.769203 0.000000 11 H 2.487062 3.069334 1.755346 2.516786 3.088029 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4244199 8.3593821 7.4087289 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2554182324 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003604 -0.002638 -0.011090 Rot= 0.999998 -0.001470 0.000937 -0.000695 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144042427 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075486 -0.001750680 -0.002207414 2 6 0.000064586 0.002776145 0.003593762 3 6 -0.000022992 0.001352060 0.001847751 4 6 0.000029392 -0.001682105 -0.002312403 5 1 -0.000331609 -0.000261985 0.000175004 6 1 -0.000000422 -0.000040060 -0.000056133 7 1 0.000335721 0.000247286 -0.000192996 8 1 0.001601454 0.000616465 -0.000862897 9 1 0.000283841 0.000944307 -0.001037608 10 1 -0.000270120 -0.001184985 0.000635298 11 1 -0.001614363 -0.001016447 0.000417635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593762 RMS 0.001277399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401722 RMS 0.000787972 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01434 0.04174 0.04297 0.05338 Eigenvalues --- 0.05398 0.05501 0.07649 0.11235 0.12431 Eigenvalues --- 0.13207 0.14627 0.15457 0.16109 0.16806 Eigenvalues --- 0.22093 0.28802 0.31162 0.33496 0.33619 Eigenvalues --- 0.33895 0.33994 0.34128 0.34416 0.34913 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.14317811D-04 EMin= 2.93523230D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01641200 RMS(Int)= 0.00024907 Iteration 2 RMS(Cart)= 0.00022871 RMS(Int)= 0.00005266 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005266 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07163 -0.00005 0.00000 -0.00018 -0.00018 2.07145 R2 2.89528 0.00003 0.00000 -0.00005 -0.00005 2.89523 R3 2.07343 0.00056 0.00000 0.00035 0.00035 2.07378 R4 2.07343 -0.00056 0.00000 -0.00037 -0.00037 2.07306 R5 2.89529 0.00004 0.00000 -0.00000 -0.00000 2.89529 R6 2.07593 -0.00024 0.00000 -0.00013 -0.00013 2.07581 R7 2.07594 0.00023 0.00000 0.00013 0.00013 2.07607 R8 2.07342 -0.00018 0.00000 -0.00016 -0.00016 2.07326 R9 2.07145 -0.00000 0.00000 0.00000 0.00000 2.07146 R10 2.07341 0.00017 0.00000 0.00013 0.00013 2.07354 A1 1.94685 0.00002 0.00000 0.00009 -0.00005 1.94680 A2 1.85642 0.00105 0.00000 0.01913 0.01901 1.87543 A3 1.90231 -0.00098 0.00000 -0.01823 -0.01836 1.88395 A4 1.92716 0.00081 0.00000 0.00969 0.00964 1.93680 A5 1.95178 -0.00080 0.00000 -0.00957 -0.00962 1.94216 A6 1.87549 -0.00002 0.00000 0.00004 0.00008 1.87557 A7 1.97144 0.00004 0.00000 0.00047 0.00039 1.97184 A8 1.90852 0.00119 0.00000 0.00226 0.00217 1.91069 A9 1.91002 -0.00118 0.00000 -0.00211 -0.00221 1.90781 A10 1.93230 -0.00200 0.00000 -0.02008 -0.02005 1.91225 A11 1.88638 0.00197 0.00000 0.02004 0.02006 1.90645 A12 1.85108 -0.00003 0.00000 -0.00031 -0.00021 1.85087 A13 1.93948 -0.00073 0.00000 -0.00101 -0.00101 1.93847 A14 1.94672 0.00000 0.00000 -0.00007 -0.00007 1.94665 A15 1.93946 0.00074 0.00000 0.00107 0.00107 1.94053 A16 1.87975 0.00026 0.00000 0.00034 0.00034 1.88009 A17 1.87557 -0.00000 0.00000 0.00001 0.00001 1.87557 A18 1.87977 -0.00027 0.00000 -0.00034 -0.00034 1.87943 D1 -3.07877 -0.00240 0.00000 0.00000 0.00000 -3.07876 D2 1.04425 -0.00073 0.00000 0.02399 0.02401 1.06826 D3 -0.97639 -0.00070 0.00000 0.02429 0.02428 -0.95211 D4 -1.01844 -0.00056 0.00000 0.03018 0.03022 -0.98822 D5 3.10458 0.00111 0.00000 0.05417 0.05422 -3.12439 D6 1.08393 0.00114 0.00000 0.05446 0.05449 1.13843 D7 1.06899 -0.00057 0.00000 0.03047 0.03042 1.09941 D8 -1.09118 0.00110 0.00000 0.05446 0.05443 -1.03675 D9 -3.11182 0.00113 0.00000 0.05475 0.05470 -3.05713 D10 1.03355 0.00001 0.00000 0.01283 0.01283 1.04638 D11 3.13133 -0.00015 0.00000 0.01253 0.01253 -3.13933 D12 -1.05407 0.00001 0.00000 0.01278 0.01278 -1.04128 D13 -3.10262 0.00009 0.00000 0.00105 0.00111 -3.10151 D14 -1.00484 -0.00007 0.00000 0.00075 0.00081 -1.00403 D15 1.09295 0.00009 0.00000 0.00100 0.00106 1.09401 D16 -1.08227 0.00011 0.00000 0.00130 0.00124 -1.08104 D17 1.01551 -0.00006 0.00000 0.00100 0.00094 1.01644 D18 3.11330 0.00011 0.00000 0.00125 0.00119 3.11449 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.056017 0.001800 NO RMS Displacement 0.016412 0.001200 NO Predicted change in Energy=-1.598388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786319 -0.529619 1.548237 2 6 0 0.006498 0.036086 1.045247 3 6 0 1.396085 -0.493565 1.413773 4 6 0 2.532429 0.329080 0.797841 5 1 0 2.490573 1.372730 1.133575 6 1 0 3.514677 -0.071258 1.074428 7 1 0 2.470495 0.332875 -0.297672 8 1 0 1.485320 -1.540851 1.094607 9 1 0 -0.103230 1.087996 1.338032 10 1 0 -0.168844 -0.024686 -0.035960 11 1 0 1.504639 -0.498948 2.506993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096166 0.000000 3 C 2.186840 1.532088 0.000000 4 C 3.509209 2.554874 1.532121 0.000000 5 H 3.811680 2.822242 2.181621 1.097120 0.000000 6 H 4.351225 3.509942 2.186763 1.096167 1.771267 7 H 3.841629 2.821843 2.183209 1.097269 1.769228 8 H 2.527590 2.162425 1.098470 2.163596 3.082370 9 H 1.768467 1.097396 2.180600 2.795435 2.617383 10 H 1.773672 1.097017 2.184164 2.849078 3.223830 11 H 2.483675 2.160414 1.098610 2.159440 2.522206 6 7 8 9 10 6 H 0.000000 7 H 1.770960 0.000000 8 H 2.505674 2.533744 0.000000 9 H 3.808229 3.141624 3.081166 0.000000 10 H 3.847526 2.676276 2.512606 1.769243 0.000000 11 H 2.505077 3.080739 1.755212 2.543640 3.080921 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4327021 8.3574993 7.4075032 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2533351140 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000938 0.003938 0.006127 Rot= 1.000000 0.000239 -0.000261 0.000216 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144202312 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021646 -0.000444921 -0.000554025 2 6 -0.000018624 0.000500842 0.000520497 3 6 0.000032611 0.000264796 0.000490259 4 6 -0.000002982 -0.000316438 -0.000412555 5 1 -0.000002348 0.000003065 0.000003934 6 1 -0.000000837 0.000003031 -0.000003274 7 1 -0.000003593 0.000002443 0.000001931 8 1 0.000029535 0.000017578 -0.000015589 9 1 -0.000000023 0.000006216 -0.000033473 10 1 -0.000018760 -0.000014092 0.000016654 11 1 0.000006666 -0.000022519 -0.000014359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554025 RMS 0.000221126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516745 RMS 0.000125179 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 52 out of 101 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= -1.60D-04 DEPred=-1.60D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.3673D+00 3.9185D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01435 0.04187 0.04273 0.05334 Eigenvalues --- 0.05399 0.05505 0.07648 0.11246 0.12426 Eigenvalues --- 0.13207 0.14627 0.15461 0.16102 0.16818 Eigenvalues --- 0.22109 0.28802 0.31184 0.33495 0.33618 Eigenvalues --- 0.33888 0.33993 0.34128 0.34418 0.34909 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.41226700D-08 EMin= 2.93555796D-03 Quartic linear search produced a step of 0.01786. Iteration 1 RMS(Cart)= 0.00045493 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00001 -0.00000 -0.00002 -0.00003 2.07143 R2 2.89523 0.00008 -0.00000 0.00026 0.00026 2.89549 R3 2.07378 -0.00000 0.00001 -0.00004 -0.00004 2.07374 R4 2.07306 -0.00001 -0.00001 -0.00001 -0.00002 2.07304 R5 2.89529 -0.00001 -0.00000 -0.00000 -0.00000 2.89529 R6 2.07581 -0.00001 -0.00000 -0.00001 -0.00002 2.07579 R7 2.07607 -0.00001 0.00000 -0.00005 -0.00005 2.07602 R8 2.07326 0.00000 -0.00000 0.00002 0.00002 2.07328 R9 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R10 2.07354 -0.00000 0.00000 -0.00002 -0.00001 2.07352 A1 1.94680 -0.00000 -0.00000 -0.00006 -0.00006 1.94674 A2 1.87543 0.00019 0.00034 0.00006 0.00040 1.87583 A3 1.88395 -0.00020 -0.00033 -0.00009 -0.00042 1.88353 A4 1.93680 0.00012 0.00017 0.00010 0.00027 1.93707 A5 1.94216 -0.00009 -0.00017 0.00005 -0.00012 1.94204 A6 1.87557 -0.00002 0.00000 -0.00006 -0.00006 1.87551 A7 1.97184 -0.00002 0.00001 -0.00015 -0.00015 1.97169 A8 1.91069 0.00003 0.00004 -0.00005 -0.00002 1.91067 A9 1.90781 0.00001 -0.00004 0.00034 0.00030 1.90811 A10 1.91225 -0.00020 -0.00036 -0.00003 -0.00039 1.91186 A11 1.90645 0.00019 0.00036 -0.00011 0.00025 1.90670 A12 1.85087 -0.00001 -0.00000 0.00002 0.00002 1.85089 A13 1.93847 -0.00001 -0.00002 0.00003 0.00002 1.93849 A14 1.94665 0.00001 -0.00000 0.00006 0.00006 1.94671 A15 1.94053 -0.00000 0.00002 -0.00010 -0.00008 1.94044 A16 1.88009 -0.00000 0.00001 -0.00002 -0.00001 1.88008 A17 1.87557 0.00000 0.00000 -0.00002 -0.00002 1.87556 A18 1.87943 -0.00000 -0.00001 0.00003 0.00003 1.87946 D1 -3.07876 -0.00052 0.00000 0.00000 0.00000 -3.07876 D2 1.06826 -0.00026 0.00043 0.00019 0.00061 1.06887 D3 -0.95211 -0.00028 0.00043 0.00000 0.00043 -0.95168 D4 -0.98822 -0.00020 0.00054 0.00010 0.00064 -0.98758 D5 -3.12439 0.00005 0.00097 0.00029 0.00126 -3.12313 D6 1.13843 0.00004 0.00097 0.00010 0.00107 1.13950 D7 1.09941 -0.00020 0.00054 0.00012 0.00066 1.10007 D8 -1.03675 0.00005 0.00097 0.00030 0.00127 -1.03548 D9 -3.05713 0.00004 0.00098 0.00012 0.00109 -3.05603 D10 1.04638 0.00009 0.00023 0.00039 0.00062 1.04699 D11 -3.13933 0.00009 0.00022 0.00043 0.00066 -3.13867 D12 -1.04128 0.00009 0.00023 0.00045 0.00068 -1.04061 D13 -3.10151 -0.00004 0.00002 0.00019 0.00021 -3.10130 D14 -1.00403 -0.00004 0.00001 0.00023 0.00025 -1.00378 D15 1.09401 -0.00004 0.00002 0.00025 0.00027 1.09428 D16 -1.08104 -0.00005 0.00002 0.00013 0.00015 -1.08088 D17 1.01644 -0.00005 0.00002 0.00018 0.00020 1.01664 D18 3.11449 -0.00005 0.00002 0.00020 0.00022 3.11470 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-8.045174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,10) 1.097 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5435 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.4541 -DE/DX = 0.0002 ! ! A3 A(1,2,10) 107.9422 -DE/DX = -0.0002 ! ! A4 A(3,2,9) 110.9707 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 111.2777 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.4621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9779 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4745 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3096 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.5638 -DE/DX = -0.0002 ! ! A11 A(4,3,11) 109.2315 -DE/DX = 0.0002 ! ! A12 A(8,3,11) 106.0473 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0662 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5349 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1839 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7213 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6835 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.4001 -DE/DX = -0.0005 ! ! D2 D(1,2,3,8) 61.2067 -DE/DX = -0.0003 ! ! D3 D(1,2,3,11) -54.5521 -DE/DX = -0.0003 ! ! D4 D(9,2,3,4) -56.621 -DE/DX = -0.0002 ! ! D5 D(9,2,3,8) -179.0141 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 65.227 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 62.9915 -DE/DX = -0.0002 ! ! D8 D(10,2,3,8) -59.4017 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -175.1605 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.9531 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.8701 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.6612 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.7036 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.5269 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.682 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -61.9388 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 58.238 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 178.4469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649721 RMS(Int)= 0.00731428 Iteration 2 RMS(Cart)= 0.00005905 RMS(Int)= 0.00731409 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731409 Iteration 1 RMS(Cart)= 0.00404994 RMS(Int)= 0.00455869 Iteration 2 RMS(Cart)= 0.00252457 RMS(Int)= 0.00506564 Iteration 3 RMS(Cart)= 0.00157361 RMS(Int)= 0.00579988 Iteration 4 RMS(Cart)= 0.00098081 RMS(Int)= 0.00636623 Iteration 5 RMS(Cart)= 0.00061131 RMS(Int)= 0.00675043 Iteration 6 RMS(Cart)= 0.00038101 RMS(Int)= 0.00699989 Iteration 7 RMS(Cart)= 0.00023746 RMS(Int)= 0.00715882 Iteration 8 RMS(Cart)= 0.00014800 RMS(Int)= 0.00725911 Iteration 9 RMS(Cart)= 0.00009224 RMS(Int)= 0.00732209 Iteration 10 RMS(Cart)= 0.00005749 RMS(Int)= 0.00736151 Iteration 11 RMS(Cart)= 0.00003583 RMS(Int)= 0.00738615 Iteration 12 RMS(Cart)= 0.00002233 RMS(Int)= 0.00740153 Iteration 13 RMS(Cart)= 0.00001392 RMS(Int)= 0.00741112 Iteration 14 RMS(Cart)= 0.00000867 RMS(Int)= 0.00741711 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.00742084 Iteration 16 RMS(Cart)= 0.00000337 RMS(Int)= 0.00742316 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00742461 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742552 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00742608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.784145 -0.505743 1.575908 2 6 0 0.006269 0.028239 1.035653 3 6 0 1.396058 -0.503197 1.401419 4 6 0 2.532067 0.332022 0.801984 5 1 0 2.480048 1.372719 1.145433 6 1 0 3.514621 -0.063699 1.084070 7 1 0 2.479649 0.343968 -0.293966 8 1 0 1.478275 -1.554117 1.092483 9 1 0 -0.085822 1.082889 1.324609 10 1 0 -0.186993 -0.035620 -0.042320 11 1 0 1.512294 -0.497620 2.493828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096250 0.000000 3 C 2.187176 1.532228 0.000000 4 C 3.506861 2.554710 1.532132 0.000000 5 H 3.790631 2.817670 2.181656 1.097138 0.000000 6 H 4.349333 3.509891 2.186820 1.096167 1.771272 7 H 3.856266 2.825807 2.183160 1.097268 1.769236 8 H 2.539947 2.161916 1.098469 2.179997 3.093981 9 H 1.753442 1.097390 2.171988 2.773135 2.588396 10 H 1.787810 1.097020 2.192956 2.870766 3.241494 11 H 2.473111 2.161230 1.098590 2.142564 2.500577 6 7 8 9 10 6 H 0.000000 7 H 1.770973 0.000000 8 H 2.523514 2.554940 0.000000 9 H 3.786253 3.122087 3.074749 0.000000 10 H 3.869301 2.705253 2.523238 1.769122 0.000000 11 H 2.486970 3.068525 1.755309 2.533586 3.087566 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4202847 8.3587800 7.4088935 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2548186661 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003415 -0.002862 -0.010842 Rot= 0.999998 -0.001472 0.000913 -0.000720 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143921753 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000192748 -0.002273430 -0.002628016 2 6 0.000172954 0.003354973 0.003957619 3 6 -0.000044905 0.001564670 0.002307103 4 6 0.000064103 -0.001929521 -0.002724473 5 1 -0.000329823 -0.000266756 0.000169355 6 1 0.000003814 -0.000039655 -0.000055454 7 1 0.000335974 0.000250327 -0.000185878 8 1 0.001605795 0.000625915 -0.000840523 9 1 0.000269808 0.000903247 -0.001087140 10 1 -0.000277095 -0.001149749 0.000684415 11 1 -0.001607876 -0.001040020 0.000402990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003957619 RMS 0.001454883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002882919 RMS 0.000876345 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01433 0.04172 0.04298 0.05339 Eigenvalues --- 0.05399 0.05500 0.07648 0.11238 0.12431 Eigenvalues --- 0.13208 0.14626 0.15456 0.16103 0.16804 Eigenvalues --- 0.22091 0.28806 0.31161 0.33495 0.33620 Eigenvalues --- 0.33891 0.33994 0.34128 0.34418 0.34914 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.15233544D-04 EMin= 2.93542988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01644197 RMS(Int)= 0.00025011 Iteration 2 RMS(Cart)= 0.00022964 RMS(Int)= 0.00005289 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005289 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07161 -0.00005 0.00000 -0.00021 -0.00021 2.07141 R2 2.89549 0.00009 0.00000 0.00037 0.00037 2.89586 R3 2.07377 0.00056 0.00000 0.00032 0.00032 2.07408 R4 2.07307 -0.00056 0.00000 -0.00039 -0.00039 2.07268 R5 2.89531 0.00007 0.00000 0.00004 0.00004 2.89535 R6 2.07581 -0.00024 0.00000 -0.00016 -0.00016 2.07565 R7 2.07603 0.00023 0.00000 0.00010 0.00010 2.07613 R8 2.07329 -0.00018 0.00000 -0.00016 -0.00016 2.07313 R9 2.07145 0.00000 0.00000 0.00001 0.00001 2.07147 R10 2.07354 0.00017 0.00000 0.00012 0.00012 2.07366 A1 1.94701 0.00004 0.00000 0.00022 0.00008 1.94709 A2 1.85236 0.00123 0.00000 0.01913 0.01900 1.87136 A3 1.90592 -0.00115 0.00000 -0.01831 -0.01844 1.88748 A4 1.92473 0.00091 0.00000 0.00986 0.00981 1.93454 A5 1.95430 -0.00089 0.00000 -0.00945 -0.00951 1.94479 A6 1.87538 -0.00003 0.00000 -0.00010 -0.00006 1.87532 A7 1.97149 0.00009 0.00000 0.00062 0.00054 1.97204 A8 1.90983 0.00118 0.00000 0.00238 0.00229 1.91212 A9 1.90877 -0.00119 0.00000 -0.00192 -0.00202 1.90675 A10 1.93479 -0.00219 0.00000 -0.02022 -0.02019 1.91460 A11 1.88370 0.00213 0.00000 0.01995 0.01997 1.90367 A12 1.85105 -0.00003 0.00000 -0.00049 -0.00038 1.85067 A13 1.93849 -0.00073 0.00000 -0.00101 -0.00101 1.93748 A14 1.94672 0.00000 0.00000 -0.00008 -0.00008 1.94664 A15 1.94044 0.00074 0.00000 0.00106 0.00106 1.94150 A16 1.88008 0.00026 0.00000 0.00034 0.00034 1.88042 A17 1.87556 -0.00000 0.00000 0.00001 0.00001 1.87557 A18 1.87945 -0.00027 0.00000 -0.00032 -0.00032 1.87913 D1 -3.01593 -0.00288 0.00000 0.00000 0.00000 -3.01593 D2 1.10284 -0.00100 0.00000 0.02402 0.02404 1.12688 D3 -0.91780 -0.00095 0.00000 0.02435 0.02435 -0.89345 D4 -0.96212 -0.00075 0.00000 0.03022 0.03026 -0.93186 D5 -3.12653 0.00113 0.00000 0.05424 0.05430 -3.07223 D6 1.13601 0.00118 0.00000 0.05458 0.05461 1.19062 D7 1.12518 -0.00076 0.00000 0.03056 0.03052 1.15570 D8 -1.03923 0.00112 0.00000 0.05458 0.05455 -0.98468 D9 -3.05987 0.00117 0.00000 0.05491 0.05486 -3.00501 D10 1.03660 0.00009 0.00000 0.01279 0.01279 1.04939 D11 3.13412 -0.00007 0.00000 0.01249 0.01249 -3.13658 D12 -1.05101 0.00009 0.00000 0.01274 0.01275 -1.03826 D13 -3.09595 0.00006 0.00000 0.00108 0.00114 -3.09481 D14 -0.99843 -0.00011 0.00000 0.00078 0.00084 -0.99759 D15 1.09963 0.00006 0.00000 0.00104 0.00110 1.10073 D16 -1.07583 0.00006 0.00000 0.00107 0.00101 -1.07483 D17 1.02169 -0.00010 0.00000 0.00077 0.00070 1.02239 D18 3.11974 0.00006 0.00000 0.00102 0.00096 3.12071 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.055250 0.001800 NO RMS Displacement 0.016441 0.001200 NO Predicted change in Energy=-1.603120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.784057 -0.499038 1.583598 2 6 0 0.006121 0.033194 1.041497 3 6 0 1.396078 -0.498977 1.406374 4 6 0 2.532640 0.333682 0.804382 5 1 0 2.489135 1.371648 1.156882 6 1 0 3.514816 -0.070352 1.075823 7 1 0 2.472570 0.355164 -0.291094 8 1 0 1.487908 -1.543066 1.077899 9 1 0 -0.084238 1.096774 1.296966 10 1 0 -0.191145 -0.064857 -0.032968 11 1 0 1.502493 -0.514332 2.499741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096141 0.000000 3 C 2.187326 1.532423 0.000000 4 C 3.507289 2.555350 1.532152 0.000000 5 H 3.794119 2.823142 2.180884 1.097051 0.000000 6 H 4.349933 3.510391 2.186787 1.096173 1.771428 7 H 3.853537 2.821849 2.183985 1.097331 1.769222 8 H 2.550990 2.163703 1.098385 2.165285 3.082896 9 H 1.765933 1.097558 2.179387 2.770017 2.591800 10 H 1.775765 1.096814 2.186193 2.877323 3.265454 11 H 2.463303 2.159952 1.098641 2.157446 2.516675 6 7 8 9 10 6 H 0.000000 7 H 1.770819 0.000000 8 H 2.505444 2.539090 0.000000 9 H 3.790024 3.099869 3.080323 0.000000 10 H 3.868281 2.708953 2.497667 1.769051 0.000000 11 H 2.504817 3.079908 1.755033 2.561259 3.079781 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4319529 8.3548270 7.4055875 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2475256691 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000789 0.004174 0.005965 Rot= 1.000000 0.000239 -0.000241 0.000243 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144082434 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075593 -0.000905496 -0.001016687 2 6 0.000049243 0.000985018 0.000955608 3 6 0.000021554 0.000515414 0.000908038 4 6 -0.000005033 -0.000583379 -0.000800745 5 1 -0.000001479 0.000003577 0.000003327 6 1 -0.000000697 0.000003353 -0.000002647 7 1 -0.000003843 0.000001211 0.000002934 8 1 0.000029743 0.000018227 -0.000018501 9 1 0.000000263 0.000005661 -0.000035327 10 1 -0.000017976 -0.000018515 0.000018652 11 1 0.000003818 -0.000025071 -0.000014651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016687 RMS 0.000420034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990990 RMS 0.000238594 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 53 out of 101 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= -1.61D-04 DEPred=-1.60D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.3673D+00 3.9261D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01430 0.04185 0.04275 0.05334 Eigenvalues --- 0.05400 0.05504 0.07648 0.11248 0.12427 Eigenvalues --- 0.13209 0.14627 0.15461 0.16100 0.16817 Eigenvalues --- 0.22109 0.28805 0.31181 0.33494 0.33618 Eigenvalues --- 0.33885 0.33993 0.34128 0.34420 0.34910 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.52457037D-08 EMin= 2.93599851D-03 Quartic linear search produced a step of 0.02039. Iteration 1 RMS(Cart)= 0.00046869 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07141 -0.00001 -0.00000 -0.00002 -0.00003 2.07138 R2 2.89586 0.00008 0.00001 0.00027 0.00027 2.89613 R3 2.07408 -0.00000 0.00001 -0.00005 -0.00004 2.07404 R4 2.07268 -0.00001 -0.00001 -0.00001 -0.00002 2.07266 R5 2.89535 -0.00001 0.00000 -0.00001 -0.00001 2.89534 R6 2.07565 -0.00001 -0.00000 -0.00001 -0.00001 2.07563 R7 2.07613 -0.00001 0.00000 -0.00006 -0.00006 2.07607 R8 2.07313 0.00000 -0.00000 0.00003 0.00002 2.07315 R9 2.07147 -0.00000 0.00000 -0.00001 -0.00001 2.07146 R10 2.07366 -0.00000 0.00000 -0.00002 -0.00002 2.07364 A1 1.94709 -0.00001 0.00000 -0.00010 -0.00010 1.94699 A2 1.87136 0.00037 0.00039 0.00008 0.00046 1.87182 A3 1.88748 -0.00037 -0.00038 -0.00008 -0.00046 1.88702 A4 1.93454 0.00021 0.00020 0.00011 0.00031 1.93485 A5 1.94479 -0.00018 -0.00019 0.00003 -0.00016 1.94463 A6 1.87532 -0.00001 -0.00000 -0.00003 -0.00003 1.87529 A7 1.97204 -0.00002 0.00001 -0.00015 -0.00014 1.97190 A8 1.91212 0.00003 0.00005 -0.00009 -0.00004 1.91208 A9 1.90675 0.00000 -0.00004 0.00035 0.00031 1.90706 A10 1.91460 -0.00037 -0.00041 -0.00002 -0.00043 1.91417 A11 1.90367 0.00037 0.00041 -0.00011 0.00030 1.90397 A12 1.85067 -0.00001 -0.00001 0.00003 0.00002 1.85069 A13 1.93748 -0.00000 -0.00002 0.00006 0.00004 1.93752 A14 1.94664 0.00001 -0.00000 0.00006 0.00006 1.94670 A15 1.94150 -0.00000 0.00002 -0.00012 -0.00010 1.94140 A16 1.88042 -0.00000 0.00001 -0.00002 -0.00001 1.88041 A17 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A18 1.87913 0.00000 -0.00001 0.00003 0.00003 1.87916 D1 -3.01593 -0.00099 0.00000 0.00000 0.00000 -3.01593 D2 1.12688 -0.00052 0.00049 0.00019 0.00068 1.12756 D3 -0.89345 -0.00053 0.00050 0.00001 0.00051 -0.89294 D4 -0.93186 -0.00039 0.00062 0.00010 0.00072 -0.93114 D5 -3.07223 0.00008 0.00111 0.00029 0.00140 -3.07083 D6 1.19062 0.00007 0.00111 0.00011 0.00123 1.19185 D7 1.15570 -0.00038 0.00062 0.00016 0.00078 1.15647 D8 -0.98468 0.00009 0.00111 0.00035 0.00146 -0.98322 D9 -3.00501 0.00007 0.00112 0.00017 0.00129 -3.00372 D10 1.04939 0.00017 0.00026 0.00027 0.00053 1.04992 D11 -3.13658 0.00017 0.00025 0.00033 0.00058 -3.13600 D12 -1.03826 0.00017 0.00026 0.00033 0.00059 -1.03768 D13 -3.09481 -0.00008 0.00002 0.00004 0.00007 -3.09474 D14 -0.99759 -0.00008 0.00002 0.00010 0.00012 -0.99748 D15 1.10073 -0.00008 0.00002 0.00010 0.00012 1.10085 D16 -1.07483 -0.00009 0.00002 -0.00000 0.00002 -1.07481 D17 1.02239 -0.00009 0.00001 0.00005 0.00007 1.02246 D18 3.12071 -0.00008 0.00002 0.00006 0.00008 3.12078 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-9.410318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5602 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.221 -DE/DX = 0.0004 ! ! A3 A(1,2,10) 108.1448 -DE/DX = -0.0004 ! ! A4 A(3,2,9) 110.8409 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 111.4285 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.4481 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9895 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5563 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2488 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.6987 -DE/DX = -0.0004 ! ! A11 A(4,3,11) 109.0725 -DE/DX = 0.0004 ! ! A12 A(8,3,11) 106.0355 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0095 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5344 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2399 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7401 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4624 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6662 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.8002 -DE/DX = -0.001 ! ! D2 D(1,2,3,8) 64.5653 -DE/DX = -0.0005 ! ! D3 D(1,2,3,11) -51.191 -DE/DX = -0.0005 ! ! D4 D(9,2,3,4) -53.3915 -DE/DX = -0.0004 ! ! D5 D(9,2,3,8) -176.0261 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 68.2176 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 66.2165 -DE/DX = -0.0004 ! ! D8 D(10,2,3,8) -56.418 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -172.1743 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.1255 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.7129 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.4882 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -177.3194 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -57.1578 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.0669 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.5831 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.5786 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.8033 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649669 RMS(Int)= 0.00731410 Iteration 2 RMS(Cart)= 0.00005899 RMS(Int)= 0.00731391 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731391 Iteration 1 RMS(Cart)= 0.00404950 RMS(Int)= 0.00455814 Iteration 2 RMS(Cart)= 0.00252417 RMS(Int)= 0.00506506 Iteration 3 RMS(Cart)= 0.00157325 RMS(Int)= 0.00579917 Iteration 4 RMS(Cart)= 0.00098051 RMS(Int)= 0.00636536 Iteration 5 RMS(Cart)= 0.00061107 RMS(Int)= 0.00674940 Iteration 6 RMS(Cart)= 0.00038082 RMS(Int)= 0.00699874 Iteration 7 RMS(Cart)= 0.00023732 RMS(Int)= 0.00715757 Iteration 8 RMS(Cart)= 0.00014790 RMS(Int)= 0.00725780 Iteration 9 RMS(Cart)= 0.00009217 RMS(Int)= 0.00732072 Iteration 10 RMS(Cart)= 0.00005744 RMS(Int)= 0.00736011 Iteration 11 RMS(Cart)= 0.00003579 RMS(Int)= 0.00738472 Iteration 12 RMS(Cart)= 0.00002231 RMS(Int)= 0.00740008 Iteration 13 RMS(Cart)= 0.00001390 RMS(Int)= 0.00740966 Iteration 14 RMS(Cart)= 0.00000866 RMS(Int)= 0.00741564 Iteration 15 RMS(Cart)= 0.00000540 RMS(Int)= 0.00741937 Iteration 16 RMS(Cart)= 0.00000336 RMS(Int)= 0.00742169 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00742314 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00742404 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780579 -0.474062 1.610242 2 6 0 0.005809 0.025110 1.032201 3 6 0 1.396125 -0.508608 1.394046 4 6 0 2.532060 0.336599 0.808561 5 1 0 2.478228 1.371482 1.168677 6 1 0 3.514660 -0.062690 1.085437 7 1 0 2.481324 0.366194 -0.287195 8 1 0 1.481022 -1.556385 1.075604 9 1 0 -0.067148 1.091042 1.283355 10 1 0 -0.209529 -0.075769 -0.038530 11 1 0 1.510350 -0.513071 2.486702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096225 0.000000 3 C 2.187686 1.532568 0.000000 4 C 3.503347 2.555189 1.532161 0.000000 5 H 3.771052 2.818546 2.180935 1.097070 0.000000 6 H 4.346691 3.510354 2.186841 1.096173 1.771431 7 H 3.866045 2.825831 2.183920 1.097329 1.769230 8 H 2.563610 2.163161 1.098385 2.181601 3.094429 9 H 1.750825 1.097548 2.170783 2.747817 2.563345 10 H 1.789744 1.096818 2.194937 2.898952 3.282669 11 H 2.453173 2.160754 1.098619 2.140558 2.495098 6 7 8 9 10 6 H 0.000000 7 H 1.770832 0.000000 8 H 2.523273 2.560105 0.000000 9 H 3.768238 3.080055 3.073900 0.000000 10 H 3.890123 2.738221 2.508283 1.768926 0.000000 11 H 2.486693 3.067638 1.755153 2.551415 3.086424 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4160550 8.3563124 7.4077079 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2502206372 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003221 -0.003067 -0.010580 Rot= 0.999998 -0.001474 0.000888 -0.000743 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143723869 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000337891 -0.002819872 -0.002988502 2 6 0.000321214 0.003973206 0.004247876 3 6 -0.000078926 0.001745034 0.002777068 4 6 0.000100715 -0.002157618 -0.003131417 5 1 -0.000327164 -0.000270430 0.000163588 6 1 0.000007986 -0.000038668 -0.000053782 7 1 0.000335276 0.000252689 -0.000178103 8 1 0.001608673 0.000636209 -0.000820500 9 1 0.000253552 0.000860047 -0.001137291 10 1 -0.000282856 -0.001115063 0.000732562 11 1 -0.001600580 -0.001065533 0.000388500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247876 RMS 0.001633517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349921 RMS 0.000967721 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01428 0.04170 0.04299 0.05338 Eigenvalues --- 0.05400 0.05499 0.07648 0.11240 0.12431 Eigenvalues --- 0.13210 0.14625 0.15455 0.16101 0.16802 Eigenvalues --- 0.22089 0.28809 0.31156 0.33494 0.33620 Eigenvalues --- 0.33888 0.33994 0.34128 0.34420 0.34915 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17837504D-04 EMin= 2.93587734D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01652560 RMS(Int)= 0.00025326 Iteration 2 RMS(Cart)= 0.00023245 RMS(Int)= 0.00005364 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005364 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07156 -0.00005 0.00000 -0.00024 -0.00024 2.07133 R2 2.89613 0.00015 0.00000 0.00078 0.00078 2.89692 R3 2.07407 0.00056 0.00000 0.00028 0.00028 2.07435 R4 2.07269 -0.00056 0.00000 -0.00041 -0.00041 2.07228 R5 2.89537 0.00009 0.00000 0.00007 0.00007 2.89544 R6 2.07565 -0.00024 0.00000 -0.00019 -0.00019 2.07546 R7 2.07609 0.00022 0.00000 0.00006 0.00006 2.07615 R8 2.07316 -0.00019 0.00000 -0.00016 -0.00016 2.07300 R9 2.07147 0.00001 0.00000 0.00002 0.00002 2.07149 R10 2.07365 0.00017 0.00000 0.00011 0.00011 2.07376 A1 1.94733 0.00005 0.00000 0.00034 0.00020 1.94753 A2 1.84823 0.00140 0.00000 0.01920 0.01907 1.86730 A3 1.90926 -0.00132 0.00000 -0.01847 -0.01860 1.89066 A4 1.92249 0.00102 0.00000 0.01010 0.01005 1.93254 A5 1.95688 -0.00098 0.00000 -0.00939 -0.00945 1.94743 A6 1.87514 -0.00004 0.00000 -0.00023 -0.00019 1.87494 A7 1.97169 0.00014 0.00000 0.00078 0.00069 1.97239 A8 1.91121 0.00118 0.00000 0.00245 0.00236 1.91357 A9 1.90769 -0.00120 0.00000 -0.00170 -0.00180 1.90589 A10 1.93707 -0.00237 0.00000 -0.02041 -0.02038 1.91669 A11 1.88096 0.00228 0.00000 0.01992 0.01994 1.90090 A12 1.85088 -0.00004 0.00000 -0.00065 -0.00054 1.85033 A13 1.93752 -0.00072 0.00000 -0.00097 -0.00097 1.93655 A14 1.94671 0.00000 0.00000 -0.00008 -0.00008 1.94662 A15 1.94140 0.00073 0.00000 0.00102 0.00102 1.94242 A16 1.88040 0.00026 0.00000 0.00033 0.00033 1.88073 A17 1.87556 -0.00000 0.00000 0.00001 0.00001 1.87557 A18 1.87915 -0.00027 0.00000 -0.00030 -0.00030 1.87885 D1 -2.95310 -0.00335 0.00000 0.00000 0.00000 -2.95310 D2 1.16154 -0.00126 0.00000 0.02416 0.02418 1.18572 D3 -0.85906 -0.00120 0.00000 0.02453 0.02452 -0.83454 D4 -0.90564 -0.00094 0.00000 0.03041 0.03045 -0.87518 D5 -3.07419 0.00115 0.00000 0.05458 0.05463 -3.01955 D6 1.18840 0.00121 0.00000 0.05494 0.05498 1.24338 D7 1.18153 -0.00095 0.00000 0.03082 0.03077 1.21230 D8 -0.98702 0.00115 0.00000 0.05498 0.05495 -0.93207 D9 -3.00762 0.00121 0.00000 0.05535 0.05529 -2.95232 D10 1.03952 0.00017 0.00000 0.01265 0.01265 1.05217 D11 3.13678 0.00000 0.00000 0.01235 0.01235 -3.13405 D12 -1.04808 0.00017 0.00000 0.01261 0.01261 -1.03548 D13 -3.08935 0.00002 0.00000 0.00090 0.00096 -3.08839 D14 -0.99209 -0.00014 0.00000 0.00061 0.00067 -0.99142 D15 1.10624 0.00002 0.00000 0.00086 0.00092 1.10716 D16 -1.06979 0.00002 0.00000 0.00064 0.00058 -1.06922 D17 1.02747 -0.00014 0.00000 0.00034 0.00028 1.02775 D18 3.12579 0.00002 0.00000 0.00060 0.00054 3.12633 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.054584 0.001800 NO RMS Displacement 0.016523 0.001200 NO Predicted change in Energy=-1.616665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780660 -0.466906 1.617609 2 6 0 0.005537 0.030350 1.037897 3 6 0 1.396165 -0.504278 1.398952 4 6 0 2.532923 0.338204 0.811038 5 1 0 2.487707 1.370268 1.180055 6 1 0 3.515043 -0.069367 1.077390 7 1 0 2.474736 0.377208 -0.284111 8 1 0 1.490747 -1.544967 1.060942 9 1 0 -0.066316 1.103971 1.254951 10 1 0 -0.214252 -0.104653 -0.027938 11 1 0 1.500691 -0.529989 2.492316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096100 0.000000 3 C 2.188098 1.532982 0.000000 4 C 3.504082 2.556153 1.532200 0.000000 5 H 3.774769 2.824315 2.180206 1.096984 0.000000 6 H 4.347751 3.511145 2.186823 1.096183 1.771583 7 H 3.863505 2.822226 2.184727 1.097387 1.769214 8 H 2.575147 2.165180 1.098285 2.166775 3.083295 9 H 1.763367 1.097697 2.178543 2.745816 2.568961 10 H 1.777603 1.096603 2.188414 2.906367 3.306845 11 H 2.444106 2.159815 1.098650 2.155448 2.511414 6 7 8 9 10 6 H 0.000000 7 H 1.770693 0.000000 8 H 2.505083 2.544044 0.000000 9 H 3.772849 3.058405 3.078792 0.000000 10 H 3.889812 2.743806 2.483382 1.768746 0.000000 11 H 2.504357 3.079012 1.754739 2.580001 3.077925 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4312134 8.3502998 7.4023402 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2377847365 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000641 0.004447 0.005828 Rot= 1.000000 0.000237 -0.000223 0.000272 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143886278 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000156808 -0.001382351 -0.001413276 2 6 0.000153474 0.001498552 0.001313715 3 6 -0.000001189 0.000729119 0.001324868 4 6 -0.000004169 -0.000825527 -0.001176088 5 1 -0.000000885 0.000004066 0.000002897 6 1 -0.000000587 0.000003677 -0.000001888 7 1 -0.000003988 0.000000204 0.000003808 8 1 0.000029692 0.000018750 -0.000021883 9 1 0.000002295 0.000005237 -0.000038200 10 1 -0.000018014 -0.000023674 0.000020681 11 1 0.000000180 -0.000028051 -0.000014632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498552 RMS 0.000610143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440493 RMS 0.000346363 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-1.62D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.3673D+00 3.9509D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01421 0.04183 0.04275 0.05333 Eigenvalues --- 0.05401 0.05502 0.07647 0.11250 0.12428 Eigenvalues --- 0.13211 0.14626 0.15460 0.16102 0.16816 Eigenvalues --- 0.22111 0.28808 0.31174 0.33493 0.33619 Eigenvalues --- 0.33884 0.33993 0.34128 0.34422 0.34911 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.84744212D-08 EMin= 2.93661728D-03 Quartic linear search produced a step of 0.02346. Iteration 1 RMS(Cart)= 0.00049883 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07133 -0.00001 -0.00001 -0.00002 -0.00003 2.07130 R2 2.89692 0.00008 0.00002 0.00026 0.00028 2.89719 R3 2.07435 -0.00000 0.00001 -0.00006 -0.00005 2.07430 R4 2.07228 -0.00001 -0.00001 -0.00001 -0.00002 2.07226 R5 2.89544 -0.00001 0.00000 -0.00001 -0.00001 2.89543 R6 2.07546 -0.00001 -0.00000 -0.00001 -0.00001 2.07545 R7 2.07615 -0.00001 0.00000 -0.00006 -0.00006 2.07609 R8 2.07300 0.00001 -0.00000 0.00003 0.00002 2.07302 R9 2.07149 -0.00000 0.00000 -0.00001 -0.00001 2.07148 R10 2.07376 -0.00000 0.00000 -0.00002 -0.00002 2.07374 A1 1.94753 -0.00002 0.00000 -0.00015 -0.00014 1.94738 A2 1.86730 0.00054 0.00045 0.00011 0.00055 1.86785 A3 1.89066 -0.00053 -0.00044 -0.00009 -0.00053 1.89013 A4 1.93254 0.00030 0.00024 0.00011 0.00035 1.93289 A5 1.94743 -0.00027 -0.00022 0.00002 -0.00020 1.94723 A6 1.87494 -0.00001 -0.00000 -0.00000 -0.00001 1.87494 A7 1.97239 -0.00002 0.00002 -0.00014 -0.00013 1.97226 A8 1.91357 0.00004 0.00006 -0.00012 -0.00007 1.91350 A9 1.90589 -0.00000 -0.00004 0.00036 0.00032 1.90621 A10 1.91669 -0.00054 -0.00048 -0.00000 -0.00048 1.91621 A11 1.90090 0.00053 0.00047 -0.00011 0.00036 1.90126 A12 1.85033 -0.00001 -0.00001 0.00003 0.00002 1.85036 A13 1.93655 -0.00000 -0.00002 0.00008 0.00006 1.93661 A14 1.94662 0.00001 -0.00000 0.00006 0.00006 1.94668 A15 1.94242 -0.00001 0.00002 -0.00014 -0.00012 1.94230 A16 1.88073 -0.00000 0.00001 -0.00003 -0.00002 1.88071 A17 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A18 1.87885 0.00000 -0.00001 0.00004 0.00003 1.87888 D1 -2.95310 -0.00144 0.00000 0.00000 0.00000 -2.95310 D2 1.18572 -0.00076 0.00057 0.00019 0.00076 1.18648 D3 -0.83454 -0.00078 0.00058 0.00002 0.00060 -0.83394 D4 -0.87518 -0.00057 0.00071 0.00012 0.00083 -0.87435 D5 -3.01955 0.00011 0.00128 0.00031 0.00159 -3.01796 D6 1.24338 0.00010 0.00129 0.00014 0.00143 1.24481 D7 1.21230 -0.00056 0.00072 0.00020 0.00092 1.21322 D8 -0.93207 0.00012 0.00129 0.00039 0.00168 -0.93039 D9 -2.95232 0.00010 0.00130 0.00022 0.00152 -2.95081 D10 1.05217 0.00024 0.00030 0.00015 0.00044 1.05261 D11 -3.13405 0.00024 0.00029 0.00021 0.00050 -3.13355 D12 -1.03548 0.00024 0.00030 0.00020 0.00050 -1.03498 D13 -3.08839 -0.00012 0.00002 -0.00011 -0.00009 -3.08847 D14 -0.99142 -0.00012 0.00002 -0.00005 -0.00003 -0.99145 D15 1.10716 -0.00012 0.00002 -0.00006 -0.00003 1.10712 D16 -1.06922 -0.00012 0.00001 -0.00014 -0.00013 -1.06934 D17 1.02775 -0.00012 0.00001 -0.00008 -0.00007 1.02768 D18 3.12633 -0.00012 0.00001 -0.00008 -0.00007 3.12625 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.141371D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.533 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5851 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.9884 -DE/DX = 0.0005 ! ! A3 A(1,2,10) 108.3268 -DE/DX = -0.0005 ! ! A4 A(3,2,9) 110.7266 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 111.5798 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.4263 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0096 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6393 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.1995 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.818 -DE/DX = -0.0005 ! ! A11 A(4,3,11) 108.9136 -DE/DX = 0.0005 ! ! A12 A(8,3,11) 106.0163 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9562 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5332 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2924 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.758 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4625 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6503 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.2002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,8) 67.9365 -DE/DX = -0.0008 ! ! D3 D(1,2,3,11) -47.8154 -DE/DX = -0.0008 ! ! D4 D(9,2,3,4) -50.1444 -DE/DX = -0.0006 ! ! D5 D(9,2,3,8) -173.0077 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 71.2404 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 69.4596 -DE/DX = -0.0006 ! ! D8 D(10,2,3,8) -53.4037 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -169.1556 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.2847 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.568 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.3284 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -176.9514 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.8041 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.4355 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.2616 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.8857 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 179.1254 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649572 RMS(Int)= 0.00731375 Iteration 2 RMS(Cart)= 0.00005888 RMS(Int)= 0.00731356 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731356 Iteration 1 RMS(Cart)= 0.00404859 RMS(Int)= 0.00455730 Iteration 2 RMS(Cart)= 0.00252336 RMS(Int)= 0.00506416 Iteration 3 RMS(Cart)= 0.00157257 RMS(Int)= 0.00579808 Iteration 4 RMS(Cart)= 0.00097996 RMS(Int)= 0.00636402 Iteration 5 RMS(Cart)= 0.00061065 RMS(Int)= 0.00674784 Iteration 6 RMS(Cart)= 0.00038050 RMS(Int)= 0.00699699 Iteration 7 RMS(Cart)= 0.00023709 RMS(Int)= 0.00715568 Iteration 8 RMS(Cart)= 0.00014773 RMS(Int)= 0.00725581 Iteration 9 RMS(Cart)= 0.00009205 RMS(Int)= 0.00731866 Iteration 10 RMS(Cart)= 0.00005736 RMS(Int)= 0.00735799 Iteration 11 RMS(Cart)= 0.00003574 RMS(Int)= 0.00738256 Iteration 12 RMS(Cart)= 0.00002227 RMS(Int)= 0.00739790 Iteration 13 RMS(Cart)= 0.00001387 RMS(Int)= 0.00740747 Iteration 14 RMS(Cart)= 0.00000865 RMS(Int)= 0.00741343 Iteration 15 RMS(Cart)= 0.00000539 RMS(Int)= 0.00741715 Iteration 16 RMS(Cart)= 0.00000336 RMS(Int)= 0.00741947 Iteration 17 RMS(Cart)= 0.00000209 RMS(Int)= 0.00742091 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00742181 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.775883 -0.440896 1.643165 2 6 0 0.005144 0.022052 1.028922 3 6 0 1.396284 -0.513899 1.386656 4 6 0 2.532129 0.341096 0.815254 5 1 0 2.476439 1.369947 1.191795 6 1 0 3.514785 -0.061613 1.086970 7 1 0 2.483080 0.388183 -0.280021 8 1 0 1.484003 -1.558325 1.058460 9 1 0 -0.049561 1.097631 1.241165 10 1 0 -0.232853 -0.115528 -0.032671 11 1 0 1.508755 -0.528810 2.479408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096184 0.000000 3 C 2.188478 1.533130 0.000000 4 C 3.498556 2.555993 1.532208 0.000000 5 H 3.749732 2.819689 2.180271 1.097004 0.000000 6 H 4.343160 3.511118 2.186875 1.096183 1.771585 7 H 3.873869 2.826226 2.184649 1.097383 1.769222 8 H 2.587975 2.164599 1.098287 2.183007 3.094751 9 H 1.748202 1.097683 2.169945 2.723760 2.541116 10 H 1.791417 1.096609 2.197106 2.927902 3.323585 11 H 2.434461 2.160603 1.098626 2.138561 2.489907 6 7 8 9 10 6 H 0.000000 7 H 1.770705 0.000000 8 H 2.522902 2.564874 0.000000 9 H 3.751291 3.038354 3.072345 0.000000 10 H 3.911687 2.773301 2.493958 1.768618 0.000000 11 H 2.486225 3.066698 1.754881 2.570389 3.084565 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4119650 8.3520113 7.4051717 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2416855061 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003022 -0.003248 -0.010300 Rot= 0.999998 -0.001477 0.000860 -0.000764 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143454240 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000507441 -0.003371909 -0.003274481 2 6 0.000505344 0.004611068 0.004451666 3 6 -0.000123947 0.001887496 0.003245732 4 6 0.000137917 -0.002358853 -0.003521843 5 1 -0.000324005 -0.000273057 0.000157905 6 1 0.000011920 -0.000037097 -0.000051222 7 1 0.000333507 0.000254568 -0.000170133 8 1 0.001609941 0.000647506 -0.000802846 9 1 0.000236138 0.000814494 -0.001188631 10 1 -0.000286885 -0.001081369 0.000779679 11 1 -0.001592489 -0.001092848 0.000374174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611068 RMS 0.001806677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003789199 RMS 0.001057406 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01419 0.04167 0.04300 0.05338 Eigenvalues --- 0.05401 0.05498 0.07647 0.11242 0.12431 Eigenvalues --- 0.13211 0.14624 0.15454 0.16103 0.16801 Eigenvalues --- 0.22089 0.28811 0.31150 0.33494 0.33621 Eigenvalues --- 0.33886 0.33994 0.34129 0.34422 0.34916 Eigenvalues --- 0.351341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.22391437D-04 EMin= 2.93650781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667838 RMS(Int)= 0.00025902 Iteration 2 RMS(Cart)= 0.00023761 RMS(Int)= 0.00005496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005496 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07149 -0.00005 0.00000 -0.00026 -0.00026 2.07122 R2 2.89720 0.00021 0.00000 0.00118 0.00118 2.89837 R3 2.07432 0.00056 0.00000 0.00023 0.00023 2.07455 R4 2.07229 -0.00056 0.00000 -0.00042 -0.00042 2.07188 R5 2.89545 0.00011 0.00000 0.00011 0.00011 2.89556 R6 2.07546 -0.00025 0.00000 -0.00021 -0.00021 2.07525 R7 2.07610 0.00022 0.00000 0.00002 0.00002 2.07612 R8 2.07304 -0.00019 0.00000 -0.00016 -0.00016 2.07288 R9 2.07149 0.00001 0.00000 0.00003 0.00003 2.07151 R10 2.07375 0.00017 0.00000 0.00009 0.00009 2.07385 A1 1.94779 0.00007 0.00000 0.00044 0.00030 1.94808 A2 1.84416 0.00156 0.00000 0.01938 0.01925 1.86341 A3 1.91223 -0.00147 0.00000 -0.01873 -0.01887 1.89336 A4 1.92053 0.00111 0.00000 0.01039 0.01035 1.93087 A5 1.95946 -0.00106 0.00000 -0.00940 -0.00945 1.95001 A6 1.87475 -0.00005 0.00000 -0.00035 -0.00032 1.87444 A7 1.97205 0.00018 0.00000 0.00091 0.00083 1.97288 A8 1.91259 0.00118 0.00000 0.00248 0.00239 1.91498 A9 1.90681 -0.00120 0.00000 -0.00143 -0.00154 1.90527 A10 1.93907 -0.00254 0.00000 -0.02067 -0.02063 1.91843 A11 1.87823 0.00243 0.00000 0.01996 0.01998 1.89821 A12 1.85058 -0.00004 0.00000 -0.00081 -0.00070 1.84988 A13 1.93661 -0.00072 0.00000 -0.00091 -0.00091 1.93570 A14 1.94668 0.00000 0.00000 -0.00009 -0.00009 1.94659 A15 1.94230 0.00073 0.00000 0.00095 0.00095 1.94325 A16 1.88071 0.00025 0.00000 0.00031 0.00031 1.88102 A17 1.87557 -0.00000 0.00000 0.00001 0.00001 1.87558 A18 1.87888 -0.00026 0.00000 -0.00026 -0.00026 1.87861 D1 -2.89027 -0.00379 0.00000 0.00000 0.00000 -2.89027 D2 1.22046 -0.00150 0.00000 0.02443 0.02444 1.24490 D3 -0.80006 -0.00143 0.00000 0.02482 0.02481 -0.77524 D4 -0.84882 -0.00111 0.00000 0.03079 0.03083 -0.81799 D5 -3.02127 0.00117 0.00000 0.05521 0.05527 -2.96600 D6 1.24140 0.00125 0.00000 0.05560 0.05564 1.29704 D7 1.23822 -0.00112 0.00000 0.03126 0.03121 1.26943 D8 -0.93424 0.00117 0.00000 0.05569 0.05565 -0.87858 D9 -2.95475 0.00125 0.00000 0.05608 0.05602 -2.89873 D10 1.04220 0.00024 0.00000 0.01244 0.01244 1.05464 D11 3.13922 0.00008 0.00000 0.01215 0.01215 -3.13181 D12 -1.04539 0.00024 0.00000 0.01240 0.01240 -1.03299 D13 -3.08305 -0.00001 0.00000 0.00054 0.00060 -3.08244 D14 -0.98603 -0.00018 0.00000 0.00025 0.00031 -0.98571 D15 1.11254 -0.00001 0.00000 0.00051 0.00057 1.11311 D16 -1.06436 -0.00002 0.00000 0.00005 -0.00001 -1.06437 D17 1.03266 -0.00019 0.00000 -0.00024 -0.00030 1.03236 D18 3.13123 -0.00002 0.00000 0.00001 -0.00005 3.13118 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.055280 0.001800 NO RMS Displacement 0.016674 0.001200 NO Predicted change in Energy=-1.640422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776119 -0.433268 1.650225 2 6 0 0.004764 0.027614 1.034497 3 6 0 1.396342 -0.509447 1.391527 4 6 0 2.533278 0.342658 0.817832 5 1 0 2.486288 1.368629 1.203078 6 1 0 3.515356 -0.068274 1.079187 7 1 0 2.476989 0.398974 -0.276708 8 1 0 1.493796 -1.546478 1.043595 9 1 0 -0.049489 1.109631 1.211912 10 1 0 -0.238118 -0.144134 -0.020766 11 1 0 1.499235 -0.546065 2.484722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096044 0.000000 3 C 2.189136 1.533752 0.000000 4 C 3.499579 2.557260 1.532264 0.000000 5 H 3.753675 2.825721 2.179602 1.096922 0.000000 6 H 4.344659 3.512185 2.186871 1.096197 1.771729 7 H 3.871487 2.822953 2.185415 1.097433 1.769204 8 H 2.599952 2.166810 1.098174 2.168024 3.083557 9 H 1.760865 1.097807 2.178097 2.722909 2.548985 10 H 1.779116 1.096389 2.190773 2.936129 3.347930 11 H 2.426179 2.160024 1.098636 2.153507 2.506578 6 7 8 9 10 6 H 0.000000 7 H 1.770587 0.000000 8 H 2.504607 2.548461 0.000000 9 H 3.756753 3.017303 3.076519 0.000000 10 H 3.912060 2.780698 2.469606 1.768333 0.000000 11 H 2.503707 3.078083 1.754338 2.599984 3.075291 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4304725 8.3440600 7.3978295 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2243353445 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000491 0.004756 0.005719 Rot= 1.000000 0.000235 -0.000204 0.000303 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143619434 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000260272 -0.001853442 -0.001729729 2 6 0.000287226 0.002016984 0.001582621 3 6 -0.000033729 0.000900359 0.001726334 4 6 -0.000001172 -0.001035133 -0.001525956 5 1 -0.000000636 0.000004467 0.000002488 6 1 -0.000000608 0.000003974 -0.000001214 7 1 -0.000003935 -0.000000685 0.000004520 8 1 0.000029370 0.000019287 -0.000025443 9 1 0.000005144 0.000005043 -0.000041879 10 1 -0.000017498 -0.000029524 0.000022348 11 1 -0.000003889 -0.000031331 -0.000014089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016984 RMS 0.000785263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850641 RMS 0.000444730 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.64D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9959D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01408 0.04180 0.04275 0.05332 Eigenvalues --- 0.05402 0.05500 0.07647 0.11253 0.12428 Eigenvalues --- 0.13213 0.14626 0.15459 0.16108 0.16815 Eigenvalues --- 0.22113 0.28810 0.31166 0.33492 0.33619 Eigenvalues --- 0.33883 0.33993 0.34129 0.34424 0.34912 Eigenvalues --- 0.351361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.43371420D-08 EMin= 2.93731320D-03 Quartic linear search produced a step of 0.02685. Iteration 1 RMS(Cart)= 0.00054518 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07122 -0.00001 -0.00001 -0.00002 -0.00003 2.07120 R2 2.89837 0.00007 0.00003 0.00025 0.00028 2.89865 R3 2.07455 -0.00000 0.00001 -0.00006 -0.00006 2.07450 R4 2.07188 -0.00001 -0.00001 0.00000 -0.00001 2.07187 R5 2.89556 -0.00001 0.00000 -0.00001 -0.00001 2.89555 R6 2.07525 -0.00001 -0.00001 -0.00000 -0.00001 2.07524 R7 2.07612 -0.00001 0.00000 -0.00006 -0.00006 2.07606 R8 2.07288 0.00001 -0.00000 0.00003 0.00003 2.07291 R9 2.07151 -0.00000 0.00000 -0.00001 -0.00001 2.07151 R10 2.07385 -0.00000 0.00000 -0.00002 -0.00002 2.07383 A1 1.94808 -0.00002 0.00001 -0.00018 -0.00018 1.94791 A2 1.86341 0.00070 0.00052 0.00015 0.00066 1.86407 A3 1.89336 -0.00067 -0.00051 -0.00009 -0.00060 1.89276 A4 1.93087 0.00038 0.00028 0.00011 0.00039 1.93126 A5 1.95001 -0.00036 -0.00025 -0.00001 -0.00026 1.94975 A6 1.87444 -0.00000 -0.00001 0.00003 0.00002 1.87446 A7 1.97288 -0.00002 0.00002 -0.00014 -0.00012 1.97275 A8 1.91498 0.00004 0.00006 -0.00017 -0.00010 1.91488 A9 1.90527 -0.00001 -0.00004 0.00037 0.00033 1.90560 A10 1.91843 -0.00068 -0.00055 0.00002 -0.00053 1.91791 A11 1.89821 0.00068 0.00054 -0.00011 0.00042 1.89864 A12 1.84988 -0.00001 -0.00002 0.00004 0.00003 1.84990 A13 1.93570 -0.00000 -0.00002 0.00010 0.00008 1.93577 A14 1.94659 0.00001 -0.00000 0.00006 0.00006 1.94665 A15 1.94325 -0.00001 0.00003 -0.00016 -0.00013 1.94312 A16 1.88102 -0.00000 0.00001 -0.00003 -0.00002 1.88100 A17 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87557 A18 1.87861 0.00000 -0.00001 0.00004 0.00003 1.87865 D1 -2.89027 -0.00185 0.00000 0.00000 0.00000 -2.89027 D2 1.24490 -0.00099 0.00066 0.00019 0.00085 1.24575 D3 -0.77524 -0.00100 0.00067 0.00002 0.00069 -0.77455 D4 -0.81799 -0.00073 0.00083 0.00014 0.00097 -0.81702 D5 -2.96600 0.00013 0.00148 0.00033 0.00182 -2.96419 D6 1.29704 0.00012 0.00149 0.00017 0.00166 1.29870 D7 1.26943 -0.00072 0.00084 0.00025 0.00109 1.27052 D8 -0.87858 0.00015 0.00149 0.00044 0.00193 -0.87665 D9 -2.89873 0.00014 0.00150 0.00027 0.00177 -2.89695 D10 1.05464 0.00031 0.00033 0.00003 0.00036 1.05500 D11 -3.13181 0.00031 0.00033 0.00010 0.00042 -3.13139 D12 -1.03299 0.00031 0.00033 0.00008 0.00042 -1.03257 D13 -3.08244 -0.00015 0.00002 -0.00027 -0.00025 -3.08270 D14 -0.98571 -0.00015 0.00001 -0.00020 -0.00019 -0.98590 D15 1.11311 -0.00015 0.00002 -0.00021 -0.00020 1.11291 D16 -1.06437 -0.00015 -0.00000 -0.00027 -0.00027 -1.06465 D17 1.03236 -0.00015 -0.00001 -0.00020 -0.00021 1.03215 D18 3.13118 -0.00015 -0.00000 -0.00022 -0.00022 3.13096 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001970 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.412467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776084 -0.433001 1.650396 2 6 0 0.004732 0.027866 1.034595 3 6 0 1.396373 -0.509363 1.391767 4 6 0 2.533292 0.342708 0.818005 5 1 0 2.486587 1.368638 1.203434 6 1 0 3.515397 -0.068396 1.078977 7 1 0 2.476626 0.399220 -0.276495 8 1 0 1.493943 -1.546130 1.043095 9 1 0 -0.049521 1.110039 1.210870 10 1 0 -0.238301 -0.145025 -0.020442 11 1 0 1.499278 -0.546718 2.484901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096030 0.000000 3 C 2.189130 1.533901 0.000000 4 C 3.499510 2.557275 1.532258 0.000000 5 H 3.753758 2.825912 2.179661 1.096936 0.000000 6 H 4.344682 3.512265 2.186905 1.096194 1.771724 7 H 3.871127 2.822609 2.185307 1.097422 1.769198 8 H 2.600172 2.166861 1.098170 2.167630 3.083330 9 H 1.761264 1.097777 2.178485 2.722878 2.549268 10 H 1.778718 1.096384 2.190715 2.936427 3.348740 11 H 2.426232 2.160371 1.098603 2.153789 2.507095 6 7 8 9 10 6 H 0.000000 7 H 1.770597 0.000000 8 H 2.504248 2.547816 0.000000 9 H 3.756959 3.016444 3.076632 0.000000 10 H 3.912140 2.780754 2.468780 1.768319 0.000000 11 H 2.504027 3.078200 1.754326 2.601303 3.075269 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4273902 8.3439930 7.3974970 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2228653899 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000028 0.000175 0.000157 Rot= 1.000000 0.000008 0.000006 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.143619576 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000268151 -0.001798263 -0.001681691 2 6 0.000328641 0.001884139 0.001545937 3 6 -0.000061107 0.000911757 0.001624859 4 6 -0.000000665 -0.000996396 -0.001485333 5 1 0.000000812 -0.000000729 0.000000242 6 1 0.000000743 0.000000879 -0.000001049 7 1 -0.000000453 -0.000000653 -0.000000224 8 1 -0.000002848 0.000001501 0.000000559 9 1 -0.000000250 -0.000001804 -0.000000628 10 1 0.000002886 -0.000000399 0.000000995 11 1 0.000000392 -0.000000032 -0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884139 RMS 0.000755904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798002 RMS 0.000431812 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-07 DEPred=-1.41D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.34D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01385 0.04178 0.04274 0.05332 Eigenvalues --- 0.05401 0.05508 0.07657 0.11264 0.12433 Eigenvalues --- 0.13221 0.14595 0.15592 0.16133 0.16821 Eigenvalues --- 0.22202 0.28840 0.30950 0.33482 0.33616 Eigenvalues --- 0.33886 0.33997 0.34129 0.34422 0.34915 Eigenvalues --- 0.351371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.33457301D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00965 -0.00965 Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07120 0.00000 -0.00000 0.00001 0.00001 2.07120 R2 2.89865 0.00000 0.00000 0.00001 0.00001 2.89866 R3 2.07450 -0.00000 -0.00000 -0.00001 -0.00001 2.07449 R4 2.07187 -0.00000 -0.00000 -0.00000 -0.00000 2.07186 R5 2.89555 0.00000 -0.00000 0.00001 0.00001 2.89555 R6 2.07524 -0.00000 -0.00000 -0.00001 -0.00001 2.07524 R7 2.07606 -0.00000 -0.00000 -0.00001 -0.00001 2.07605 R8 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 R9 2.07151 -0.00000 -0.00000 -0.00000 -0.00000 2.07151 R10 2.07383 0.00000 -0.00000 0.00000 0.00000 2.07383 A1 1.94791 -0.00000 -0.00000 0.00005 0.00005 1.94795 A2 1.86407 0.00067 0.00001 -0.00001 -0.00000 1.86407 A3 1.89276 -0.00064 -0.00001 -0.00000 -0.00001 1.89276 A4 1.93126 0.00035 0.00000 -0.00000 0.00000 1.93126 A5 1.94975 -0.00036 -0.00000 -0.00004 -0.00004 1.94971 A6 1.87446 0.00000 0.00000 -0.00000 -0.00000 1.87445 A7 1.97275 0.00000 -0.00000 0.00001 0.00000 1.97276 A8 1.91488 0.00002 -0.00000 -0.00002 -0.00002 1.91485 A9 1.90560 -0.00002 0.00000 0.00000 0.00000 1.90560 A10 1.91791 -0.00065 -0.00001 0.00002 0.00001 1.91792 A11 1.89864 0.00066 0.00000 -0.00000 0.00000 1.89864 A12 1.84990 -0.00000 0.00000 0.00000 0.00000 1.84991 A13 1.93577 -0.00000 0.00000 -0.00000 -0.00000 1.93577 A14 1.94665 0.00000 0.00000 0.00002 0.00002 1.94667 A15 1.94312 -0.00000 -0.00000 -0.00001 -0.00001 1.94311 A16 1.88100 -0.00000 -0.00000 -0.00001 -0.00001 1.88099 A17 1.87557 0.00000 -0.00000 0.00000 0.00000 1.87557 A18 1.87865 -0.00000 0.00000 -0.00000 -0.00000 1.87864 D1 -2.89027 -0.00180 0.00000 0.00000 0.00000 -2.89027 D2 1.24575 -0.00097 0.00001 -0.00001 -0.00000 1.24575 D3 -0.77455 -0.00097 0.00001 -0.00000 0.00001 -0.77455 D4 -0.81702 -0.00073 0.00001 0.00002 0.00003 -0.81699 D5 -2.96419 0.00010 0.00002 0.00001 0.00003 -2.96416 D6 1.29870 0.00010 0.00002 0.00002 0.00004 1.29873 D7 1.27052 -0.00072 0.00001 -0.00001 0.00000 1.27052 D8 -0.87665 0.00011 0.00002 -0.00002 -0.00000 -0.87665 D9 -2.89695 0.00011 0.00002 -0.00001 0.00001 -2.89695 D10 1.05500 0.00030 0.00000 0.00004 0.00004 1.05505 D11 -3.13139 0.00030 0.00000 0.00004 0.00004 -3.13135 D12 -1.03257 0.00030 0.00000 0.00004 0.00005 -1.03253 D13 -3.08270 -0.00015 -0.00000 0.00003 0.00003 -3.08267 D14 -0.98590 -0.00015 -0.00000 0.00003 0.00003 -0.98587 D15 1.11291 -0.00015 -0.00000 0.00003 0.00003 1.11294 D16 -1.06465 -0.00015 -0.00000 0.00004 0.00003 -1.06461 D17 1.03215 -0.00015 -0.00000 0.00004 0.00003 1.03218 D18 3.13096 -0.00015 -0.00000 0.00004 0.00004 3.13100 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.142752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0978 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0982 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6068 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.8032 -DE/DX = 0.0007 ! ! A3 A(1,2,10) 108.4474 -DE/DX = -0.0006 ! ! A4 A(3,2,9) 110.6529 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.7125 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.3984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0304 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7144 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.1828 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.8879 -DE/DX = -0.0007 ! ! A11 A(4,3,11) 108.7838 -DE/DX = 0.0007 ! ! A12 A(8,3,11) 105.9917 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9116 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.535 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3326 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7731 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.462 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6385 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.6002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,8) 71.3762 -DE/DX = -0.001 ! ! D3 D(1,2,3,11) -44.3787 -DE/DX = -0.001 ! ! D4 D(9,2,3,4) -46.8117 -DE/DX = -0.0007 ! ! D5 D(9,2,3,8) -169.8353 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 74.4098 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 72.7953 -DE/DX = -0.0007 ! ! D8 D(10,2,3,8) -50.2284 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -165.9833 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.4472 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.4154 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.1621 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.6254 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.488 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 63.7653 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.9997 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 59.1377 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 179.391 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649412 RMS(Int)= 0.00731304 Iteration 2 RMS(Cart)= 0.00005874 RMS(Int)= 0.00731285 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731285 Iteration 1 RMS(Cart)= 0.00404724 RMS(Int)= 0.00455619 Iteration 2 RMS(Cart)= 0.00252217 RMS(Int)= 0.00506297 Iteration 3 RMS(Cart)= 0.00157158 RMS(Int)= 0.00579663 Iteration 4 RMS(Cart)= 0.00097918 RMS(Int)= 0.00636225 Iteration 5 RMS(Cart)= 0.00061005 RMS(Int)= 0.00674578 Iteration 6 RMS(Cart)= 0.00038007 RMS(Int)= 0.00699469 Iteration 7 RMS(Cart)= 0.00023678 RMS(Int)= 0.00715320 Iteration 8 RMS(Cart)= 0.00014751 RMS(Int)= 0.00725319 Iteration 9 RMS(Cart)= 0.00009189 RMS(Int)= 0.00731594 Iteration 10 RMS(Cart)= 0.00005725 RMS(Int)= 0.00735521 Iteration 11 RMS(Cart)= 0.00003566 RMS(Int)= 0.00737974 Iteration 12 RMS(Cart)= 0.00002222 RMS(Int)= 0.00739504 Iteration 13 RMS(Cart)= 0.00001384 RMS(Int)= 0.00740459 Iteration 14 RMS(Cart)= 0.00000862 RMS(Int)= 0.00741054 Iteration 15 RMS(Cart)= 0.00000537 RMS(Int)= 0.00741425 Iteration 16 RMS(Cart)= 0.00000335 RMS(Int)= 0.00741656 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00741800 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00741889 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00741945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.770094 -0.406264 1.674624 2 6 0 0.004291 0.019122 1.025871 3 6 0 1.396536 -0.519049 1.379280 4 6 0 2.532275 0.345530 0.822088 5 1 0 2.474705 1.368145 1.214807 6 1 0 3.515007 -0.060444 1.088676 7 1 0 2.484877 0.409937 -0.272423 8 1 0 1.487164 -1.559860 1.040921 9 1 0 -0.033091 1.102694 1.197936 10 1 0 -0.256870 -0.154988 -0.024637 11 1 0 1.507521 -0.544983 2.471957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096132 0.000000 3 C 2.189574 1.533907 0.000000 4 C 3.492515 2.557103 1.532274 0.000000 5 H 3.726752 2.821083 2.179680 1.096943 0.000000 6 H 4.338781 3.512179 2.186936 1.096196 1.771724 7 H 3.879692 2.826944 2.185320 1.097428 1.769214 8 H 2.612963 2.166177 1.098174 2.184183 3.094945 9 H 1.745669 1.097786 2.169509 2.701048 2.521862 10 H 1.792770 1.096397 2.199381 2.957498 3.364173 11 H 2.417130 2.160805 1.098605 2.136633 2.485141 6 7 8 9 10 6 H 0.000000 7 H 1.770598 0.000000 8 H 2.522434 2.569125 0.000000 9 H 3.735482 2.997003 3.070020 0.000000 10 H 3.933887 2.810288 2.480067 1.768199 0.000000 11 H 2.485607 3.065732 1.754495 2.590647 3.081908 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4079978 8.3459921 7.4013127 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2293263914 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002793 -0.003590 -0.010151 Rot= 0.999998 -0.001486 0.000826 -0.000797 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.143120940 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000689926 -0.003907503 -0.003472757 2 6 0.000721289 0.005242460 0.004553313 3 6 -0.000182225 0.001987915 0.003699622 4 6 0.000171413 -0.002526095 -0.003883883 5 1 -0.000321104 -0.000274656 0.000151917 6 1 0.000014622 -0.000036443 -0.000047162 7 1 0.000331212 0.000256323 -0.000162192 8 1 0.001611535 0.000658533 -0.000788124 9 1 0.000216518 0.000768700 -0.001239368 10 1 -0.000290323 -0.001047566 0.000824791 11 1 -0.001583009 -0.001121668 0.000363844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242460 RMS 0.001967150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004185866 RMS 0.001140773 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01385 0.04162 0.04300 0.05337 Eigenvalues --- 0.05401 0.05503 0.07657 0.11256 0.12436 Eigenvalues --- 0.13220 0.14592 0.15583 0.16134 0.16805 Eigenvalues --- 0.22179 0.28843 0.30924 0.33482 0.33618 Eigenvalues --- 0.33888 0.33997 0.34129 0.34422 0.34920 Eigenvalues --- 0.351351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30247021D-04 EMin= 2.93792229D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01731545 RMS(Int)= 0.00027830 Iteration 2 RMS(Cart)= 0.00025460 RMS(Int)= 0.00005882 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005882 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 -0.00005 0.00000 -0.00011 -0.00011 2.07128 R2 2.89866 0.00026 0.00000 0.00182 0.00182 2.90049 R3 2.07451 0.00056 0.00000 -0.00003 -0.00003 2.07449 R4 2.07189 -0.00055 0.00000 -0.00047 -0.00047 2.07142 R5 2.89558 0.00012 0.00000 0.00033 0.00033 2.89591 R6 2.07525 -0.00025 0.00000 -0.00038 -0.00038 2.07487 R7 2.07606 0.00023 0.00000 -0.00034 -0.00034 2.07573 R8 2.07292 -0.00018 0.00000 -0.00016 -0.00016 2.07276 R9 2.07151 0.00002 0.00000 0.00003 0.00003 2.07154 R10 2.07384 0.00016 0.00000 0.00008 0.00008 2.07392 A1 1.94841 0.00008 0.00000 0.00198 0.00182 1.95023 A2 1.84028 0.00171 0.00000 0.01959 0.01943 1.85970 A3 1.91471 -0.00161 0.00000 -0.01933 -0.01946 1.89525 A4 1.91889 0.00121 0.00000 0.01084 0.01078 1.92966 A5 1.96193 -0.00114 0.00000 -0.01055 -0.01060 1.95134 A6 1.87424 -0.00006 0.00000 -0.00059 -0.00055 1.87369 A7 1.97253 0.00022 0.00000 0.00117 0.00108 1.97361 A8 1.91393 0.00117 0.00000 0.00185 0.00176 1.91569 A9 1.90618 -0.00121 0.00000 -0.00096 -0.00107 1.90511 A10 1.94074 -0.00269 0.00000 -0.02069 -0.02065 1.92009 A11 1.87561 0.00256 0.00000 0.02008 0.02009 1.89570 A12 1.85015 -0.00005 0.00000 -0.00094 -0.00083 1.84933 A13 1.93577 -0.00072 0.00000 -0.00087 -0.00087 1.93490 A14 1.94667 -0.00000 0.00000 0.00035 0.00035 1.94702 A15 1.94311 0.00073 0.00000 0.00062 0.00062 1.94373 A16 1.88098 0.00025 0.00000 0.00007 0.00007 1.88106 A17 1.87557 -0.00000 0.00000 0.00010 0.00010 1.87567 A18 1.87864 -0.00026 0.00000 -0.00027 -0.00027 1.87837 D1 -2.82744 -0.00419 0.00000 0.00000 0.00000 -2.82744 D2 1.27974 -0.00172 0.00000 0.02479 0.02480 1.30454 D3 -0.74066 -0.00164 0.00000 0.02543 0.02542 -0.71524 D4 -0.79143 -0.00127 0.00000 0.03216 0.03222 -0.75921 D5 -2.96743 0.00119 0.00000 0.05695 0.05702 -2.91041 D6 1.29535 0.00128 0.00000 0.05759 0.05763 1.35299 D7 1.29546 -0.00127 0.00000 0.03192 0.03187 1.32733 D8 -0.88055 0.00120 0.00000 0.05671 0.05667 -0.82387 D9 -2.90095 0.00128 0.00000 0.05734 0.05729 -2.84366 D10 1.04463 0.00031 0.00000 0.01340 0.01341 1.05804 D11 3.14143 0.00015 0.00000 0.01314 0.01314 -3.12862 D12 -1.04295 0.00031 0.00000 0.01346 0.01346 -1.02949 D13 -3.07721 -0.00005 0.00000 0.00077 0.00084 -3.07637 D14 -0.98042 -0.00021 0.00000 0.00051 0.00057 -0.97985 D15 1.11840 -0.00005 0.00000 0.00083 0.00089 1.11929 D16 -1.05965 -0.00006 0.00000 0.00024 0.00018 -1.05947 D17 1.03714 -0.00022 0.00000 -0.00002 -0.00009 1.03705 D18 3.13595 -0.00006 0.00000 0.00030 0.00023 3.13618 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.058506 0.001800 NO RMS Displacement 0.017311 0.001200 NO Predicted change in Energy=-1.682215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771630 -0.397555 1.681069 2 6 0 0.003700 0.024857 1.031601 3 6 0 1.396736 -0.514413 1.384402 4 6 0 2.533861 0.347148 0.824884 5 1 0 2.485705 1.366540 1.226899 6 1 0 3.516141 -0.067199 1.080068 7 1 0 2.478451 0.421327 -0.268674 8 1 0 1.496641 -1.547414 1.025963 9 1 0 -0.033918 1.113600 1.166976 10 1 0 -0.261788 -0.184338 -0.011133 11 1 0 1.498424 -0.562713 2.477045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096074 0.000000 3 C 2.191683 1.534872 0.000000 4 C 3.494840 2.558969 1.532450 0.000000 5 H 3.732095 2.828180 2.179139 1.096857 0.000000 6 H 4.342271 3.513982 2.187350 1.096210 1.771713 7 H 3.877511 2.823525 2.185950 1.097471 1.769242 8 H 2.626098 2.168165 1.097976 2.169245 3.083789 9 H 1.758437 1.097772 2.178181 2.701475 2.532996 10 H 1.780153 1.096147 2.192526 2.965983 3.389198 11 H 2.411224 2.160729 1.098427 2.151654 2.501921 6 7 8 9 10 6 H 0.000000 7 H 1.770470 0.000000 8 H 2.504465 2.552642 0.000000 9 H 3.742294 2.975287 3.073027 0.000000 10 H 3.934106 2.818168 2.454713 1.767628 0.000000 11 H 2.503650 3.076973 1.753647 2.621904 3.071245 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4334583 8.3343426 7.3907219 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2040236474 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000321 0.004921 0.005901 Rot= 1.000000 0.000246 -0.000196 0.000315 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143289398 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000232089 -0.002329416 -0.001929879 2 6 0.000497514 0.002509124 0.001637134 3 6 -0.000173031 0.001027052 0.002116962 4 6 -0.000081707 -0.001206055 -0.001862109 5 1 -0.000016994 0.000014919 -0.000008349 6 1 -0.000026511 -0.000037235 0.000020016 7 1 0.000009512 0.000012381 0.000004215 8 1 0.000087563 -0.000020756 -0.000044125 9 1 0.000009598 0.000079382 -0.000026623 10 1 -0.000077522 -0.000009523 -0.000003310 11 1 0.000003668 -0.000039872 0.000096067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509124 RMS 0.000936796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198744 RMS 0.000531176 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-1.68D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3673D+00 4.1076D-01 Trust test= 1.00D+00 RLast= 1.37D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01383 0.04180 0.04274 0.05332 Eigenvalues --- 0.05403 0.05510 0.07657 0.11247 0.12434 Eigenvalues --- 0.13220 0.14597 0.15592 0.16058 0.16809 Eigenvalues --- 0.22232 0.28844 0.30971 0.33490 0.33622 Eigenvalues --- 0.33868 0.33995 0.34129 0.34422 0.34916 Eigenvalues --- 0.351391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.29698619D-07 EMin= 2.94078249D-03 Quartic linear search produced a step of 0.02291. Iteration 1 RMS(Cart)= 0.00071528 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 -0.00008 -0.00000 -0.00023 -0.00023 2.07105 R2 2.90049 -0.00002 0.00004 -0.00002 0.00002 2.90051 R3 2.07449 0.00007 -0.00000 0.00019 0.00019 2.07468 R4 2.07142 0.00002 -0.00001 0.00006 0.00005 2.07147 R5 2.89591 -0.00010 0.00001 -0.00024 -0.00023 2.89568 R6 2.07487 0.00004 -0.00001 0.00013 0.00012 2.07499 R7 2.07573 0.00010 -0.00001 0.00028 0.00027 2.07600 R8 2.07276 0.00001 -0.00000 0.00003 0.00003 2.07279 R9 2.07154 -0.00001 0.00000 -0.00000 -0.00000 2.07153 R10 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A1 1.95023 -0.00024 0.00004 -0.00164 -0.00160 1.94864 A2 1.85970 0.00091 0.00045 0.00036 0.00080 1.86050 A3 1.89525 -0.00074 -0.00045 0.00011 -0.00034 1.89491 A4 1.92966 0.00046 0.00025 0.00027 0.00051 1.93017 A5 1.95134 -0.00030 -0.00024 0.00082 0.00058 1.95192 A6 1.87369 -0.00003 -0.00001 0.00012 0.00011 1.87380 A7 1.97361 -0.00011 0.00002 -0.00045 -0.00043 1.97318 A8 1.91569 0.00012 0.00004 0.00037 0.00041 1.91610 A9 1.90511 0.00000 -0.00002 0.00047 0.00044 1.90555 A10 1.92009 -0.00082 -0.00047 -0.00038 -0.00085 1.91923 A11 1.89570 0.00085 0.00046 -0.00000 0.00046 1.89616 A12 1.84933 -0.00003 -0.00002 0.00004 0.00002 1.84935 A13 1.93490 0.00000 -0.00002 0.00015 0.00013 1.93502 A14 1.94702 -0.00007 0.00001 -0.00039 -0.00038 1.94664 A15 1.94373 0.00003 0.00001 0.00007 0.00009 1.94381 A16 1.88106 0.00004 0.00000 0.00023 0.00023 1.88129 A17 1.87567 -0.00001 0.00000 -0.00009 -0.00009 1.87558 A18 1.87837 0.00002 -0.00001 0.00005 0.00005 1.87842 D1 -2.82744 -0.00220 0.00000 0.00000 0.00000 -2.82744 D2 1.30454 -0.00115 0.00057 0.00054 0.00111 1.30566 D3 -0.71524 -0.00119 0.00058 0.00003 0.00061 -0.71463 D4 -0.75921 -0.00091 0.00074 -0.00043 0.00031 -0.75890 D5 -2.91041 0.00014 0.00131 0.00011 0.00142 -2.90899 D6 1.35299 0.00010 0.00132 -0.00040 0.00092 1.35390 D7 1.32733 -0.00085 0.00073 0.00044 0.00117 1.32850 D8 -0.82387 0.00021 0.00130 0.00099 0.00228 -0.82159 D9 -2.84366 0.00017 0.00131 0.00047 0.00178 -2.84188 D10 1.05804 0.00035 0.00031 -0.00099 -0.00068 1.05736 D11 -3.12862 0.00035 0.00030 -0.00086 -0.00056 -3.12918 D12 -1.02949 0.00035 0.00031 -0.00101 -0.00070 -1.03019 D13 -3.07637 -0.00018 0.00002 -0.00112 -0.00109 -3.07747 D14 -0.97985 -0.00018 0.00001 -0.00099 -0.00098 -0.98082 D15 1.11929 -0.00018 0.00002 -0.00114 -0.00112 1.11817 D16 -1.05947 -0.00018 0.00000 -0.00128 -0.00128 -1.06075 D17 1.03705 -0.00018 -0.00000 -0.00115 -0.00116 1.03589 D18 3.13618 -0.00018 0.00001 -0.00131 -0.00130 3.13488 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002240 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-5.397081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.770445 -0.397700 1.681526 2 6 0 0.003851 0.025355 1.031450 3 6 0 1.396646 -0.514407 1.384505 4 6 0 2.533641 0.347129 0.825017 5 1 0 2.485187 1.366743 1.226471 6 1 0 3.515757 -0.067216 1.080830 7 1 0 2.478675 0.420816 -0.268595 8 1 0 1.497094 -1.547117 1.025184 9 1 0 -0.033869 1.114248 1.166405 10 1 0 -0.262558 -0.184462 -0.010950 11 1 0 1.498342 -0.563550 2.477256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095951 0.000000 3 C 2.190462 1.534884 0.000000 4 C 3.493617 2.558513 1.532328 0.000000 5 H 3.730880 2.827434 2.179133 1.096871 0.000000 6 H 4.340688 3.513472 2.186968 1.096208 1.771871 7 H 3.876818 2.823342 2.185903 1.097469 1.769193 8 H 2.625581 2.168521 1.098040 2.168562 3.083411 9 H 1.758943 1.097872 2.178637 2.701319 2.532391 10 H 1.779858 1.096172 2.192969 2.966506 3.389328 11 H 2.409997 2.161172 1.098572 2.151993 2.502870 6 7 8 9 10 6 H 0.000000 7 H 1.770497 0.000000 8 H 2.503637 2.551495 0.000000 9 H 3.742061 2.975391 3.073541 0.000000 10 H 3.934639 2.819060 2.454950 1.767798 0.000000 11 H 2.503261 3.077292 1.753830 2.623167 3.071749 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4231594 8.3370270 7.3922046 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2065946775 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000021 0.000359 -0.000060 Rot= 1.000000 -0.000002 0.000019 0.000035 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.143289921 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000389578 -0.002240031 -0.001903786 2 6 0.000481955 0.002372569 0.001715349 3 6 -0.000098378 0.001054180 0.001982384 4 6 0.000014109 -0.001176174 -0.001804218 5 1 0.000002724 0.000004413 0.000002300 6 1 0.000004041 0.000003784 0.000003659 7 1 -0.000002185 -0.000000464 0.000007194 8 1 0.000000312 -0.000005668 -0.000000210 9 1 0.000015934 -0.000014681 0.000003707 10 1 -0.000009192 -0.000003182 0.000001696 11 1 -0.000019741 0.000005253 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372569 RMS 0.000909354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147418 RMS 0.000515708 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.24D-07 DEPred=-5.40D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.43D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.01403 0.04184 0.04270 0.05326 Eigenvalues --- 0.05393 0.05490 0.07764 0.11053 0.12405 Eigenvalues --- 0.13132 0.14328 0.15613 0.16074 0.16739 Eigenvalues --- 0.22894 0.29061 0.31101 0.33513 0.33671 Eigenvalues --- 0.33953 0.34116 0.34286 0.34432 0.34908 Eigenvalues --- 0.352481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84451429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00792 -0.00792 Iteration 1 RMS(Cart)= 0.00013499 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07105 0.00001 -0.00000 0.00003 0.00003 2.07107 R2 2.90051 -0.00001 0.00000 -0.00002 -0.00002 2.90049 R3 2.07468 -0.00001 0.00000 -0.00004 -0.00004 2.07464 R4 2.07147 0.00000 0.00000 0.00001 0.00001 2.07147 R5 2.89568 0.00001 -0.00000 0.00001 0.00001 2.89569 R6 2.07499 0.00001 0.00000 0.00002 0.00002 2.07501 R7 2.07600 -0.00001 0.00000 -0.00002 -0.00002 2.07598 R8 2.07279 0.00001 0.00000 0.00001 0.00001 2.07280 R9 2.07153 0.00000 -0.00000 0.00001 0.00001 2.07154 R10 2.07392 -0.00001 -0.00000 -0.00002 -0.00002 2.07390 A1 1.94864 -0.00001 -0.00001 -0.00001 -0.00002 1.94861 A2 1.86050 0.00081 0.00001 0.00007 0.00007 1.86057 A3 1.89491 -0.00077 -0.00000 -0.00006 -0.00006 1.89486 A4 1.93017 0.00040 0.00000 -0.00015 -0.00015 1.93002 A5 1.95192 -0.00041 0.00000 0.00010 0.00010 1.95202 A6 1.87380 0.00001 0.00000 0.00006 0.00006 1.87386 A7 1.97318 0.00003 -0.00000 0.00014 0.00014 1.97332 A8 1.91610 0.00003 0.00000 0.00002 0.00002 1.91612 A9 1.90555 -0.00005 0.00000 -0.00021 -0.00021 1.90534 A10 1.91923 -0.00079 -0.00001 -0.00000 -0.00001 1.91922 A11 1.89616 0.00079 0.00000 0.00004 0.00004 1.89620 A12 1.84935 0.00000 0.00000 0.00000 0.00000 1.84935 A13 1.93502 0.00000 0.00000 0.00002 0.00002 1.93504 A14 1.94664 0.00000 -0.00000 0.00000 -0.00000 1.94664 A15 1.94381 -0.00000 0.00000 -0.00001 -0.00001 1.94381 A16 1.88129 -0.00000 0.00000 -0.00004 -0.00004 1.88125 A17 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87557 A18 1.87842 0.00000 0.00000 0.00003 0.00003 1.87845 D1 -2.82744 -0.00215 0.00000 0.00000 0.00000 -2.82744 D2 1.30566 -0.00116 0.00001 -0.00011 -0.00010 1.30555 D3 -0.71463 -0.00115 0.00000 -0.00001 -0.00000 -0.71463 D4 -0.75890 -0.00087 0.00000 -0.00003 -0.00002 -0.75892 D5 -2.90899 0.00011 0.00001 -0.00014 -0.00013 -2.90912 D6 1.35390 0.00012 0.00001 -0.00003 -0.00002 1.35388 D7 1.32850 -0.00086 0.00001 0.00001 0.00002 1.32852 D8 -0.82159 0.00013 0.00002 -0.00011 -0.00009 -0.82168 D9 -2.84188 0.00014 0.00001 0.00000 0.00002 -2.84186 D10 1.05736 0.00035 -0.00001 -0.00017 -0.00018 1.05719 D11 -3.12918 0.00035 -0.00000 -0.00021 -0.00021 -3.12939 D12 -1.03019 0.00035 -0.00001 -0.00017 -0.00018 -1.03037 D13 -3.07747 -0.00018 -0.00001 -0.00005 -0.00006 -3.07752 D14 -0.98082 -0.00018 -0.00001 -0.00008 -0.00009 -0.98091 D15 1.11817 -0.00018 -0.00001 -0.00005 -0.00006 1.11811 D16 -1.06075 -0.00017 -0.00001 -0.00002 -0.00003 -1.06078 D17 1.03589 -0.00017 -0.00001 -0.00006 -0.00007 1.03582 D18 3.13488 -0.00017 -0.00001 -0.00003 -0.00004 3.13485 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.058080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0962 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6487 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.599 -DE/DX = 0.0008 ! ! A3 A(1,2,10) 108.5705 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 110.5907 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.8367 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.3608 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0547 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7843 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.1798 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9639 -DE/DX = -0.0008 ! ! A11 A(4,3,11) 108.6418 -DE/DX = 0.0008 ! ! A12 A(8,3,11) 105.9599 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8686 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5342 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3724 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7898 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4628 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0001 -DE/DX = -0.0021 ! ! D2 D(1,2,3,8) 74.8086 -DE/DX = -0.0012 ! ! D3 D(1,2,3,11) -40.9455 -DE/DX = -0.0012 ! ! D4 D(9,2,3,4) -43.4817 -DE/DX = -0.0009 ! ! D5 D(9,2,3,8) -166.673 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 77.573 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 76.1177 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) -47.0735 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -162.8276 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.5824 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2887 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.0256 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.3258 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.1969 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.0662 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7766 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3523 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.6155 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649219 RMS(Int)= 0.00731227 Iteration 2 RMS(Cart)= 0.00005856 RMS(Int)= 0.00731209 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731209 Iteration 1 RMS(Cart)= 0.00404547 RMS(Int)= 0.00455480 Iteration 2 RMS(Cart)= 0.00252064 RMS(Int)= 0.00506149 Iteration 3 RMS(Cart)= 0.00157033 RMS(Int)= 0.00579484 Iteration 4 RMS(Cart)= 0.00097821 RMS(Int)= 0.00636007 Iteration 5 RMS(Cart)= 0.00060932 RMS(Int)= 0.00674325 Iteration 6 RMS(Cart)= 0.00037953 RMS(Int)= 0.00699187 Iteration 7 RMS(Cart)= 0.00023639 RMS(Int)= 0.00715017 Iteration 8 RMS(Cart)= 0.00014724 RMS(Int)= 0.00725000 Iteration 9 RMS(Cart)= 0.00009171 RMS(Int)= 0.00731263 Iteration 10 RMS(Cart)= 0.00005712 RMS(Int)= 0.00735182 Iteration 11 RMS(Cart)= 0.00003558 RMS(Int)= 0.00737629 Iteration 12 RMS(Cart)= 0.00002216 RMS(Int)= 0.00739156 Iteration 13 RMS(Cart)= 0.00001380 RMS(Int)= 0.00740108 Iteration 14 RMS(Cart)= 0.00000860 RMS(Int)= 0.00740701 Iteration 15 RMS(Cart)= 0.00000535 RMS(Int)= 0.00741071 Iteration 16 RMS(Cart)= 0.00000333 RMS(Int)= 0.00741301 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00741445 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00741534 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00741590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.763149 -0.370221 1.704574 2 6 0 0.003293 0.016383 1.023063 3 6 0 1.396870 -0.524040 1.371959 4 6 0 2.532466 0.349916 0.829091 5 1 0 2.472999 1.366121 1.237684 6 1 0 3.515283 -0.059186 1.090606 7 1 0 2.486678 0.431415 -0.264386 8 1 0 1.490482 -1.560907 1.022859 9 1 0 -0.017778 1.106253 1.153612 10 1 0 -0.281482 -0.194164 -0.014341 11 1 0 1.506659 -0.561730 2.464379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096063 0.000000 3 C 2.190884 1.534875 0.000000 4 C 3.485132 2.558434 1.532346 0.000000 5 H 3.702097 2.822641 2.179173 1.096886 0.000000 6 H 4.333438 3.513452 2.186990 1.096214 1.771860 7 H 3.883400 2.827893 2.185910 1.097465 1.769202 8 H 2.638431 2.167850 1.098056 2.185067 3.094993 9 H 1.743305 1.097863 2.169506 2.679757 2.505707 10 H 1.793786 1.096190 2.201706 2.987591 3.404294 11 H 2.401252 2.161416 1.098570 2.134841 2.480969 6 7 8 9 10 6 H 0.000000 7 H 1.770514 0.000000 8 H 2.521820 2.572694 0.000000 9 H 3.720851 2.956082 3.066868 0.000000 10 H 3.956583 2.848961 2.466500 1.767693 0.000000 11 H 2.484829 3.064789 1.754022 2.612314 3.078410 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4033128 8.3387548 7.3964172 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2138701972 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.18D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002580 -0.003742 -0.009893 Rot= 0.999998 -0.001492 0.000794 -0.000817 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142733891 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000887248 -0.004405969 -0.003577998 2 6 0.000957784 0.005847152 0.004554592 3 6 -0.000244472 0.002041702 0.004122668 4 6 0.000208323 -0.002656758 -0.004207367 5 1 -0.000317330 -0.000274389 0.000147837 6 1 0.000018126 -0.000032317 -0.000042053 7 1 0.000327410 0.000257221 -0.000153096 8 1 0.001611000 0.000671673 -0.000773983 9 1 0.000195565 0.000716246 -0.001289449 10 1 -0.000291971 -0.001014715 0.000871400 11 1 -0.001577187 -0.001149846 0.000347451 ------------------------------------------------------------------- Cartesian Forces: Max 0.005847152 RMS 0.002110170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004527949 RMS 0.001214183 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01403 0.04165 0.04295 0.05333 Eigenvalues --- 0.05393 0.05491 0.07767 0.11035 0.12409 Eigenvalues --- 0.13135 0.14314 0.15597 0.16075 0.16738 Eigenvalues --- 0.22886 0.29062 0.31076 0.33514 0.33674 Eigenvalues --- 0.33953 0.34117 0.34285 0.34432 0.34913 Eigenvalues --- 0.352451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.39108282D-04 EMin= 2.92756622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01698840 RMS(Int)= 0.00027229 Iteration 2 RMS(Cart)= 0.00025019 RMS(Int)= 0.00005806 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005806 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07126 -0.00005 0.00000 -0.00016 -0.00016 2.07110 R2 2.90049 0.00030 0.00000 0.00176 0.00176 2.90225 R3 2.07466 0.00055 0.00000 -0.00014 -0.00014 2.07452 R4 2.07150 -0.00055 0.00000 -0.00036 -0.00036 2.07114 R5 2.89571 0.00014 0.00000 0.00018 0.00018 2.89589 R6 2.07502 -0.00025 0.00000 -0.00010 -0.00010 2.07492 R7 2.07600 0.00023 0.00000 -0.00017 -0.00017 2.07583 R8 2.07281 -0.00018 0.00000 -0.00003 -0.00003 2.07279 R9 2.07154 0.00002 0.00000 0.00008 0.00008 2.07162 R10 2.07391 0.00016 0.00000 -0.00008 -0.00008 2.07382 A1 1.94912 0.00009 0.00000 0.00019 0.00005 1.94917 A2 1.83671 0.00184 0.00000 0.02070 0.02057 1.85729 A3 1.91668 -0.00173 0.00000 -0.01999 -0.02014 1.89654 A4 1.91764 0.00129 0.00000 0.01007 0.01003 1.92766 A5 1.96423 -0.00120 0.00000 -0.00872 -0.00879 1.95545 A6 1.87363 -0.00007 0.00000 -0.00013 -0.00010 1.87353 A7 1.97307 0.00026 0.00000 0.00206 0.00197 1.97505 A8 1.91517 0.00117 0.00000 0.00259 0.00251 1.91768 A9 1.90589 -0.00121 0.00000 -0.00222 -0.00234 1.90355 A10 1.94201 -0.00282 0.00000 -0.02161 -0.02157 1.92044 A11 1.87318 0.00268 0.00000 0.02071 0.02073 1.89390 A12 1.84962 -0.00006 0.00000 -0.00106 -0.00094 1.84869 A13 1.93504 -0.00071 0.00000 -0.00057 -0.00057 1.93448 A14 1.94664 0.00000 0.00000 -0.00016 -0.00016 1.94648 A15 1.94381 0.00072 0.00000 0.00068 0.00068 1.94448 A16 1.88125 0.00025 0.00000 0.00000 0.00000 1.88125 A17 1.87558 -0.00000 0.00000 -0.00003 -0.00003 1.87555 A18 1.87844 -0.00026 0.00000 0.00008 0.00008 1.87852 D1 -2.76461 -0.00453 0.00000 0.00000 0.00000 -2.76460 D2 1.33956 -0.00191 0.00000 0.02483 0.02485 1.36441 D3 -0.68074 -0.00181 0.00000 0.02591 0.02590 -0.65484 D4 -0.73334 -0.00140 0.00000 0.03190 0.03195 -0.70140 D5 -2.91237 0.00121 0.00000 0.05674 0.05679 -2.85557 D6 1.35052 0.00131 0.00000 0.05781 0.05784 1.40837 D7 1.35341 -0.00140 0.00000 0.03293 0.03289 1.38630 D8 -0.82561 0.00122 0.00000 0.05777 0.05773 -0.76788 D9 -2.84591 0.00132 0.00000 0.05884 0.05878 -2.78713 D10 1.04677 0.00037 0.00000 0.01063 0.01064 1.05741 D11 -3.13981 0.00021 0.00000 0.01014 0.01015 -3.12966 D12 -1.04079 0.00037 0.00000 0.01060 0.01061 -1.03019 D13 -3.07203 -0.00008 0.00000 -0.00114 -0.00108 -3.07312 D14 -0.97543 -0.00024 0.00000 -0.00163 -0.00157 -0.97700 D15 1.12359 -0.00008 0.00000 -0.00118 -0.00112 1.12247 D16 -1.05585 -0.00009 0.00000 -0.00188 -0.00196 -1.05781 D17 1.04076 -0.00026 0.00000 -0.00237 -0.00245 1.03831 D18 3.13978 -0.00009 0.00000 -0.00192 -0.00199 3.13778 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.057390 0.001800 NO RMS Displacement 0.016985 0.001200 NO Predicted change in Energy=-1.728347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.763312 -0.362415 1.711514 2 6 0 0.002457 0.022611 1.028491 3 6 0 1.396896 -0.518988 1.376209 4 6 0 2.534586 0.351440 0.831794 5 1 0 2.483733 1.365062 1.247860 6 1 0 3.516404 -0.065511 1.084702 7 1 0 2.482897 0.440968 -0.260747 8 1 0 1.500576 -1.547764 1.006780 9 1 0 -0.018840 1.116094 1.123242 10 1 0 -0.289240 -0.222053 0.000740 11 1 0 1.496166 -0.579604 2.468514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095979 0.000000 3 C 2.191677 1.535805 0.000000 4 C 3.487066 2.560955 1.532439 0.000000 5 H 3.707081 2.829668 2.178836 1.096871 0.000000 6 H 4.335553 3.515501 2.186991 1.096256 1.771883 7 H 3.882410 2.826612 2.186443 1.097421 1.769137 8 H 2.650829 2.170463 1.098002 2.169510 3.083711 9 H 1.756785 1.097787 2.177566 2.681347 2.518012 10 H 1.780785 1.096002 2.196165 2.998923 3.429814 11 H 2.392793 2.160438 1.098481 2.150352 2.499402 6 7 8 9 10 6 H 0.000000 7 H 1.770562 0.000000 8 H 2.503340 2.554728 0.000000 9 H 3.727684 2.937671 3.068930 0.000000 10 H 3.960102 2.862292 2.443986 1.767418 0.000000 11 H 2.502118 3.076373 1.753289 2.642043 3.066827 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4485033 8.3232628 7.3834764 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1851991724 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000212 0.005697 0.005373 Rot= 1.000000 0.000198 -0.000181 0.000373 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142906615 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000465510 -0.002613304 -0.002095440 2 6 0.000624084 0.002908042 0.001770208 3 6 -0.000143366 0.000930037 0.002439438 4 6 -0.000046637 -0.001271433 -0.002020545 5 1 -0.000015510 -0.000017413 -0.000005024 6 1 -0.000022872 -0.000007639 -0.000021817 7 1 0.000009053 -0.000003495 -0.000037197 8 1 0.000016288 0.000053293 -0.000009412 9 1 -0.000109787 0.000089438 -0.000058568 10 1 0.000047599 -0.000014484 0.000019764 11 1 0.000106657 -0.000053043 0.000018592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908042 RMS 0.001044490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484322 RMS 0.000599533 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 57 out of 101 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= -1.73D-04 DEPred=-1.73D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.3673D+00 4.1374D-01 Trust test= 9.99D-01 RLast= 1.38D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.01383 0.04187 0.04270 0.05325 Eigenvalues --- 0.05391 0.05490 0.07764 0.11227 0.12400 Eigenvalues --- 0.13134 0.14325 0.15611 0.16065 0.16709 Eigenvalues --- 0.22930 0.29070 0.31092 0.33511 0.33669 Eigenvalues --- 0.33945 0.34118 0.34246 0.34439 0.34909 Eigenvalues --- 0.352451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10963360D-06 EMin= 2.92768128D-03 Quartic linear search produced a step of 0.02091. Iteration 1 RMS(Cart)= 0.00099914 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07110 -0.00006 -0.00000 -0.00014 -0.00014 2.07096 R2 2.90225 0.00013 0.00004 0.00038 0.00042 2.90267 R3 2.07452 0.00009 -0.00000 0.00018 0.00017 2.07469 R4 2.07114 -0.00003 -0.00001 -0.00006 -0.00007 2.07108 R5 2.89589 -0.00005 0.00000 -0.00002 -0.00001 2.89587 R6 2.07492 -0.00005 -0.00000 -0.00014 -0.00014 2.07478 R7 2.07583 0.00003 -0.00000 0.00001 0.00001 2.07584 R8 2.07279 -0.00002 -0.00000 -0.00003 -0.00003 2.07275 R9 2.07162 -0.00002 0.00000 -0.00005 -0.00005 2.07158 R10 2.07382 0.00004 -0.00000 0.00009 0.00009 2.07391 A1 1.94917 -0.00003 0.00000 0.00001 0.00001 1.94918 A2 1.85729 0.00086 0.00043 -0.00027 0.00016 1.85744 A3 1.89654 -0.00083 -0.00042 0.00009 -0.00033 1.89621 A4 1.92766 0.00068 0.00021 0.00128 0.00149 1.92915 A5 1.95545 -0.00058 -0.00018 -0.00084 -0.00102 1.95442 A6 1.87353 -0.00005 -0.00000 -0.00027 -0.00027 1.87326 A7 1.97505 -0.00018 0.00004 -0.00103 -0.00099 1.97406 A8 1.91768 0.00008 0.00005 -0.00019 -0.00014 1.91755 A9 1.90355 0.00012 -0.00005 0.00143 0.00138 1.90493 A10 1.92044 -0.00084 -0.00045 0.00015 -0.00030 1.92014 A11 1.89390 0.00090 0.00043 -0.00031 0.00012 1.89403 A12 1.84869 -0.00005 -0.00002 0.00002 0.00000 1.84869 A13 1.93448 -0.00002 -0.00001 -0.00012 -0.00013 1.93434 A14 1.94648 -0.00001 -0.00000 0.00016 0.00016 1.94665 A15 1.94448 0.00001 0.00001 -0.00009 -0.00007 1.94441 A16 1.88125 0.00002 0.00000 0.00013 0.00013 1.88137 A17 1.87555 0.00001 -0.00000 0.00005 0.00005 1.87561 A18 1.87852 -0.00001 0.00000 -0.00013 -0.00013 1.87839 D1 -2.76460 -0.00248 0.00000 0.00000 0.00000 -2.76460 D2 1.36441 -0.00132 0.00052 0.00067 0.00119 1.36560 D3 -0.65484 -0.00138 0.00054 -0.00006 0.00048 -0.65436 D4 -0.70140 -0.00098 0.00067 0.00050 0.00117 -0.70022 D5 -2.85557 0.00019 0.00119 0.00118 0.00237 -2.85321 D6 1.40837 0.00013 0.00121 0.00044 0.00165 1.41002 D7 1.38630 -0.00096 0.00069 0.00048 0.00117 1.38747 D8 -0.76788 0.00021 0.00121 0.00115 0.00236 -0.76552 D9 -2.78713 0.00015 0.00123 0.00042 0.00165 -2.78548 D10 1.05741 0.00044 0.00022 0.00045 0.00068 1.05809 D11 -3.12966 0.00045 0.00021 0.00064 0.00086 -3.12880 D12 -1.03019 0.00044 0.00022 0.00053 0.00075 -1.02944 D13 -3.07312 -0.00022 -0.00002 -0.00041 -0.00043 -3.07355 D14 -0.97700 -0.00021 -0.00003 -0.00022 -0.00025 -0.97725 D15 1.12247 -0.00022 -0.00002 -0.00034 -0.00036 1.12211 D16 -1.05781 -0.00023 -0.00004 -0.00048 -0.00052 -1.05832 D17 1.03831 -0.00022 -0.00005 -0.00029 -0.00034 1.03797 D18 3.13778 -0.00023 -0.00004 -0.00040 -0.00045 3.13734 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003075 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-6.224894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.763395 -0.361409 1.711384 2 6 0 0.002735 0.023100 1.028594 3 6 0 1.396984 -0.519277 1.376835 4 6 0 2.534275 0.351429 0.832055 5 1 0 2.483494 1.364834 1.248612 6 1 0 3.516331 -0.065507 1.083952 7 1 0 2.481796 0.441390 -0.260461 8 1 0 1.500515 -1.547647 1.006457 9 1 0 -0.019255 1.116810 1.121615 10 1 0 -0.288291 -0.223062 0.001047 11 1 0 1.497132 -0.580822 2.469013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095903 0.000000 3 C 2.191822 1.536025 0.000000 4 C 3.486543 2.560298 1.532431 0.000000 5 H 3.706260 2.828927 2.178720 1.096854 0.000000 6 H 4.335584 3.515149 2.187080 1.096230 1.771931 7 H 3.881227 2.825309 2.186420 1.097468 1.769195 8 H 2.651297 2.170502 1.097927 2.169231 3.083413 9 H 1.756901 1.097879 2.178910 2.681450 2.518213 10 H 1.780482 1.095967 2.195606 2.997915 3.429377 11 H 2.394186 2.161655 1.098486 2.150439 2.499573 6 7 8 9 10 6 H 0.000000 7 H 1.770495 0.000000 8 H 2.503250 2.554263 0.000000 9 H 3.728225 2.936253 3.069576 0.000000 10 H 3.958870 2.860641 2.442376 1.767289 0.000000 11 H 2.502221 3.076444 1.753235 2.645159 3.067015 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4268244 8.3269011 7.3848859 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1857195716 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.20D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000057 0.000153 0.000316 Rot= 1.000000 0.000014 0.000009 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142907293 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000503671 -0.002605773 -0.002042032 2 6 0.000628977 0.002769547 0.001778442 3 6 -0.000146378 0.001124172 0.002323246 4 6 -0.000001584 -0.001277854 -0.002025924 5 1 0.000001368 -0.000008108 -0.000007659 6 1 -0.000001620 -0.000007165 -0.000006181 7 1 0.000000220 -0.000000482 -0.000005565 8 1 -0.000014648 0.000005888 -0.000008943 9 1 0.000001904 0.000005523 -0.000005483 10 1 0.000013150 0.000000899 -0.000008993 11 1 0.000022281 -0.000006645 0.000009093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769547 RMS 0.001027854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434280 RMS 0.000584485 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.78D-07 DEPred=-6.22D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.53D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.01307 0.04173 0.04309 0.05316 Eigenvalues --- 0.05384 0.05488 0.07721 0.10642 0.12439 Eigenvalues --- 0.13150 0.14241 0.15628 0.16086 0.16898 Eigenvalues --- 0.23163 0.29117 0.31166 0.33518 0.33683 Eigenvalues --- 0.33881 0.34081 0.34145 0.34457 0.34937 Eigenvalues --- 0.352561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.78476937D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15119 -0.15119 Iteration 1 RMS(Cart)= 0.00027887 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 -0.00001 -0.00002 -0.00001 -0.00003 2.07093 R2 2.90267 -0.00000 0.00006 -0.00006 0.00001 2.90267 R3 2.07469 0.00000 0.00003 -0.00001 0.00002 2.07471 R4 2.07108 0.00000 -0.00001 0.00003 0.00002 2.07109 R5 2.89587 -0.00001 -0.00000 -0.00001 -0.00002 2.89586 R6 2.07478 -0.00000 -0.00002 0.00001 -0.00001 2.07477 R7 2.07584 0.00001 0.00000 0.00002 0.00002 2.07586 R8 2.07275 -0.00001 -0.00000 -0.00003 -0.00003 2.07272 R9 2.07158 -0.00000 -0.00001 0.00001 -0.00000 2.07157 R10 2.07391 0.00001 0.00001 0.00001 0.00002 2.07393 A1 1.94918 -0.00000 0.00000 0.00010 0.00010 1.94927 A2 1.85744 0.00091 0.00002 0.00003 0.00005 1.85750 A3 1.89621 -0.00085 -0.00005 0.00013 0.00008 1.89629 A4 1.92915 0.00048 0.00023 -0.00019 0.00004 1.92919 A5 1.95442 -0.00049 -0.00015 -0.00004 -0.00020 1.95423 A6 1.87326 0.00001 -0.00004 -0.00003 -0.00007 1.87319 A7 1.97406 -0.00001 -0.00015 0.00009 -0.00006 1.97400 A8 1.91755 0.00002 -0.00002 -0.00022 -0.00024 1.91731 A9 1.90493 0.00000 0.00021 0.00012 0.00033 1.90526 A10 1.92014 -0.00087 -0.00004 0.00001 -0.00004 1.92010 A11 1.89403 0.00088 0.00002 -0.00002 -0.00000 1.89403 A12 1.84869 -0.00001 0.00000 0.00002 0.00002 1.84871 A13 1.93434 0.00001 -0.00002 0.00008 0.00006 1.93440 A14 1.94665 -0.00001 0.00002 -0.00004 -0.00001 1.94663 A15 1.94441 -0.00000 -0.00001 -0.00003 -0.00004 1.94437 A16 1.88137 0.00000 0.00002 0.00004 0.00006 1.88143 A17 1.87561 -0.00000 0.00001 -0.00002 -0.00001 1.87560 A18 1.87839 -0.00000 -0.00002 -0.00004 -0.00006 1.87833 D1 -2.76460 -0.00243 0.00000 0.00000 -0.00000 -2.76460 D2 1.36560 -0.00131 0.00018 0.00009 0.00027 1.36587 D3 -0.65436 -0.00132 0.00007 0.00012 0.00019 -0.65417 D4 -0.70022 -0.00098 0.00018 -0.00002 0.00015 -0.70007 D5 -2.85321 0.00014 0.00036 0.00006 0.00042 -2.85278 D6 1.41002 0.00014 0.00025 0.00009 0.00034 1.41036 D7 1.38747 -0.00097 0.00018 -0.00022 -0.00004 1.38743 D8 -0.76552 0.00015 0.00036 -0.00013 0.00023 -0.76529 D9 -2.78548 0.00015 0.00025 -0.00010 0.00015 -2.78533 D10 1.05809 0.00042 0.00010 0.00044 0.00054 1.05863 D11 -3.12880 0.00042 0.00013 0.00052 0.00065 -3.12815 D12 -1.02944 0.00042 0.00011 0.00043 0.00054 -1.02890 D13 -3.07355 -0.00022 -0.00007 0.00023 0.00016 -3.07339 D14 -0.97725 -0.00021 -0.00004 0.00031 0.00027 -0.97698 D15 1.12211 -0.00022 -0.00005 0.00021 0.00016 1.12227 D16 -1.05832 -0.00020 -0.00008 0.00024 0.00017 -1.05816 D17 1.03797 -0.00020 -0.00005 0.00033 0.00028 1.03825 D18 3.13734 -0.00020 -0.00007 0.00023 0.00016 3.13750 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.399222D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 -DE/DX = 0.0 ! ! R2 R(2,3) 1.536 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6796 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.4236 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.6448 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 110.5323 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 111.9801 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.33 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1053 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8675 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.1445 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0159 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.5198 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.9222 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8295 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5346 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4065 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7948 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4643 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6236 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -158.4001 -DE/DX = -0.0024 ! ! D2 D(1,2,3,8) 78.2431 -DE/DX = -0.0013 ! ! D3 D(1,2,3,11) -37.4922 -DE/DX = -0.0013 ! ! D4 D(9,2,3,4) -40.1198 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) -163.4766 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 80.7881 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 79.4959 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) -43.8609 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -159.5962 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.6239 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2672 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9825 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.1012 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.9922 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.2924 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.6375 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.4715 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7562 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648948 RMS(Int)= 0.00731133 Iteration 2 RMS(Cart)= 0.00005835 RMS(Int)= 0.00731114 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731114 Iteration 1 RMS(Cart)= 0.00404317 RMS(Int)= 0.00455329 Iteration 2 RMS(Cart)= 0.00251874 RMS(Int)= 0.00505988 Iteration 3 RMS(Cart)= 0.00156883 RMS(Int)= 0.00579288 Iteration 4 RMS(Cart)= 0.00097706 RMS(Int)= 0.00635770 Iteration 5 RMS(Cart)= 0.00060848 RMS(Int)= 0.00674050 Iteration 6 RMS(Cart)= 0.00037892 RMS(Int)= 0.00698883 Iteration 7 RMS(Cart)= 0.00023596 RMS(Int)= 0.00714689 Iteration 8 RMS(Cart)= 0.00014693 RMS(Int)= 0.00724655 Iteration 9 RMS(Cart)= 0.00009150 RMS(Int)= 0.00730907 Iteration 10 RMS(Cart)= 0.00005697 RMS(Int)= 0.00734817 Iteration 11 RMS(Cart)= 0.00003548 RMS(Int)= 0.00737259 Iteration 12 RMS(Cart)= 0.00002209 RMS(Int)= 0.00738781 Iteration 13 RMS(Cart)= 0.00001376 RMS(Int)= 0.00739731 Iteration 14 RMS(Cart)= 0.00000857 RMS(Int)= 0.00740322 Iteration 15 RMS(Cart)= 0.00000533 RMS(Int)= 0.00740690 Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.00740920 Iteration 17 RMS(Cart)= 0.00000207 RMS(Int)= 0.00741063 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00741152 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00741207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.754986 -0.332896 1.733025 2 6 0 0.002148 0.013922 1.020530 3 6 0 1.397277 -0.528867 1.364598 4 6 0 2.532772 0.354226 0.836248 5 1 0 2.471236 1.363941 1.260227 6 1 0 3.515670 -0.057699 1.093066 7 1 0 2.488766 0.452373 -0.255953 8 1 0 1.493907 -1.561413 1.004101 9 1 0 -0.003675 1.108289 1.108335 10 1 0 -0.306836 -0.232900 -0.001626 11 1 0 1.506042 -0.579136 2.456550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095985 0.000000 3 C 2.192345 1.536029 0.000000 4 C 3.476449 2.560044 1.532435 0.000000 5 H 3.675773 2.824252 2.178762 1.096844 0.000000 6 H 4.327099 3.515000 2.187080 1.096233 1.771960 7 H 3.885178 2.829296 2.186405 1.097485 1.769198 8 H 2.664227 2.169630 1.097929 2.185655 3.094910 9 H 1.741184 1.097900 2.169935 2.660114 2.492712 10 H 1.794395 1.095991 2.204125 3.018299 3.443815 11 H 2.386707 2.162306 1.098506 2.133241 2.477567 6 7 8 9 10 6 H 0.000000 7 H 1.770468 0.000000 8 H 2.521229 2.575425 0.000000 9 H 3.707500 2.916122 3.062830 0.000000 10 H 3.980025 2.889580 2.453387 1.767119 0.000000 11 H 2.483867 3.063892 1.753461 2.635211 3.073928 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3996435 8.3299340 7.3902260 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1948672743 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002391 -0.004009 -0.009524 Rot= 0.999998 -0.001474 0.000775 -0.000844 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142304747 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001087626 -0.004841799 -0.003587598 2 6 0.001206000 0.006387533 0.004453638 3 6 -0.000311905 0.002054651 0.004502934 4 6 0.000232721 -0.002736921 -0.004470473 5 1 -0.000313135 -0.000276311 0.000140690 6 1 0.000019719 -0.000032334 -0.000038019 7 1 0.000323495 0.000258697 -0.000147018 8 1 0.001606157 0.000685899 -0.000764657 9 1 0.000173167 0.000664317 -0.001340023 10 1 -0.000284186 -0.000982922 0.000916517 11 1 -0.001564407 -0.001180809 0.000334009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387533 RMS 0.002228223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804156 RMS 0.001273842 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01307 0.04154 0.04333 0.05325 Eigenvalues --- 0.05384 0.05489 0.07722 0.10625 0.12444 Eigenvalues --- 0.13154 0.14228 0.15607 0.16088 0.16890 Eigenvalues --- 0.23174 0.29118 0.31142 0.33518 0.33686 Eigenvalues --- 0.33881 0.34081 0.34145 0.34457 0.34942 Eigenvalues --- 0.352531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43928517D-04 EMin= 2.92866528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01808082 RMS(Int)= 0.00030220 Iteration 2 RMS(Cart)= 0.00027623 RMS(Int)= 0.00006346 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006346 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07111 -0.00005 0.00000 -0.00043 -0.00043 2.07068 R2 2.90267 0.00033 0.00000 0.00198 0.00198 2.90466 R3 2.07473 0.00055 0.00000 0.00007 0.00007 2.07480 R4 2.07112 -0.00055 0.00000 -0.00025 -0.00025 2.07087 R5 2.89588 0.00015 0.00000 0.00007 0.00007 2.89595 R6 2.07478 -0.00025 0.00000 -0.00025 -0.00025 2.07454 R7 2.07588 0.00023 0.00000 0.00004 0.00004 2.07591 R8 2.07274 -0.00018 0.00000 -0.00030 -0.00030 2.07243 R9 2.07158 0.00002 0.00000 0.00007 0.00007 2.07164 R10 2.07395 0.00016 0.00000 0.00012 0.00012 2.07406 A1 1.94982 0.00010 0.00000 0.00135 0.00118 1.95100 A2 1.83358 0.00195 0.00000 0.02073 0.02057 1.85415 A3 1.91801 -0.00182 0.00000 -0.01929 -0.01944 1.89857 A4 1.91680 0.00136 0.00000 0.01101 0.01095 1.92774 A5 1.96643 -0.00127 0.00000 -0.01052 -0.01058 1.95585 A6 1.87294 -0.00008 0.00000 -0.00096 -0.00091 1.87203 A7 1.97375 0.00028 0.00000 0.00138 0.00127 1.97502 A8 1.91635 0.00116 0.00000 0.00089 0.00079 1.91714 A9 1.90579 -0.00120 0.00000 0.00083 0.00070 1.90649 A10 1.94285 -0.00292 0.00000 -0.02174 -0.02171 1.92114 A11 1.87101 0.00277 0.00000 0.02039 0.02039 1.89141 A12 1.84901 -0.00007 0.00000 -0.00106 -0.00093 1.84808 A13 1.93440 -0.00070 0.00000 -0.00015 -0.00015 1.93426 A14 1.94664 -0.00000 0.00000 -0.00023 -0.00023 1.94641 A15 1.94437 0.00071 0.00000 0.00035 0.00035 1.94472 A16 1.88143 0.00024 0.00000 0.00048 0.00048 1.88191 A17 1.87560 -0.00000 0.00000 -0.00005 -0.00005 1.87555 A18 1.87832 -0.00025 0.00000 -0.00039 -0.00039 1.87793 D1 -2.70177 -0.00480 0.00000 0.00000 -0.00000 -2.70178 D2 1.39988 -0.00207 0.00000 0.02685 0.02687 1.42675 D3 -0.62028 -0.00196 0.00000 0.02715 0.02714 -0.59313 D4 -0.67448 -0.00151 0.00000 0.03316 0.03321 -0.64127 D5 -2.85601 0.00123 0.00000 0.06001 0.06008 -2.79593 D6 1.40702 0.00134 0.00000 0.06031 0.06036 1.46738 D7 1.41227 -0.00150 0.00000 0.03263 0.03258 1.44485 D8 -0.76926 0.00124 0.00000 0.05949 0.05945 -0.70981 D9 -2.78942 0.00135 0.00000 0.05978 0.05973 -2.72969 D10 1.04820 0.00043 0.00000 0.01424 0.01424 1.06244 D11 -3.13858 0.00026 0.00000 0.01459 0.01459 -3.12399 D12 -1.03933 0.00043 0.00000 0.01417 0.01418 -1.02516 D13 -3.06787 -0.00010 0.00000 -0.00048 -0.00041 -3.06829 D14 -0.97147 -0.00027 0.00000 -0.00014 -0.00006 -0.97153 D15 1.12778 -0.00010 0.00000 -0.00055 -0.00048 1.12730 D16 -1.05324 -0.00012 0.00000 -0.00142 -0.00149 -1.05473 D17 1.04317 -0.00029 0.00000 -0.00107 -0.00115 1.04202 D18 -3.14077 -0.00012 0.00000 -0.00149 -0.00156 3.14086 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.063239 0.001800 NO RMS Displacement 0.018072 0.001200 NO Predicted change in Energy=-1.754249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.756182 -0.323449 1.738869 2 6 0 0.001468 0.020215 1.025747 3 6 0 1.397291 -0.523516 1.370194 4 6 0 2.534564 0.355999 0.839601 5 1 0 2.483527 1.362397 1.272354 6 1 0 3.516558 -0.065251 1.084623 7 1 0 2.482525 0.463629 -0.251415 8 1 0 1.503112 -1.547277 0.988260 9 1 0 -0.005860 1.117028 1.074870 10 1 0 -0.312181 -0.262060 0.014386 11 1 0 1.497499 -0.597875 2.461611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095756 0.000000 3 C 2.193945 1.537078 0.000000 4 C 3.478411 2.562026 1.532470 0.000000 5 H 3.681770 2.832470 2.178565 1.096684 0.000000 6 H 4.330244 3.516622 2.186973 1.096267 1.772167 7 H 3.882002 2.825492 2.186733 1.097546 1.769083 8 H 2.676860 2.171030 1.097797 2.169897 3.083524 9 H 1.754666 1.097938 2.178861 2.662381 2.509234 10 H 1.781782 1.095859 2.197469 3.027694 3.469485 11 H 2.382591 2.163757 1.098527 2.148557 2.495846 6 7 8 9 10 6 H 0.000000 7 H 1.770293 0.000000 8 H 2.501929 2.557300 0.000000 9 H 3.715550 2.894481 3.063172 0.000000 10 H 3.980375 2.899595 2.428065 1.766449 0.000000 11 H 2.501277 3.075317 1.752757 2.669088 3.062127 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4313265 8.3175543 7.3783595 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1674948459 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000025 0.005388 0.005633 Rot= 1.000000 0.000296 -0.000105 0.000344 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142482789 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000630993 -0.003047118 -0.002121453 2 6 0.000877191 0.003553720 0.001745355 3 6 -0.000158479 0.000955941 0.002670286 4 6 0.000026311 -0.001489492 -0.002425729 5 1 -0.000016750 0.000049588 0.000045077 6 1 -0.000005803 0.000033384 0.000031788 7 1 -0.000001057 0.000004329 0.000019949 8 1 0.000137666 -0.000004386 0.000016563 9 1 -0.000053718 0.000022231 -0.000031743 10 1 -0.000059017 -0.000057423 0.000104892 11 1 -0.000115349 -0.000020774 -0.000054984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553720 RMS 0.001191722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730345 RMS 0.000657732 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 58 out of 101 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= -1.78D-04 DEPred=-1.75D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.3673D+00 4.2986D-01 Trust test= 1.01D+00 RLast= 1.43D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.01329 0.04140 0.04289 0.05320 Eigenvalues --- 0.05382 0.05490 0.07722 0.10453 0.12437 Eigenvalues --- 0.13148 0.14236 0.15642 0.16014 0.16834 Eigenvalues --- 0.23188 0.29119 0.31147 0.33514 0.33672 Eigenvalues --- 0.33888 0.34085 0.34147 0.34460 0.34938 Eigenvalues --- 0.352541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10031790D-06 EMin= 2.93252436D-03 Quartic linear search produced a step of 0.03944. Iteration 1 RMS(Cart)= 0.00113200 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 0.00001 -0.00002 0.00013 0.00012 2.07079 R2 2.90466 0.00011 0.00008 0.00030 0.00038 2.90503 R3 2.07480 0.00002 0.00000 -0.00006 -0.00006 2.07474 R4 2.07087 -0.00007 -0.00001 -0.00015 -0.00016 2.07071 R5 2.89595 0.00000 0.00000 0.00000 0.00001 2.89596 R6 2.07454 0.00001 -0.00001 0.00003 0.00002 2.07455 R7 2.07591 -0.00006 0.00000 -0.00020 -0.00020 2.07572 R8 2.07243 0.00006 -0.00001 0.00022 0.00021 2.07264 R9 2.07164 -0.00001 0.00000 -0.00002 -0.00002 2.07163 R10 2.07406 -0.00002 0.00000 -0.00009 -0.00009 2.07397 A1 1.95100 -0.00011 0.00005 -0.00078 -0.00074 1.95026 A2 1.85415 0.00102 0.00081 -0.00012 0.00068 1.85484 A3 1.89857 -0.00098 -0.00077 -0.00065 -0.00142 1.89715 A4 1.92774 0.00065 0.00043 0.00060 0.00102 1.92877 A5 1.95585 -0.00049 -0.00042 0.00047 0.00005 1.95590 A6 1.87203 -0.00002 -0.00004 0.00049 0.00046 1.87249 A7 1.97502 -0.00009 0.00005 -0.00051 -0.00046 1.97456 A8 1.91714 0.00020 0.00003 0.00127 0.00129 1.91843 A9 1.90649 -0.00011 0.00003 -0.00096 -0.00094 1.90555 A10 1.92114 -0.00104 -0.00086 0.00023 -0.00063 1.92051 A11 1.89141 0.00109 0.00080 0.00001 0.00081 1.89222 A12 1.84808 -0.00003 -0.00004 -0.00003 -0.00006 1.84801 A13 1.93426 -0.00005 -0.00001 -0.00028 -0.00029 1.93397 A14 1.94641 0.00002 -0.00001 0.00016 0.00015 1.94655 A15 1.94472 0.00001 0.00001 0.00004 0.00006 1.94477 A16 1.88191 -0.00001 0.00002 -0.00028 -0.00026 1.88164 A17 1.87555 0.00001 -0.00000 0.00003 0.00003 1.87558 A18 1.87793 0.00001 -0.00002 0.00033 0.00032 1.87825 D1 -2.70178 -0.00273 -0.00000 0.00000 0.00000 -2.70177 D2 1.42675 -0.00147 0.00106 -0.00088 0.00018 1.42692 D3 -0.59313 -0.00148 0.00107 -0.00101 0.00006 -0.59307 D4 -0.64127 -0.00111 0.00131 -0.00026 0.00105 -0.64021 D5 -2.79593 0.00016 0.00237 -0.00114 0.00123 -2.79470 D6 1.46738 0.00015 0.00238 -0.00127 0.00111 1.46849 D7 1.44485 -0.00101 0.00129 0.00108 0.00236 1.44721 D8 -0.70981 0.00025 0.00234 0.00019 0.00254 -0.70728 D9 -2.72969 0.00024 0.00236 0.00007 0.00242 -2.72727 D10 1.06244 0.00039 0.00056 -0.00296 -0.00240 1.06004 D11 -3.12399 0.00036 0.00058 -0.00340 -0.00283 -3.12682 D12 -1.02516 0.00039 0.00056 -0.00284 -0.00228 -1.02744 D13 -3.06829 -0.00020 -0.00002 -0.00151 -0.00152 -3.06981 D14 -0.97153 -0.00022 -0.00000 -0.00195 -0.00195 -0.97348 D15 1.12730 -0.00019 -0.00002 -0.00139 -0.00140 1.12590 D16 -1.05473 -0.00018 -0.00006 -0.00142 -0.00148 -1.05621 D17 1.04202 -0.00021 -0.00005 -0.00186 -0.00191 1.04011 D18 3.14086 -0.00018 -0.00006 -0.00130 -0.00136 3.13949 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-7.899555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.755546 -0.323232 1.739371 2 6 0 0.001668 0.021026 1.025979 3 6 0 1.397396 -0.523926 1.369769 4 6 0 2.534647 0.355809 0.839484 5 1 0 2.482308 1.362586 1.271478 6 1 0 3.516726 -0.064261 1.086146 7 1 0 2.483591 0.462544 -0.251619 8 1 0 1.503919 -1.547415 0.987277 9 1 0 -0.005795 1.117824 1.074730 10 1 0 -0.313332 -0.262122 0.015374 11 1 0 1.496741 -0.598993 2.461111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095817 0.000000 3 C 2.193637 1.537278 0.000000 4 C 3.477968 2.561805 1.532474 0.000000 5 H 3.680300 2.830836 2.178446 1.096795 0.000000 6 H 4.329674 3.516607 2.187074 1.096257 1.772078 7 H 3.882459 2.826152 2.186742 1.097500 1.769153 8 H 2.677583 2.172157 1.097805 2.169448 3.083201 9 H 1.755140 1.097906 2.179756 2.662677 2.507843 10 H 1.780857 1.095774 2.197617 3.028528 3.468873 11 H 2.381124 2.163163 1.098422 2.149085 2.496870 6 7 8 9 10 6 H 0.000000 7 H 1.770454 0.000000 8 H 2.502182 2.556278 0.000000 9 H 3.715590 2.895795 3.064373 0.000000 10 H 3.981840 2.901587 2.428781 1.766654 0.000000 11 H 2.501360 3.075652 1.752638 2.669668 3.061287 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4221541 8.3184676 7.3782995 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1658375296 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000009 0.000747 0.000089 Rot= 1.000000 -0.000069 -0.000039 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142483592 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000616621 -0.002930846 -0.002080252 2 6 0.000784856 0.003165146 0.001739939 3 6 -0.000189615 0.001132725 0.002594730 4 6 0.000038114 -0.001375996 -0.002249468 5 1 0.000000970 0.000001115 0.000004311 6 1 0.000001277 0.000008888 -0.000000862 7 1 -0.000000771 -0.000003955 0.000003741 8 1 -0.000007716 0.000006036 -0.000000077 9 1 0.000002209 -0.000006229 -0.000004522 10 1 -0.000017564 0.000004666 -0.000005009 11 1 0.000004860 -0.000001550 -0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165146 RMS 0.001127700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641368 RMS 0.000634054 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 58 out of 101 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= -8.02D-07 DEPred=-7.90D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.07D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00289 0.01314 0.04138 0.04305 0.05273 Eigenvalues --- 0.05378 0.05483 0.07717 0.10535 0.12435 Eigenvalues --- 0.13167 0.14361 0.15340 0.16117 0.17049 Eigenvalues --- 0.23283 0.29137 0.30946 0.33515 0.33712 Eigenvalues --- 0.33885 0.34119 0.34147 0.34445 0.34956 Eigenvalues --- 0.352691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.26022421D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08139 -0.08139 Iteration 1 RMS(Cart)= 0.00015385 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07079 -0.00001 0.00001 -0.00003 -0.00002 2.07077 R2 2.90503 0.00002 0.00003 0.00004 0.00007 2.90510 R3 2.07474 -0.00001 -0.00000 -0.00002 -0.00002 2.07472 R4 2.07071 0.00001 -0.00001 0.00004 0.00002 2.07074 R5 2.89596 0.00002 0.00000 0.00006 0.00006 2.89601 R6 2.07455 -0.00001 0.00000 -0.00002 -0.00001 2.07454 R7 2.07572 -0.00000 -0.00002 0.00001 -0.00001 2.07571 R8 2.07264 0.00000 0.00002 -0.00001 0.00001 2.07265 R9 2.07163 -0.00000 -0.00000 -0.00001 -0.00001 2.07162 R10 2.07397 -0.00000 -0.00001 -0.00001 -0.00001 2.07396 A1 1.95026 -0.00004 -0.00006 -0.00012 -0.00019 1.95007 A2 1.85484 0.00100 0.00006 0.00003 0.00009 1.85492 A3 1.89715 -0.00093 -0.00012 0.00005 -0.00006 1.89709 A4 1.92877 0.00052 0.00008 -0.00008 0.00001 1.92878 A5 1.95590 -0.00049 0.00000 0.00017 0.00018 1.95607 A6 1.87249 -0.00000 0.00004 -0.00006 -0.00002 1.87247 A7 1.97456 0.00002 -0.00004 0.00013 0.00009 1.97465 A8 1.91843 0.00003 0.00011 -0.00019 -0.00009 1.91834 A9 1.90555 -0.00002 -0.00008 0.00008 0.00001 1.90556 A10 1.92051 -0.00096 -0.00005 0.00005 -0.00000 1.92051 A11 1.89222 0.00096 0.00007 -0.00007 -0.00001 1.89221 A12 1.84801 -0.00001 -0.00001 0.00000 -0.00000 1.84801 A13 1.93397 -0.00000 -0.00002 -0.00001 -0.00003 1.93394 A14 1.94655 0.00001 0.00001 0.00004 0.00005 1.94661 A15 1.94477 -0.00001 0.00000 -0.00002 -0.00002 1.94475 A16 1.88164 -0.00001 -0.00002 -0.00002 -0.00004 1.88160 A17 1.87558 0.00000 0.00000 0.00002 0.00003 1.87560 A18 1.87825 -0.00000 0.00003 -0.00002 0.00001 1.87826 D1 -2.70177 -0.00264 0.00000 0.00000 0.00000 -2.70177 D2 1.42692 -0.00143 0.00001 -0.00001 0.00001 1.42693 D3 -0.59307 -0.00143 0.00001 0.00005 0.00005 -0.59301 D4 -0.64021 -0.00107 0.00009 -0.00009 -0.00000 -0.64022 D5 -2.79470 0.00014 0.00010 -0.00010 0.00000 -2.79470 D6 1.46849 0.00014 0.00009 -0.00004 0.00005 1.46855 D7 1.44721 -0.00105 0.00019 -0.00010 0.00009 1.44730 D8 -0.70728 0.00017 0.00021 -0.00011 0.00010 -0.70718 D9 -2.72727 0.00017 0.00020 -0.00005 0.00014 -2.72712 D10 1.06004 0.00044 -0.00020 -0.00001 -0.00020 1.05983 D11 -3.12682 0.00044 -0.00023 -0.00001 -0.00024 -3.12706 D12 -1.02744 0.00044 -0.00019 -0.00002 -0.00020 -1.02765 D13 -3.06981 -0.00023 -0.00012 -0.00013 -0.00025 -3.07006 D14 -0.97348 -0.00023 -0.00016 -0.00013 -0.00029 -0.97377 D15 1.12590 -0.00023 -0.00011 -0.00014 -0.00025 1.12564 D16 -1.05621 -0.00021 -0.00012 -0.00014 -0.00027 -1.05648 D17 1.04011 -0.00022 -0.00016 -0.00014 -0.00030 1.03981 D18 3.13949 -0.00021 -0.00011 -0.00015 -0.00027 3.13923 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.572604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5373 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7416 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.2743 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.6988 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 110.5103 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.0646 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.2858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1341 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.918 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.1799 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0372 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.4161 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.8833 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8083 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5294 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4274 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8101 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4626 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -154.8002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,8) 81.7567 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) -33.9802 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) -36.6815 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -160.1246 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 84.1384 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 82.9191 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) -40.5239 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -156.2609 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7357 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.1537 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.8682 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.887 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.7764 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.5092 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.5164 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5942 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.8797 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648687 RMS(Int)= 0.00731076 Iteration 2 RMS(Cart)= 0.00005812 RMS(Int)= 0.00731057 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00731057 Iteration 1 RMS(Cart)= 0.00404066 RMS(Int)= 0.00455170 Iteration 2 RMS(Cart)= 0.00251662 RMS(Int)= 0.00505819 Iteration 3 RMS(Cart)= 0.00156715 RMS(Int)= 0.00579083 Iteration 4 RMS(Cart)= 0.00097578 RMS(Int)= 0.00635520 Iteration 5 RMS(Cart)= 0.00060753 RMS(Int)= 0.00673759 Iteration 6 RMS(Cart)= 0.00037824 RMS(Int)= 0.00698558 Iteration 7 RMS(Cart)= 0.00023548 RMS(Int)= 0.00714339 Iteration 8 RMS(Cart)= 0.00014660 RMS(Int)= 0.00724286 Iteration 9 RMS(Cart)= 0.00009126 RMS(Int)= 0.00730525 Iteration 10 RMS(Cart)= 0.00005682 RMS(Int)= 0.00734426 Iteration 11 RMS(Cart)= 0.00003537 RMS(Int)= 0.00736861 Iteration 12 RMS(Cart)= 0.00002202 RMS(Int)= 0.00738379 Iteration 13 RMS(Cart)= 0.00001371 RMS(Int)= 0.00739325 Iteration 14 RMS(Cart)= 0.00000853 RMS(Int)= 0.00739915 Iteration 15 RMS(Cart)= 0.00000531 RMS(Int)= 0.00740282 Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.00740510 Iteration 17 RMS(Cart)= 0.00000206 RMS(Int)= 0.00740653 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00740741 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00740797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745714 -0.294225 1.759815 2 6 0 0.000949 0.011734 1.018270 3 6 0 1.397755 -0.533512 1.357355 4 6 0 2.533080 0.358520 0.843619 5 1 0 2.469546 1.361596 1.282696 6 1 0 3.516077 -0.056147 1.095695 7 1 0 2.490696 0.473107 -0.247058 8 1 0 1.497444 -1.561303 0.984684 9 1 0 0.009268 1.108742 1.061859 10 1 0 -0.332507 -0.271389 0.013566 11 1 0 1.505728 -0.597282 2.448600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095904 0.000000 3 C 2.194013 1.537316 0.000000 4 C 3.466408 2.561729 1.532517 0.000000 5 H 3.647915 2.825955 2.178472 1.096807 0.000000 6 H 4.319791 3.516636 2.187151 1.096255 1.772058 7 H 3.884673 2.830682 2.186765 1.097498 1.769183 8 H 2.690366 2.171421 1.097805 2.185901 3.094694 9 H 1.739384 1.097905 2.170763 2.641986 2.483077 10 H 1.794616 1.095802 2.206419 3.049158 3.482647 11 H 2.373870 2.163586 1.098426 2.131895 2.474971 6 7 8 9 10 6 H 0.000000 7 H 1.770452 0.000000 8 H 2.520456 2.577316 0.000000 9 H 3.695378 2.876592 3.057738 0.000000 10 H 4.003615 2.931326 2.440424 1.766490 0.000000 11 H 2.482877 3.063081 1.752842 2.659504 3.068339 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3945966 8.3207210 7.3834575 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1741130882 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.13D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002187 -0.004033 -0.009288 Rot= 0.999998 -0.001492 0.000737 -0.000848 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141847375 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001274997 -0.005200367 -0.003501610 2 6 0.001448363 0.006854337 0.004252108 3 6 -0.000380368 0.002015372 0.004827984 4 6 0.000261846 -0.002775535 -0.004677146 5 1 -0.000308494 -0.000276010 0.000137200 6 1 0.000022168 -0.000026638 -0.000032553 7 1 0.000319515 0.000257410 -0.000138530 8 1 0.001599287 0.000704985 -0.000756454 9 1 0.000148837 0.000606270 -0.001391173 10 1 -0.000281608 -0.000949902 0.000963098 11 1 -0.001554548 -0.001209922 0.000317075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854337 RMS 0.002319069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005002411 RMS 0.001317131 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.01313 0.04120 0.04329 0.05288 Eigenvalues --- 0.05378 0.05485 0.07717 0.10513 0.12438 Eigenvalues --- 0.13171 0.14354 0.15328 0.16118 0.17043 Eigenvalues --- 0.23290 0.29137 0.30918 0.33515 0.33715 Eigenvalues --- 0.33885 0.34120 0.34147 0.34445 0.34961 Eigenvalues --- 0.352661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.57811648D-04 EMin= 2.89446703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01790210 RMS(Int)= 0.00030827 Iteration 2 RMS(Cart)= 0.00028229 RMS(Int)= 0.00006528 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006528 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 -0.00005 0.00000 -0.00051 -0.00051 2.07044 R2 2.90511 0.00036 0.00000 0.00300 0.00300 2.90811 R3 2.07474 0.00055 0.00000 -0.00020 -0.00020 2.07454 R4 2.07076 -0.00055 0.00000 -0.00014 -0.00014 2.07062 R5 2.89604 0.00016 0.00000 0.00066 0.00066 2.89670 R6 2.07455 -0.00026 0.00000 -0.00039 -0.00039 2.07416 R7 2.07573 0.00023 0.00000 -0.00020 -0.00020 2.07553 R8 2.07267 -0.00018 0.00000 -0.00004 -0.00004 2.07263 R9 2.07162 0.00002 0.00000 -0.00004 -0.00004 2.07158 R10 2.07397 0.00015 0.00000 -0.00009 -0.00009 2.07388 A1 1.95065 0.00010 0.00000 -0.00067 -0.00084 1.94980 A2 1.83098 0.00202 0.00000 0.02177 0.02162 1.85260 A3 1.91871 -0.00188 0.00000 -0.02101 -0.02118 1.89753 A4 1.91638 0.00141 0.00000 0.01197 0.01192 1.92830 A5 1.96827 -0.00131 0.00000 -0.00860 -0.00868 1.95959 A6 1.87221 -0.00008 0.00000 -0.00100 -0.00096 1.87125 A7 1.97439 0.00030 0.00000 0.00186 0.00175 1.97614 A8 1.91738 0.00115 0.00000 0.00123 0.00113 1.91851 A9 1.90607 -0.00119 0.00000 0.00013 -0.00001 1.90607 A10 1.94322 -0.00299 0.00000 -0.02214 -0.02211 1.92111 A11 1.86921 0.00283 0.00000 0.02076 0.02077 1.88998 A12 1.84832 -0.00007 0.00000 -0.00116 -0.00103 1.84729 A13 1.93394 -0.00070 0.00000 -0.00068 -0.00068 1.93326 A14 1.94661 0.00000 0.00000 0.00041 0.00041 1.94702 A15 1.94475 0.00071 0.00000 0.00020 0.00020 1.94495 A16 1.88160 0.00024 0.00000 -0.00019 -0.00019 1.88141 A17 1.87561 -0.00000 0.00000 0.00025 0.00025 1.87586 A18 1.87825 -0.00025 0.00000 0.00001 0.00001 1.87826 D1 -2.63894 -0.00500 0.00000 0.00000 0.00000 -2.63894 D2 1.46095 -0.00218 0.00000 0.02681 0.02683 1.48778 D3 -0.55911 -0.00206 0.00000 0.02744 0.02744 -0.53168 D4 -0.61462 -0.00158 0.00000 0.03380 0.03384 -0.58078 D5 -2.79791 0.00125 0.00000 0.06061 0.06067 -2.73724 D6 1.46521 0.00137 0.00000 0.06124 0.06128 1.52649 D7 1.47210 -0.00157 0.00000 0.03515 0.03509 1.50720 D8 -0.71119 0.00126 0.00000 0.06196 0.06192 -0.64927 D9 -2.73125 0.00138 0.00000 0.06259 0.06252 -2.66873 D10 1.04940 0.00047 0.00000 0.00995 0.00996 1.05936 D11 -3.13750 0.00030 0.00000 0.00953 0.00954 -3.12796 D12 -1.03809 0.00047 0.00000 0.00996 0.00996 -1.02813 D13 -3.06453 -0.00012 0.00000 -0.00434 -0.00427 -3.06880 D14 -0.96824 -0.00029 0.00000 -0.00476 -0.00469 -0.97293 D15 1.13117 -0.00012 0.00000 -0.00433 -0.00426 1.12691 D16 -1.05157 -0.00014 0.00000 -0.00535 -0.00543 -1.05699 D17 1.04472 -0.00031 0.00000 -0.00578 -0.00585 1.03887 D18 -3.13905 -0.00014 0.00000 -0.00535 -0.00543 3.13871 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.063303 0.001800 NO RMS Displacement 0.017893 0.001200 NO Predicted change in Energy=-1.827920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745502 -0.285272 1.766266 2 6 0 0.000006 0.019020 1.023277 3 6 0 1.397836 -0.528269 1.362062 4 6 0 2.535943 0.359984 0.846895 5 1 0 2.480657 1.360531 1.292754 6 1 0 3.517973 -0.061736 1.090823 7 1 0 2.488054 0.481568 -0.242749 8 1 0 1.506561 -1.546613 0.967255 9 1 0 0.005654 1.116795 1.028361 10 1 0 -0.341465 -0.298918 0.031850 11 1 0 1.496605 -0.617251 2.452309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095632 0.000000 3 C 2.194613 1.538906 0.000000 4 C 3.468354 2.564828 1.532866 0.000000 5 H 3.652530 2.833001 2.178272 1.096786 0.000000 6 H 4.322430 3.519542 2.187739 1.096235 1.771904 7 H 3.883306 2.829691 2.187182 1.097452 1.769293 8 H 2.702070 2.173489 1.097597 2.170076 3.083228 9 H 1.753434 1.097800 2.180771 2.647273 2.500990 10 H 1.780908 1.095725 2.201644 3.062340 3.508279 11 H 2.368102 2.164898 1.098321 2.147688 2.494904 6 7 8 9 10 6 H 0.000000 7 H 1.770403 0.000000 8 H 2.503179 2.557529 0.000000 9 H 3.705296 2.860339 3.057809 0.000000 10 H 4.009107 2.948006 2.418042 1.765720 0.000000 11 H 2.499633 3.074688 1.751913 2.693970 3.055889 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4337741 8.3013693 7.3657666 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1305266378 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000377 0.006530 0.005193 Rot= 1.000000 0.000211 -0.000101 0.000464 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142031650 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000832599 -0.003164273 -0.002041928 2 6 0.001053415 0.003572961 0.001748596 3 6 -0.000205097 0.001137513 0.002653190 4 6 -0.000158063 -0.001433035 -0.002376660 5 1 -0.000006932 0.000006496 -0.000026239 6 1 -0.000009807 -0.000062122 0.000014834 7 1 0.000005225 0.000026424 -0.000018590 8 1 0.000102185 -0.000032745 -0.000026956 9 1 -0.000015037 0.000065358 -0.000010108 10 1 0.000143454 -0.000095951 0.000085621 11 1 -0.000076743 -0.000020626 -0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572961 RMS 0.001205762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002842824 RMS 0.000686037 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.83D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.3673D+00 4.4030D-01 Trust test= 1.01D+00 RLast= 1.47D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01317 0.04132 0.04299 0.05267 Eigenvalues --- 0.05376 0.05482 0.07721 0.10504 0.12436 Eigenvalues --- 0.13166 0.14356 0.15343 0.16052 0.16959 Eigenvalues --- 0.23292 0.29136 0.31016 0.33514 0.33701 Eigenvalues --- 0.33859 0.34122 0.34152 0.34440 0.34957 Eigenvalues --- 0.352681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22235514D-06 EMin= 2.89515683D-03 Quartic linear search produced a step of 0.03358. Iteration 1 RMS(Cart)= 0.00111911 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07044 0.00006 -0.00002 0.00018 0.00016 2.07060 R2 2.90811 -0.00013 0.00010 -0.00040 -0.00030 2.90781 R3 2.07454 0.00007 -0.00001 0.00012 0.00011 2.07466 R4 2.07062 -0.00009 -0.00000 -0.00021 -0.00022 2.07040 R5 2.89670 -0.00016 0.00002 -0.00054 -0.00052 2.89618 R6 2.07416 0.00005 -0.00001 0.00012 0.00011 2.07426 R7 2.07553 -0.00001 -0.00001 -0.00003 -0.00004 2.07549 R8 2.07263 -0.00000 -0.00000 -0.00001 -0.00001 2.07262 R9 2.07158 0.00002 -0.00000 0.00007 0.00007 2.07166 R10 2.07388 0.00002 -0.00000 0.00007 0.00007 2.07395 A1 1.94980 0.00011 -0.00003 0.00109 0.00106 1.95086 A2 1.85260 0.00101 0.00073 -0.00032 0.00040 1.85299 A3 1.89753 -0.00094 -0.00071 0.00030 -0.00041 1.89712 A4 1.92830 0.00061 0.00040 0.00022 0.00062 1.92892 A5 1.95959 -0.00081 -0.00029 -0.00173 -0.00202 1.95756 A6 1.87125 0.00010 -0.00003 0.00049 0.00046 1.87170 A7 1.97614 -0.00014 0.00006 -0.00083 -0.00077 1.97537 A8 1.91851 0.00016 0.00004 0.00067 0.00071 1.91921 A9 1.90607 -0.00005 -0.00000 -0.00001 -0.00001 1.90605 A10 1.92111 -0.00104 -0.00074 0.00009 -0.00065 1.92046 A11 1.88998 0.00112 0.00070 0.00005 0.00074 1.89072 A12 1.84729 -0.00003 -0.00003 0.00007 0.00004 1.84733 A13 1.93326 0.00003 -0.00002 0.00035 0.00033 1.93359 A14 1.94702 -0.00009 0.00001 -0.00038 -0.00036 1.94666 A15 1.94495 0.00004 0.00001 0.00003 0.00003 1.94499 A16 1.88141 0.00004 -0.00001 0.00022 0.00022 1.88163 A17 1.87586 -0.00003 0.00001 -0.00021 -0.00020 1.87566 A18 1.87826 0.00002 0.00000 -0.00001 -0.00001 1.87825 D1 -2.63894 -0.00284 0.00000 0.00000 0.00000 -2.63894 D2 1.48778 -0.00151 0.00090 -0.00003 0.00087 1.48865 D3 -0.53168 -0.00154 0.00092 -0.00049 0.00043 -0.53125 D4 -0.58078 -0.00112 0.00114 0.00044 0.00157 -0.57920 D5 -2.73724 0.00021 0.00204 0.00040 0.00244 -2.73479 D6 1.52649 0.00019 0.00206 -0.00006 0.00200 1.52849 D7 1.50720 -0.00111 0.00118 0.00006 0.00124 1.50843 D8 -0.64927 0.00022 0.00208 0.00003 0.00211 -0.64716 D9 -2.66873 0.00020 0.00210 -0.00043 0.00167 -2.66706 D10 1.05936 0.00044 0.00033 0.00041 0.00074 1.06010 D11 -3.12796 0.00044 0.00032 0.00067 0.00099 -3.12697 D12 -1.02813 0.00043 0.00033 0.00042 0.00075 -1.02737 D13 -3.06880 -0.00023 -0.00014 0.00076 0.00062 -3.06818 D14 -0.97293 -0.00023 -0.00016 0.00103 0.00087 -0.97206 D15 1.12691 -0.00024 -0.00014 0.00077 0.00063 1.12753 D16 -1.05699 -0.00020 -0.00018 0.00092 0.00073 -1.05626 D17 1.03887 -0.00020 -0.00020 0.00118 0.00099 1.03986 D18 3.13871 -0.00021 -0.00018 0.00093 0.00074 3.13945 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003231 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-7.956983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746122 -0.284146 1.766061 2 6 0 0.000405 0.019417 1.023674 3 6 0 1.397866 -0.528423 1.362383 4 6 0 2.535346 0.360053 0.847027 5 1 0 2.480689 1.360383 1.293439 6 1 0 3.517433 -0.062274 1.089848 7 1 0 2.486612 0.482431 -0.242527 8 1 0 1.507247 -1.546501 0.966913 9 1 0 0.006206 1.117257 1.027195 10 1 0 -0.339755 -0.300337 0.032509 11 1 0 1.496394 -0.618021 2.452579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095715 0.000000 3 C 2.195293 1.538749 0.000000 4 C 3.468090 2.563818 1.532593 0.000000 5 H 3.652417 2.832449 2.178266 1.096782 0.000000 6 H 4.322544 3.518598 2.187266 1.096274 1.772072 7 H 3.882349 2.828227 2.186991 1.097488 1.769188 8 H 2.703673 2.173912 1.097654 2.169403 3.082885 9 H 1.753810 1.097861 2.181130 2.646198 2.500612 10 H 1.780618 1.095609 2.199981 3.060353 3.507540 11 H 2.368894 2.164735 1.098300 2.147986 2.495300 6 7 8 9 10 6 H 0.000000 7 H 1.770457 0.000000 8 H 2.501777 2.557042 0.000000 9 H 3.704582 2.857903 3.058163 0.000000 10 H 4.006562 2.945628 2.416082 1.765973 0.000000 11 H 2.500097 3.074918 1.751969 2.695101 3.054359 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4225222 8.3070493 7.3694874 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1402552312 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000174 0.000209 0.000450 Rot= 1.000000 -0.000006 -0.000028 0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142032444 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000737274 -0.003137487 -0.002020990 2 6 0.000947406 0.003406248 0.001621426 3 6 -0.000235220 0.001146437 0.002765741 4 6 0.000022656 -0.001394536 -0.002362889 5 1 -0.000000748 -0.000001080 -0.000005414 6 1 -0.000001806 -0.000007540 -0.000000607 7 1 -0.000001010 0.000002949 -0.000000850 8 1 -0.000000488 -0.000006861 -0.000002915 9 1 0.000006128 -0.000002612 0.000001332 10 1 -0.000002819 0.000002450 -0.000003835 11 1 0.000003175 -0.000007968 0.000009002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406248 RMS 0.001182560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762680 RMS 0.000663008 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.94D-07 DEPred=-7.96D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 6.07D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00288 0.01297 0.04150 0.04344 0.05263 Eigenvalues --- 0.05377 0.05482 0.07709 0.10504 0.12439 Eigenvalues --- 0.13182 0.14562 0.15232 0.16066 0.17158 Eigenvalues --- 0.23239 0.29149 0.30621 0.33517 0.33751 Eigenvalues --- 0.33880 0.34107 0.34154 0.34414 0.35026 Eigenvalues --- 0.352541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41859597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04333 -0.04333 Iteration 1 RMS(Cart)= 0.00009724 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 0.00000 0.00001 -0.00000 0.00000 2.07061 R2 2.90781 -0.00001 -0.00001 -0.00002 -0.00003 2.90778 R3 2.07466 -0.00000 0.00000 -0.00001 -0.00000 2.07465 R4 2.07040 0.00000 -0.00001 0.00002 0.00001 2.07041 R5 2.89618 -0.00000 -0.00002 0.00002 -0.00000 2.89618 R6 2.07426 0.00001 0.00000 0.00002 0.00003 2.07429 R7 2.07549 0.00001 -0.00000 0.00003 0.00003 2.07551 R8 2.07262 -0.00000 -0.00000 -0.00001 -0.00001 2.07261 R9 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R10 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 A1 1.95086 -0.00002 0.00005 -0.00006 -0.00002 1.95084 A2 1.85299 0.00104 0.00002 -0.00001 0.00000 1.85300 A3 1.89712 -0.00097 -0.00002 0.00006 0.00004 1.89716 A4 1.92892 0.00053 0.00003 -0.00009 -0.00006 1.92886 A5 1.95756 -0.00053 -0.00009 0.00013 0.00004 1.95760 A6 1.87170 0.00001 0.00002 -0.00002 -0.00000 1.87170 A7 1.97537 -0.00000 -0.00003 0.00003 -0.00000 1.97537 A8 1.91921 0.00004 0.00003 -0.00007 -0.00004 1.91918 A9 1.90605 -0.00002 -0.00000 0.00007 0.00007 1.90613 A10 1.92046 -0.00100 -0.00003 -0.00002 -0.00004 1.92042 A11 1.89072 0.00101 0.00003 0.00002 0.00005 1.89077 A12 1.84733 -0.00001 0.00000 -0.00004 -0.00004 1.84729 A13 1.93359 0.00000 0.00001 0.00003 0.00004 1.93363 A14 1.94666 -0.00001 -0.00002 -0.00003 -0.00005 1.94661 A15 1.94499 0.00000 0.00000 -0.00002 -0.00002 1.94497 A16 1.88163 0.00000 0.00001 0.00004 0.00005 1.88168 A17 1.87566 -0.00000 -0.00001 -0.00002 -0.00003 1.87563 A18 1.87825 0.00000 -0.00000 0.00000 0.00000 1.87825 D1 -2.63894 -0.00276 0.00000 0.00000 -0.00000 -2.63894 D2 1.48865 -0.00149 0.00004 0.00005 0.00009 1.48874 D3 -0.53125 -0.00149 0.00002 0.00009 0.00011 -0.53113 D4 -0.57920 -0.00112 0.00007 -0.00012 -0.00005 -0.57925 D5 -2.73479 0.00015 0.00011 -0.00007 0.00004 -2.73475 D6 1.52849 0.00015 0.00009 -0.00002 0.00007 1.52856 D7 1.50843 -0.00110 0.00005 -0.00012 -0.00007 1.50837 D8 -0.64716 0.00017 0.00009 -0.00007 0.00002 -0.64714 D9 -2.66706 0.00018 0.00007 -0.00003 0.00005 -2.66701 D10 1.06010 0.00046 0.00003 0.00020 0.00023 1.06033 D11 -3.12697 0.00047 0.00004 0.00025 0.00029 -3.12668 D12 -1.02737 0.00046 0.00003 0.00021 0.00024 -1.02713 D13 -3.06818 -0.00024 0.00003 0.00012 0.00014 -3.06803 D14 -0.97206 -0.00024 0.00004 0.00017 0.00021 -0.97185 D15 1.12753 -0.00024 0.00003 0.00013 0.00016 1.12770 D16 -1.05626 -0.00022 0.00003 0.00007 0.00010 -1.05616 D17 1.03986 -0.00022 0.00004 0.00012 0.00016 1.04002 D18 3.13945 -0.00022 0.00003 0.00009 0.00012 3.13957 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.270393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7761 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1687 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.6968 -DE/DX = -0.001 ! ! A4 A(3,2,9) 110.519 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.1602 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.2407 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1805 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9629 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2089 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0343 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.3303 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.8443 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7865 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5353 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4395 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8093 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4674 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -151.2001 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) 85.2935 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -30.4382 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -33.1858 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -156.6922 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 87.5761 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) 86.4269 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -37.0795 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -152.8112 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7392 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.162 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.8641 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.7937 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.6949 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.6029 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.5194 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5794 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.8773 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648311 RMS(Int)= 0.00730964 Iteration 2 RMS(Cart)= 0.00005785 RMS(Int)= 0.00730946 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730946 Iteration 1 RMS(Cart)= 0.00403760 RMS(Int)= 0.00455000 Iteration 2 RMS(Cart)= 0.00251417 RMS(Int)= 0.00505637 Iteration 3 RMS(Cart)= 0.00156525 RMS(Int)= 0.00578862 Iteration 4 RMS(Cart)= 0.00097437 RMS(Int)= 0.00635253 Iteration 5 RMS(Cart)= 0.00060651 RMS(Int)= 0.00673451 Iteration 6 RMS(Cart)= 0.00037751 RMS(Int)= 0.00698216 Iteration 7 RMS(Cart)= 0.00023496 RMS(Int)= 0.00713971 Iteration 8 RMS(Cart)= 0.00014624 RMS(Int)= 0.00723900 Iteration 9 RMS(Cart)= 0.00009102 RMS(Int)= 0.00730125 Iteration 10 RMS(Cart)= 0.00005665 RMS(Int)= 0.00734017 Iteration 11 RMS(Cart)= 0.00003526 RMS(Int)= 0.00736445 Iteration 12 RMS(Cart)= 0.00002194 RMS(Int)= 0.00737959 Iteration 13 RMS(Cart)= 0.00001366 RMS(Int)= 0.00738903 Iteration 14 RMS(Cart)= 0.00000850 RMS(Int)= 0.00739490 Iteration 15 RMS(Cart)= 0.00000529 RMS(Int)= 0.00739856 Iteration 16 RMS(Cart)= 0.00000329 RMS(Int)= 0.00740084 Iteration 17 RMS(Cart)= 0.00000205 RMS(Int)= 0.00740225 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00740313 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00740368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735215 -0.254383 1.785012 2 6 0 -0.000330 0.009922 1.016314 3 6 0 1.398282 -0.537949 1.350110 4 6 0 2.533482 0.362760 0.851191 5 1 0 2.467837 1.359164 1.304852 6 1 0 3.516564 -0.054389 1.098907 7 1 0 2.492888 0.493293 -0.237758 8 1 0 1.500964 -1.560466 0.964360 9 1 0 0.020884 1.107586 1.014319 10 1 0 -0.358667 -0.309446 0.031429 11 1 0 1.505634 -0.616253 2.440365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095815 0.000000 3 C 2.195759 1.538733 0.000000 4 C 3.455035 2.563584 1.532605 0.000000 5 H 3.618512 2.827641 2.178310 1.096784 0.000000 6 H 4.311422 3.518451 2.187247 1.096279 1.772109 7 H 3.882173 2.832398 2.186995 1.097495 1.769181 8 H 2.716582 2.173177 1.097674 2.185795 3.094352 9 H 1.737992 1.097871 2.172042 2.625742 2.476949 10 H 1.794401 1.095628 2.208621 3.080324 3.520652 11 H 2.362592 2.165166 1.098322 2.130824 2.473357 6 7 8 9 10 6 H 0.000000 7 H 1.770464 0.000000 8 H 2.519725 2.578163 0.000000 9 H 3.684714 2.838284 3.051497 0.000000 10 H 4.027652 2.974595 2.427682 1.765818 0.000000 11 H 2.481741 3.062369 1.752185 2.685090 3.061490 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3907598 8.3105244 7.3757373 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1509339593 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001973 -0.004241 -0.008957 Rot= 0.999998 -0.001483 0.000708 -0.000872 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141377112 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001445025 -0.005455869 -0.003324202 2 6 0.001683223 0.007209955 0.003956888 3 6 -0.000448665 0.001941290 0.005080497 4 6 0.000280737 -0.002761080 -0.004808524 5 1 -0.000304716 -0.000275363 0.000131214 6 1 0.000021573 -0.000024714 -0.000027101 7 1 0.000314805 0.000257830 -0.000132167 8 1 0.001592571 0.000721296 -0.000750453 9 1 0.000125625 0.000544490 -0.001438248 10 1 -0.000275340 -0.000916730 0.001009624 11 1 -0.001544789 -0.001241106 0.000302472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007209955 RMS 0.002376076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005113198 RMS 0.001341233 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.01296 0.04132 0.04367 0.05279 Eigenvalues --- 0.05377 0.05484 0.07709 0.10485 0.12442 Eigenvalues --- 0.13185 0.14560 0.15213 0.16067 0.17145 Eigenvalues --- 0.23246 0.29149 0.30598 0.33517 0.33754 Eigenvalues --- 0.33880 0.34108 0.34154 0.34414 0.35030 Eigenvalues --- 0.352521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.71153793D-04 EMin= 2.88224988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01865521 RMS(Int)= 0.00033004 Iteration 2 RMS(Cart)= 0.00030218 RMS(Int)= 0.00007064 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007064 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07079 -0.00005 0.00000 -0.00030 -0.00030 2.07049 R2 2.90778 0.00037 0.00000 0.00234 0.00234 2.91012 R3 2.07468 0.00055 0.00000 -0.00009 -0.00009 2.07458 R4 2.07044 -0.00055 0.00000 -0.00030 -0.00030 2.07014 R5 2.89620 0.00016 0.00000 0.00012 0.00012 2.89632 R6 2.07430 -0.00026 0.00000 -0.00007 -0.00007 2.07423 R7 2.07553 0.00024 0.00000 0.00002 0.00002 2.07555 R8 2.07262 -0.00018 0.00000 -0.00016 -0.00016 2.07247 R9 2.07167 0.00002 0.00000 0.00009 0.00009 2.07176 R10 2.07397 0.00015 0.00000 0.00003 0.00003 2.07399 A1 1.95143 0.00011 0.00000 0.00075 0.00057 1.95200 A2 1.82904 0.00207 0.00000 0.02178 0.02160 1.85064 A3 1.91871 -0.00192 0.00000 -0.02095 -0.02112 1.89759 A4 1.91646 0.00145 0.00000 0.01212 0.01206 1.92851 A5 1.96979 -0.00134 0.00000 -0.01030 -0.01037 1.95942 A6 1.87143 -0.00009 0.00000 -0.00080 -0.00075 1.87068 A7 1.97510 0.00031 0.00000 0.00104 0.00092 1.97602 A8 1.91821 0.00114 0.00000 0.00173 0.00161 1.91982 A9 1.90664 -0.00118 0.00000 0.00083 0.00069 1.90732 A10 1.94311 -0.00302 0.00000 -0.02296 -0.02293 1.92018 A11 1.86779 0.00286 0.00000 0.02166 0.02167 1.88946 A12 1.84761 -0.00008 0.00000 -0.00153 -0.00139 1.84621 A13 1.93363 -0.00069 0.00000 0.00004 0.00004 1.93368 A14 1.94661 -0.00000 0.00000 -0.00044 -0.00044 1.94617 A15 1.94497 0.00070 0.00000 0.00010 0.00010 1.94507 A16 1.88168 0.00024 0.00000 0.00048 0.00048 1.88216 A17 1.87564 -0.00000 0.00000 -0.00019 -0.00019 1.87545 A18 1.87824 -0.00024 0.00000 0.00003 0.00003 1.87827 D1 -2.57611 -0.00511 0.00000 0.00000 -0.00000 -2.57611 D2 1.52277 -0.00224 0.00000 0.02814 0.02816 1.55093 D3 -0.49723 -0.00212 0.00000 0.02854 0.02854 -0.46869 D4 -0.55365 -0.00161 0.00000 0.03474 0.03480 -0.51885 D5 -2.73796 0.00126 0.00000 0.06289 0.06296 -2.67500 D6 1.52523 0.00139 0.00000 0.06329 0.06334 1.58856 D7 1.53314 -0.00160 0.00000 0.03536 0.03530 1.56844 D8 -0.65117 0.00127 0.00000 0.06350 0.06346 -0.58771 D9 -2.67117 0.00140 0.00000 0.06390 0.06384 -2.60733 D10 1.04988 0.00049 0.00000 0.01228 0.01228 1.06216 D11 -3.13713 0.00032 0.00000 0.01262 0.01262 -3.12451 D12 -1.03758 0.00049 0.00000 0.01242 0.01242 -1.02516 D13 -3.06249 -0.00013 0.00000 -0.00266 -0.00258 -3.06508 D14 -0.96631 -0.00030 0.00000 -0.00232 -0.00224 -0.96856 D15 1.13323 -0.00013 0.00000 -0.00252 -0.00244 1.13079 D16 -1.05125 -0.00015 0.00000 -0.00401 -0.00409 -1.05535 D17 1.04493 -0.00032 0.00000 -0.00367 -0.00375 1.04117 D18 -3.13871 -0.00015 0.00000 -0.00387 -0.00395 3.14052 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.066486 0.001800 NO RMS Displacement 0.018641 0.001200 NO Predicted change in Energy=-1.896937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735934 -0.243852 1.790342 2 6 0 -0.000700 0.017419 1.021163 3 6 0 1.398311 -0.532561 1.355518 4 6 0 2.535719 0.364440 0.854752 5 1 0 2.479878 1.357886 1.315947 6 1 0 3.517676 -0.061366 1.092196 7 1 0 2.488064 0.503264 -0.232899 8 1 0 1.510938 -1.545244 0.947362 9 1 0 0.017428 1.114288 0.979137 10 1 0 -0.365347 -0.337613 0.051091 11 1 0 1.496289 -0.636821 2.444492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095658 0.000000 3 C 2.197141 1.539969 0.000000 4 C 3.456742 2.565451 1.532669 0.000000 5 H 3.623820 2.834964 2.178335 1.096702 0.000000 6 H 4.314384 3.519975 2.187024 1.096326 1.772390 7 H 3.878898 2.828898 2.187135 1.097510 1.769002 8 H 2.729958 2.175412 1.097636 2.169250 3.082672 9 H 1.752185 1.097823 2.181882 2.630501 2.497287 10 H 1.780763 1.095470 2.202277 3.091105 3.545403 11 H 2.359059 2.166765 1.098332 2.147140 2.493976 6 7 8 9 10 6 H 0.000000 7 H 1.770532 0.000000 8 H 2.499974 2.558159 0.000000 9 H 3.694142 2.818940 3.050360 0.000000 10 H 4.029650 2.988257 2.404604 1.765163 0.000000 11 H 2.499172 3.074383 1.751241 2.720419 3.046897 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4188342 8.2980437 7.3622818 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1187553632 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000481 0.006471 0.005312 Rot= 1.000000 0.000259 -0.000065 0.000450 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141568540 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000830882 -0.003360220 -0.001961670 2 6 0.001015693 0.003840163 0.001550526 3 6 -0.000202051 0.000919859 0.002932201 4 6 0.000053946 -0.001480876 -0.002491333 5 1 0.000004771 0.000017718 0.000039043 6 1 0.000002521 0.000060974 0.000004904 7 1 0.000002001 -0.000023457 0.000010272 8 1 0.000027215 0.000062296 -0.000015043 9 1 -0.000010849 0.000016470 -0.000054695 10 1 -0.000007899 -0.000065013 0.000058124 11 1 -0.000054465 0.000012085 -0.000072329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840163 RMS 0.001254448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873569 RMS 0.000690252 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 60 out of 101 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= -1.91D-04 DEPred=-1.90D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.3673D+00 4.5342D-01 Trust test= 1.01D+00 RLast= 1.51D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01295 0.04134 0.04330 0.05262 Eigenvalues --- 0.05377 0.05481 0.07708 0.10484 0.12440 Eigenvalues --- 0.13181 0.14562 0.15235 0.16063 0.17126 Eigenvalues --- 0.23237 0.29147 0.30601 0.33515 0.33746 Eigenvalues --- 0.33875 0.34108 0.34157 0.34420 0.35025 Eigenvalues --- 0.352561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.38641746D-07 EMin= 2.88323081D-03 Quartic linear search produced a step of 0.03560. Iteration 1 RMS(Cart)= 0.00097360 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07049 -0.00002 -0.00001 -0.00004 -0.00005 2.07045 R2 2.91012 0.00009 0.00008 0.00036 0.00044 2.91056 R3 2.07458 0.00002 -0.00000 -0.00007 -0.00007 2.07451 R4 2.07014 -0.00003 -0.00001 -0.00000 -0.00001 2.07012 R5 2.89632 0.00001 0.00000 0.00000 0.00001 2.89633 R6 2.07423 -0.00005 -0.00000 -0.00015 -0.00016 2.07408 R7 2.07555 -0.00008 0.00000 -0.00026 -0.00026 2.07529 R8 2.07247 0.00003 -0.00001 0.00013 0.00012 2.07259 R9 2.07176 -0.00002 0.00000 -0.00007 -0.00007 2.07168 R10 2.07399 -0.00001 0.00000 -0.00005 -0.00005 2.07394 A1 1.95200 -0.00004 0.00002 -0.00034 -0.00033 1.95167 A2 1.85064 0.00109 0.00077 0.00036 0.00113 1.85177 A3 1.89759 -0.00101 -0.00075 -0.00040 -0.00116 1.89644 A4 1.92851 0.00062 0.00043 0.00035 0.00078 1.92929 A5 1.95942 -0.00060 -0.00037 -0.00021 -0.00058 1.95884 A6 1.87068 0.00001 -0.00003 0.00029 0.00026 1.87094 A7 1.97602 0.00002 0.00003 -0.00009 -0.00006 1.97596 A8 1.91982 0.00007 0.00006 -0.00001 0.00005 1.91986 A9 1.90732 -0.00008 0.00002 -0.00030 -0.00028 1.90704 A10 1.92018 -0.00106 -0.00082 0.00041 -0.00040 1.91978 A11 1.88946 0.00106 0.00077 -0.00034 0.00043 1.88989 A12 1.84621 0.00001 -0.00005 0.00035 0.00030 1.84652 A13 1.93368 -0.00003 0.00000 -0.00016 -0.00016 1.93352 A14 1.94617 0.00007 -0.00002 0.00044 0.00043 1.94660 A15 1.94507 -0.00002 0.00000 -0.00011 -0.00011 1.94496 A16 1.88216 -0.00004 0.00002 -0.00041 -0.00039 1.88176 A17 1.87545 0.00003 -0.00001 0.00017 0.00017 1.87561 A18 1.87827 -0.00002 0.00000 0.00005 0.00005 1.87832 D1 -2.57611 -0.00287 -0.00000 0.00000 0.00000 -2.57611 D2 1.55093 -0.00156 0.00100 -0.00047 0.00054 1.55146 D3 -0.46869 -0.00157 0.00102 -0.00071 0.00031 -0.46839 D4 -0.51885 -0.00113 0.00124 0.00047 0.00171 -0.51715 D5 -2.67500 0.00018 0.00224 -0.00000 0.00224 -2.67276 D6 1.58856 0.00018 0.00225 -0.00024 0.00201 1.59057 D7 1.56844 -0.00108 0.00126 0.00093 0.00218 1.57062 D8 -0.58771 0.00023 0.00226 0.00046 0.00272 -0.58500 D9 -2.60733 0.00023 0.00227 0.00022 0.00249 -2.60485 D10 1.06216 0.00045 0.00044 -0.00218 -0.00174 1.06041 D11 -3.12451 0.00044 0.00045 -0.00251 -0.00206 -3.12657 D12 -1.02516 0.00045 0.00044 -0.00222 -0.00178 -1.02694 D13 -3.06508 -0.00024 -0.00009 -0.00194 -0.00203 -3.06711 D14 -0.96856 -0.00026 -0.00008 -0.00227 -0.00235 -0.97090 D15 1.13079 -0.00024 -0.00009 -0.00198 -0.00207 1.12873 D16 -1.05535 -0.00021 -0.00015 -0.00150 -0.00165 -1.05699 D17 1.04117 -0.00023 -0.00013 -0.00183 -0.00196 1.03921 D18 3.14052 -0.00021 -0.00014 -0.00154 -0.00168 3.13884 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-4.283149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735629 -0.243648 1.790859 2 6 0 -0.000738 0.018061 1.021536 3 6 0 1.398374 -0.532688 1.355283 4 6 0 2.535912 0.364339 0.854844 5 1 0 2.479273 1.358066 1.315488 6 1 0 3.517983 -0.060490 1.093389 7 1 0 2.488990 0.502369 -0.232914 8 1 0 1.510817 -1.544851 0.946006 9 1 0 0.017292 1.114847 0.978345 10 1 0 -0.366085 -0.338280 0.052216 11 1 0 1.496132 -0.637885 2.444049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095634 0.000000 3 C 2.197098 1.540203 0.000000 4 C 3.456696 2.565596 1.532674 0.000000 5 H 3.623128 2.834162 2.178274 1.096766 0.000000 6 H 4.314305 3.520331 2.187305 1.096288 1.772159 7 H 3.879480 2.829655 2.187043 1.097484 1.769141 8 H 2.730096 2.175591 1.097554 2.168901 3.082426 9 H 1.752877 1.097785 2.182623 2.630962 2.496832 10 H 1.779999 1.095463 2.202066 3.091839 3.545350 11 H 2.358566 2.166663 1.098195 2.147362 2.494802 6 7 8 9 10 6 H 0.000000 7 H 1.770513 0.000000 8 H 2.500753 2.556909 0.000000 9 H 3.694521 2.819853 3.050517 0.000000 10 H 4.030780 2.989890 2.403629 1.765296 0.000000 11 H 2.499110 3.074423 1.751266 2.721640 3.046059 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4191211 8.2970199 7.3613059 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1161757617 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000035 0.000654 0.000238 Rot= 1.000000 -0.000051 -0.000030 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141568982 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000821244 -0.003244434 -0.001890429 2 6 0.001043695 0.003562792 0.001450827 3 6 -0.000257258 0.001053205 0.002845228 4 6 0.000026850 -0.001380305 -0.002411331 5 1 0.000002774 -0.000001319 0.000002946 6 1 0.000006935 0.000002135 0.000001437 7 1 0.000001455 -0.000003938 0.000003376 8 1 -0.000003330 0.000004784 -0.000000489 9 1 -0.000005652 0.000002264 -0.000001859 10 1 0.000005931 -0.000000545 0.000001108 11 1 -0.000000157 0.000005360 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562792 RMS 0.001201687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790601 RMS 0.000669569 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 60 out of 101 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= -4.43D-07 DEPred=-4.28D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.33D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00286 0.01307 0.04124 0.04292 0.05260 Eigenvalues --- 0.05370 0.05482 0.07695 0.10528 0.12422 Eigenvalues --- 0.13182 0.14565 0.15173 0.16089 0.16978 Eigenvalues --- 0.23162 0.29146 0.30386 0.33512 0.33720 Eigenvalues --- 0.33874 0.34102 0.34162 0.34491 0.34976 Eigenvalues --- 0.352501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.40311324D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02914 -0.02914 Iteration 1 RMS(Cart)= 0.00007288 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07045 -0.00000 -0.00000 -0.00001 -0.00001 2.07044 R2 2.91056 0.00001 0.00001 0.00002 0.00004 2.91060 R3 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07451 R4 2.07012 -0.00000 -0.00000 -0.00001 -0.00001 2.07012 R5 2.89633 0.00000 0.00000 0.00001 0.00001 2.89634 R6 2.07408 -0.00000 -0.00000 -0.00001 -0.00002 2.07406 R7 2.07529 -0.00000 -0.00001 0.00000 -0.00000 2.07528 R8 2.07259 -0.00000 0.00000 -0.00000 0.00000 2.07259 R9 2.07168 0.00001 -0.00000 0.00002 0.00001 2.07170 R10 2.07394 -0.00000 -0.00000 -0.00001 -0.00001 2.07393 A1 1.95167 -0.00002 -0.00001 -0.00004 -0.00005 1.95162 A2 1.85177 0.00105 0.00003 -0.00002 0.00001 1.85178 A3 1.89644 -0.00097 -0.00003 0.00006 0.00002 1.89646 A4 1.92929 0.00056 0.00002 0.00005 0.00007 1.92936 A5 1.95884 -0.00055 -0.00002 -0.00003 -0.00005 1.95879 A6 1.87094 0.00001 0.00001 -0.00001 -0.00000 1.87094 A7 1.97596 0.00002 -0.00000 0.00006 0.00006 1.97602 A8 1.91986 0.00003 0.00000 -0.00003 -0.00003 1.91983 A9 1.90704 -0.00003 -0.00001 -0.00003 -0.00004 1.90700 A10 1.91978 -0.00101 -0.00001 0.00003 0.00002 1.91979 A11 1.88989 0.00101 0.00001 -0.00005 -0.00004 1.88985 A12 1.84652 -0.00000 0.00001 0.00002 0.00003 1.84655 A13 1.93352 -0.00000 -0.00000 0.00000 -0.00000 1.93352 A14 1.94660 0.00001 0.00001 0.00000 0.00002 1.94661 A15 1.94496 -0.00000 -0.00000 0.00001 0.00001 1.94497 A16 1.88176 -0.00000 -0.00001 -0.00003 -0.00004 1.88172 A17 1.87561 0.00000 0.00000 0.00003 0.00003 1.87565 A18 1.87832 -0.00000 0.00000 -0.00002 -0.00001 1.87831 D1 -2.57611 -0.00279 0.00000 0.00000 0.00000 -2.57611 D2 1.55146 -0.00151 0.00002 -0.00005 -0.00004 1.55143 D3 -0.46839 -0.00151 0.00001 -0.00005 -0.00004 -0.46842 D4 -0.51715 -0.00113 0.00005 -0.00002 0.00003 -0.51712 D5 -2.67276 0.00015 0.00007 -0.00007 -0.00001 -2.67277 D6 1.59057 0.00015 0.00006 -0.00007 -0.00001 1.59057 D7 1.57062 -0.00110 0.00006 -0.00002 0.00004 1.57066 D8 -0.58500 0.00018 0.00008 -0.00007 0.00001 -0.58499 D9 -2.60485 0.00018 0.00007 -0.00007 0.00001 -2.60484 D10 1.06041 0.00046 -0.00005 -0.00003 -0.00009 1.06033 D11 -3.12657 0.00046 -0.00006 -0.00007 -0.00013 -3.12670 D12 -1.02694 0.00046 -0.00005 -0.00008 -0.00013 -1.02707 D13 -3.06711 -0.00024 -0.00006 -0.00002 -0.00008 -3.06719 D14 -0.97090 -0.00024 -0.00007 -0.00005 -0.00012 -0.97103 D15 1.12873 -0.00024 -0.00006 -0.00006 -0.00012 1.12860 D16 -1.05699 -0.00022 -0.00005 -0.00000 -0.00005 -1.05704 D17 1.03921 -0.00022 -0.00006 -0.00004 -0.00009 1.03912 D18 3.13884 -0.00022 -0.00005 -0.00005 -0.00010 3.13874 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.103238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0978 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8226 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.0985 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.6579 -DE/DX = -0.001 ! ! A4 A(3,2,9) 110.5401 -DE/DX = 0.0006 ! ! A5 A(3,2,10) 112.2333 -DE/DX = -0.0006 ! ! A6 A(9,2,10) 107.1969 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2141 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0001 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9952 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2827 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.7976 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7824 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5319 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4382 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8172 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4647 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.62 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -147.6002 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) 88.8922 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -26.8366 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -29.6304 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -153.138 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 91.1332 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) 89.9898 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -33.5178 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -149.2467 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7573 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.139 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.8391 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.7324 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.6287 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.6712 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.5613 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5424 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.8423 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647915 RMS(Int)= 0.00730891 Iteration 2 RMS(Cart)= 0.00005757 RMS(Int)= 0.00730873 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730873 Iteration 1 RMS(Cart)= 0.00403424 RMS(Int)= 0.00454836 Iteration 2 RMS(Cart)= 0.00251152 RMS(Int)= 0.00505462 Iteration 3 RMS(Cart)= 0.00156324 RMS(Int)= 0.00578650 Iteration 4 RMS(Cart)= 0.00097289 RMS(Int)= 0.00634996 Iteration 5 RMS(Cart)= 0.00060544 RMS(Int)= 0.00673152 Iteration 6 RMS(Cart)= 0.00037675 RMS(Int)= 0.00697885 Iteration 7 RMS(Cart)= 0.00023443 RMS(Int)= 0.00713615 Iteration 8 RMS(Cart)= 0.00014588 RMS(Int)= 0.00723525 Iteration 9 RMS(Cart)= 0.00009077 RMS(Int)= 0.00729737 Iteration 10 RMS(Cart)= 0.00005648 RMS(Int)= 0.00733619 Iteration 11 RMS(Cart)= 0.00003514 RMS(Int)= 0.00736042 Iteration 12 RMS(Cart)= 0.00002187 RMS(Int)= 0.00737551 Iteration 13 RMS(Cart)= 0.00001361 RMS(Int)= 0.00738492 Iteration 14 RMS(Cart)= 0.00000847 RMS(Int)= 0.00739077 Iteration 15 RMS(Cart)= 0.00000527 RMS(Int)= 0.00739442 Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.00739668 Iteration 17 RMS(Cart)= 0.00000204 RMS(Int)= 0.00739810 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00739897 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00739952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723525 -0.213377 1.808466 2 6 0 -0.001592 0.008488 1.014610 3 6 0 1.398853 -0.542181 1.342947 4 6 0 2.533911 0.366978 0.858996 5 1 0 2.466135 1.356661 1.326805 6 1 0 3.517074 -0.052494 1.102520 7 1 0 2.495081 0.513076 -0.228027 8 1 0 1.504526 -1.558867 0.943193 9 1 0 0.031288 1.104701 0.965672 10 1 0 -0.385095 -0.347050 0.052019 11 1 0 1.505665 -0.636095 2.431900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095727 0.000000 3 C 2.197569 1.540223 0.000000 4 C 3.442266 2.565444 1.532689 0.000000 5 H 3.587610 2.829259 2.178292 1.096774 0.000000 6 H 4.301967 3.520292 2.187340 1.096298 1.772144 7 H 3.877429 2.834101 2.187063 1.097484 1.769174 8 H 2.742854 2.174878 1.097552 2.185315 3.093890 9 H 1.737059 1.097797 2.173658 2.611271 2.474344 10 H 1.793742 1.095475 2.210666 3.111534 3.557699 11 H 2.353008 2.167030 1.098202 2.130135 2.472816 6 7 8 9 10 6 H 0.000000 7 H 1.770507 0.000000 8 H 2.518908 2.577965 0.000000 9 H 3.675395 2.800930 3.043933 0.000000 10 H 4.051819 3.018883 2.415235 1.765139 0.000000 11 H 2.480647 3.061822 1.751502 2.711823 3.053253 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3863081 8.3002934 7.3676322 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1267449561 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001738 -0.004261 -0.008624 Rot= 0.999998 -0.001496 0.000668 -0.000877 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140910278 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001582883 -0.005594107 -0.003065154 2 6 0.001888951 0.007436117 0.003588746 3 6 -0.000512567 0.001821400 0.005240493 4 6 0.000289589 -0.002697029 -0.004860208 5 1 -0.000299823 -0.000274569 0.000127264 6 1 0.000023743 -0.000021506 -0.000020038 7 1 0.000310889 0.000256230 -0.000124129 8 1 0.001582233 0.000742148 -0.000746695 9 1 0.000098262 0.000481367 -0.001483287 10 1 -0.000263707 -0.000882693 0.001057229 11 1 -0.001534686 -0.001267357 0.000285779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007436117 RMS 0.002395600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005128956 RMS 0.001344400 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.01306 0.04105 0.04313 0.05277 Eigenvalues --- 0.05370 0.05483 0.07696 0.10509 0.12426 Eigenvalues --- 0.13184 0.14560 0.15159 0.16090 0.16966 Eigenvalues --- 0.23174 0.29145 0.30364 0.33512 0.33723 Eigenvalues --- 0.33874 0.34102 0.34162 0.34491 0.34979 Eigenvalues --- 0.352471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.79524825D-04 EMin= 2.86428154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01872338 RMS(Int)= 0.00034146 Iteration 2 RMS(Cart)= 0.00031124 RMS(Int)= 0.00007441 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007441 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00005 0.00000 -0.00041 -0.00041 2.07021 R2 2.91060 0.00037 0.00000 0.00305 0.00305 2.91366 R3 2.07453 0.00055 0.00000 -0.00009 -0.00009 2.07445 R4 2.07015 -0.00055 0.00000 -0.00038 -0.00038 2.06977 R5 2.89636 0.00016 0.00000 0.00021 0.00021 2.89658 R6 2.07407 -0.00026 0.00000 -0.00043 -0.00043 2.07364 R7 2.07530 0.00024 0.00000 -0.00017 -0.00017 2.07513 R8 2.07260 -0.00017 0.00000 -0.00010 -0.00010 2.07250 R9 2.07170 0.00003 0.00000 0.00029 0.00029 2.07199 R10 2.07394 0.00015 0.00000 -0.00015 -0.00015 2.07379 A1 1.95221 0.00011 0.00000 0.00026 0.00005 1.95226 A2 1.82784 0.00207 0.00000 0.02221 0.02202 1.84986 A3 1.91798 -0.00192 0.00000 -0.02117 -0.02136 1.89661 A4 1.91695 0.00146 0.00000 0.01369 0.01362 1.93057 A5 1.97098 -0.00136 0.00000 -0.01129 -0.01137 1.95961 A6 1.87067 -0.00009 0.00000 -0.00092 -0.00086 1.86981 A7 1.97574 0.00031 0.00000 0.00185 0.00174 1.97749 A8 1.91887 0.00112 0.00000 0.00122 0.00111 1.91998 A9 1.90751 -0.00117 0.00000 0.00017 0.00003 1.90754 A10 1.94246 -0.00302 0.00000 -0.02274 -0.02270 1.91976 A11 1.86690 0.00286 0.00000 0.02102 0.02103 1.88792 A12 1.84687 -0.00008 0.00000 -0.00080 -0.00066 1.84620 A13 1.93352 -0.00068 0.00000 -0.00010 -0.00010 1.93342 A14 1.94662 -0.00000 0.00000 0.00005 0.00005 1.94667 A15 1.94497 0.00069 0.00000 0.00016 0.00016 1.94513 A16 1.88172 0.00023 0.00000 -0.00044 -0.00044 1.88128 A17 1.87565 -0.00000 0.00000 0.00048 0.00048 1.87613 A18 1.87830 -0.00024 0.00000 -0.00015 -0.00015 1.87815 D1 -2.51328 -0.00513 0.00000 0.00000 -0.00000 -2.51328 D2 1.58546 -0.00226 0.00000 0.02765 0.02767 1.61313 D3 -0.43452 -0.00213 0.00000 0.02783 0.02782 -0.40670 D4 -0.49153 -0.00160 0.00000 0.03597 0.03603 -0.45550 D5 -2.67598 0.00127 0.00000 0.06363 0.06371 -2.61227 D6 1.58723 0.00140 0.00000 0.06380 0.06386 1.65109 D7 1.59541 -0.00160 0.00000 0.03687 0.03681 1.63222 D8 -0.58904 0.00128 0.00000 0.06453 0.06448 -0.52456 D9 -2.60901 0.00141 0.00000 0.06470 0.06463 -2.54438 D10 1.04987 0.00050 0.00000 0.00977 0.00978 1.05965 D11 -3.13715 0.00033 0.00000 0.00918 0.00919 -3.12797 D12 -1.03753 0.00050 0.00000 0.00913 0.00914 -1.02839 D13 -3.06164 -0.00014 0.00000 -0.00507 -0.00500 -3.06664 D14 -0.96548 -0.00031 0.00000 -0.00566 -0.00559 -0.97107 D15 1.13414 -0.00014 0.00000 -0.00571 -0.00564 1.12850 D16 -1.05213 -0.00016 0.00000 -0.00579 -0.00587 -1.05800 D17 1.04403 -0.00033 0.00000 -0.00638 -0.00646 1.03757 D18 -3.13954 -0.00016 0.00000 -0.00643 -0.00651 3.13714 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.066802 0.001800 NO RMS Displacement 0.018711 0.001200 NO Predicted change in Energy=-1.942082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723848 -0.203134 1.814186 2 6 0 -0.002404 0.016674 1.019617 3 6 0 1.398875 -0.536683 1.347463 4 6 0 2.536905 0.368412 0.862514 5 1 0 2.478092 1.355432 1.336994 6 1 0 3.518957 -0.058532 1.098088 7 1 0 2.493128 0.521223 -0.223316 8 1 0 1.513557 -1.542795 0.924725 9 1 0 0.025168 1.110440 0.930322 10 1 0 -0.392474 -0.374519 0.073870 11 1 0 1.496366 -0.656678 2.434637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095508 0.000000 3 C 2.198872 1.541840 0.000000 4 C 3.444540 2.568363 1.532803 0.000000 5 H 3.592946 2.836522 2.178283 1.096722 0.000000 6 H 4.305241 3.523038 2.187594 1.096450 1.771939 7 H 3.876215 2.833219 2.187213 1.097404 1.769378 8 H 2.755324 2.176944 1.097324 2.168829 3.082209 9 H 1.751491 1.097751 2.184970 2.619929 2.498447 10 H 1.779855 1.095274 2.203921 3.123326 3.581670 11 H 2.349470 2.168409 1.098112 2.145950 2.493430 6 7 8 9 10 6 H 0.000000 7 H 1.770467 0.000000 8 H 2.500944 2.556898 0.000000 9 H 3.687981 2.787272 3.042202 0.000000 10 H 4.055634 3.036012 2.392024 1.764380 0.000000 11 H 2.497002 3.073386 1.750809 2.747744 3.036536 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4331977 8.2810852 7.3498188 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0843471080 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000506 0.007437 0.005160 Rot= 1.000000 0.000176 -0.000090 0.000537 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141108520 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000929229 -0.003386194 -0.001754161 2 6 0.001276705 0.003817397 0.001242318 3 6 -0.000337421 0.001126351 0.003081566 4 6 0.000082320 -0.001407590 -0.002436947 5 1 -0.000031740 0.000034573 -0.000028715 6 1 -0.000087553 -0.000007971 -0.000007079 7 1 -0.000015409 0.000040525 -0.000027567 8 1 0.000077174 -0.000025745 -0.000041579 9 1 0.000100667 -0.000012794 -0.000049664 10 1 -0.000079102 -0.000071819 0.000041910 11 1 -0.000056413 -0.000106733 -0.000020082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817397 RMS 0.001255543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837714 RMS 0.000682679 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 61 out of 101 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= -1.98D-04 DEPred=-1.94D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.3673D+00 4.5855D-01 Trust test= 1.02D+00 RLast= 1.53D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.01275 0.04121 0.04292 0.05257 Eigenvalues --- 0.05369 0.05482 0.07697 0.10463 0.12421 Eigenvalues --- 0.13182 0.14565 0.15171 0.16042 0.17074 Eigenvalues --- 0.23193 0.29146 0.30424 0.33513 0.33724 Eigenvalues --- 0.33877 0.34101 0.34173 0.34505 0.34976 Eigenvalues --- 0.352491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.79092822D-07 EMin= 2.86387018D-03 Quartic linear search produced a step of 0.04988. Iteration 1 RMS(Cart)= 0.00109657 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07021 0.00002 -0.00002 0.00009 0.00007 2.07028 R2 2.91366 -0.00010 0.00015 -0.00042 -0.00027 2.91339 R3 2.07445 -0.00001 -0.00000 -0.00010 -0.00011 2.07434 R4 2.06977 0.00002 -0.00002 0.00011 0.00009 2.06986 R5 2.89658 -0.00004 0.00001 -0.00009 -0.00008 2.89649 R6 2.07364 0.00005 -0.00002 0.00020 0.00018 2.07382 R7 2.07513 -0.00001 -0.00001 -0.00010 -0.00010 2.07503 R8 2.07250 0.00002 -0.00000 0.00009 0.00008 2.07259 R9 2.07199 -0.00008 0.00001 -0.00022 -0.00020 2.07179 R10 2.07379 0.00003 -0.00001 0.00008 0.00007 2.07386 A1 1.95226 -0.00002 0.00000 0.00004 0.00003 1.95229 A2 1.84986 0.00114 0.00110 0.00043 0.00151 1.85137 A3 1.89661 -0.00104 -0.00107 -0.00044 -0.00151 1.89510 A4 1.93057 0.00044 0.00068 -0.00081 -0.00014 1.93043 A5 1.95961 -0.00049 -0.00057 0.00041 -0.00016 1.95945 A6 1.86981 0.00005 -0.00004 0.00040 0.00036 1.87016 A7 1.97749 -0.00016 0.00009 -0.00077 -0.00069 1.97680 A8 1.91998 0.00014 0.00006 0.00016 0.00021 1.92019 A9 1.90754 -0.00001 0.00000 0.00056 0.00055 1.90810 A10 1.91976 -0.00102 -0.00113 -0.00001 -0.00114 1.91862 A11 1.88792 0.00114 0.00105 0.00036 0.00141 1.88933 A12 1.84620 -0.00006 -0.00003 -0.00026 -0.00029 1.84591 A13 1.93342 0.00000 -0.00000 0.00021 0.00020 1.93362 A14 1.94667 -0.00005 0.00000 -0.00010 -0.00009 1.94658 A15 1.94513 0.00002 0.00001 -0.00028 -0.00027 1.94486 A16 1.88128 0.00004 -0.00002 0.00037 0.00034 1.88162 A17 1.87613 -0.00003 0.00002 -0.00044 -0.00042 1.87571 A18 1.87815 0.00002 -0.00001 0.00026 0.00025 1.87840 D1 -2.51328 -0.00284 -0.00000 0.00000 0.00000 -2.51328 D2 1.61313 -0.00150 0.00138 0.00045 0.00183 1.61496 D3 -0.40670 -0.00150 0.00139 0.00035 0.00174 -0.40496 D4 -0.45550 -0.00114 0.00180 0.00002 0.00182 -0.45367 D5 -2.61227 0.00020 0.00318 0.00047 0.00365 -2.60862 D6 1.65109 0.00020 0.00319 0.00037 0.00356 1.65465 D7 1.63222 -0.00110 0.00184 0.00024 0.00208 1.63430 D8 -0.52456 0.00024 0.00322 0.00069 0.00390 -0.52066 D9 -2.54438 0.00023 0.00322 0.00059 0.00381 -2.54057 D10 1.05965 0.00045 0.00049 -0.00072 -0.00023 1.05942 D11 -3.12797 0.00047 0.00046 -0.00018 0.00028 -3.12768 D12 -1.02839 0.00047 0.00046 -0.00011 0.00035 -1.02805 D13 -3.06664 -0.00026 -0.00025 -0.00107 -0.00131 -3.06795 D14 -0.97107 -0.00024 -0.00028 -0.00053 -0.00080 -0.97187 D15 1.12850 -0.00023 -0.00028 -0.00046 -0.00074 1.12777 D16 -1.05800 -0.00024 -0.00029 -0.00118 -0.00148 -1.05948 D17 1.03757 -0.00022 -0.00032 -0.00064 -0.00097 1.03660 D18 3.13714 -0.00021 -0.00032 -0.00058 -0.00090 3.13624 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003498 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-7.672783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723745 -0.202269 1.814229 2 6 0 -0.001988 0.017174 1.019793 3 6 0 1.398859 -0.536691 1.347959 4 6 0 2.536636 0.368547 0.862823 5 1 0 2.477736 1.355774 1.336962 6 1 0 3.518653 -0.058372 1.098092 7 1 0 2.492261 0.521379 -0.223017 8 1 0 1.514112 -1.542231 0.923774 9 1 0 0.026573 1.110704 0.928628 10 1 0 -0.392762 -0.375647 0.074954 11 1 0 1.495988 -0.658529 2.434904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095544 0.000000 3 C 2.198794 1.541698 0.000000 4 C 3.443993 2.567628 1.532758 0.000000 5 H 3.592320 2.835750 2.178422 1.096765 0.000000 6 H 4.304823 3.522322 2.187407 1.096344 1.772110 7 H 3.875143 2.831974 2.187008 1.097441 1.769169 8 H 2.756159 2.177044 1.097417 2.168027 3.081838 9 H 1.752474 1.097695 2.184702 2.618309 2.496998 10 H 1.778957 1.095324 2.203720 3.123449 3.581933 11 H 2.349601 2.168651 1.098057 2.146922 2.495341 6 7 8 9 10 6 H 0.000000 7 H 1.770571 0.000000 8 H 2.500082 2.555463 0.000000 9 H 3.686473 2.784458 3.041522 0.000000 10 H 4.055446 3.035918 2.391146 1.764608 0.000000 11 H 2.497685 3.073970 1.750649 2.749224 3.035912 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4223772 8.2853961 7.3520836 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0902157060 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000089 0.000292 0.000308 Rot= 1.000000 0.000011 0.000010 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141109319 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000882935 -0.003224759 -0.001693664 2 6 0.001120787 0.003580368 0.001192014 3 6 -0.000261685 0.000979261 0.002860309 4 6 0.000050093 -0.001315539 -0.002356489 5 1 -0.000004511 0.000002696 -0.000001268 6 1 -0.000013393 0.000002181 -0.000005348 7 1 -0.000005212 0.000002619 -0.000006441 8 1 0.000004513 -0.000008781 0.000004562 9 1 0.000006599 -0.000009398 0.000004988 10 1 -0.000012670 -0.000000162 -0.000000109 11 1 -0.000001585 -0.000008487 0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580368 RMS 0.001181153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002718551 RMS 0.000652197 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 61 out of 101 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= -8.00D-07 DEPred=-7.67D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.30D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00288 0.01286 0.04131 0.04291 0.05256 Eigenvalues --- 0.05352 0.05451 0.07701 0.10383 0.12425 Eigenvalues --- 0.13183 0.14571 0.15147 0.15961 0.16847 Eigenvalues --- 0.22663 0.29226 0.30614 0.33512 0.33716 Eigenvalues --- 0.33880 0.34072 0.34161 0.34390 0.34971 Eigenvalues --- 0.352141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.01493815D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99509 0.00491 Iteration 1 RMS(Cart)= 0.00015573 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07028 -0.00000 -0.00000 0.00000 0.00000 2.07028 R2 2.91339 0.00002 0.00000 0.00006 0.00006 2.91345 R3 2.07434 -0.00001 0.00000 -0.00003 -0.00003 2.07432 R4 2.06986 0.00000 -0.00000 0.00001 0.00001 2.06987 R5 2.89649 -0.00000 0.00000 -0.00001 -0.00001 2.89649 R6 2.07382 0.00001 -0.00000 0.00002 0.00002 2.07384 R7 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 R8 2.07259 0.00000 -0.00000 0.00001 0.00001 2.07259 R9 2.07179 -0.00001 0.00000 -0.00004 -0.00004 2.07175 R10 2.07386 0.00001 -0.00000 0.00002 0.00002 2.07388 A1 1.95229 -0.00001 -0.00000 0.00003 0.00003 1.95232 A2 1.85137 0.00102 -0.00001 0.00000 -0.00000 1.85137 A3 1.89510 -0.00096 0.00001 -0.00008 -0.00007 1.89503 A4 1.93043 0.00052 0.00000 -0.00009 -0.00009 1.93034 A5 1.95945 -0.00051 0.00000 0.00009 0.00009 1.95954 A6 1.87016 0.00001 -0.00000 0.00004 0.00004 1.87020 A7 1.97680 -0.00002 0.00000 -0.00013 -0.00013 1.97667 A8 1.92019 0.00005 -0.00000 0.00006 0.00006 1.92025 A9 1.90810 -0.00002 -0.00000 0.00003 0.00003 1.90812 A10 1.91862 -0.00097 0.00001 -0.00000 0.00001 1.91862 A11 1.88933 0.00100 -0.00001 0.00011 0.00010 1.88944 A12 1.84591 -0.00002 0.00000 -0.00006 -0.00006 1.84586 A13 1.93362 -0.00000 -0.00000 -0.00001 -0.00001 1.93361 A14 1.94658 -0.00000 0.00000 0.00003 0.00003 1.94661 A15 1.94486 -0.00000 0.00000 -0.00007 -0.00006 1.94479 A16 1.88162 0.00000 -0.00000 0.00006 0.00006 1.88168 A17 1.87571 0.00000 0.00000 -0.00003 -0.00003 1.87568 A18 1.87840 0.00000 -0.00000 0.00003 0.00002 1.87842 D1 -2.51328 -0.00272 -0.00000 0.00000 0.00000 -2.51328 D2 1.61496 -0.00147 -0.00001 0.00005 0.00004 1.61500 D3 -0.40496 -0.00147 -0.00001 0.00007 0.00006 -0.40489 D4 -0.45367 -0.00111 -0.00001 -0.00004 -0.00004 -0.45372 D5 -2.60862 0.00015 -0.00002 0.00002 -0.00000 -2.60863 D6 1.65465 0.00015 -0.00002 0.00004 0.00002 1.65467 D7 1.63430 -0.00108 -0.00001 0.00001 0.00000 1.63430 D8 -0.52066 0.00017 -0.00002 0.00007 0.00005 -0.52061 D9 -2.54057 0.00017 -0.00002 0.00009 0.00007 -2.54050 D10 1.05942 0.00045 0.00000 0.00023 0.00023 1.05965 D11 -3.12768 0.00045 -0.00000 0.00032 0.00032 -3.12737 D12 -1.02805 0.00046 -0.00000 0.00033 0.00032 -1.02773 D13 -3.06795 -0.00024 0.00001 0.00021 0.00022 -3.06773 D14 -0.97187 -0.00023 0.00000 0.00030 0.00030 -0.97157 D15 1.12777 -0.00023 0.00000 0.00030 0.00031 1.12808 D16 -1.05948 -0.00022 0.00001 0.00020 0.00021 -1.05927 D17 1.03660 -0.00022 0.00000 0.00029 0.00029 1.03689 D18 3.13624 -0.00022 0.00000 0.00030 0.00030 3.13654 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-6.710938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8579 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.0759 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.5811 -DE/DX = -0.001 ! ! A4 A(3,2,9) 110.6054 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.2683 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.1525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2623 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0188 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3259 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9287 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2509 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.7631 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7883 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5307 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4321 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8089 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4703 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6242 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0002 -DE/DX = -0.0027 ! ! D2 D(1,2,3,8) 92.5302 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) -23.2024 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) -25.9935 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -149.4631 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 94.8043 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 93.6382 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) -29.8314 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -145.564 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7005 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.2031 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.9028 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.7804 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.684 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.6163 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7036 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3928 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.6931 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647427 RMS(Int)= 0.00730807 Iteration 2 RMS(Cart)= 0.00005726 RMS(Int)= 0.00730789 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730789 Iteration 1 RMS(Cart)= 0.00403042 RMS(Int)= 0.00454680 Iteration 2 RMS(Cart)= 0.00250862 RMS(Int)= 0.00505296 Iteration 3 RMS(Cart)= 0.00156110 RMS(Int)= 0.00578449 Iteration 4 RMS(Cart)= 0.00097134 RMS(Int)= 0.00634753 Iteration 5 RMS(Cart)= 0.00060434 RMS(Int)= 0.00672870 Iteration 6 RMS(Cart)= 0.00037598 RMS(Int)= 0.00697571 Iteration 7 RMS(Cart)= 0.00023390 RMS(Int)= 0.00713278 Iteration 8 RMS(Cart)= 0.00014551 RMS(Int)= 0.00723171 Iteration 9 RMS(Cart)= 0.00009052 RMS(Int)= 0.00729371 Iteration 10 RMS(Cart)= 0.00005631 RMS(Int)= 0.00733245 Iteration 11 RMS(Cart)= 0.00003503 RMS(Int)= 0.00735662 Iteration 12 RMS(Cart)= 0.00002179 RMS(Int)= 0.00737167 Iteration 13 RMS(Cart)= 0.00001356 RMS(Int)= 0.00738105 Iteration 14 RMS(Cart)= 0.00000843 RMS(Int)= 0.00738689 Iteration 15 RMS(Cart)= 0.00000525 RMS(Int)= 0.00739052 Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.00739278 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00739419 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00739506 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00739560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710576 -0.171366 1.830217 2 6 0 -0.002833 0.007478 1.013182 3 6 0 1.399432 -0.546167 1.335784 4 6 0 2.534395 0.371161 0.867018 5 1 0 2.464440 1.354134 1.348461 6 1 0 3.517602 -0.050464 1.106736 7 1 0 2.497500 0.532332 -0.217912 8 1 0 1.508023 -1.556388 0.921025 9 1 0 0.040298 1.100009 0.916017 10 1 0 -0.411722 -0.384097 0.075495 11 1 0 1.505763 -0.656793 2.423078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095643 0.000000 3 C 2.199335 1.541733 0.000000 4 C 3.428109 2.567324 1.532767 0.000000 5 H 3.555273 2.830782 2.178427 1.096776 0.000000 6 H 4.291332 3.522154 2.187425 1.096325 1.772139 7 H 3.870630 2.835970 2.186981 1.097456 1.769173 8 H 2.768952 2.176431 1.097435 2.184445 3.093311 9 H 1.736655 1.097691 2.175625 2.598873 2.475490 10 H 1.792657 1.095344 2.212437 3.142695 3.593632 11 H 2.345055 2.169084 1.098068 2.129812 2.473397 6 7 8 9 10 6 H 0.000000 7 H 1.770579 0.000000 8 H 2.518075 2.576624 0.000000 9 H 3.667643 2.765121 3.034911 0.000000 10 H 4.076071 3.064230 2.403042 1.764474 0.000000 11 H 2.479493 3.061436 1.750839 2.739558 3.043396 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3836190 8.2898968 7.3591612 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1019840059 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001585 -0.004424 -0.008314 Rot= 0.999998 -0.001487 0.000643 -0.000894 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140464061 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001681505 -0.005599389 -0.002739801 2 6 0.002055876 0.007515798 0.003158464 3 6 -0.000562689 0.001669232 0.005304290 4 6 0.000294692 -0.002583618 -0.004819399 5 1 -0.000297226 -0.000272688 0.000122796 6 1 0.000020536 -0.000017697 -0.000015137 7 1 0.000305061 0.000255542 -0.000119444 8 1 0.001570834 0.000761328 -0.000742251 9 1 0.000074243 0.000412348 -0.001522814 10 1 -0.000254781 -0.000846483 0.001104382 11 1 -0.001525041 -0.001294375 0.000268913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007515798 RMS 0.002374884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042917 RMS 0.001324871 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.01283 0.04112 0.04312 0.05274 Eigenvalues --- 0.05352 0.05454 0.07701 0.10362 0.12428 Eigenvalues --- 0.13185 0.14565 0.15133 0.15957 0.16833 Eigenvalues --- 0.22678 0.29226 0.30593 0.33513 0.33718 Eigenvalues --- 0.33880 0.34072 0.34161 0.34390 0.34973 Eigenvalues --- 0.352111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.91558496D-04 EMin= 2.88288001D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01921304 RMS(Int)= 0.00035301 Iteration 2 RMS(Cart)= 0.00032517 RMS(Int)= 0.00007542 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007542 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07047 -0.00004 0.00000 -0.00031 -0.00031 2.07015 R2 2.91345 0.00036 0.00000 0.00356 0.00356 2.91702 R3 2.07433 0.00055 0.00000 -0.00050 -0.00050 2.07384 R4 2.06990 -0.00055 0.00000 -0.00020 -0.00020 2.06970 R5 2.89651 0.00015 0.00000 0.00007 0.00007 2.89658 R6 2.07385 -0.00026 0.00000 -0.00008 -0.00008 2.07378 R7 2.07505 0.00025 0.00000 -0.00015 -0.00015 2.07489 R8 2.07261 -0.00017 0.00000 0.00000 0.00000 2.07261 R9 2.07175 0.00002 0.00000 -0.00034 -0.00034 2.07142 R10 2.07389 0.00015 0.00000 0.00014 0.00014 2.07403 A1 1.95290 0.00011 0.00000 0.00103 0.00084 1.95374 A2 1.82746 0.00204 0.00000 0.02250 0.02232 1.84978 A3 1.91653 -0.00189 0.00000 -0.02282 -0.02300 1.89354 A4 1.91793 0.00145 0.00000 0.01243 0.01236 1.93029 A5 1.97173 -0.00135 0.00000 -0.01013 -0.01020 1.96153 A6 1.86994 -0.00009 0.00000 -0.00036 -0.00031 1.86963 A7 1.97640 0.00030 0.00000 -0.00024 -0.00036 1.97603 A8 1.91929 0.00111 0.00000 0.00215 0.00201 1.92130 A9 1.90863 -0.00116 0.00000 0.00093 0.00080 1.90943 A10 1.94128 -0.00297 0.00000 -0.02308 -0.02304 1.91823 A11 1.86651 0.00283 0.00000 0.02277 0.02279 1.88929 A12 1.84617 -0.00008 0.00000 -0.00170 -0.00155 1.84461 A13 1.93361 -0.00068 0.00000 -0.00017 -0.00017 1.93343 A14 1.94661 -0.00000 0.00000 0.00039 0.00039 1.94701 A15 1.94479 0.00068 0.00000 -0.00083 -0.00083 1.94396 A16 1.88168 0.00023 0.00000 0.00047 0.00047 1.88215 A17 1.87568 0.00000 0.00000 -0.00015 -0.00015 1.87553 A18 1.87841 -0.00023 0.00000 0.00032 0.00032 1.87873 D1 -2.45045 -0.00504 0.00000 0.00000 -0.00000 -2.45045 D2 1.64903 -0.00221 0.00000 0.02895 0.02897 1.67800 D3 -0.37099 -0.00208 0.00000 0.02925 0.02925 -0.34174 D4 -0.42814 -0.00156 0.00000 0.03608 0.03613 -0.39201 D5 -2.61185 0.00128 0.00000 0.06502 0.06510 -2.54675 D6 1.65131 0.00141 0.00000 0.06533 0.06538 1.71669 D7 1.65904 -0.00155 0.00000 0.03758 0.03752 1.69656 D8 -0.52466 0.00128 0.00000 0.06653 0.06649 -0.45817 D9 -2.54468 0.00141 0.00000 0.06684 0.06677 -2.47792 D10 1.04919 0.00049 0.00000 0.01205 0.01204 1.06124 D11 -3.13783 0.00032 0.00000 0.01280 0.01279 -3.12504 D12 -1.03819 0.00049 0.00000 0.01291 0.01290 -1.02530 D13 -3.06219 -0.00014 0.00000 -0.00343 -0.00334 -3.06553 D14 -0.96603 -0.00031 0.00000 -0.00268 -0.00259 -0.96862 D15 1.13361 -0.00014 0.00000 -0.00257 -0.00249 1.13113 D16 -1.05435 -0.00016 0.00000 -0.00440 -0.00448 -1.05883 D17 1.04181 -0.00033 0.00000 -0.00366 -0.00374 1.03808 D18 3.14145 -0.00016 0.00000 -0.00355 -0.00363 3.13782 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.069686 0.001800 NO RMS Displacement 0.019194 0.001200 NO Predicted change in Energy=-2.004427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.711519 -0.159094 1.833817 2 6 0 -0.002619 0.015962 1.017186 3 6 0 1.399889 -0.541308 1.341502 4 6 0 2.536916 0.372628 0.871002 5 1 0 2.476086 1.352524 1.359905 6 1 0 3.519330 -0.056390 1.099788 7 1 0 2.491964 0.541835 -0.212475 8 1 0 1.518603 -1.540787 0.904211 9 1 0 0.036687 1.103964 0.879141 10 1 0 -0.418845 -0.410810 0.098398 11 1 0 1.495830 -0.678683 2.426627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095477 0.000000 3 C 2.201478 1.543619 0.000000 4 C 3.429588 2.568622 1.532802 0.000000 5 H 3.559552 2.836871 2.178335 1.096779 0.000000 6 H 4.295280 3.523661 2.187602 1.096146 1.772303 7 H 3.865347 2.830468 2.186474 1.097531 1.769137 8 H 2.783288 2.179530 1.097395 2.167769 3.081507 9 H 1.751152 1.097428 2.186096 2.605008 2.498716 10 H 1.777835 1.095240 2.206837 3.153921 3.616818 11 H 2.343883 2.171268 1.097986 2.146877 2.494915 6 7 8 9 10 6 H 0.000000 7 H 1.770703 0.000000 8 H 2.498919 2.555726 0.000000 9 H 3.677487 2.745177 3.031734 0.000000 10 H 4.078924 3.078471 2.383251 1.763976 0.000000 11 H 2.498460 3.073565 1.749712 2.775183 3.026283 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3897213 8.2799489 7.3453296 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0653685023 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001332 0.006997 0.004818 Rot= 1.000000 0.000250 0.000027 0.000531 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140668881 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000871423 -0.003272428 -0.001439406 2 6 0.001270698 0.003540197 0.001169675 3 6 -0.000535064 0.000872215 0.002790006 4 6 -0.000091040 -0.001216553 -0.002409278 5 1 0.000036867 -0.000007377 -0.000000921 6 1 0.000107279 -0.000019484 0.000051618 7 1 0.000046069 -0.000019663 0.000059631 8 1 -0.000012401 0.000098374 -0.000098212 9 1 0.000015117 0.000094211 -0.000137786 10 1 0.000088467 -0.000078416 0.000038845 11 1 -0.000054569 0.000008924 -0.000024173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540197 RMS 0.001171229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678872 RMS 0.000646879 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.3673D+00 4.7151D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01254 0.04117 0.04285 0.05250 Eigenvalues --- 0.05357 0.05447 0.07698 0.10419 0.12430 Eigenvalues --- 0.13183 0.14575 0.15151 0.16028 0.16743 Eigenvalues --- 0.22653 0.29238 0.30658 0.33513 0.33699 Eigenvalues --- 0.33868 0.34073 0.34157 0.34387 0.34981 Eigenvalues --- 0.352191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.72741069D-06 EMin= 2.88420496D-03 Quartic linear search produced a step of 0.05163. Iteration 1 RMS(Cart)= 0.00190808 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07015 0.00001 -0.00002 -0.00000 -0.00002 2.07013 R2 2.91702 -0.00028 0.00018 -0.00088 -0.00069 2.91632 R3 2.07384 0.00011 -0.00003 0.00021 0.00019 2.07403 R4 2.06970 -0.00004 -0.00001 0.00002 0.00001 2.06972 R5 2.89658 0.00003 0.00000 0.00006 0.00006 2.89663 R6 2.07378 -0.00005 -0.00000 -0.00013 -0.00013 2.07365 R7 2.07489 -0.00003 -0.00001 -0.00012 -0.00013 2.07476 R8 2.07261 -0.00001 0.00000 0.00001 0.00001 2.07262 R9 2.07142 0.00011 -0.00002 0.00033 0.00032 2.07173 R10 2.07403 -0.00006 0.00001 -0.00018 -0.00017 2.07386 A1 1.95374 -0.00012 0.00004 -0.00073 -0.00070 1.95303 A2 1.84978 0.00108 0.00115 0.00092 0.00207 1.85184 A3 1.89354 -0.00082 -0.00119 0.00041 -0.00079 1.89275 A4 1.93029 0.00060 0.00064 0.00056 0.00119 1.93148 A5 1.96153 -0.00068 -0.00053 -0.00093 -0.00146 1.96007 A6 1.86963 0.00003 -0.00002 -0.00009 -0.00011 1.86952 A7 1.97603 0.00020 -0.00002 0.00093 0.00091 1.97694 A8 1.92130 -0.00003 0.00010 -0.00089 -0.00079 1.92051 A9 1.90943 -0.00011 0.00004 0.00004 0.00007 1.90950 A10 1.91823 -0.00103 -0.00119 0.00002 -0.00117 1.91707 A11 1.88929 0.00093 0.00118 -0.00073 0.00045 1.88975 A12 1.84461 0.00006 -0.00008 0.00061 0.00054 1.84515 A13 1.93343 0.00003 -0.00001 0.00041 0.00040 1.93383 A14 1.94701 -0.00001 0.00002 -0.00023 -0.00021 1.94679 A15 1.94396 0.00004 -0.00004 0.00032 0.00028 1.94424 A16 1.88215 -0.00004 0.00002 -0.00050 -0.00047 1.88168 A17 1.87553 -0.00002 -0.00001 0.00014 0.00013 1.87567 A18 1.87873 -0.00002 0.00002 -0.00016 -0.00014 1.87859 D1 -2.45045 -0.00268 -0.00000 0.00000 0.00000 -2.45045 D2 1.67800 -0.00146 0.00150 -0.00003 0.00147 1.67947 D3 -0.34174 -0.00144 0.00151 -0.00028 0.00123 -0.34051 D4 -0.39201 -0.00102 0.00187 0.00105 0.00292 -0.38909 D5 -2.54675 0.00021 0.00336 0.00103 0.00439 -2.54236 D6 1.71669 0.00022 0.00338 0.00078 0.00415 1.72085 D7 1.69656 -0.00101 0.00194 0.00069 0.00263 1.69919 D8 -0.45817 0.00021 0.00343 0.00067 0.00410 -0.45408 D9 -2.47792 0.00022 0.00345 0.00042 0.00386 -2.47406 D10 1.06124 0.00045 0.00062 -0.00324 -0.00262 1.05862 D11 -3.12504 0.00042 0.00066 -0.00376 -0.00310 -3.12814 D12 -1.02530 0.00042 0.00067 -0.00390 -0.00324 -1.02853 D13 -3.06553 -0.00023 -0.00017 -0.00372 -0.00389 -3.06941 D14 -0.96862 -0.00026 -0.00013 -0.00423 -0.00436 -0.97298 D15 1.13113 -0.00026 -0.00013 -0.00438 -0.00450 1.12663 D16 -1.05883 -0.00019 -0.00023 -0.00338 -0.00362 -1.06245 D17 1.03808 -0.00022 -0.00019 -0.00390 -0.00409 1.03398 D18 3.13782 -0.00022 -0.00019 -0.00404 -0.00424 3.13359 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005519 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-1.335988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710759 -0.159442 1.835305 2 6 0 -0.002875 0.016647 1.018029 3 6 0 1.399490 -0.540727 1.341033 4 6 0 2.537192 0.372737 0.871146 5 1 0 2.475988 1.353307 1.358659 6 1 0 3.519330 -0.056027 1.102380 7 1 0 2.494408 0.540400 -0.212565 8 1 0 1.517709 -1.539113 0.901290 9 1 0 0.035569 1.104485 0.877683 10 1 0 -0.419386 -0.412229 0.100341 11 1 0 1.495656 -0.680198 2.425800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095466 0.000000 3 C 2.200644 1.543252 0.000000 4 C 3.429577 2.569108 1.532833 0.000000 5 H 3.559628 2.836803 2.178652 1.096783 0.000000 6 H 4.294360 3.523965 2.187604 1.096313 1.772135 7 H 3.867382 2.832862 2.186630 1.097438 1.769153 8 H 2.782435 2.178576 1.097326 2.166893 3.081165 9 H 1.752585 1.097528 2.186709 2.606457 2.499779 10 H 1.777329 1.095247 2.205479 3.154626 3.617136 11 H 2.342677 2.170946 1.097916 2.147189 2.496995 6 7 8 9 10 6 H 0.000000 7 H 1.770669 0.000000 8 H 2.499294 2.553232 0.000000 9 H 3.678841 2.748222 3.030826 0.000000 10 H 4.079761 3.081495 2.379858 1.763992 0.000000 11 H 2.497256 3.073815 1.749958 2.777339 3.024393 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4129776 8.2769555 7.3442107 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0664098223 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000364 0.001042 0.000480 Rot= 1.000000 -0.000059 -0.000058 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140670297 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000886997 -0.003068509 -0.001425990 2 6 0.001141434 0.003404971 0.000941043 3 6 -0.000307109 0.000850391 0.002711352 4 6 0.000018929 -0.001195772 -0.002249950 5 1 0.000006818 -0.000000985 0.000001976 6 1 0.000011674 -0.000007192 0.000010104 7 1 0.000005954 -0.000001751 0.000012423 8 1 0.000001967 0.000004004 -0.000007077 9 1 -0.000013002 0.000008175 0.000000438 10 1 0.000019598 -0.000002587 0.000005358 11 1 0.000000734 0.000009255 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404971 RMS 0.001110296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545525 RMS 0.000610614 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.34D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.3673D+00 4.5493D-02 Trust test= 1.06D+00 RLast= 1.52D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.01282 0.04115 0.04284 0.05261 Eigenvalues --- 0.05320 0.05435 0.07702 0.10427 0.12400 Eigenvalues --- 0.13179 0.14477 0.15174 0.15914 0.16403 Eigenvalues --- 0.22171 0.29228 0.30668 0.33512 0.33604 Eigenvalues --- 0.33863 0.34057 0.34159 0.34293 0.34934 Eigenvalues --- 0.352181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.89138242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03840 -0.03840 Iteration 1 RMS(Cart)= 0.00020621 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 R2 2.91632 -0.00001 -0.00003 -0.00002 -0.00005 2.91628 R3 2.07403 0.00001 0.00001 0.00002 0.00002 2.07405 R4 2.06972 -0.00001 0.00000 -0.00003 -0.00003 2.06969 R5 2.89663 -0.00000 0.00000 -0.00002 -0.00001 2.89662 R6 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07364 R7 2.07476 -0.00000 -0.00001 0.00001 0.00000 2.07476 R8 2.07262 -0.00000 0.00000 -0.00000 0.00000 2.07262 R9 2.07173 0.00002 0.00001 0.00004 0.00005 2.07178 R10 2.07386 -0.00001 -0.00001 -0.00003 -0.00004 2.07382 A1 1.95303 -0.00002 -0.00003 -0.00004 -0.00007 1.95297 A2 1.85184 0.00094 0.00008 -0.00011 -0.00003 1.85181 A3 1.89275 -0.00087 -0.00003 0.00011 0.00009 1.89284 A4 1.93148 0.00053 0.00005 0.00012 0.00016 1.93164 A5 1.96007 -0.00052 -0.00006 -0.00010 -0.00015 1.95992 A6 1.86952 0.00001 -0.00000 0.00002 0.00001 1.86953 A7 1.97694 0.00004 0.00003 0.00018 0.00021 1.97715 A8 1.92051 0.00003 -0.00003 -0.00001 -0.00004 1.92047 A9 1.90950 -0.00003 0.00000 -0.00005 -0.00005 1.90946 A10 1.91707 -0.00093 -0.00004 -0.00004 -0.00009 1.91698 A11 1.88975 0.00091 0.00002 -0.00012 -0.00010 1.88964 A12 1.84515 0.00000 0.00002 0.00004 0.00006 1.84521 A13 1.93383 0.00001 0.00002 0.00004 0.00005 1.93388 A14 1.94679 -0.00001 -0.00001 -0.00012 -0.00012 1.94667 A15 1.94424 0.00001 0.00001 0.00010 0.00011 1.94435 A16 1.88168 -0.00000 -0.00002 -0.00006 -0.00008 1.88160 A17 1.87567 -0.00000 0.00001 0.00003 0.00004 1.87570 A18 1.87859 0.00000 -0.00001 0.00000 -0.00000 1.87859 D1 -2.45045 -0.00255 0.00000 0.00000 0.00000 -2.45045 D2 1.67947 -0.00138 0.00006 -0.00006 -0.00001 1.67947 D3 -0.34051 -0.00138 0.00005 -0.00007 -0.00003 -0.34053 D4 -0.38909 -0.00103 0.00011 -0.00009 0.00002 -0.38906 D5 -2.54236 0.00014 0.00017 -0.00015 0.00002 -2.54234 D6 1.72085 0.00014 0.00016 -0.00016 -0.00000 1.72085 D7 1.69919 -0.00101 0.00010 -0.00005 0.00005 1.69924 D8 -0.45408 0.00016 0.00016 -0.00011 0.00004 -0.45403 D9 -2.47406 0.00016 0.00015 -0.00012 0.00002 -2.47403 D10 1.05862 0.00043 -0.00010 -0.00003 -0.00013 1.05849 D11 -3.12814 0.00042 -0.00012 -0.00015 -0.00027 -3.12841 D12 -1.02853 0.00042 -0.00012 -0.00016 -0.00028 -1.02882 D13 -3.06941 -0.00021 -0.00015 0.00005 -0.00010 -3.06951 D14 -0.97298 -0.00022 -0.00017 -0.00007 -0.00024 -0.97322 D15 1.12663 -0.00022 -0.00017 -0.00008 -0.00025 1.12637 D16 -1.06245 -0.00020 -0.00014 0.00001 -0.00013 -1.06258 D17 1.03398 -0.00021 -0.00016 -0.00012 -0.00028 1.03371 D18 3.13359 -0.00021 -0.00016 -0.00013 -0.00029 3.13330 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.187645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9005 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1027 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.4466 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 110.6656 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.3037 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.1155 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2704 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.037 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4065 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.8398 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.2744 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.7194 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8002 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.543 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3967 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.812 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4678 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6353 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -140.4002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,8) 96.2266 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) -19.5097 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) -22.2931 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) -145.6663 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 98.5973 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 97.3565 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) -26.0166 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -141.753 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6542 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2292 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9306 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.8643 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.7476 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.551 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.8739 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.2428 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.5414 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646884 RMS(Int)= 0.00730735 Iteration 2 RMS(Cart)= 0.00005695 RMS(Int)= 0.00730717 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730717 Iteration 1 RMS(Cart)= 0.00402626 RMS(Int)= 0.00454535 Iteration 2 RMS(Cart)= 0.00250554 RMS(Int)= 0.00505141 Iteration 3 RMS(Cart)= 0.00155887 RMS(Int)= 0.00578261 Iteration 4 RMS(Cart)= 0.00096976 RMS(Int)= 0.00634525 Iteration 5 RMS(Cart)= 0.00060323 RMS(Int)= 0.00672608 Iteration 6 RMS(Cart)= 0.00037521 RMS(Int)= 0.00697280 Iteration 7 RMS(Cart)= 0.00023338 RMS(Int)= 0.00712966 Iteration 8 RMS(Cart)= 0.00014516 RMS(Int)= 0.00722843 Iteration 9 RMS(Cart)= 0.00009028 RMS(Int)= 0.00729032 Iteration 10 RMS(Cart)= 0.00005615 RMS(Int)= 0.00732898 Iteration 11 RMS(Cart)= 0.00003492 RMS(Int)= 0.00735309 Iteration 12 RMS(Cart)= 0.00002172 RMS(Int)= 0.00736811 Iteration 13 RMS(Cart)= 0.00001351 RMS(Int)= 0.00737746 Iteration 14 RMS(Cart)= 0.00000840 RMS(Int)= 0.00738328 Iteration 15 RMS(Cart)= 0.00000523 RMS(Int)= 0.00738690 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00738916 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00739056 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00739143 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00739197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696405 -0.128355 1.850057 2 6 0 -0.003937 0.006882 1.011929 3 6 0 1.400030 -0.549972 1.328698 4 6 0 2.534873 0.375310 0.875293 5 1 0 2.462680 1.351557 1.369944 6 1 0 3.518143 -0.048270 1.111353 7 1 0 2.499858 0.551159 -0.207383 8 1 0 1.511489 -1.553088 0.898040 9 1 0 0.048154 1.093357 0.865390 10 1 0 -0.438346 -0.420402 0.101828 11 1 0 1.505785 -0.678337 2.413953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095564 0.000000 3 C 2.201049 1.543228 0.000000 4 C 3.412477 2.569040 1.532838 0.000000 5 H 3.521429 2.832053 2.178701 1.096791 0.000000 6 H 4.279546 3.523915 2.187544 1.096341 1.772114 7 H 3.861463 2.837596 2.186700 1.097423 1.769175 8 H 2.794816 2.177842 1.097330 2.183243 3.092640 9 H 1.736813 1.097549 2.177786 2.588332 2.480157 10 H 1.791143 1.095247 2.213962 3.173553 3.628210 11 H 2.338825 2.171280 1.097925 2.129945 2.475090 6 7 8 9 10 6 H 0.000000 7 H 1.770673 0.000000 8 H 2.517269 2.574236 0.000000 9 H 3.661234 2.730508 3.024250 0.000000 10 H 4.100174 3.110078 2.391399 1.763852 0.000000 11 H 2.478575 3.061249 1.750204 2.767966 3.031848 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3796469 8.2803913 7.3509355 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0779484248 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001272 -0.004344 -0.007966 Rot= 0.999998 -0.001501 0.000595 -0.000897 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140055293 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001729064 -0.005464054 -0.002361865 2 6 0.002174092 0.007428488 0.002694012 3 6 -0.000609823 0.001490946 0.005254808 4 6 0.000285319 -0.002426283 -0.004694184 5 1 -0.000293261 -0.000270398 0.000119002 6 1 0.000019897 -0.000016620 -0.000006570 7 1 0.000301543 0.000255207 -0.000111470 8 1 0.001558437 0.000783109 -0.000741545 9 1 0.000044680 0.000343946 -0.001557113 10 1 -0.000237310 -0.000808198 0.001153966 11 1 -0.001514509 -0.001316144 0.000250960 ------------------------------------------------------------------- Cartesian Forces: Max 0.007428488 RMS 0.002312100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855591 RMS 0.001283331 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.01280 0.04096 0.04305 0.05278 Eigenvalues --- 0.05321 0.05437 0.07703 0.10406 0.12406 Eigenvalues --- 0.13183 0.14477 0.15163 0.15900 0.16387 Eigenvalues --- 0.22189 0.29230 0.30649 0.33512 0.33606 Eigenvalues --- 0.33864 0.34057 0.34159 0.34293 0.34934 Eigenvalues --- 0.352161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.03986672D-04 EMin= 2.86773477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01958582 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00034244 RMS(Int)= 0.00008266 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008266 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07032 -0.00004 0.00000 -0.00029 -0.00029 2.07003 R2 2.91628 0.00033 0.00000 0.00251 0.00251 2.91879 R3 2.07407 0.00055 0.00000 -0.00016 -0.00016 2.07390 R4 2.06972 -0.00055 0.00000 -0.00043 -0.00043 2.06929 R5 2.89664 0.00014 0.00000 -0.00005 -0.00005 2.89659 R6 2.07365 -0.00027 0.00000 -0.00021 -0.00021 2.07345 R7 2.07478 0.00026 0.00000 -0.00019 -0.00019 2.07459 R8 2.07263 -0.00017 0.00000 -0.00001 -0.00001 2.07263 R9 2.07178 0.00002 0.00000 0.00028 0.00028 2.07206 R10 2.07383 0.00014 0.00000 -0.00028 -0.00028 2.07355 A1 1.95353 0.00011 0.00000 0.00047 0.00024 1.95377 A2 1.82796 0.00197 0.00000 0.02286 0.02265 1.85061 A3 1.91436 -0.00182 0.00000 -0.02227 -0.02249 1.89187 A4 1.91923 0.00142 0.00000 0.01444 0.01437 1.93359 A5 1.97211 -0.00133 0.00000 -0.01217 -0.01226 1.95985 A6 1.86928 -0.00009 0.00000 -0.00050 -0.00043 1.86885 A7 1.97688 0.00028 0.00000 0.00204 0.00191 1.97879 A8 1.91953 0.00110 0.00000 0.00129 0.00117 1.92070 A9 1.90998 -0.00114 0.00000 0.00070 0.00054 1.91052 A10 1.93963 -0.00289 0.00000 -0.02415 -0.02411 1.91552 A11 1.86674 0.00275 0.00000 0.02168 0.02168 1.88842 A12 1.84551 -0.00008 0.00000 -0.00085 -0.00070 1.84480 A13 1.93388 -0.00067 0.00000 0.00050 0.00050 1.93438 A14 1.94667 -0.00001 0.00000 -0.00082 -0.00082 1.94585 A15 1.94435 0.00068 0.00000 0.00030 0.00030 1.94465 A16 1.88160 0.00022 0.00000 -0.00047 -0.00047 1.88112 A17 1.87571 0.00000 0.00000 0.00027 0.00027 1.87598 A18 1.87858 -0.00023 0.00000 0.00024 0.00024 1.87882 D1 -2.38762 -0.00486 0.00000 0.00000 -0.00000 -2.38762 D2 1.71350 -0.00211 0.00000 0.02933 0.02935 1.74285 D3 -0.30663 -0.00198 0.00000 0.02923 0.02922 -0.27741 D4 -0.36351 -0.00147 0.00000 0.03751 0.03757 -0.32594 D5 -2.54559 0.00128 0.00000 0.06684 0.06692 -2.47866 D6 1.71747 0.00141 0.00000 0.06673 0.06680 1.78427 D7 1.72399 -0.00147 0.00000 0.03888 0.03881 1.76279 D8 -0.45808 0.00128 0.00000 0.06821 0.06816 -0.38993 D9 -2.47821 0.00141 0.00000 0.06811 0.06803 -2.41018 D10 1.04802 0.00047 0.00000 0.00930 0.00931 1.05733 D11 -3.13888 0.00030 0.00000 0.00849 0.00850 -3.13038 D12 -1.03929 0.00047 0.00000 0.00844 0.00845 -1.03084 D13 -3.06398 -0.00012 0.00000 -0.00640 -0.00632 -3.07029 D14 -0.96769 -0.00030 0.00000 -0.00721 -0.00712 -0.97481 D15 1.13190 -0.00013 0.00000 -0.00726 -0.00718 1.12472 D16 -1.05765 -0.00015 0.00000 -0.00756 -0.00765 -1.06529 D17 1.03864 -0.00032 0.00000 -0.00837 -0.00846 1.03018 D18 3.13823 -0.00015 0.00000 -0.00842 -0.00851 3.12972 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.069537 0.001800 NO RMS Displacement 0.019571 0.001200 NO Predicted change in Energy=-2.071287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696731 -0.117134 1.854928 2 6 0 -0.004483 0.015805 1.016451 3 6 0 1.399823 -0.543951 1.333073 4 6 0 2.538094 0.376747 0.879023 5 1 0 2.475279 1.350623 1.379585 6 1 0 3.519610 -0.054907 1.108341 7 1 0 2.499150 0.558748 -0.202350 8 1 0 1.520926 -1.535178 0.878438 9 1 0 0.040121 1.096150 0.828592 10 1 0 -0.445458 -0.447219 0.127508 11 1 0 1.495990 -0.699846 2.415511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095411 0.000000 3 C 2.202282 1.544556 0.000000 4 C 3.414734 2.571743 1.532810 0.000000 5 H 3.527309 2.839511 2.179031 1.096787 0.000000 6 H 4.282383 3.526000 2.187045 1.096487 1.771924 7 H 3.860423 2.836977 2.186776 1.097274 1.769224 8 H 2.807559 2.179787 1.097220 2.165661 3.080550 9 H 1.751678 1.097463 2.189343 2.599991 2.509650 10 H 1.776535 1.095020 2.206311 3.185166 3.651114 11 H 2.337056 2.172773 1.097826 2.146119 2.497313 6 7 8 9 10 6 H 0.000000 7 H 1.770825 0.000000 8 H 2.497759 2.551382 0.000000 9 H 3.675600 2.720012 3.019795 0.000000 10 H 4.103378 3.129136 2.369434 1.763319 0.000000 11 H 2.493928 3.073041 1.749570 2.804187 3.011311 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4386323 8.2615504 7.3334325 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0393467169 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000834 0.008203 0.004736 Rot= 1.000000 0.000174 -0.000034 0.000597 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140267433 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000887991 -0.003032211 -0.001215500 2 6 0.001199548 0.003466796 0.000751204 3 6 -0.000282410 0.000769155 0.002762057 4 6 0.000142852 -0.001090932 -0.002030306 5 1 -0.000033265 0.000019894 -0.000018204 6 1 -0.000051633 0.000045643 -0.000043825 7 1 -0.000024865 0.000006199 -0.000058653 8 1 0.000005057 0.000017439 -0.000032420 9 1 0.000134430 -0.000025747 -0.000113748 10 1 -0.000117720 -0.000066465 0.000016770 11 1 -0.000084003 -0.000109772 -0.000017374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466796 RMS 0.001089882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416425 RMS 0.000582661 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.07D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.3673D+00 4.8246D-01 Trust test= 1.02D+00 RLast= 1.61D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.01238 0.04112 0.04280 0.05256 Eigenvalues --- 0.05317 0.05437 0.07703 0.10382 0.12400 Eigenvalues --- 0.13179 0.14482 0.15178 0.15859 0.16606 Eigenvalues --- 0.22191 0.29229 0.30688 0.33515 0.33620 Eigenvalues --- 0.33871 0.34056 0.34160 0.34293 0.34934 Eigenvalues --- 0.352191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.30265238D-06 EMin= 2.86656369D-03 Quartic linear search produced a step of 0.05600. Iteration 1 RMS(Cart)= 0.00146108 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00000 -0.00002 0.00002 0.00001 2.07003 R2 2.91879 -0.00006 0.00014 -0.00009 0.00005 2.91883 R3 2.07390 -0.00000 -0.00001 -0.00014 -0.00015 2.07376 R4 2.06929 0.00006 -0.00002 0.00027 0.00025 2.06954 R5 2.89659 0.00005 -0.00000 0.00014 0.00014 2.89673 R6 2.07345 -0.00000 -0.00001 0.00005 0.00004 2.07349 R7 2.07459 -0.00001 -0.00001 -0.00011 -0.00012 2.07447 R8 2.07263 0.00001 -0.00000 0.00006 0.00006 2.07269 R9 2.07206 -0.00007 0.00002 -0.00025 -0.00023 2.07183 R10 2.07355 0.00006 -0.00002 0.00018 0.00017 2.07371 A1 1.95377 -0.00007 0.00001 -0.00026 -0.00026 1.95351 A2 1.85061 0.00104 0.00127 0.00112 0.00238 1.85299 A3 1.89187 -0.00090 -0.00126 -0.00061 -0.00188 1.88999 A4 1.93359 0.00032 0.00080 -0.00100 -0.00020 1.93339 A5 1.95985 -0.00037 -0.00069 0.00065 -0.00004 1.95981 A6 1.86885 0.00003 -0.00002 0.00014 0.00012 1.86896 A7 1.97879 -0.00019 0.00011 -0.00118 -0.00108 1.97771 A8 1.92070 0.00009 0.00007 -0.00031 -0.00025 1.92045 A9 1.91052 -0.00001 0.00003 0.00041 0.00043 1.91095 A10 1.91552 -0.00081 -0.00135 0.00060 -0.00075 1.91477 A11 1.88842 0.00100 0.00121 0.00068 0.00189 1.89032 A12 1.84480 -0.00005 -0.00004 -0.00012 -0.00015 1.84466 A13 1.93438 -0.00002 0.00003 -0.00001 0.00002 1.93440 A14 1.94585 0.00006 -0.00005 0.00080 0.00075 1.94661 A15 1.94465 -0.00004 0.00002 -0.00084 -0.00083 1.94382 A16 1.88112 0.00000 -0.00003 0.00033 0.00030 1.88143 A17 1.87598 0.00001 0.00001 -0.00030 -0.00028 1.87569 A18 1.87882 -0.00001 0.00001 0.00002 0.00004 1.87886 D1 -2.38762 -0.00242 -0.00000 0.00000 0.00000 -2.38761 D2 1.74285 -0.00129 0.00164 0.00029 0.00194 1.74478 D3 -0.27741 -0.00127 0.00164 0.00037 0.00201 -0.27540 D4 -0.32594 -0.00094 0.00210 0.00058 0.00269 -0.32325 D5 -2.47866 0.00019 0.00375 0.00087 0.00462 -2.47404 D6 1.78427 0.00020 0.00374 0.00095 0.00469 1.78896 D7 1.76279 -0.00092 0.00217 0.00050 0.00267 1.76547 D8 -0.38993 0.00020 0.00382 0.00080 0.00461 -0.38532 D9 -2.41018 0.00022 0.00381 0.00087 0.00468 -2.40550 D10 1.05733 0.00038 0.00052 -0.00121 -0.00069 1.05664 D11 -3.13038 0.00041 0.00048 -0.00027 0.00021 -3.13017 D12 -1.03084 0.00041 0.00047 -0.00027 0.00020 -1.03064 D13 -3.07029 -0.00025 -0.00035 -0.00199 -0.00234 -3.07263 D14 -0.97481 -0.00022 -0.00040 -0.00105 -0.00145 -0.97626 D15 1.12472 -0.00022 -0.00040 -0.00106 -0.00145 1.12327 D16 -1.06529 -0.00020 -0.00043 -0.00144 -0.00188 -1.06717 D17 1.03018 -0.00016 -0.00047 -0.00050 -0.00098 1.02921 D18 3.12972 -0.00016 -0.00048 -0.00050 -0.00098 3.12873 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004689 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-1.227359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696341 -0.116149 1.855006 2 6 0 -0.003909 0.016508 1.016631 3 6 0 1.399932 -0.544214 1.333727 4 6 0 2.537928 0.376880 0.879545 5 1 0 2.474506 1.350991 1.379643 6 1 0 3.519858 -0.053885 1.108164 7 1 0 2.497924 0.558575 -0.201931 8 1 0 1.521003 -1.534647 0.877300 9 1 0 0.042109 1.096267 0.826226 10 1 0 -0.446008 -0.448160 0.128944 11 1 0 1.495319 -0.702327 2.415846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095414 0.000000 3 C 2.202120 1.544580 0.000000 4 C 3.413956 2.570913 1.532882 0.000000 5 H 3.526010 2.838162 2.179133 1.096820 0.000000 6 H 4.282287 3.525658 2.187553 1.096363 1.772044 7 H 3.858700 2.835118 2.186315 1.097362 1.769137 8 H 2.807963 2.179644 1.097242 2.165197 3.080329 9 H 1.753183 1.097384 2.189160 2.597975 2.507531 10 H 1.775439 1.095151 2.206405 3.185587 3.651108 11 H 2.336990 2.173065 1.097762 2.147543 2.499728 6 7 8 9 10 6 H 0.000000 7 H 1.770820 0.000000 8 H 2.498275 2.549646 0.000000 9 H 3.673837 2.716108 3.018517 0.000000 10 H 4.103951 3.128854 2.368464 1.763438 0.000000 11 H 2.495850 3.073735 1.749440 2.806003 3.010527 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4196611 8.2664141 7.3355112 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0429543078 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000289 0.000390 0.000373 Rot= 1.000000 0.000000 0.000024 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140268701 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000848836 -0.002787295 -0.001150310 2 6 0.001079319 0.003128697 0.000665496 3 6 -0.000262214 0.000698705 0.002489942 4 6 0.000042247 -0.001027149 -0.001994711 5 1 -0.000001513 -0.000003834 0.000000377 6 1 -0.000001038 0.000003651 -0.000006223 7 1 -0.000001699 -0.000004706 -0.000004879 8 1 -0.000003969 -0.000000276 0.000003659 9 1 0.000007499 -0.000004106 -0.000002387 10 1 -0.000006276 -0.000000954 -0.000005467 11 1 -0.000003521 -0.000002733 0.000004503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128697 RMS 0.001000032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270957 RMS 0.000544622 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-06 DEPred=-1.23D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.3673D+00 3.5609D-02 Trust test= 1.03D+00 RLast= 1.19D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00288 0.01246 0.04117 0.04277 0.05245 Eigenvalues --- 0.05310 0.05429 0.07670 0.10367 0.12399 Eigenvalues --- 0.13176 0.14351 0.15159 0.15763 0.16482 Eigenvalues --- 0.22039 0.29266 0.30743 0.33511 0.33590 Eigenvalues --- 0.33871 0.34067 0.34158 0.34255 0.34933 Eigenvalues --- 0.352191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.96850757D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00099 -0.00099 Iteration 1 RMS(Cart)= 0.00010693 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00001 0.00000 -0.00002 -0.00002 2.07001 R2 2.91883 0.00001 0.00000 0.00006 0.00006 2.91890 R3 2.07376 -0.00000 -0.00000 -0.00001 -0.00001 2.07374 R4 2.06954 0.00001 0.00000 0.00002 0.00002 2.06956 R5 2.89673 0.00000 0.00000 0.00000 0.00000 2.89673 R6 2.07349 -0.00000 0.00000 -0.00001 -0.00001 2.07348 R7 2.07447 0.00000 -0.00000 0.00001 0.00001 2.07448 R8 2.07269 -0.00000 0.00000 -0.00001 -0.00001 2.07268 R9 2.07183 -0.00000 -0.00000 -0.00001 -0.00001 2.07181 R10 2.07371 0.00000 0.00000 0.00001 0.00001 2.07373 A1 1.95351 -0.00001 -0.00000 -0.00001 -0.00001 1.95350 A2 1.85299 0.00085 0.00000 0.00007 0.00007 1.85305 A3 1.88999 -0.00080 -0.00000 -0.00002 -0.00002 1.88997 A4 1.93339 0.00044 -0.00000 -0.00007 -0.00007 1.93332 A5 1.95981 -0.00044 -0.00000 0.00003 0.00003 1.95984 A6 1.86896 0.00001 0.00000 0.00000 0.00000 1.86897 A7 1.97771 -0.00001 -0.00000 -0.00011 -0.00011 1.97760 A8 1.92045 0.00003 -0.00000 0.00000 -0.00000 1.92045 A9 1.91095 -0.00002 0.00000 -0.00001 -0.00001 1.91094 A10 1.91477 -0.00081 -0.00000 0.00006 0.00006 1.91483 A11 1.89032 0.00083 0.00000 0.00007 0.00007 1.89039 A12 1.84466 -0.00001 -0.00000 -0.00000 -0.00000 1.84465 A13 1.93440 -0.00000 0.00000 -0.00002 -0.00002 1.93438 A14 1.94661 0.00001 0.00000 0.00008 0.00008 1.94669 A15 1.94382 -0.00001 -0.00000 -0.00008 -0.00008 1.94374 A16 1.88143 -0.00000 0.00000 0.00003 0.00003 1.88145 A17 1.87569 0.00001 -0.00000 0.00002 0.00002 1.87572 A18 1.87886 -0.00000 0.00000 -0.00003 -0.00003 1.87882 D1 -2.38761 -0.00227 0.00000 0.00000 0.00000 -2.38761 D2 1.74478 -0.00123 0.00000 -0.00000 -0.00000 1.74478 D3 -0.27540 -0.00123 0.00000 0.00001 0.00001 -0.27539 D4 -0.32325 -0.00092 0.00000 0.00003 0.00004 -0.32322 D5 -2.47404 0.00012 0.00000 0.00003 0.00003 -2.47401 D6 1.78896 0.00013 0.00000 0.00004 0.00005 1.78901 D7 1.76547 -0.00090 0.00000 0.00000 0.00001 1.76548 D8 -0.38532 0.00014 0.00000 0.00000 0.00001 -0.38531 D9 -2.40550 0.00014 0.00000 0.00001 0.00002 -2.40548 D10 1.05664 0.00038 -0.00000 0.00009 0.00009 1.05673 D11 -3.13017 0.00038 0.00000 0.00016 0.00016 -3.13001 D12 -1.03064 0.00038 0.00000 0.00013 0.00013 -1.03051 D13 -3.07263 -0.00020 -0.00000 0.00006 0.00006 -3.07258 D14 -0.97626 -0.00020 -0.00000 0.00013 0.00013 -0.97613 D15 1.12327 -0.00020 -0.00000 0.00010 0.00009 1.12336 D16 -1.06717 -0.00018 -0.00000 0.00013 0.00013 -1.06704 D17 1.02921 -0.00018 -0.00000 0.00020 0.00020 1.02940 D18 3.12873 -0.00018 -0.00000 0.00016 0.00016 3.12890 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.225494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9277 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1683 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.2884 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 110.7752 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 112.289 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.0838 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3145 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0339 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4894 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.7083 -DE/DX = -0.0008 ! ! A11 A(4,3,11) 108.3071 -DE/DX = 0.0008 ! ! A12 A(8,3,11) 105.691 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8328 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5323 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3726 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7977 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4692 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6505 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -136.8002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,8) 99.9688 -DE/DX = -0.0012 ! ! D3 D(1,2,3,11) -15.7792 -DE/DX = -0.0012 ! ! D4 D(9,2,3,4) -18.521 -DE/DX = -0.0009 ! ! D5 D(9,2,3,8) -141.752 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 102.5 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 101.1538 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) -22.0772 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -137.8252 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.541 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.3456 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -59.0514 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.049 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.9356 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.3586 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.1443 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 58.9691 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.2633 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646243 RMS(Int)= 0.00730668 Iteration 2 RMS(Cart)= 0.00005662 RMS(Int)= 0.00730649 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00730649 Iteration 1 RMS(Cart)= 0.00402162 RMS(Int)= 0.00454411 Iteration 2 RMS(Cart)= 0.00250224 RMS(Int)= 0.00505008 Iteration 3 RMS(Cart)= 0.00155655 RMS(Int)= 0.00578101 Iteration 4 RMS(Cart)= 0.00096815 RMS(Int)= 0.00634332 Iteration 5 RMS(Cart)= 0.00060212 RMS(Int)= 0.00672384 Iteration 6 RMS(Cart)= 0.00037446 RMS(Int)= 0.00697033 Iteration 7 RMS(Cart)= 0.00023287 RMS(Int)= 0.00712700 Iteration 8 RMS(Cart)= 0.00014482 RMS(Int)= 0.00722564 Iteration 9 RMS(Cart)= 0.00009005 RMS(Int)= 0.00728744 Iteration 10 RMS(Cart)= 0.00005600 RMS(Int)= 0.00732603 Iteration 11 RMS(Cart)= 0.00003482 RMS(Int)= 0.00735010 Iteration 12 RMS(Cart)= 0.00002166 RMS(Int)= 0.00736509 Iteration 13 RMS(Cart)= 0.00001347 RMS(Int)= 0.00737442 Iteration 14 RMS(Cart)= 0.00000837 RMS(Int)= 0.00738023 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00738384 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00738608 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00738748 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00738835 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00738889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680956 -0.084562 1.868048 2 6 0 -0.004919 0.006686 1.010861 3 6 0 1.400593 -0.553515 1.321581 4 6 0 2.535373 0.379418 0.883765 5 1 0 2.460928 1.348975 1.391146 6 1 0 3.518639 -0.046026 1.116547 7 1 0 2.502413 0.569514 -0.196517 8 1 0 1.514849 -1.548846 0.874136 9 1 0 0.054573 1.084636 0.814037 10 1 0 -0.464863 -0.455841 0.131125 11 1 0 1.505690 -0.700599 2.404371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095501 0.000000 3 C 2.202587 1.544615 0.000000 4 C 3.395418 2.570636 1.532897 0.000000 5 H 3.486244 2.833154 2.179132 1.096822 0.000000 6 H 4.266478 3.525536 2.187624 1.096358 1.772057 7 H 3.850205 2.839234 2.186280 1.097375 1.769168 8 H 2.820203 2.179006 1.097245 2.181689 3.091882 9 H 1.737517 1.097386 2.180116 2.580031 2.488669 10 H 1.789257 1.095178 2.215097 3.203989 3.661321 11 H 2.334216 2.173490 1.097776 2.130476 2.477874 6 7 8 9 10 6 H 0.000000 7 H 1.770802 0.000000 8 H 2.516427 2.570804 0.000000 9 H 3.656454 2.697868 3.011850 0.000000 10 H 4.123990 3.156491 2.380333 1.763307 0.000000 11 H 2.477684 3.061251 1.749636 2.796777 3.018382 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3781430 8.2714569 7.3429644 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0552589214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.01D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001152 -0.004475 -0.007635 Rot= 0.999998 -0.001496 0.000571 -0.000908 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139700293 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001719689 -0.005191027 -0.001958578 2 6 0.002227246 0.007181222 0.002224352 3 6 -0.000634998 0.001288923 0.005092544 4 6 0.000268004 -0.002223882 -0.004472931 5 1 -0.000291040 -0.000269624 0.000115504 6 1 0.000017630 -0.000013860 -0.000001744 7 1 0.000297622 0.000253413 -0.000107481 8 1 0.001543853 0.000806313 -0.000739322 9 1 0.000018471 0.000271631 -0.001587006 10 1 -0.000221438 -0.000766865 0.001200881 11 1 -0.001505662 -0.001336245 0.000233781 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181222 RMS 0.002208363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569880 RMS 0.001220568 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.01243 0.04099 0.04298 0.05261 Eigenvalues --- 0.05311 0.05431 0.07670 0.10349 0.12406 Eigenvalues --- 0.13180 0.14347 0.15147 0.15750 0.16475 Eigenvalues --- 0.22053 0.29268 0.30723 0.33511 0.33591 Eigenvalues --- 0.33872 0.34068 0.34158 0.34255 0.34933 Eigenvalues --- 0.352171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.18599788D-04 EMin= 2.87643771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01996066 RMS(Int)= 0.00039479 Iteration 2 RMS(Cart)= 0.00036259 RMS(Int)= 0.00008586 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008586 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07020 -0.00004 0.00000 -0.00045 -0.00045 2.06975 R2 2.91890 0.00029 0.00000 0.00294 0.00294 2.92184 R3 2.07376 0.00055 0.00000 -0.00040 -0.00040 2.07336 R4 2.06959 -0.00055 0.00000 -0.00003 -0.00003 2.06956 R5 2.89676 0.00012 0.00000 0.00006 0.00006 2.89682 R6 2.07349 -0.00027 0.00000 -0.00026 -0.00026 2.07323 R7 2.07450 0.00027 0.00000 -0.00013 -0.00013 2.07437 R8 2.07269 -0.00016 0.00000 -0.00009 -0.00009 2.07261 R9 2.07182 0.00002 0.00000 -0.00003 -0.00003 2.07178 R10 2.07374 0.00014 0.00000 0.00001 0.00001 2.07375 A1 1.95403 0.00010 0.00000 0.00046 0.00022 1.95425 A2 1.82928 0.00187 0.00000 0.02470 0.02449 1.85376 A3 1.91154 -0.00172 0.00000 -0.02360 -0.02382 1.88772 A4 1.92091 0.00137 0.00000 0.01346 0.01339 1.93430 A5 1.97205 -0.00128 0.00000 -0.01175 -0.01185 1.96020 A6 1.86873 -0.00009 0.00000 -0.00046 -0.00040 1.86832 A7 1.97734 0.00025 0.00000 -0.00005 -0.00018 1.97715 A8 1.91954 0.00109 0.00000 0.00124 0.00108 1.92062 A9 1.91147 -0.00112 0.00000 0.00089 0.00075 1.91222 A10 1.93748 -0.00277 0.00000 -0.02367 -0.02365 1.91384 A11 1.86752 0.00265 0.00000 0.02335 0.02337 1.89089 A12 1.84493 -0.00008 0.00000 -0.00093 -0.00077 1.84416 A13 1.93438 -0.00067 0.00000 0.00024 0.00024 1.93461 A14 1.94669 -0.00001 0.00000 0.00060 0.00060 1.94729 A15 1.94374 0.00067 0.00000 -0.00110 -0.00110 1.94264 A16 1.88145 0.00022 0.00000 0.00000 0.00000 1.88145 A17 1.87572 0.00000 0.00000 0.00030 0.00030 1.87602 A18 1.87882 -0.00022 0.00000 -0.00003 -0.00003 1.87878 D1 -2.32478 -0.00457 0.00000 0.00000 -0.00000 -2.32478 D2 1.77881 -0.00195 0.00000 0.03028 0.03030 1.80911 D3 -0.24148 -0.00183 0.00000 0.03018 0.03018 -0.21130 D4 -0.29769 -0.00134 0.00000 0.03926 0.03933 -0.25836 D5 -2.47728 0.00128 0.00000 0.06954 0.06963 -2.40765 D6 1.78561 0.00140 0.00000 0.06945 0.06951 1.85512 D7 1.79024 -0.00135 0.00000 0.04027 0.04019 1.83043 D8 -0.38935 0.00127 0.00000 0.07055 0.07049 -0.31887 D9 -2.40965 0.00139 0.00000 0.07045 0.07037 -2.33928 D10 1.04626 0.00043 0.00000 0.00945 0.00944 1.05570 D11 -3.14048 0.00026 0.00000 0.01002 0.01001 -3.13047 D12 -1.04099 0.00043 0.00000 0.00963 0.00962 -1.03137 D13 -3.06706 -0.00011 0.00000 -0.00749 -0.00740 -3.07446 D14 -0.97062 -0.00028 0.00000 -0.00693 -0.00683 -0.97745 D15 1.12887 -0.00011 0.00000 -0.00731 -0.00722 1.12165 D16 -1.06209 -0.00013 0.00000 -0.00759 -0.00768 -1.06977 D17 1.03436 -0.00031 0.00000 -0.00702 -0.00711 1.02725 D18 3.13385 -0.00013 0.00000 -0.00741 -0.00750 3.12635 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.072793 0.001800 NO RMS Displacement 0.019943 0.001200 NO Predicted change in Energy=-2.149369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680994 -0.071936 1.871589 2 6 0 -0.004449 0.016212 1.014783 3 6 0 1.400729 -0.548381 1.326798 4 6 0 2.538222 0.380885 0.888106 5 1 0 2.472169 1.347877 1.401410 6 1 0 3.520683 -0.051031 1.112119 7 1 0 2.499230 0.576960 -0.190912 8 1 0 1.524351 -1.531138 0.855051 9 1 0 0.049130 1.085639 0.775517 10 1 0 -0.471694 -0.481376 0.158355 11 1 0 1.494945 -0.723872 2.406285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095263 0.000000 3 C 2.203944 1.546171 0.000000 4 C 3.396415 2.571810 1.532930 0.000000 5 H 3.489896 2.838388 2.179299 1.096776 0.000000 6 H 4.269816 3.527117 2.188070 1.096341 1.772009 7 H 3.845621 2.834880 2.185529 1.097381 1.769332 8 H 2.833050 2.181063 1.097105 2.164453 3.079869 9 H 1.753407 1.097175 2.191062 2.589389 2.516273 10 H 1.773871 1.095163 2.208103 3.214906 3.682076 11 H 2.333588 2.175359 1.097710 2.147971 2.501376 6 7 8 9 10 6 H 0.000000 7 H 1.770772 0.000000 8 H 2.498428 2.547254 0.000000 9 H 3.668379 2.682486 3.005017 0.000000 10 H 4.127220 3.173082 2.360420 1.762862 0.000000 11 H 2.496236 3.073464 1.748963 2.832687 2.996609 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3986425 8.2612391 7.3294495 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0221500766 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001556 0.008201 0.004602 Rot= 1.000000 0.000184 0.000055 0.000623 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139919604 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000821458 -0.002533982 -0.000836626 2 6 0.001183208 0.002813524 0.000443517 3 6 -0.000440485 0.000691541 0.002335703 4 6 0.000027570 -0.000964622 -0.001894643 5 1 0.000012001 0.000039920 -0.000006967 6 1 0.000002368 -0.000022870 0.000047518 7 1 0.000015654 0.000031127 0.000037059 8 1 0.000046941 0.000021732 -0.000085306 9 1 0.000008745 0.000028579 -0.000076516 10 1 0.000020183 -0.000057112 0.000077938 11 1 -0.000054726 -0.000047837 -0.000041676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813524 RMS 0.000921095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043683 RMS 0.000492328 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.15D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.3673D+00 5.0018D-01 Trust test= 1.02D+00 RLast= 1.67D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.01222 0.04109 0.04276 0.05242 Eigenvalues --- 0.05314 0.05426 0.07669 0.10353 0.12399 Eigenvalues --- 0.13175 0.14349 0.15159 0.15778 0.16434 Eigenvalues --- 0.22038 0.29268 0.30768 0.33509 0.33578 Eigenvalues --- 0.33878 0.34067 0.34165 0.34255 0.34939 Eigenvalues --- 0.352201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.00767114D-07 EMin= 2.87392471D-03 Quartic linear search produced a step of 0.05292. Iteration 1 RMS(Cart)= 0.00147615 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06975 0.00006 -0.00002 0.00017 0.00015 2.06989 R2 2.92184 -0.00018 0.00016 -0.00073 -0.00057 2.92127 R3 2.07336 0.00004 -0.00002 0.00006 0.00004 2.07340 R4 2.06956 -0.00004 -0.00000 -0.00004 -0.00004 2.06952 R5 2.89682 0.00001 0.00000 0.00001 0.00001 2.89683 R6 2.07323 0.00002 -0.00001 0.00013 0.00011 2.07334 R7 2.07437 -0.00004 -0.00001 -0.00015 -0.00016 2.07421 R8 2.07261 0.00003 -0.00000 0.00013 0.00013 2.07274 R9 2.07178 0.00002 -0.00000 0.00007 0.00007 2.07186 R10 2.07375 -0.00003 0.00000 -0.00012 -0.00012 2.07363 A1 1.95425 -0.00005 0.00001 -0.00035 -0.00035 1.95390 A2 1.85376 0.00079 0.00130 0.00013 0.00142 1.85518 A3 1.88772 -0.00069 -0.00126 0.00005 -0.00123 1.88650 A4 1.93430 0.00043 0.00071 0.00023 0.00093 1.93523 A5 1.96020 -0.00046 -0.00063 -0.00020 -0.00083 1.95938 A6 1.86832 0.00003 -0.00002 0.00017 0.00015 1.86848 A7 1.97715 0.00012 -0.00001 0.00075 0.00073 1.97788 A8 1.92062 0.00002 0.00006 -0.00043 -0.00038 1.92023 A9 1.91222 -0.00008 0.00004 0.00020 0.00023 1.91245 A10 1.91384 -0.00081 -0.00125 -0.00027 -0.00152 1.91232 A11 1.89089 0.00074 0.00124 -0.00039 0.00085 1.89174 A12 1.84416 0.00002 -0.00004 0.00010 0.00007 1.84423 A13 1.93461 0.00003 0.00001 0.00042 0.00043 1.93505 A14 1.94729 -0.00006 0.00003 -0.00055 -0.00052 1.94678 A15 1.94264 0.00006 -0.00006 0.00033 0.00027 1.94291 A16 1.88145 0.00000 0.00000 -0.00021 -0.00021 1.88124 A17 1.87602 -0.00004 0.00002 -0.00025 -0.00023 1.87579 A18 1.87878 0.00002 -0.00000 0.00025 0.00025 1.87903 D1 -2.32478 -0.00204 -0.00000 0.00000 0.00000 -2.32478 D2 1.80911 -0.00109 0.00160 0.00014 0.00174 1.81086 D3 -0.21130 -0.00107 0.00160 0.00015 0.00175 -0.20955 D4 -0.25836 -0.00080 0.00208 0.00009 0.00218 -0.25619 D5 -2.40765 0.00016 0.00368 0.00023 0.00392 -2.40373 D6 1.85512 0.00017 0.00368 0.00024 0.00393 1.85904 D7 1.83043 -0.00077 0.00213 0.00034 0.00246 1.83289 D8 -0.31887 0.00018 0.00373 0.00048 0.00420 -0.31466 D9 -2.33928 0.00019 0.00372 0.00049 0.00421 -2.33507 D10 1.05570 0.00034 0.00050 -0.00175 -0.00125 1.05445 D11 -3.13047 0.00032 0.00053 -0.00210 -0.00157 -3.13204 D12 -1.03137 0.00033 0.00051 -0.00194 -0.00143 -1.03280 D13 -3.07446 -0.00016 -0.00039 -0.00198 -0.00237 -3.07684 D14 -0.97745 -0.00018 -0.00036 -0.00233 -0.00269 -0.98014 D15 1.12165 -0.00017 -0.00038 -0.00217 -0.00255 1.11911 D16 -1.06977 -0.00016 -0.00041 -0.00222 -0.00263 -1.07240 D17 1.02725 -0.00018 -0.00038 -0.00257 -0.00295 1.02430 D18 3.12635 -0.00017 -0.00040 -0.00241 -0.00281 3.12355 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004045 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-8.384820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680636 -0.071867 1.872482 2 6 0 -0.004577 0.016737 1.015239 3 6 0 1.400454 -0.547735 1.326629 4 6 0 2.538509 0.380999 0.888251 5 1 0 2.472652 1.348541 1.400692 6 1 0 3.520472 -0.051326 1.113840 7 1 0 2.500766 0.576417 -0.190867 8 1 0 1.524270 -1.529586 0.852910 9 1 0 0.048123 1.085775 0.773959 10 1 0 -0.472310 -0.482841 0.160266 11 1 0 1.494599 -0.725274 2.405700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095341 0.000000 3 C 2.203485 1.545867 0.000000 4 C 3.396571 2.572178 1.532936 0.000000 5 H 3.490468 2.838826 2.179668 1.096845 0.000000 6 H 4.269107 3.527085 2.187733 1.096379 1.771959 7 H 3.846946 2.836313 2.185679 1.097318 1.769187 8 H 2.833034 2.180559 1.097164 2.163392 3.079465 9 H 1.754417 1.097195 2.191483 2.590713 2.517971 10 H 1.773128 1.095140 2.207229 3.215776 3.683126 11 H 2.333005 2.175199 1.097624 2.148544 2.503465 6 7 8 9 10 6 H 0.000000 7 H 1.770910 0.000000 8 H 2.497630 2.545243 0.000000 9 H 3.669568 2.684360 3.004223 0.000000 10 H 4.127689 3.175610 2.358339 1.762960 0.000000 11 H 2.495450 3.073911 1.748986 2.834567 2.994909 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4171031 8.2588807 7.3283621 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0225563412 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000130 0.000749 0.000272 Rot= 1.000000 -0.000018 -0.000023 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139920456 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000767345 -0.002362206 -0.000841588 2 6 0.000986071 0.002655747 0.000392241 3 6 -0.000260377 0.000560423 0.002140022 4 6 0.000044897 -0.000856274 -0.001700604 5 1 -0.000000135 0.000005111 -0.000001062 6 1 -0.000005066 -0.000001423 0.000002969 7 1 -0.000002324 0.000004835 0.000002791 8 1 0.000001483 -0.000003965 -0.000001871 9 1 -0.000002343 -0.000000064 0.000004455 10 1 0.000004066 -0.000000869 0.000004607 11 1 0.000001073 -0.000001314 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655747 RMS 0.000846478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905960 RMS 0.000457021 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 64 out of 101 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= -8.52D-07 DEPred=-8.38D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.19D-02 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00289 0.01217 0.04116 0.04276 0.05230 Eigenvalues --- 0.05317 0.05425 0.07659 0.10372 0.12407 Eigenvalues --- 0.13175 0.14247 0.15146 0.15752 0.16412 Eigenvalues --- 0.21978 0.29264 0.30743 0.33502 0.33551 Eigenvalues --- 0.33876 0.34037 0.34157 0.34251 0.34942 Eigenvalues --- 0.352191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14126561D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99564 0.00436 Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06989 0.00001 -0.00000 0.00002 0.00002 2.06991 R2 2.92127 -0.00001 0.00000 -0.00003 -0.00003 2.92124 R3 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 R4 2.06952 -0.00000 0.00000 -0.00002 -0.00001 2.06950 R5 2.89683 -0.00000 -0.00000 -0.00000 -0.00000 2.89683 R6 2.07334 0.00000 -0.00000 0.00002 0.00001 2.07336 R7 2.07421 -0.00000 0.00000 -0.00001 -0.00000 2.07420 R8 2.07274 0.00000 -0.00000 0.00001 0.00001 2.07275 R9 2.07186 -0.00000 -0.00000 -0.00001 -0.00001 2.07185 R10 2.07363 -0.00000 0.00000 -0.00001 -0.00001 2.07362 A1 1.95390 -0.00001 0.00000 0.00001 0.00001 1.95391 A2 1.85518 0.00070 -0.00001 -0.00004 -0.00004 1.85514 A3 1.88650 -0.00067 0.00001 -0.00000 0.00000 1.88650 A4 1.93523 0.00038 -0.00000 0.00003 0.00002 1.93525 A5 1.95938 -0.00038 0.00000 -0.00003 -0.00002 1.95935 A6 1.86848 0.00001 -0.00000 0.00003 0.00003 1.86851 A7 1.97788 0.00001 -0.00000 0.00004 0.00004 1.97792 A8 1.92023 0.00002 0.00000 -0.00001 -0.00001 1.92023 A9 1.91245 -0.00002 -0.00000 0.00003 0.00002 1.91248 A10 1.91232 -0.00069 0.00001 -0.00004 -0.00003 1.91229 A11 1.89174 0.00069 -0.00000 -0.00000 -0.00001 1.89173 A12 1.84423 -0.00000 -0.00000 -0.00002 -0.00002 1.84421 A13 1.93505 0.00000 -0.00000 0.00002 0.00001 1.93506 A14 1.94678 -0.00001 0.00000 -0.00004 -0.00004 1.94674 A15 1.94291 0.00000 -0.00000 0.00002 0.00002 1.94293 A16 1.88124 0.00000 0.00000 0.00000 0.00001 1.88125 A17 1.87579 -0.00000 0.00000 -0.00004 -0.00004 1.87575 A18 1.87903 0.00000 -0.00000 0.00005 0.00004 1.87907 D1 -2.32478 -0.00191 -0.00000 0.00000 0.00000 -2.32478 D2 1.81086 -0.00103 -0.00001 0.00003 0.00002 1.81088 D3 -0.20955 -0.00103 -0.00001 0.00004 0.00003 -0.20952 D4 -0.25619 -0.00077 -0.00001 -0.00002 -0.00003 -0.25622 D5 -2.40373 0.00010 -0.00002 0.00001 -0.00001 -2.40374 D6 1.85904 0.00011 -0.00002 0.00002 0.00000 1.85904 D7 1.83289 -0.00076 -0.00001 0.00002 0.00001 1.83290 D8 -0.31466 0.00012 -0.00002 0.00005 0.00003 -0.31463 D9 -2.33507 0.00012 -0.00002 0.00006 0.00004 -2.33503 D10 1.05445 0.00032 0.00001 0.00006 0.00007 1.05451 D11 -3.13204 0.00032 0.00001 0.00005 0.00006 -3.13198 D12 -1.03280 0.00032 0.00001 0.00009 0.00010 -1.03270 D13 -3.07684 -0.00016 0.00001 0.00005 0.00006 -3.07677 D14 -0.98014 -0.00016 0.00001 0.00004 0.00005 -0.98009 D15 1.11911 -0.00016 0.00001 0.00008 0.00009 1.11920 D16 -1.07240 -0.00016 0.00001 0.00000 0.00002 -1.07238 D17 1.02430 -0.00016 0.00001 -0.00001 0.00001 1.02431 D18 3.12355 -0.00015 0.00001 0.00004 0.00005 3.12360 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.193699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5459 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0972 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.95 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.294 -DE/DX = 0.0007 ! ! A3 A(1,2,10) 108.0883 -DE/DX = -0.0007 ! ! A4 A(3,2,9) 110.8805 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 112.2639 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.0559 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3243 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0212 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5755 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.5679 -DE/DX = -0.0007 ! ! A11 A(4,3,11) 108.3885 -DE/DX = 0.0007 ! ! A12 A(8,3,11) 105.6666 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8701 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5421 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3207 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7873 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4749 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6605 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -133.2002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,8) 103.7544 -DE/DX = -0.001 ! ! D3 D(1,2,3,11) -12.0066 -DE/DX = -0.001 ! ! D4 D(9,2,3,4) -14.6783 -DE/DX = -0.0008 ! ! D5 D(9,2,3,8) -137.7238 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 106.5153 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 105.0167 -DE/DX = -0.0008 ! ! D8 D(10,2,3,8) -18.0287 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -133.7897 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.4153 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.4528 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.1748 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.2897 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.1577 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.1202 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.4439 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 58.688 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 178.966 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645509 RMS(Int)= 0.00730609 Iteration 2 RMS(Cart)= 0.00005628 RMS(Int)= 0.00730591 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00730591 Iteration 1 RMS(Cart)= 0.00401653 RMS(Int)= 0.00454309 Iteration 2 RMS(Cart)= 0.00249873 RMS(Int)= 0.00504899 Iteration 3 RMS(Cart)= 0.00155416 RMS(Int)= 0.00577969 Iteration 4 RMS(Cart)= 0.00096653 RMS(Int)= 0.00634173 Iteration 5 RMS(Cart)= 0.00060104 RMS(Int)= 0.00672202 Iteration 6 RMS(Cart)= 0.00037373 RMS(Int)= 0.00696831 Iteration 7 RMS(Cart)= 0.00023239 RMS(Int)= 0.00712484 Iteration 8 RMS(Cart)= 0.00014449 RMS(Int)= 0.00722338 Iteration 9 RMS(Cart)= 0.00008984 RMS(Int)= 0.00728510 Iteration 10 RMS(Cart)= 0.00005586 RMS(Int)= 0.00732364 Iteration 11 RMS(Cart)= 0.00003473 RMS(Int)= 0.00734767 Iteration 12 RMS(Cart)= 0.00002160 RMS(Int)= 0.00736264 Iteration 13 RMS(Cart)= 0.00001343 RMS(Int)= 0.00737195 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00737775 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00738135 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00738359 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00738499 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00738585 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00738639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664251 -0.040073 1.884034 2 6 0 -0.005705 0.006858 1.009895 3 6 0 1.401119 -0.556841 1.314457 4 6 0 2.535852 0.383488 0.892453 5 1 0 2.459127 1.346357 1.412164 6 1 0 3.519096 -0.043702 1.122193 7 1 0 2.505038 0.587436 -0.185308 8 1 0 1.518096 -1.543711 0.849479 9 1 0 0.059690 1.073706 0.762084 10 1 0 -0.491066 -0.490193 0.163304 11 1 0 1.505325 -0.723485 2.394347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095447 0.000000 3 C 2.203910 1.545855 0.000000 4 C 3.376877 2.571995 1.532947 0.000000 5 H 3.449687 2.833985 2.179699 1.096860 0.000000 6 H 4.252153 3.526952 2.187716 1.096376 1.771971 7 H 3.836709 2.840671 2.185704 1.097320 1.769176 8 H 2.844973 2.179901 1.097178 2.179856 3.091059 9 H 1.738784 1.097202 2.182483 2.573864 2.500847 10 H 1.787040 1.095148 2.215842 3.233761 3.692722 11 H 2.331208 2.175619 1.097631 2.131446 2.481666 6 7 8 9 10 6 H 0.000000 7 H 1.770933 0.000000 8 H 2.515631 2.566442 0.000000 9 H 3.653185 2.667159 2.997576 0.000000 10 H 4.147314 3.203038 2.370120 1.762853 0.000000 11 H 2.477045 3.061464 1.749158 2.825604 3.002924 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3775601 8.2637351 7.3357019 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0349121074 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.00D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000922 -0.004459 -0.007313 Rot= 0.999998 -0.001498 0.000534 -0.000913 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139413806 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001652793 -0.004783444 -0.001545720 2 6 0.002218116 0.006767905 0.001764874 3 6 -0.000649554 0.001080678 0.004818149 4 6 0.000245291 -0.001995180 -0.004169219 5 1 -0.000289761 -0.000265669 0.000111581 6 1 0.000012069 -0.000012203 0.000004553 7 1 0.000293201 0.000254632 -0.000102817 8 1 0.001528824 0.000828719 -0.000737987 9 1 -0.000010090 0.000198272 -0.001607120 10 1 -0.000200208 -0.000721684 0.001248892 11 1 -0.001495094 -0.001352024 0.000214813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767905 RMS 0.002065731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004192890 RMS 0.001138926 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.01216 0.04098 0.04297 0.05247 Eigenvalues --- 0.05317 0.05428 0.07660 0.10349 0.12413 Eigenvalues --- 0.13180 0.14244 0.15130 0.15740 0.16409 Eigenvalues --- 0.21991 0.29267 0.30724 0.33503 0.33552 Eigenvalues --- 0.33876 0.34037 0.34157 0.34251 0.34941 Eigenvalues --- 0.352171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.32771045D-04 EMin= 2.88874679D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02064133 RMS(Int)= 0.00042194 Iteration 2 RMS(Cart)= 0.00038725 RMS(Int)= 0.00009244 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009244 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07009 -0.00003 0.00000 -0.00004 -0.00004 2.07006 R2 2.92124 0.00024 0.00000 0.00181 0.00181 2.92305 R3 2.07341 0.00055 0.00000 -0.00036 -0.00036 2.07305 R4 2.06953 -0.00055 0.00000 -0.00027 -0.00027 2.06926 R5 2.89685 0.00010 0.00000 0.00000 0.00000 2.89685 R6 2.07337 -0.00027 0.00000 0.00001 0.00001 2.07338 R7 2.07422 0.00027 0.00000 -0.00028 -0.00028 2.07394 R8 2.07277 -0.00016 0.00000 0.00018 0.00018 2.07295 R9 2.07185 0.00002 0.00000 -0.00011 -0.00011 2.07174 R10 2.07363 0.00014 0.00000 -0.00013 -0.00013 2.07350 A1 1.95440 0.00009 0.00000 0.00057 0.00031 1.95471 A2 1.83145 0.00173 0.00000 0.02458 0.02436 1.85581 A3 1.90815 -0.00159 0.00000 -0.02429 -0.02453 1.88362 A4 1.92284 0.00129 0.00000 0.01435 0.01427 1.93711 A5 1.97157 -0.00122 0.00000 -0.01256 -0.01266 1.95892 A6 1.86829 -0.00008 0.00000 0.00005 0.00012 1.86841 A7 1.97767 0.00021 0.00000 0.00096 0.00081 1.97847 A8 1.91933 0.00107 0.00000 0.00083 0.00068 1.92001 A9 1.91303 -0.00110 0.00000 0.00147 0.00131 1.91434 A10 1.93495 -0.00261 0.00000 -0.02496 -0.02493 1.91002 A11 1.86888 0.00252 0.00000 0.02345 0.02345 1.89234 A12 1.84447 -0.00008 0.00000 -0.00103 -0.00086 1.84361 A13 1.93506 -0.00066 0.00000 0.00073 0.00073 1.93579 A14 1.94674 -0.00001 0.00000 -0.00035 -0.00035 1.94639 A15 1.94293 0.00067 0.00000 -0.00058 -0.00058 1.94235 A16 1.88125 0.00022 0.00000 -0.00010 -0.00010 1.88115 A17 1.87575 0.00000 0.00000 -0.00048 -0.00048 1.87527 A18 1.87907 -0.00021 0.00000 0.00078 0.00078 1.87985 D1 -2.26195 -0.00419 0.00000 0.00000 -0.00000 -2.26195 D2 1.84490 -0.00174 0.00000 0.03151 0.03153 1.87643 D3 -0.17562 -0.00163 0.00000 0.03143 0.03143 -0.14419 D4 -0.23073 -0.00118 0.00000 0.03989 0.03996 -0.19077 D5 -2.40706 0.00127 0.00000 0.07140 0.07149 -2.33557 D6 1.85561 0.00138 0.00000 0.07132 0.07139 1.92699 D7 1.85768 -0.00119 0.00000 0.04161 0.04153 1.89921 D8 -0.31866 0.00125 0.00000 0.07313 0.07306 -0.24559 D9 -2.33917 0.00137 0.00000 0.07304 0.07296 -2.26621 D10 1.04404 0.00038 0.00000 0.00919 0.00918 1.05322 D11 3.14072 0.00020 0.00000 0.00932 0.00932 -3.13314 D12 -1.04318 0.00037 0.00000 0.00968 0.00968 -1.03350 D13 -3.07129 -0.00008 0.00000 -0.00847 -0.00837 -3.07965 D14 -0.97460 -0.00026 0.00000 -0.00833 -0.00823 -0.98283 D15 1.12469 -0.00008 0.00000 -0.00797 -0.00787 1.11681 D16 -1.06740 -0.00010 0.00000 -0.00936 -0.00946 -1.07685 D17 1.02929 -0.00028 0.00000 -0.00922 -0.00932 1.01997 D18 3.12858 -0.00010 0.00000 -0.00886 -0.00896 3.11962 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.073889 0.001800 NO RMS Displacement 0.020623 0.001200 NO Predicted change in Energy=-2.228557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664337 -0.027180 1.887348 2 6 0 -0.005206 0.016604 1.013513 3 6 0 1.400850 -0.550917 1.319386 4 6 0 2.539113 0.384880 0.896809 5 1 0 2.471452 1.345668 1.421807 6 1 0 3.520677 -0.049811 1.119271 7 1 0 2.503331 0.594937 -0.179551 8 1 0 1.527539 -1.524370 0.829333 9 1 0 0.052079 1.072892 0.722983 10 1 0 -0.497520 -0.515845 0.193048 11 1 0 1.494344 -0.747017 2.395152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095426 0.000000 3 C 2.204967 1.546813 0.000000 4 C 3.378321 2.573481 1.532949 0.000000 5 H 3.454651 2.840237 2.180302 1.096957 0.000000 6 H 4.254973 3.528093 2.187423 1.096318 1.771938 7 H 3.833174 2.837363 2.185237 1.097249 1.768887 8 H 2.857498 2.181245 1.097184 2.161729 3.078818 9 H 1.754752 1.097010 2.193544 2.586294 2.533008 10 H 1.771235 1.095006 2.207641 3.244646 3.713472 11 H 2.331509 2.177313 1.097483 2.148899 2.506287 6 7 8 9 10 6 H 0.000000 7 H 1.771336 0.000000 8 H 2.496195 2.541945 0.000000 9 H 3.667244 2.655493 2.988990 0.000000 10 H 4.149817 3.221456 2.350074 1.762661 0.000000 11 H 2.493992 3.073759 1.748476 2.861528 2.978293 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4236236 8.2511905 7.3216603 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0051717017 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001707 0.008664 0.004227 Rot= 1.000000 0.000198 0.000089 0.000660 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139638913 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000593952 -0.002037943 -0.000616215 2 6 0.000814395 0.002353221 0.000388360 3 6 -0.000187113 0.000358748 0.001787557 4 6 -0.000040004 -0.000561562 -0.001378114 5 1 0.000005219 -0.000040094 0.000010817 6 1 0.000048564 0.000016125 -0.000021383 7 1 0.000029672 -0.000051037 -0.000019284 8 1 0.000001128 0.000056029 -0.000035882 9 1 0.000065057 -0.000003277 -0.000124803 10 1 -0.000047298 -0.000051883 -0.000010915 11 1 -0.000095668 -0.000038328 0.000019863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353221 RMS 0.000714814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582614 RMS 0.000381419 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.23D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.3673D+00 5.1641D-01 Trust test= 1.01D+00 RLast= 1.72D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.01210 0.04109 0.04268 0.05224 Eigenvalues --- 0.05317 0.05424 0.07658 0.10321 0.12407 Eigenvalues --- 0.13175 0.14252 0.15154 0.15742 0.16439 Eigenvalues --- 0.21978 0.29265 0.30751 0.33508 0.33557 Eigenvalues --- 0.33869 0.34037 0.34151 0.34251 0.34943 Eigenvalues --- 0.352221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.55072864D-07 EMin= 2.88634797D-03 Quartic linear search produced a step of 0.04438. Iteration 1 RMS(Cart)= 0.00112029 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07006 -0.00005 -0.00000 -0.00018 -0.00018 2.06987 R2 2.92305 -0.00005 0.00008 0.00001 0.00009 2.92314 R3 2.07305 0.00003 -0.00002 -0.00001 -0.00003 2.07302 R4 2.06926 0.00005 -0.00001 0.00025 0.00023 2.06950 R5 2.89685 0.00003 0.00000 0.00005 0.00005 2.89690 R6 2.07338 -0.00003 0.00000 -0.00009 -0.00008 2.07329 R7 2.07394 0.00002 -0.00001 0.00001 -0.00000 2.07394 R8 2.07295 -0.00003 0.00001 -0.00008 -0.00007 2.07287 R9 2.07174 0.00003 -0.00000 0.00009 0.00009 2.07183 R10 2.07350 0.00001 -0.00001 0.00002 0.00002 2.07352 A1 1.95471 -0.00009 0.00001 -0.00055 -0.00055 1.95416 A2 1.85581 0.00069 0.00108 0.00098 0.00205 1.85786 A3 1.88362 -0.00054 -0.00109 0.00001 -0.00108 1.88253 A4 1.93711 0.00026 0.00063 -0.00037 0.00026 1.93738 A5 1.95892 -0.00029 -0.00056 0.00014 -0.00043 1.95849 A6 1.86841 0.00000 0.00001 -0.00016 -0.00015 1.86826 A7 1.97847 -0.00003 0.00004 -0.00027 -0.00024 1.97823 A8 1.92001 0.00004 0.00003 -0.00028 -0.00026 1.91975 A9 1.91434 -0.00007 0.00006 -0.00040 -0.00034 1.91400 A10 1.91002 -0.00056 -0.00111 0.00048 -0.00063 1.90939 A11 1.89234 0.00064 0.00104 0.00021 0.00125 1.89359 A12 1.84361 0.00000 -0.00004 0.00031 0.00028 1.84388 A13 1.93579 -0.00002 0.00003 0.00009 0.00013 1.93592 A14 1.94639 0.00006 -0.00002 0.00038 0.00036 1.94675 A15 1.94235 -0.00002 -0.00003 -0.00034 -0.00037 1.94199 A16 1.88115 -0.00002 -0.00000 -0.00011 -0.00012 1.88103 A17 1.87527 0.00004 -0.00002 0.00042 0.00040 1.87568 A18 1.87985 -0.00004 0.00003 -0.00044 -0.00041 1.87944 D1 -2.26195 -0.00158 -0.00000 0.00000 0.00000 -2.26195 D2 1.87643 -0.00085 0.00140 -0.00022 0.00118 1.87761 D3 -0.14419 -0.00084 0.00139 -0.00020 0.00119 -0.14300 D4 -0.19077 -0.00059 0.00177 0.00064 0.00241 -0.18835 D5 -2.33557 0.00014 0.00317 0.00042 0.00359 -2.33198 D6 1.92699 0.00015 0.00317 0.00044 0.00361 1.93060 D7 1.89921 -0.00060 0.00184 0.00028 0.00212 1.90133 D8 -0.24559 0.00013 0.00324 0.00006 0.00330 -0.24230 D9 -2.26621 0.00014 0.00324 0.00008 0.00331 -2.26290 D10 1.05322 0.00025 0.00041 -0.00182 -0.00141 1.05181 D11 -3.13314 0.00025 0.00041 -0.00165 -0.00123 -3.13437 D12 -1.03350 0.00023 0.00043 -0.00219 -0.00176 -1.03525 D13 -3.07965 -0.00015 -0.00037 -0.00201 -0.00238 -3.08203 D14 -0.98283 -0.00014 -0.00037 -0.00184 -0.00220 -0.98503 D15 1.11681 -0.00017 -0.00035 -0.00238 -0.00273 1.11409 D16 -1.07685 -0.00010 -0.00042 -0.00128 -0.00171 -1.07856 D17 1.01997 -0.00009 -0.00041 -0.00111 -0.00153 1.01844 D18 3.11962 -0.00012 -0.00040 -0.00165 -0.00205 3.11756 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002924 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-6.729914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.663676 -0.027049 1.887989 2 6 0 -0.005087 0.017211 1.013890 3 6 0 1.400864 -0.550891 1.319403 4 6 0 2.539148 0.385038 0.897083 5 1 0 2.470940 1.346109 1.421410 6 1 0 3.520913 -0.048998 1.120166 7 1 0 2.503929 0.593966 -0.179524 8 1 0 1.527408 -1.523526 0.827792 9 1 0 0.052446 1.072950 0.721477 10 1 0 -0.498155 -0.516403 0.194469 11 1 0 1.493591 -0.748565 2.394946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095330 0.000000 3 C 2.204547 1.546861 0.000000 4 C 3.377838 2.573339 1.532973 0.000000 5 H 3.453850 2.839499 2.180384 1.096918 0.000000 6 H 4.254506 3.528223 2.187738 1.096365 1.771867 7 H 3.833274 2.837613 2.185002 1.097257 1.769123 8 H 2.857326 2.181065 1.097139 2.161258 3.078545 9 H 1.756012 1.096996 2.193765 2.586068 2.532516 10 H 1.770558 1.095130 2.207474 3.245223 3.713470 11 H 2.330535 2.177101 1.097482 2.149846 2.508115 6 7 8 9 10 6 H 0.000000 7 H 1.771117 0.000000 8 H 2.496753 2.540089 0.000000 9 H 3.667149 2.655371 2.988060 0.000000 10 H 4.150698 3.222623 2.349106 1.762652 0.000000 11 H 2.494893 3.074259 1.748623 2.862746 2.977088 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4217358 8.2518078 7.3218419 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0053373905 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000009 0.000606 0.000315 Rot= 1.000000 -0.000036 -0.000014 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139639599 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000616541 -0.001835989 -0.000563492 2 6 0.000788994 0.002079740 0.000209436 3 6 -0.000204334 0.000377212 0.001674144 4 6 0.000010445 -0.000606542 -0.001309562 5 1 0.000002728 -0.000009021 0.000001390 6 1 0.000010441 -0.000001860 -0.000002202 7 1 0.000004417 -0.000007102 -0.000000070 8 1 0.000000416 0.000001594 0.000001844 9 1 0.000001769 0.000001084 -0.000006225 10 1 0.000001108 0.000000888 -0.000006016 11 1 0.000000558 -0.000000003 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079740 RMS 0.000654363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463241 RMS 0.000350844 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.86D-07 DEPred=-6.73D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00290 0.01213 0.04114 0.04260 0.05160 Eigenvalues --- 0.05300 0.05426 0.07670 0.10340 0.12399 Eigenvalues --- 0.13187 0.14151 0.15154 0.15735 0.16440 Eigenvalues --- 0.21966 0.29283 0.30759 0.33489 0.33547 Eigenvalues --- 0.33837 0.33959 0.34147 0.34266 0.34941 Eigenvalues --- 0.352141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.61983393D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00160 -0.00160 Iteration 1 RMS(Cart)= 0.00004798 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06987 -0.00000 -0.00000 -0.00002 -0.00002 2.06986 R2 2.92314 0.00000 0.00000 0.00002 0.00002 2.92316 R3 2.07302 0.00000 -0.00000 0.00001 0.00001 2.07303 R4 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R5 2.89690 0.00000 0.00000 0.00001 0.00001 2.89691 R6 2.07329 -0.00000 -0.00000 -0.00001 -0.00001 2.07328 R7 2.07394 0.00000 -0.00000 0.00000 0.00000 2.07394 R8 2.07287 -0.00001 -0.00000 -0.00002 -0.00002 2.07285 R9 2.07183 0.00001 0.00000 0.00003 0.00003 2.07186 R10 2.07352 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A1 1.95416 -0.00001 -0.00000 0.00003 0.00003 1.95419 A2 1.85786 0.00054 0.00000 0.00005 0.00005 1.85792 A3 1.88253 -0.00051 -0.00000 0.00003 0.00002 1.88256 A4 1.93738 0.00029 0.00000 -0.00002 -0.00002 1.93736 A5 1.95849 -0.00029 -0.00000 -0.00004 -0.00004 1.95845 A6 1.86826 0.00000 -0.00000 -0.00005 -0.00005 1.86822 A7 1.97823 -0.00001 -0.00000 -0.00007 -0.00007 1.97816 A8 1.91975 0.00002 -0.00000 0.00002 0.00002 1.91978 A9 1.91400 -0.00001 -0.00000 0.00001 0.00001 1.91401 A10 1.90939 -0.00052 -0.00000 0.00002 0.00002 1.90941 A11 1.89359 0.00053 0.00000 0.00001 0.00001 1.89360 A12 1.84388 -0.00000 0.00000 0.00001 0.00001 1.84389 A13 1.93592 -0.00000 0.00000 0.00000 0.00000 1.93592 A14 1.94675 0.00000 0.00000 0.00002 0.00002 1.94678 A15 1.94199 -0.00000 -0.00000 -0.00002 -0.00002 1.94197 A16 1.88103 -0.00000 -0.00000 -0.00002 -0.00002 1.88101 A17 1.87568 0.00000 0.00000 0.00007 0.00007 1.87575 A18 1.87944 -0.00000 -0.00000 -0.00007 -0.00007 1.87938 D1 -2.26195 -0.00146 0.00000 0.00000 0.00000 -2.26195 D2 1.87761 -0.00079 0.00000 0.00000 0.00000 1.87761 D3 -0.14300 -0.00079 0.00000 -0.00003 -0.00003 -0.14302 D4 -0.18835 -0.00059 0.00000 0.00007 0.00007 -0.18828 D5 -2.33198 0.00009 0.00001 0.00007 0.00008 -2.33190 D6 1.93060 0.00008 0.00001 0.00004 0.00005 1.93065 D7 1.90133 -0.00058 0.00000 -0.00003 -0.00002 1.90130 D8 -0.24230 0.00009 0.00001 -0.00003 -0.00002 -0.24232 D9 -2.26290 0.00009 0.00001 -0.00005 -0.00005 -2.26295 D10 1.05181 0.00025 -0.00000 0.00004 0.00004 1.05185 D11 -3.13437 0.00024 -0.00000 0.00005 0.00004 -3.13433 D12 -1.03525 0.00024 -0.00000 -0.00003 -0.00004 -1.03529 D13 -3.08203 -0.00012 -0.00000 0.00004 0.00004 -3.08199 D14 -0.98503 -0.00012 -0.00000 0.00004 0.00004 -0.98499 D15 1.11409 -0.00013 -0.00000 -0.00003 -0.00004 1.11405 D16 -1.07856 -0.00012 -0.00000 0.00007 0.00007 -1.07849 D17 1.01844 -0.00012 -0.00000 0.00007 0.00007 1.01851 D18 3.11756 -0.00012 -0.00000 -0.00001 -0.00001 3.11755 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.904129D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R3 R(2,9) 1.097 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9652 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.4478 -DE/DX = 0.0005 ! ! A3 A(1,2,10) 107.8611 -DE/DX = -0.0005 ! ! A4 A(3,2,9) 111.0036 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 112.2131 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.0436 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3444 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9937 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6639 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.4 -DE/DX = -0.0005 ! ! A11 A(4,3,11) 108.4945 -DE/DX = 0.0005 ! ! A12 A(8,3,11) 105.6468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.92 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5407 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2676 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7749 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4684 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6841 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -129.6002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,8) 107.5792 -DE/DX = -0.0008 ! ! D3 D(1,2,3,11) -8.1931 -DE/DX = -0.0008 ! ! D4 D(9,2,3,4) -10.7919 -DE/DX = -0.0006 ! ! D5 D(9,2,3,8) -133.6125 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 110.6153 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 108.938 -DE/DX = -0.0006 ! ! D8 D(10,2,3,8) -13.8826 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -129.6548 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.2644 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.5864 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.3157 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -176.5875 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.4383 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.8325 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.7968 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.3524 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.6232 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644675 RMS(Int)= 0.00730570 Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00730552 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00730552 Iteration 1 RMS(Cart)= 0.00401093 RMS(Int)= 0.00454237 Iteration 2 RMS(Cart)= 0.00249501 RMS(Int)= 0.00504821 Iteration 3 RMS(Cart)= 0.00155170 RMS(Int)= 0.00577875 Iteration 4 RMS(Cart)= 0.00096491 RMS(Int)= 0.00634060 Iteration 5 RMS(Cart)= 0.00059997 RMS(Int)= 0.00672072 Iteration 6 RMS(Cart)= 0.00037304 RMS(Int)= 0.00696689 Iteration 7 RMS(Cart)= 0.00023193 RMS(Int)= 0.00712331 Iteration 8 RMS(Cart)= 0.00014420 RMS(Int)= 0.00722178 Iteration 9 RMS(Cart)= 0.00008965 RMS(Int)= 0.00728345 Iteration 10 RMS(Cart)= 0.00005574 RMS(Int)= 0.00732196 Iteration 11 RMS(Cart)= 0.00003465 RMS(Int)= 0.00734596 Iteration 12 RMS(Cart)= 0.00002154 RMS(Int)= 0.00736091 Iteration 13 RMS(Cart)= 0.00001339 RMS(Int)= 0.00737022 Iteration 14 RMS(Cart)= 0.00000833 RMS(Int)= 0.00737600 Iteration 15 RMS(Cart)= 0.00000518 RMS(Int)= 0.00737960 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00738184 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00738323 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738410 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.646300 0.004940 1.897974 2 6 0 -0.006272 0.007333 1.008988 3 6 0 1.401580 -0.559935 1.307274 4 6 0 2.536308 0.387501 0.901307 5 1 0 2.457275 1.343705 1.432951 6 1 0 3.519469 -0.041370 1.128286 7 1 0 2.507766 0.604969 -0.173809 8 1 0 1.521188 -1.537697 0.824168 9 1 0 0.063429 1.060469 0.709870 10 1 0 -0.516754 -0.523247 0.198277 11 1 0 1.504633 -0.746827 2.383816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095416 0.000000 3 C 2.204953 1.546872 0.000000 4 C 3.356887 2.573098 1.532988 0.000000 5 H 3.411849 2.834554 2.180397 1.096913 0.000000 6 H 4.236531 3.528094 2.187785 1.096382 1.771866 7 H 3.821054 2.841930 2.185007 1.097261 1.769169 8 H 2.868936 2.180461 1.097141 2.177799 3.090203 9 H 1.740531 1.097008 2.184777 2.569955 2.516658 10 H 1.784582 1.095153 2.216128 3.262652 3.722200 11 H 2.329745 2.177554 1.097492 2.132812 2.486362 6 7 8 9 10 6 H 0.000000 7 H 1.771086 0.000000 8 H 2.514877 2.561310 0.000000 9 H 3.651484 2.638779 2.981375 0.000000 10 H 4.169918 3.249467 2.360944 1.762525 0.000000 11 H 2.476608 3.061874 1.748785 2.854030 2.985393 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3791971 8.2573328 7.3293881 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0177742948 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.99D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000705 -0.004448 -0.006947 Rot= 0.999998 -0.001502 0.000497 -0.000918 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139207508 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001526092 -0.004261066 -0.001151558 2 6 0.002138582 0.006210328 0.001353003 3 6 -0.000646165 0.000866512 0.004439259 4 6 0.000206158 -0.001736041 -0.003791616 5 1 -0.000288126 -0.000265063 0.000108714 6 1 0.000009742 -0.000011561 0.000009462 7 1 0.000291246 0.000253406 -0.000098944 8 1 0.001513169 0.000852714 -0.000735216 9 1 -0.000037433 0.000124968 -0.001621483 10 1 -0.000177019 -0.000671529 0.001292800 11 1 -0.001484061 -0.001362668 0.000195578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006210328 RMS 0.001889934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738931 RMS 0.001042705 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01210 0.04097 0.04281 0.05170 Eigenvalues --- 0.05301 0.05429 0.07671 0.10325 0.12407 Eigenvalues --- 0.13191 0.14146 0.15142 0.15727 0.16435 Eigenvalues --- 0.21980 0.29285 0.30740 0.33489 0.33548 Eigenvalues --- 0.33838 0.33960 0.34147 0.34266 0.34940 Eigenvalues --- 0.352111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.40991691D-04 EMin= 2.89595167D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02070175 RMS(Int)= 0.00043128 Iteration 2 RMS(Cart)= 0.00039654 RMS(Int)= 0.00009512 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009512 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 -0.00003 0.00000 -0.00041 -0.00041 2.06962 R2 2.92316 0.00018 0.00000 0.00187 0.00187 2.92504 R3 2.07304 0.00056 0.00000 -0.00025 -0.00025 2.07279 R4 2.06954 -0.00055 0.00000 0.00009 0.00009 2.06963 R5 2.89693 0.00007 0.00000 0.00006 0.00006 2.89699 R6 2.07330 -0.00027 0.00000 -0.00022 -0.00022 2.07307 R7 2.07396 0.00028 0.00000 -0.00018 -0.00018 2.07378 R8 2.07287 -0.00016 0.00000 -0.00026 -0.00026 2.07260 R9 2.07186 0.00002 0.00000 0.00039 0.00039 2.07225 R10 2.07352 0.00014 0.00000 -0.00013 -0.00013 2.07339 A1 1.95463 0.00007 0.00000 0.00063 0.00037 1.95499 A2 1.83434 0.00156 0.00000 0.02617 0.02593 1.86027 A3 1.90431 -0.00144 0.00000 -0.02437 -0.02462 1.87969 A4 1.92496 0.00120 0.00000 0.01406 0.01397 1.93893 A5 1.97069 -0.00114 0.00000 -0.01316 -0.01326 1.95742 A6 1.86803 -0.00008 0.00000 -0.00072 -0.00065 1.86738 A7 1.97792 0.00016 0.00000 -0.00054 -0.00068 1.97724 A8 1.91891 0.00106 0.00000 0.00109 0.00092 1.91983 A9 1.91459 -0.00108 0.00000 0.00128 0.00113 1.91572 A10 1.93208 -0.00242 0.00000 -0.02453 -0.02451 1.90758 A11 1.87078 0.00236 0.00000 0.02397 0.02399 1.89477 A12 1.84411 -0.00008 0.00000 -0.00052 -0.00034 1.84377 A13 1.93592 -0.00066 0.00000 0.00079 0.00079 1.93671 A14 1.94678 -0.00001 0.00000 0.00032 0.00032 1.94710 A15 1.94197 0.00066 0.00000 -0.00103 -0.00103 1.94094 A16 1.88101 0.00022 0.00000 -0.00041 -0.00041 1.88060 A17 1.87575 0.00000 0.00000 0.00086 0.00086 1.87661 A18 1.87937 -0.00021 0.00000 -0.00053 -0.00053 1.87884 D1 -2.19912 -0.00374 0.00000 0.00000 0.00000 -2.19912 D2 1.91163 -0.00149 0.00000 0.03179 0.03181 1.94344 D3 -0.10912 -0.00139 0.00000 0.03105 0.03105 -0.07807 D4 -0.16283 -0.00099 0.00000 0.04187 0.04195 -0.12088 D5 -2.33526 0.00126 0.00000 0.07366 0.07376 -2.26150 D6 1.92718 0.00136 0.00000 0.07292 0.07299 2.00017 D7 1.92612 -0.00101 0.00000 0.04199 0.04190 1.96802 D8 -0.24631 0.00123 0.00000 0.07378 0.07371 -0.17260 D9 -2.26706 0.00134 0.00000 0.07304 0.07295 -2.19411 D10 1.04137 0.00031 0.00000 0.00868 0.00867 1.05004 D11 3.13837 0.00013 0.00000 0.00892 0.00891 -3.13591 D12 -1.04578 0.00031 0.00000 0.00776 0.00775 -1.03803 D13 -3.07653 -0.00005 0.00000 -0.00931 -0.00921 -3.08574 D14 -0.97954 -0.00023 0.00000 -0.00907 -0.00897 -0.98850 D15 1.11950 -0.00005 0.00000 -0.01023 -0.01013 1.10937 D16 -1.07347 -0.00007 0.00000 -0.00916 -0.00925 -1.08272 D17 1.02353 -0.00025 0.00000 -0.00892 -0.00901 1.01451 D18 3.12256 -0.00007 0.00000 -0.01008 -0.01017 3.11239 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.075123 0.001800 NO RMS Displacement 0.020684 0.001200 NO Predicted change in Energy=-2.270742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.645986 0.018386 1.900696 2 6 0 -0.005234 0.017585 1.012498 3 6 0 1.401329 -0.554735 1.312347 4 6 0 2.538958 0.389063 0.905903 5 1 0 2.468285 1.342866 1.442727 6 1 0 3.521341 -0.046040 1.125258 7 1 0 2.505816 0.611216 -0.168053 8 1 0 1.530527 -1.518230 0.803971 9 1 0 0.056624 1.057817 0.670116 10 1 0 -0.522430 -0.546925 0.229364 11 1 0 1.493092 -0.771162 2.384272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095198 0.000000 3 C 2.205928 1.547863 0.000000 4 C 3.357213 2.573377 1.533021 0.000000 5 H 3.415064 2.838972 2.180891 1.096774 0.000000 6 H 4.239348 3.528951 2.188202 1.096589 1.771658 7 H 3.816415 2.837511 2.184244 1.097193 1.769558 8 H 2.881181 2.181919 1.097023 2.159882 3.077868 9 H 1.757385 1.096875 2.195681 2.581629 2.548389 10 H 1.768670 1.095199 2.207659 3.271983 3.740044 11 H 2.330855 2.179189 1.097399 2.150705 2.511299 6 7 8 9 10 6 H 0.000000 7 H 1.770856 0.000000 8 H 2.496780 2.535855 0.000000 9 H 3.664685 2.626884 2.970913 0.000000 10 H 4.172002 3.266420 2.342699 1.762033 0.000000 11 H 2.494938 3.074239 1.748389 2.889106 2.959094 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4004175 8.2507238 7.3188816 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9934334800 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.001760 0.008887 0.004244 Rot= 1.000000 0.000157 0.000106 0.000675 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139436836 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000483849 -0.001370787 -0.000274987 2 6 0.000724616 0.001501840 -0.000055570 3 6 -0.000232478 0.000485432 0.001314809 4 6 0.000257767 -0.000691195 -0.001014403 5 1 -0.000024736 0.000107925 -0.000004877 6 1 -0.000112557 0.000023319 0.000031753 7 1 -0.000038374 0.000074709 0.000012806 8 1 0.000010652 0.000003849 -0.000083279 9 1 0.000031292 -0.000022136 -0.000008834 10 1 -0.000034997 -0.000058722 0.000097563 11 1 -0.000097336 -0.000054233 -0.000014981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501840 RMS 0.000511482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080801 RMS 0.000265086 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.27D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.3673D+00 5.2480D-01 Trust test= 1.01D+00 RLast= 1.75D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.01203 0.04107 0.04259 0.05163 Eigenvalues --- 0.05299 0.05427 0.07666 0.10288 0.12398 Eigenvalues --- 0.13186 0.14148 0.15155 0.15735 0.16446 Eigenvalues --- 0.21974 0.29284 0.30770 0.33482 0.33544 Eigenvalues --- 0.33876 0.33956 0.34153 0.34266 0.34940 Eigenvalues --- 0.352121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.70373378D-07 EMin= 2.89381190D-03 Quartic linear search produced a step of 0.04389. Iteration 1 RMS(Cart)= 0.00138318 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06962 0.00006 -0.00002 0.00020 0.00018 2.06981 R2 2.92504 -0.00015 0.00008 -0.00052 -0.00044 2.92460 R3 2.07279 -0.00002 -0.00001 -0.00012 -0.00013 2.07266 R4 2.06963 -0.00002 0.00000 -0.00001 -0.00001 2.06962 R5 2.89699 0.00002 0.00000 -0.00004 -0.00004 2.89695 R6 2.07307 0.00004 -0.00001 0.00018 0.00017 2.07324 R7 2.07378 -0.00001 -0.00001 -0.00009 -0.00009 2.07369 R8 2.07260 0.00009 -0.00001 0.00034 0.00033 2.07293 R9 2.07225 -0.00010 0.00002 -0.00033 -0.00032 2.07194 R10 2.07339 0.00000 -0.00001 -0.00002 -0.00002 2.07337 A1 1.95499 -0.00007 0.00002 -0.00072 -0.00071 1.95428 A2 1.86027 0.00044 0.00114 -0.00000 0.00113 1.86139 A3 1.87969 -0.00039 -0.00108 -0.00035 -0.00144 1.87824 A4 1.93893 0.00019 0.00061 -0.00004 0.00057 1.93950 A5 1.95742 -0.00019 -0.00058 0.00049 -0.00010 1.95732 A6 1.86738 0.00004 -0.00003 0.00065 0.00063 1.86800 A7 1.97724 0.00018 -0.00003 0.00113 0.00109 1.97833 A8 1.91983 -0.00004 0.00004 -0.00066 -0.00062 1.91921 A9 1.91572 -0.00012 0.00005 -0.00040 -0.00036 1.91536 A10 1.90758 -0.00046 -0.00108 -0.00021 -0.00128 1.90630 A11 1.89477 0.00040 0.00105 0.00006 0.00112 1.89589 A12 1.84377 0.00004 -0.00002 0.00001 -0.00000 1.84377 A13 1.93671 0.00002 0.00003 0.00020 0.00023 1.93695 A14 1.94710 -0.00005 0.00001 -0.00034 -0.00032 1.94678 A15 1.94094 0.00002 -0.00005 0.00006 0.00001 1.94095 A16 1.88060 0.00002 -0.00002 0.00007 0.00006 1.88066 A17 1.87661 -0.00006 0.00004 -0.00074 -0.00070 1.87591 A18 1.87884 0.00005 -0.00002 0.00074 0.00072 1.87956 D1 -2.19912 -0.00108 0.00000 0.00000 0.00000 -2.19912 D2 1.94344 -0.00058 0.00140 -0.00004 0.00136 1.94480 D3 -0.07807 -0.00053 0.00136 0.00056 0.00193 -0.07614 D4 -0.12088 -0.00044 0.00184 -0.00051 0.00134 -0.11954 D5 -2.26150 0.00006 0.00324 -0.00055 0.00270 -2.25881 D6 2.00017 0.00011 0.00320 0.00006 0.00326 2.00343 D7 1.96802 -0.00039 0.00184 0.00062 0.00246 1.97048 D8 -0.17260 0.00011 0.00324 0.00058 0.00382 -0.16879 D9 -2.19411 0.00016 0.00320 0.00119 0.00438 -2.18973 D10 1.05004 0.00016 0.00038 -0.00162 -0.00124 1.04880 D11 -3.13591 0.00016 0.00039 -0.00162 -0.00123 -3.13714 D12 -1.03803 0.00020 0.00034 -0.00086 -0.00052 -1.03855 D13 -3.08574 -0.00011 -0.00040 -0.00184 -0.00224 -3.08798 D14 -0.98850 -0.00011 -0.00039 -0.00184 -0.00223 -0.99073 D15 1.10937 -0.00007 -0.00044 -0.00108 -0.00152 1.10785 D16 -1.08272 -0.00010 -0.00041 -0.00191 -0.00232 -1.08504 D17 1.01451 -0.00010 -0.00040 -0.00191 -0.00231 1.01221 D18 3.11239 -0.00005 -0.00045 -0.00115 -0.00160 3.11079 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003562 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-8.827369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.645417 0.018164 1.901414 2 6 0 -0.005359 0.017914 1.012598 3 6 0 1.401208 -0.553949 1.312094 4 6 0 2.539602 0.389069 0.906050 5 1 0 2.468938 1.343572 1.441981 6 1 0 3.521286 -0.046455 1.126860 7 1 0 2.507232 0.610935 -0.167978 8 1 0 1.530465 -1.516737 0.802203 9 1 0 0.055622 1.057708 0.668952 10 1 0 -0.523435 -0.548249 0.231249 11 1 0 1.492180 -0.772132 2.383679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095294 0.000000 3 C 2.205285 1.547629 0.000000 4 C 3.357479 2.574089 1.533002 0.000000 5 H 3.415698 2.839697 2.181171 1.096947 0.000000 6 H 4.238576 3.529083 2.187829 1.096422 1.771698 7 H 3.817454 2.838758 2.184229 1.097182 1.769235 8 H 2.880737 2.181324 1.097113 2.158990 3.077566 9 H 1.758144 1.096806 2.195831 2.583303 2.550174 10 H 1.767811 1.095194 2.207376 3.273548 3.741544 11 H 2.329478 2.178683 1.097349 2.151480 2.513375 6 7 8 9 10 6 H 0.000000 7 H 1.771179 0.000000 8 H 2.496097 2.534228 0.000000 9 H 3.666018 2.628774 2.969964 0.000000 10 H 4.172971 3.269256 2.341466 1.762382 0.000000 11 H 2.494689 3.074762 1.748419 2.890036 2.957327 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4254392 8.2467488 7.3168580 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9922337873 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000177 0.000613 -0.000036 Rot= 1.000000 -0.000005 0.000007 0.000037 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139437732 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000432698 -0.001203646 -0.000300846 2 6 0.000554073 0.001372248 0.000031560 3 6 -0.000152354 0.000244597 0.001122414 4 6 0.000055440 -0.000422098 -0.000858202 5 1 -0.000004760 0.000011568 -0.000004847 6 1 -0.000017337 0.000003669 -0.000000467 7 1 -0.000009738 0.000011663 -0.000001761 8 1 -0.000005128 -0.000007002 -0.000002174 9 1 -0.000003432 0.000001793 0.000007154 10 1 0.000012680 -0.000005073 0.000004631 11 1 0.000003255 -0.000007718 0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372248 RMS 0.000432726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958355 RMS 0.000229843 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 66 out of 101 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= -8.96D-07 DEPred=-8.83D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00292 0.01176 0.04135 0.04254 0.05075 Eigenvalues --- 0.05280 0.05433 0.07671 0.10440 0.12398 Eigenvalues --- 0.13166 0.14185 0.15251 0.15775 0.16441 Eigenvalues --- 0.22055 0.29218 0.30690 0.33416 0.33530 Eigenvalues --- 0.33751 0.33926 0.34154 0.34236 0.34941 Eigenvalues --- 0.351921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.13212325D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00216 -0.00216 Iteration 1 RMS(Cart)= 0.00011628 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06981 0.00001 0.00000 0.00003 0.00003 2.06983 R2 2.92460 -0.00001 -0.00000 -0.00003 -0.00003 2.92457 R3 2.07266 -0.00000 -0.00000 -0.00000 -0.00000 2.07266 R4 2.06962 -0.00001 -0.00000 -0.00002 -0.00002 2.06960 R5 2.89695 0.00000 -0.00000 0.00001 0.00001 2.89696 R6 2.07324 0.00001 0.00000 0.00002 0.00002 2.07326 R7 2.07369 0.00000 -0.00000 0.00001 0.00001 2.07370 R8 2.07293 0.00001 0.00000 0.00003 0.00003 2.07296 R9 2.07194 -0.00002 -0.00000 -0.00005 -0.00005 2.07188 R10 2.07337 0.00000 -0.00000 0.00002 0.00002 2.07339 A1 1.95428 0.00000 -0.00000 0.00006 0.00006 1.95433 A2 1.86139 0.00034 0.00000 -0.00006 -0.00006 1.86133 A3 1.87824 -0.00033 -0.00000 0.00003 0.00003 1.87827 A4 1.93950 0.00019 0.00000 0.00005 0.00005 1.93955 A5 1.95732 -0.00021 -0.00000 -0.00013 -0.00013 1.95719 A6 1.86800 0.00001 0.00000 0.00006 0.00006 1.86807 A7 1.97833 -0.00001 0.00000 -0.00003 -0.00003 1.97830 A8 1.91921 0.00001 -0.00000 -0.00007 -0.00007 1.91914 A9 1.91536 -0.00000 -0.00000 0.00010 0.00010 1.91546 A10 1.90630 -0.00034 -0.00000 0.00001 0.00001 1.90630 A11 1.89589 0.00035 0.00000 0.00004 0.00004 1.89593 A12 1.84377 -0.00000 -0.00000 -0.00004 -0.00004 1.84373 A13 1.93695 0.00000 0.00000 -0.00000 -0.00000 1.93694 A14 1.94678 -0.00000 -0.00000 0.00002 0.00002 1.94680 A15 1.94095 -0.00000 0.00000 -0.00004 -0.00004 1.94091 A16 1.88066 0.00000 0.00000 0.00006 0.00006 1.88072 A17 1.87591 -0.00001 -0.00000 -0.00013 -0.00013 1.87578 A18 1.87956 0.00001 0.00000 0.00009 0.00010 1.87966 D1 -2.19912 -0.00096 0.00000 0.00000 0.00000 -2.19912 D2 1.94480 -0.00052 0.00000 0.00006 0.00007 1.94487 D3 -0.07614 -0.00052 0.00000 0.00010 0.00010 -0.07604 D4 -0.11954 -0.00039 0.00000 -0.00001 -0.00001 -0.11955 D5 -2.25881 0.00005 0.00001 0.00005 0.00006 -2.25875 D6 2.00343 0.00006 0.00001 0.00009 0.00010 2.00353 D7 1.97048 -0.00038 0.00001 0.00001 0.00001 1.97050 D8 -0.16879 0.00006 0.00001 0.00007 0.00008 -0.16870 D9 -2.18973 0.00006 0.00001 0.00011 0.00012 -2.18961 D10 1.04880 0.00016 -0.00000 0.00012 0.00012 1.04892 D11 -3.13714 0.00016 -0.00000 0.00021 0.00021 -3.13693 D12 -1.03855 0.00017 -0.00000 0.00031 0.00031 -1.03824 D13 -3.08798 -0.00009 -0.00000 0.00001 0.00001 -3.08797 D14 -0.99073 -0.00008 -0.00000 0.00010 0.00010 -0.99063 D15 1.10785 -0.00008 -0.00000 0.00021 0.00020 1.10806 D16 -1.08504 -0.00008 -0.00001 -0.00001 -0.00001 -1.08505 D17 1.01221 -0.00008 -0.00000 0.00008 0.00007 1.01228 D18 3.11079 -0.00008 -0.00000 0.00018 0.00018 3.11097 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.918252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5476 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.972 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.65 -DE/DX = 0.0003 ! ! A3 A(1,2,10) 107.6154 -DE/DX = -0.0003 ! ! A4 A(3,2,9) 111.125 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 112.1463 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.0288 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.35 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9626 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7423 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.2227 -DE/DX = -0.0003 ! ! A11 A(4,3,11) 108.6263 -DE/DX = 0.0003 ! ! A12 A(8,3,11) 105.6401 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9788 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5424 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2084 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7537 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4816 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6909 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0001 -DE/DX = -0.001 ! ! D2 D(1,2,3,8) 111.4289 -DE/DX = -0.0005 ! ! D3 D(1,2,3,11) -4.3626 -DE/DX = -0.0005 ! ! D4 D(9,2,3,4) -6.8493 -DE/DX = -0.0004 ! ! D5 D(9,2,3,8) -129.4203 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) 114.7882 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) 112.9002 -DE/DX = -0.0004 ! ! D8 D(10,2,3,8) -9.6707 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -125.4622 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.092 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.7446 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.5046 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -176.9281 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.7647 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.4753 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -62.1681 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 57.9953 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.2353 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643731 RMS(Int)= 0.00730535 Iteration 2 RMS(Cart)= 0.00005561 RMS(Int)= 0.00730516 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00730516 Iteration 1 RMS(Cart)= 0.00400483 RMS(Int)= 0.00454190 Iteration 2 RMS(Cart)= 0.00249107 RMS(Int)= 0.00504770 Iteration 3 RMS(Cart)= 0.00154917 RMS(Int)= 0.00577814 Iteration 4 RMS(Cart)= 0.00096329 RMS(Int)= 0.00633988 Iteration 5 RMS(Cart)= 0.00059893 RMS(Int)= 0.00671990 Iteration 6 RMS(Cart)= 0.00037237 RMS(Int)= 0.00696599 Iteration 7 RMS(Cart)= 0.00023151 RMS(Int)= 0.00712236 Iteration 8 RMS(Cart)= 0.00014393 RMS(Int)= 0.00722079 Iteration 9 RMS(Cart)= 0.00008948 RMS(Int)= 0.00728243 Iteration 10 RMS(Cart)= 0.00005563 RMS(Int)= 0.00732092 Iteration 11 RMS(Cart)= 0.00003458 RMS(Int)= 0.00734491 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00735985 Iteration 13 RMS(Cart)= 0.00001337 RMS(Int)= 0.00736915 Iteration 14 RMS(Cart)= 0.00000831 RMS(Int)= 0.00737493 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.00737853 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00738077 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00738216 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738302 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.627143 0.050333 1.909768 2 6 0 -0.006591 0.008042 1.008084 3 6 0 1.401955 -0.562818 1.300025 4 6 0 2.536689 0.391459 0.910303 5 1 0 2.455357 1.340967 1.453588 6 1 0 3.519734 -0.039054 1.134723 7 1 0 2.510564 0.622158 -0.162046 8 1 0 1.524117 -1.530867 0.798376 9 1 0 0.065828 1.044836 0.657639 10 1 0 -0.541738 -0.554780 0.235872 11 1 0 1.503550 -0.770435 2.372769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095403 0.000000 3 C 2.205670 1.547615 0.000000 4 C 3.335436 2.573877 1.533020 0.000000 5 H 3.372779 2.834846 2.181201 1.096969 0.000000 6 H 4.219630 3.528913 2.187840 1.096396 1.771731 7 H 3.803236 2.842958 2.184224 1.097195 1.769183 8 H 2.891938 2.180662 1.097130 2.175584 3.089327 9 H 1.742720 1.096812 2.186880 2.568247 2.535956 10 H 1.781961 1.095199 2.215948 3.290431 3.749568 11 H 2.329781 2.179201 1.097363 2.134521 2.491756 6 7 8 9 10 6 H 0.000000 7 H 1.771225 0.000000 8 H 2.514185 2.555584 0.000000 9 H 3.651287 2.612905 2.963218 0.000000 10 H 4.191594 3.295462 2.353064 1.762327 0.000000 11 H 2.476424 3.062463 1.748540 2.881652 2.965811 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3827372 8.2525858 7.3243760 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0047161833 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.99D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000554 -0.004421 -0.006629 Rot= 0.999998 -0.001499 0.000467 -0.000917 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139090512 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001346087 -0.003642907 -0.000793286 2 6 0.001993079 0.005528434 0.000999304 3 6 -0.000627060 0.000663339 0.003964959 4 6 0.000172606 -0.001472908 -0.003351450 5 1 -0.000289154 -0.000260961 0.000104480 6 1 0.000001294 -0.000010094 0.000013568 7 1 0.000286931 0.000255780 -0.000095947 8 1 0.001495811 0.000874672 -0.000730820 9 1 -0.000064934 0.000052311 -0.001625893 10 1 -0.000149482 -0.000617697 0.001336574 11 1 -0.001473004 -0.001369969 0.000178510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528434 RMS 0.001687816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003223556 RMS 0.000937009 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.01176 0.04120 0.04276 0.05082 Eigenvalues --- 0.05283 0.05435 0.07672 0.10419 0.12406 Eigenvalues --- 0.13171 0.14179 0.15239 0.15762 0.16438 Eigenvalues --- 0.22067 0.29221 0.30673 0.33416 0.33531 Eigenvalues --- 0.33751 0.33927 0.34155 0.34236 0.34940 Eigenvalues --- 0.351891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49051779D-04 EMin= 2.91578196D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02128951 RMS(Int)= 0.00045531 Iteration 2 RMS(Cart)= 0.00041965 RMS(Int)= 0.00010112 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010112 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07001 -0.00003 0.00000 0.00008 0.00008 2.07010 R2 2.92457 0.00011 0.00000 0.00087 0.00087 2.92544 R3 2.07267 0.00056 0.00000 -0.00034 -0.00034 2.07234 R4 2.06963 -0.00055 0.00000 -0.00019 -0.00019 2.06944 R5 2.89699 0.00005 0.00000 0.00008 0.00008 2.89707 R6 2.07327 -0.00027 0.00000 0.00013 0.00013 2.07341 R7 2.07372 0.00030 0.00000 -0.00009 -0.00009 2.07363 R8 2.07297 -0.00015 0.00000 0.00030 0.00030 2.07327 R9 2.07189 0.00001 0.00000 -0.00053 -0.00053 2.07136 R10 2.07340 0.00014 0.00000 0.00007 0.00007 2.07347 A1 1.95472 0.00005 0.00000 0.00064 0.00036 1.95508 A2 1.83788 0.00137 0.00000 0.02547 0.02523 1.86310 A3 1.90014 -0.00126 0.00000 -0.02463 -0.02490 1.87524 A4 1.92715 0.00109 0.00000 0.01462 0.01454 1.94168 A5 1.96944 -0.00105 0.00000 -0.01432 -0.01442 1.95502 A6 1.86791 -0.00007 0.00000 0.00066 0.00074 1.86865 A7 1.97808 0.00010 0.00000 -0.00019 -0.00036 1.97772 A8 1.91830 0.00105 0.00000 -0.00019 -0.00037 1.91793 A9 1.91607 -0.00105 0.00000 0.00200 0.00183 1.91791 A10 1.92900 -0.00221 0.00000 -0.02485 -0.02483 1.90416 A11 1.87314 0.00218 0.00000 0.02475 0.02476 1.89790 A12 1.84391 -0.00007 0.00000 -0.00084 -0.00066 1.84325 A13 1.93694 -0.00066 0.00000 0.00082 0.00082 1.93776 A14 1.94680 -0.00002 0.00000 0.00030 0.00030 1.94710 A15 1.94091 0.00066 0.00000 -0.00143 -0.00143 1.93949 A16 1.88071 0.00022 0.00000 0.00035 0.00035 1.88107 A17 1.87578 0.00000 0.00000 -0.00124 -0.00124 1.87454 A18 1.87965 -0.00020 0.00000 0.00121 0.00121 1.88085 D1 -2.13629 -0.00322 0.00000 0.00000 0.00000 -2.13629 D2 1.97887 -0.00121 0.00000 0.03288 0.03290 2.01177 D3 -0.04213 -0.00112 0.00000 0.03286 0.03285 -0.00928 D4 -0.09414 -0.00078 0.00000 0.04154 0.04162 -0.05252 D5 -2.26216 0.00124 0.00000 0.07442 0.07452 -2.18764 D6 2.00002 0.00133 0.00000 0.07440 0.07447 2.07449 D7 1.99536 -0.00080 0.00000 0.04301 0.04291 2.03827 D8 -0.17267 0.00121 0.00000 0.07589 0.07581 -0.09685 D9 -2.19367 0.00130 0.00000 0.07586 0.07577 -2.11791 D10 1.03844 0.00023 0.00000 0.00892 0.00892 1.04736 D11 3.13578 0.00005 0.00000 0.01013 0.01012 -3.13729 D12 -1.04872 0.00023 0.00000 0.01089 0.01088 -1.03784 D13 -3.08254 -0.00001 0.00000 -0.01063 -0.01052 -3.09306 D14 -0.98521 -0.00019 0.00000 -0.00942 -0.00931 -0.99452 D15 1.11347 -0.00001 0.00000 -0.00866 -0.00855 1.10492 D16 -1.08000 -0.00003 0.00000 -0.01069 -0.01079 -1.09079 D17 1.01734 -0.00021 0.00000 -0.00948 -0.00958 1.00775 D18 3.11602 -0.00003 0.00000 -0.00872 -0.00882 3.10720 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.075807 0.001800 NO RMS Displacement 0.021272 0.001200 NO Predicted change in Energy=-2.319970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.626735 0.064700 1.911463 2 6 0 -0.004985 0.018471 1.010744 3 6 0 1.401552 -0.557196 1.305365 4 6 0 2.539874 0.392675 0.915166 5 1 0 2.467037 1.340370 1.463128 6 1 0 3.521419 -0.044530 1.131714 7 1 0 2.507752 0.629477 -0.155729 8 1 0 1.532695 -1.510424 0.778100 9 1 0 0.058104 1.040235 0.617524 10 1 0 -0.545736 -0.578570 0.268873 11 1 0 1.491343 -0.795367 2.372752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095447 0.000000 3 C 2.206368 1.548076 0.000000 4 C 3.335804 2.573999 1.533065 0.000000 5 H 3.376354 2.839535 2.181950 1.097130 0.000000 6 H 4.222218 3.529041 2.187880 1.096117 1.771865 7 H 3.797007 2.836870 2.183269 1.097234 1.768537 8 H 2.903216 2.180849 1.097201 2.157540 3.077220 9 H 1.759247 1.096633 2.197672 2.582074 2.570620 10 H 1.765916 1.095099 2.206060 3.298787 3.766348 11 H 2.332115 2.180916 1.097316 2.153002 2.518088 6 7 8 9 10 6 H 0.000000 7 H 1.771811 0.000000 8 H 2.495778 2.530207 0.000000 9 H 3.665468 2.601425 2.950604 0.000000 10 H 4.191830 3.311110 2.333996 1.762586 0.000000 11 H 2.495023 3.075139 1.748122 2.916236 2.936494 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4109758 8.2474087 7.3153059 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9865770867 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002517 0.008980 0.003626 Rot= 1.000000 0.000214 0.000207 0.000722 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139322603 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000171467 -0.000744565 -0.000163585 2 6 0.000299295 0.000792500 0.000228503 3 6 -0.000040338 0.000128868 0.000576582 4 6 -0.000243403 -0.000008727 -0.000550126 5 1 0.000041616 -0.000093266 0.000050796 6 1 0.000153779 -0.000026207 0.000010350 7 1 0.000090520 -0.000103285 0.000031389 8 1 0.000064603 0.000072228 -0.000034351 9 1 0.000068709 -0.000039695 -0.000130304 10 1 -0.000135465 0.000000145 -0.000003353 11 1 -0.000127850 0.000022003 -0.000015900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792500 RMS 0.000259347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517872 RMS 0.000141241 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.32D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.3673D+00 5.3747D-01 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01198 0.04113 0.04244 0.05076 Eigenvalues --- 0.05282 0.05432 0.07669 0.10296 0.12397 Eigenvalues --- 0.13164 0.14183 0.15253 0.15738 0.16500 Eigenvalues --- 0.22064 0.29218 0.30691 0.33431 0.33530 Eigenvalues --- 0.33722 0.33944 0.34159 0.34239 0.34947 Eigenvalues --- 0.352031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70501123D-06 EMin= 2.91250512D-03 Quartic linear search produced a step of 0.03628. Iteration 1 RMS(Cart)= 0.00160708 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07010 -0.00007 0.00000 -0.00024 -0.00024 2.06986 R2 2.92544 -0.00004 0.00003 -0.00004 -0.00001 2.92543 R3 2.07234 0.00001 -0.00001 -0.00003 -0.00004 2.07229 R4 2.06944 0.00007 -0.00001 0.00029 0.00028 2.06972 R5 2.89707 0.00000 0.00000 -0.00005 -0.00005 2.89702 R6 2.07341 -0.00004 0.00000 -0.00010 -0.00009 2.07332 R7 2.07363 -0.00003 -0.00000 -0.00008 -0.00008 2.07354 R8 2.07327 -0.00006 0.00001 -0.00018 -0.00017 2.07311 R9 2.07136 0.00015 -0.00002 0.00048 0.00046 2.07182 R10 2.07347 -0.00006 0.00000 -0.00021 -0.00020 2.07327 A1 1.95508 -0.00010 0.00001 -0.00080 -0.00080 1.95428 A2 1.86310 0.00032 0.00092 0.00118 0.00208 1.86519 A3 1.87524 -0.00024 -0.00090 -0.00054 -0.00145 1.87379 A4 1.94168 0.00002 0.00053 -0.00054 -0.00002 1.94167 A5 1.95502 0.00006 -0.00052 0.00119 0.00066 1.95568 A6 1.86865 -0.00005 0.00003 -0.00048 -0.00045 1.86820 A7 1.97772 0.00014 -0.00001 0.00080 0.00078 1.97850 A8 1.91793 0.00003 -0.00001 0.00041 0.00039 1.91832 A9 1.91791 -0.00016 0.00007 -0.00140 -0.00134 1.91656 A10 1.90416 -0.00028 -0.00090 -0.00013 -0.00103 1.90313 A11 1.89790 0.00021 0.00090 -0.00011 0.00079 1.89869 A12 1.84325 0.00005 -0.00002 0.00042 0.00040 1.84366 A13 1.93776 -0.00003 0.00003 0.00019 0.00022 1.93798 A14 1.94710 0.00003 0.00001 -0.00023 -0.00022 1.94688 A15 1.93949 0.00003 -0.00005 0.00029 0.00024 1.93973 A16 1.88107 -0.00004 0.00001 -0.00061 -0.00059 1.88048 A17 1.87454 0.00006 -0.00005 0.00117 0.00112 1.87567 A18 1.88085 -0.00007 0.00004 -0.00082 -0.00078 1.88008 D1 -2.13629 -0.00052 0.00000 0.00000 0.00000 -2.13628 D2 2.01177 -0.00028 0.00119 -0.00069 0.00051 2.01228 D3 -0.00928 -0.00026 0.00119 -0.00062 0.00057 -0.00870 D4 -0.05252 -0.00017 0.00151 0.00059 0.00210 -0.05041 D5 -2.18764 0.00007 0.00270 -0.00010 0.00261 -2.18503 D6 2.07449 0.00008 0.00270 -0.00003 0.00268 2.07717 D7 2.03827 -0.00018 0.00156 0.00042 0.00198 2.04025 D8 -0.09685 0.00006 0.00275 -0.00027 0.00248 -0.09437 D9 -2.11791 0.00007 0.00275 -0.00020 0.00255 -2.11536 D10 1.04736 0.00007 0.00032 -0.00221 -0.00189 1.04547 D11 -3.13729 0.00003 0.00037 -0.00300 -0.00264 -3.13992 D12 -1.03784 -0.00001 0.00039 -0.00400 -0.00361 -1.04145 D13 -3.09306 0.00001 -0.00038 -0.00124 -0.00161 -3.09468 D14 -0.99452 -0.00003 -0.00034 -0.00203 -0.00236 -0.99689 D15 1.10492 -0.00008 -0.00031 -0.00303 -0.00334 1.10158 D16 -1.09079 0.00003 -0.00039 -0.00087 -0.00126 -1.09205 D17 1.00775 -0.00002 -0.00035 -0.00166 -0.00201 1.00574 D18 3.10720 -0.00006 -0.00032 -0.00266 -0.00299 3.10421 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004928 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-1.135297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.625972 0.063737 1.912588 2 6 0 -0.005348 0.018757 1.011185 3 6 0 1.401484 -0.556748 1.304692 4 6 0 2.540138 0.392944 0.915131 5 1 0 2.466896 1.340951 1.462323 6 1 0 3.521575 -0.044075 1.133768 7 1 0 2.510359 0.627884 -0.156132 8 1 0 1.533232 -1.509246 0.776360 9 1 0 0.057388 1.040059 0.616774 10 1 0 -0.547676 -0.578591 0.270495 11 1 0 1.490245 -0.795832 2.371916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095320 0.000000 3 C 2.205701 1.548073 0.000000 4 C 3.335798 2.574633 1.533038 0.000000 5 H 3.376366 2.839667 2.182020 1.097042 0.000000 6 H 4.221413 3.529612 2.187884 1.096361 1.771608 7 H 3.799268 2.839444 2.183338 1.097127 1.769110 8 H 2.903007 2.181092 1.097152 2.156721 3.076670 9 H 1.760489 1.096609 2.197639 2.582986 2.571228 10 H 1.764990 1.095248 2.206642 3.300611 3.767326 11 H 2.329852 2.179895 1.097272 2.153529 2.519335 6 7 8 9 10 6 H 0.000000 7 H 1.771420 0.000000 8 H 2.495591 2.528170 0.000000 9 H 3.666500 2.604676 2.950006 0.000000 10 H 4.194015 3.314992 2.334994 1.762396 0.000000 11 H 2.494885 3.075488 1.748315 2.916178 2.935351 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4328001 8.2429909 7.3130878 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9832530124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000244 0.000680 0.000135 Rot= 1.000000 -0.000065 -0.000046 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139323721 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000190298 -0.000519592 -0.000105222 2 6 0.000266503 0.000600795 -0.000001412 3 6 -0.000078585 0.000069651 0.000517442 4 6 -0.000039533 -0.000133226 -0.000374970 5 1 0.000009275 -0.000009249 0.000002199 6 1 0.000014433 -0.000007381 -0.000000356 7 1 0.000008612 -0.000007204 -0.000001113 8 1 -0.000002021 0.000004174 -0.000002218 9 1 -0.000004017 0.000001868 -0.000008076 10 1 0.000002285 -0.000001916 -0.000011860 11 1 0.000013346 0.000002078 -0.000014414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600795 RMS 0.000189828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410210 RMS 0.000098655 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-06 DEPred=-1.14D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.3673D+00 3.1172D-02 Trust test= 9.84D-01 RLast= 1.04D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00293 0.01171 0.04166 0.04229 0.04926 Eigenvalues --- 0.05248 0.05448 0.07709 0.10602 0.12395 Eigenvalues --- 0.13158 0.14205 0.15318 0.15840 0.16498 Eigenvalues --- 0.22425 0.29217 0.30739 0.33299 0.33531 Eigenvalues --- 0.33654 0.33927 0.34157 0.34219 0.34878 Eigenvalues --- 0.351641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42468945D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98702 0.01298 Iteration 1 RMS(Cart)= 0.00013272 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 -0.00000 0.00000 -0.00001 -0.00001 2.06985 R2 2.92543 -0.00001 0.00000 -0.00005 -0.00005 2.92539 R3 2.07229 0.00000 0.00000 0.00001 0.00001 2.07231 R4 2.06972 0.00001 -0.00000 0.00003 0.00003 2.06975 R5 2.89702 -0.00001 0.00000 -0.00001 -0.00001 2.89701 R6 2.07332 -0.00000 0.00000 -0.00001 -0.00001 2.07331 R7 2.07354 -0.00001 0.00000 -0.00004 -0.00004 2.07350 R8 2.07311 -0.00001 0.00000 -0.00003 -0.00003 2.07308 R9 2.07182 0.00002 -0.00001 0.00006 0.00006 2.07188 R10 2.07327 -0.00000 0.00000 -0.00001 -0.00000 2.07327 A1 1.95428 0.00000 0.00001 0.00005 0.00006 1.95434 A2 1.86519 0.00015 -0.00003 0.00006 0.00004 1.86522 A3 1.87379 -0.00014 0.00002 0.00002 0.00004 1.87383 A4 1.94167 0.00009 0.00000 0.00004 0.00004 1.94171 A5 1.95568 -0.00009 -0.00001 -0.00008 -0.00009 1.95559 A6 1.86820 -0.00000 0.00001 -0.00010 -0.00009 1.86811 A7 1.97850 -0.00003 -0.00001 -0.00012 -0.00013 1.97837 A8 1.91832 0.00001 -0.00001 -0.00003 -0.00003 1.91829 A9 1.91656 0.00002 0.00002 0.00016 0.00018 1.91674 A10 1.90313 -0.00014 0.00001 -0.00003 -0.00001 1.90312 A11 1.89869 0.00015 -0.00001 -0.00001 -0.00002 1.89866 A12 1.84366 -0.00000 -0.00001 0.00004 0.00003 1.84369 A13 1.93798 0.00001 -0.00000 0.00007 0.00006 1.93805 A14 1.94688 -0.00000 0.00000 -0.00004 -0.00004 1.94684 A15 1.93973 0.00000 -0.00000 0.00003 0.00003 1.93975 A16 1.88048 -0.00000 0.00001 -0.00006 -0.00005 1.88042 A17 1.87567 0.00000 -0.00001 0.00012 0.00010 1.87577 A18 1.88008 -0.00001 0.00001 -0.00011 -0.00010 1.87997 D1 -2.13628 -0.00041 -0.00000 0.00000 0.00000 -2.13628 D2 2.01228 -0.00022 -0.00001 0.00014 0.00013 2.01242 D3 -0.00870 -0.00023 -0.00001 0.00002 0.00001 -0.00870 D4 -0.05041 -0.00016 -0.00003 0.00014 0.00012 -0.05030 D5 -2.18503 0.00003 -0.00003 0.00028 0.00025 -2.18478 D6 2.07717 0.00002 -0.00003 0.00016 0.00012 2.07729 D7 2.04025 -0.00017 -0.00003 -0.00001 -0.00003 2.04021 D8 -0.09437 0.00003 -0.00003 0.00013 0.00010 -0.09427 D9 -2.11536 0.00002 -0.00003 0.00001 -0.00002 -2.11538 D10 1.04547 0.00008 0.00002 0.00029 0.00031 1.04579 D11 -3.13992 0.00008 0.00003 0.00023 0.00026 -3.13966 D12 -1.04145 0.00007 0.00005 0.00008 0.00012 -1.04133 D13 -3.09468 -0.00003 0.00002 0.00015 0.00017 -3.09451 D14 -0.99689 -0.00004 0.00003 0.00009 0.00012 -0.99677 D15 1.10158 -0.00004 0.00004 -0.00006 -0.00002 1.10156 D16 -1.09205 -0.00003 0.00002 0.00017 0.00019 -1.09186 D17 1.00574 -0.00003 0.00003 0.00011 0.00014 1.00588 D18 3.10421 -0.00004 0.00004 -0.00004 -0.00000 3.10421 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.063058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9721 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.8675 -DE/DX = 0.0001 ! ! A3 A(1,2,10) 107.3602 -DE/DX = -0.0001 ! ! A4 A(3,2,9) 111.2494 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 112.0522 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.0402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3597 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9115 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8109 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.0414 -DE/DX = -0.0001 ! ! A11 A(4,3,11) 108.7869 -DE/DX = 0.0001 ! ! A12 A(8,3,11) 105.6337 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0383 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.548 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1381 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7433 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4677 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7206 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -122.4001 -DE/DX = -0.0004 ! ! D2 D(1,2,3,8) 115.2953 -DE/DX = -0.0002 ! ! D3 D(1,2,3,11) -0.4987 -DE/DX = -0.0002 ! ! D4 D(9,2,3,4) -2.8884 -DE/DX = -0.0002 ! ! D5 D(9,2,3,8) -125.1931 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 119.013 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 116.8975 -DE/DX = -0.0002 ! ! D8 D(10,2,3,8) -5.4071 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -121.2011 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.9013 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.9043 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.6708 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.3119 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.1175 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 63.1161 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.5698 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.6246 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.8581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642672 RMS(Int)= 0.00730516 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00730498 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00730498 Iteration 1 RMS(Cart)= 0.00399819 RMS(Int)= 0.00454177 Iteration 2 RMS(Cart)= 0.00248692 RMS(Int)= 0.00504756 Iteration 3 RMS(Cart)= 0.00154658 RMS(Int)= 0.00577797 Iteration 4 RMS(Cart)= 0.00096167 RMS(Int)= 0.00633970 Iteration 5 RMS(Cart)= 0.00059793 RMS(Int)= 0.00671971 Iteration 6 RMS(Cart)= 0.00037175 RMS(Int)= 0.00696579 Iteration 7 RMS(Cart)= 0.00023112 RMS(Int)= 0.00712216 Iteration 8 RMS(Cart)= 0.00014369 RMS(Int)= 0.00722058 Iteration 9 RMS(Cart)= 0.00008933 RMS(Int)= 0.00728222 Iteration 10 RMS(Cart)= 0.00005554 RMS(Int)= 0.00732071 Iteration 11 RMS(Cart)= 0.00003453 RMS(Int)= 0.00734471 Iteration 12 RMS(Cart)= 0.00002146 RMS(Int)= 0.00735965 Iteration 13 RMS(Cart)= 0.00001334 RMS(Int)= 0.00736894 Iteration 14 RMS(Cart)= 0.00000830 RMS(Int)= 0.00737473 Iteration 15 RMS(Cart)= 0.00000516 RMS(Int)= 0.00737832 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00738056 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738195 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738282 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.606817 0.095940 1.919346 2 6 0 -0.006647 0.008904 1.007124 3 6 0 1.402246 -0.565501 1.292675 4 6 0 2.537010 0.395335 0.919399 5 1 0 2.453349 1.338100 1.474088 6 1 0 3.519895 -0.036792 1.141390 7 1 0 2.513354 0.639114 -0.150043 8 1 0 1.526827 -1.523329 0.772300 9 1 0 0.066883 1.026783 0.605751 10 1 0 -0.565796 -0.584599 0.275865 11 1 0 1.502016 -0.794115 2.361206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095412 0.000000 3 C 2.206027 1.548050 0.000000 4 C 3.312579 2.574338 1.533046 0.000000 5 H 3.332541 2.834854 2.182069 1.097035 0.000000 6 H 4.201498 3.529392 2.187889 1.096392 1.771592 7 H 3.783236 2.843696 2.183368 1.097130 1.769176 8 H 2.913792 2.180464 1.097153 2.173334 3.088483 9 H 1.745243 1.096624 2.188705 2.568780 2.558544 10 H 1.779282 1.095278 2.215278 3.316898 3.774619 11 H 2.331226 2.180468 1.097259 2.136542 2.497670 6 7 8 9 10 6 H 0.000000 7 H 1.771376 0.000000 8 H 2.513631 2.549532 0.000000 9 H 3.652587 2.589736 2.943170 0.000000 10 H 4.212137 3.340664 2.346643 1.762289 0.000000 11 H 2.476556 3.063222 1.748425 2.908075 2.944213 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3884937 8.2495258 7.3208073 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9961242027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 5.99D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000307 -0.004390 -0.006258 Rot= 0.999998 -0.001501 0.000430 -0.000922 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139068147 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001121785 -0.002959862 -0.000489080 2 6 0.001796097 0.004756575 0.000726598 3 6 -0.000597257 0.000469034 0.003425637 4 6 0.000116955 -0.001199176 -0.002871582 5 1 -0.000287842 -0.000260616 0.000101094 6 1 -0.000001582 -0.000011880 0.000017407 7 1 0.000286808 0.000256028 -0.000093076 8 1 0.001480171 0.000898550 -0.000724793 9 1 -0.000091787 -0.000019458 -0.001623715 10 1 -0.000120939 -0.000558404 0.001374075 11 1 -0.001458838 -0.001370789 0.000157436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756575 RMS 0.001470725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668304 RMS 0.000828725 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01169 0.04150 0.04251 0.04924 Eigenvalues --- 0.05254 0.05449 0.07710 0.10591 0.12405 Eigenvalues --- 0.13161 0.14200 0.15314 0.15834 0.16487 Eigenvalues --- 0.22441 0.29221 0.30723 0.33300 0.33532 Eigenvalues --- 0.33654 0.33929 0.34158 0.34219 0.34878 Eigenvalues --- 0.351601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57386572D-04 EMin= 2.93482577D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02151652 RMS(Int)= 0.00046725 Iteration 2 RMS(Cart)= 0.00043114 RMS(Int)= 0.00010319 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010319 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00003 0.00000 -0.00023 -0.00023 2.06980 R2 2.92539 0.00003 0.00000 0.00023 0.00023 2.92562 R3 2.07232 0.00057 0.00000 -0.00021 -0.00021 2.07211 R4 2.06978 -0.00055 0.00000 0.00032 0.00032 2.07010 R5 2.89704 0.00002 0.00000 -0.00012 -0.00012 2.89692 R6 2.07332 -0.00027 0.00000 -0.00010 -0.00010 2.07322 R7 2.07352 0.00031 0.00000 -0.00047 -0.00047 2.07305 R8 2.07310 -0.00015 0.00000 -0.00015 -0.00015 2.07294 R9 2.07188 0.00001 0.00000 0.00048 0.00048 2.07236 R10 2.07328 0.00014 0.00000 -0.00015 -0.00015 2.07312 A1 1.95467 0.00003 0.00000 0.00014 -0.00014 1.95453 A2 1.84189 0.00117 0.00000 0.02718 0.02692 1.86881 A3 1.89583 -0.00106 0.00000 -0.02526 -0.02554 1.87029 A4 1.92932 0.00097 0.00000 0.01450 0.01440 1.94373 A5 1.96786 -0.00094 0.00000 -0.01386 -0.01397 1.95388 A6 1.86798 -0.00006 0.00000 -0.00048 -0.00040 1.86758 A7 1.97817 0.00003 0.00000 -0.00077 -0.00093 1.97723 A8 1.91749 0.00104 0.00000 0.00021 0.00001 1.91750 A9 1.91738 -0.00102 0.00000 0.00176 0.00160 1.91899 A10 1.92583 -0.00198 0.00000 -0.02532 -0.02531 1.90053 A11 1.87590 0.00198 0.00000 0.02468 0.02470 1.90060 A12 1.84384 -0.00007 0.00000 0.00010 0.00029 1.84413 A13 1.93805 -0.00065 0.00000 0.00144 0.00144 1.93948 A14 1.94684 -0.00002 0.00000 -0.00025 -0.00025 1.94660 A15 1.93975 0.00066 0.00000 -0.00077 -0.00077 1.93898 A16 1.88042 0.00022 0.00000 -0.00077 -0.00077 1.87965 A17 1.87577 0.00000 0.00000 0.00094 0.00094 1.87671 A18 1.87997 -0.00020 0.00000 -0.00061 -0.00061 1.87936 D1 -2.07346 -0.00267 0.00000 0.00000 0.00000 -2.07345 D2 2.04641 -0.00090 0.00000 0.03354 0.03356 2.07997 D3 0.02521 -0.00083 0.00000 0.03229 0.03228 0.05749 D4 -0.02492 -0.00055 0.00000 0.04346 0.04354 0.01862 D5 -2.18824 0.00121 0.00000 0.07700 0.07710 -2.11114 D6 2.07374 0.00129 0.00000 0.07574 0.07582 2.14956 D7 2.06512 -0.00058 0.00000 0.04365 0.04356 2.10868 D8 -0.09820 0.00118 0.00000 0.07720 0.07712 -0.02108 D9 -2.11940 0.00126 0.00000 0.07594 0.07584 -2.04356 D10 1.03531 0.00015 0.00000 0.00950 0.00949 1.04479 D11 3.13304 -0.00004 0.00000 0.00934 0.00932 -3.14082 D12 -1.05182 0.00014 0.00000 0.00787 0.00786 -1.04396 D13 -3.08912 0.00003 0.00000 -0.01018 -0.01007 -3.09919 D14 -0.99138 -0.00015 0.00000 -0.01034 -0.01023 -1.00162 D15 1.10694 0.00002 0.00000 -0.01181 -0.01170 1.09524 D16 -1.08677 0.00002 0.00000 -0.00951 -0.00961 -1.09638 D17 1.01097 -0.00016 0.00000 -0.00967 -0.00977 1.00120 D18 3.10929 0.00001 0.00000 -0.01114 -0.01124 3.09806 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.076799 0.001800 NO RMS Displacement 0.021497 0.001200 NO Predicted change in Energy=-2.362701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.605687 0.109947 1.920882 2 6 0 -0.004843 0.019454 1.009584 3 6 0 1.401581 -0.559978 1.297787 4 6 0 2.539487 0.396946 0.924285 5 1 0 2.464863 1.337444 1.483932 6 1 0 3.521272 -0.041849 1.139210 7 1 0 2.512109 0.645089 -0.143982 8 1 0 1.535824 -1.501894 0.751526 9 1 0 0.058610 1.019835 0.565111 10 1 0 -0.570182 -0.606428 0.310534 11 1 0 1.489287 -0.818726 2.360232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095293 0.000000 3 C 2.205940 1.548170 0.000000 4 C 3.311751 2.573595 1.532983 0.000000 5 H 3.335559 2.839287 2.182986 1.096955 0.000000 6 H 4.203075 3.529029 2.187851 1.096647 1.771237 7 H 3.777657 2.838517 2.182695 1.097050 1.769658 8 H 2.924294 2.180539 1.097100 2.154710 3.075934 9 H 1.762754 1.096514 2.199134 2.582973 2.595219 10 H 1.762860 1.095449 2.205601 3.324679 3.790382 11 H 2.333319 2.181563 1.097010 2.154698 2.523632 6 7 8 9 10 6 H 0.000000 7 H 1.771123 0.000000 8 H 2.494801 2.522816 0.000000 9 H 3.666986 2.581260 2.928485 0.000000 10 H 4.212535 3.357588 2.330578 1.762078 0.000000 11 H 2.494673 3.075712 1.748376 2.941020 2.913373 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4169782 8.2470803 7.3147274 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9858976943 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002281 0.009136 0.003421 Rot= 1.000000 0.000182 0.000219 0.000696 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139301788 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021718 0.000112362 0.000047313 2 6 -0.000114815 -0.000192119 -0.000038797 3 6 0.000025347 0.000230137 -0.000277771 4 6 0.000385528 -0.000209768 0.000075730 5 1 -0.000062945 0.000084963 -0.000020734 6 1 -0.000115569 0.000052972 0.000007130 7 1 -0.000067627 0.000067442 0.000016191 8 1 0.000018851 -0.000032702 -0.000031312 9 1 0.000052940 -0.000027748 0.000027581 10 1 -0.000006883 -0.000023168 0.000104245 11 1 -0.000136544 -0.000062370 0.000090424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385528 RMS 0.000120877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209431 RMS 0.000064490 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-04 DEPred=-2.36D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.3673D+00 5.4736D-01 Trust test= 9.89D-01 RLast= 1.82D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.01200 0.04158 0.04229 0.04928 Eigenvalues --- 0.05242 0.05451 0.07707 0.10493 0.12394 Eigenvalues --- 0.13156 0.14201 0.15317 0.15824 0.16479 Eigenvalues --- 0.22445 0.29218 0.30741 0.33295 0.33531 Eigenvalues --- 0.33672 0.33927 0.34157 0.34218 0.34870 Eigenvalues --- 0.351631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22074009D-06 EMin= 2.93342431D-03 Quartic linear search produced a step of 0.02299. Iteration 1 RMS(Cart)= 0.00100111 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06980 0.00004 -0.00001 0.00014 0.00014 2.06994 R2 2.92562 -0.00003 0.00001 -0.00010 -0.00010 2.92552 R3 2.07211 -0.00003 -0.00000 -0.00014 -0.00015 2.07196 R4 2.07010 -0.00005 0.00001 -0.00013 -0.00012 2.06998 R5 2.89692 0.00008 -0.00000 0.00013 0.00012 2.89704 R6 2.07322 0.00005 -0.00000 0.00018 0.00018 2.07340 R7 2.07305 0.00009 -0.00001 0.00027 0.00025 2.07330 R8 2.07294 0.00007 -0.00000 0.00026 0.00025 2.07320 R9 2.07236 -0.00012 0.00001 -0.00044 -0.00043 2.07193 R10 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 A1 1.95453 0.00000 -0.00000 -0.00028 -0.00029 1.95423 A2 1.86881 -0.00000 0.00062 -0.00004 0.00057 1.86938 A3 1.87029 0.00001 -0.00059 -0.00036 -0.00095 1.86934 A4 1.94373 -0.00008 0.00033 -0.00038 -0.00005 1.94368 A5 1.95388 0.00003 -0.00032 0.00033 0.00001 1.95389 A6 1.86758 0.00006 -0.00001 0.00076 0.00075 1.86833 A7 1.97723 0.00021 -0.00002 0.00110 0.00108 1.97831 A8 1.91750 -0.00003 0.00000 -0.00010 -0.00011 1.91739 A9 1.91899 -0.00017 0.00004 -0.00117 -0.00114 1.91785 A10 1.90053 -0.00005 -0.00058 -0.00006 -0.00064 1.89988 A11 1.90060 0.00000 0.00057 0.00043 0.00100 1.90160 A12 1.84413 0.00003 0.00001 -0.00029 -0.00028 1.84385 A13 1.93948 -0.00003 0.00003 -0.00026 -0.00023 1.93926 A14 1.94660 0.00002 -0.00001 0.00023 0.00022 1.94682 A15 1.93898 -0.00002 -0.00002 -0.00031 -0.00033 1.93865 A16 1.87965 0.00003 -0.00002 0.00040 0.00039 1.88004 A17 1.87671 -0.00003 0.00002 -0.00093 -0.00090 1.87581 A18 1.87936 0.00005 -0.00001 0.00088 0.00086 1.88022 D1 -2.07345 0.00008 0.00000 0.00000 0.00000 -2.07345 D2 2.07997 0.00003 0.00077 -0.00061 0.00016 2.08014 D3 0.05749 0.00011 0.00074 0.00047 0.00121 0.05871 D4 0.01862 0.00002 0.00100 -0.00051 0.00050 0.01912 D5 -2.11114 -0.00004 0.00177 -0.00112 0.00066 -2.11048 D6 2.14956 0.00004 0.00174 -0.00003 0.00171 2.15127 D7 2.10868 0.00006 0.00100 0.00042 0.00142 2.11010 D8 -0.02108 -0.00000 0.00177 -0.00019 0.00158 -0.01949 D9 -2.04356 0.00008 0.00174 0.00090 0.00264 -2.04092 D10 1.04479 -0.00009 0.00022 -0.00231 -0.00209 1.04270 D11 -3.14082 -0.00006 0.00021 -0.00182 -0.00161 3.14076 D12 -1.04396 -0.00001 0.00018 -0.00076 -0.00058 -1.04454 D13 -3.09919 -0.00002 -0.00023 -0.00174 -0.00197 -3.10116 D14 -1.00162 0.00000 -0.00024 -0.00125 -0.00148 -1.00310 D15 1.09524 0.00006 -0.00027 -0.00019 -0.00046 1.09479 D16 -1.09638 -0.00001 -0.00022 -0.00188 -0.00210 -1.09848 D17 1.00120 0.00001 -0.00022 -0.00139 -0.00162 0.99958 D18 3.09806 0.00007 -0.00026 -0.00033 -0.00059 3.09747 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002585 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-7.283044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.605438 0.109543 1.921409 2 6 0 -0.005024 0.019615 1.009686 3 6 0 1.401602 -0.559477 1.297312 4 6 0 2.540280 0.396816 0.924278 5 1 0 2.464808 1.338041 1.482851 6 1 0 3.521587 -0.041802 1.140578 7 1 0 2.513291 0.644659 -0.144069 8 1 0 1.535935 -1.501175 0.750505 9 1 0 0.058071 1.019868 0.565071 10 1 0 -0.570885 -0.606931 0.311754 11 1 0 1.488096 -0.819317 2.359728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095364 0.000000 3 C 2.205742 1.548120 0.000000 4 C 3.312452 2.574519 1.533048 0.000000 5 H 3.335859 2.839402 2.182981 1.097089 0.000000 6 H 4.202967 3.529574 2.187895 1.096419 1.771411 7 H 3.778759 2.839673 2.182515 1.097050 1.769180 8 H 2.924193 2.180489 1.097196 2.154362 3.075757 9 H 1.763120 1.096435 2.198996 2.584296 2.595369 10 H 1.762248 1.095384 2.205511 3.325964 3.790753 11 H 2.331906 2.180786 1.097145 2.155595 2.525287 6 7 8 9 10 6 H 0.000000 7 H 1.771499 0.000000 8 H 2.494943 2.521922 0.000000 9 H 3.668010 2.582977 2.928161 0.000000 10 H 4.213626 3.359522 2.330421 1.762450 0.000000 11 H 2.495184 3.076240 1.748377 2.940811 2.911822 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4379834 8.2424387 7.3119624 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9813945336 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000196 0.000478 -0.000089 Rot= 1.000000 -0.000026 -0.000009 0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139302532 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000080374 0.000198908 0.000027284 2 6 -0.000113273 -0.000227237 0.000025641 3 6 0.000035793 -0.000023284 -0.000202070 4 6 0.000025654 0.000051473 0.000153075 5 1 -0.000004434 0.000004003 -0.000001347 6 1 -0.000012865 0.000005252 -0.000003798 7 1 -0.000006175 0.000001982 -0.000003613 8 1 -0.000010972 -0.000005650 0.000000701 9 1 -0.000004178 0.000004121 -0.000003467 10 1 0.000012085 -0.000001676 -0.000000705 11 1 -0.000002009 -0.000007893 0.000008299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227237 RMS 0.000074279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154523 RMS 0.000037426 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.44D-07 DEPred=-7.28D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.76D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01192 0.04155 0.04210 0.04891 Eigenvalues --- 0.05225 0.05462 0.07597 0.10759 0.12394 Eigenvalues --- 0.13061 0.14233 0.15318 0.15959 0.16454 Eigenvalues --- 0.22371 0.29170 0.30724 0.33202 0.33532 Eigenvalues --- 0.33632 0.33937 0.34161 0.34204 0.34742 Eigenvalues --- 0.351601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.80705076D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02214 -0.02214 Iteration 1 RMS(Cart)= 0.00006304 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06994 -0.00001 0.00000 -0.00002 -0.00002 2.06992 R2 2.92552 0.00000 -0.00000 0.00003 0.00003 2.92555 R3 2.07196 0.00000 -0.00000 0.00002 0.00001 2.07197 R4 2.06998 -0.00000 -0.00000 -0.00001 -0.00001 2.06996 R5 2.89704 0.00001 0.00000 0.00000 0.00001 2.89705 R6 2.07340 0.00000 0.00000 0.00001 0.00001 2.07341 R7 2.07330 0.00001 0.00001 0.00002 0.00003 2.07333 R8 2.07320 0.00000 0.00001 0.00000 0.00001 2.07321 R9 2.07193 -0.00001 -0.00001 -0.00004 -0.00005 2.07188 R10 2.07312 0.00000 0.00000 0.00002 0.00002 2.07314 A1 1.95423 0.00000 -0.00001 0.00001 -0.00000 1.95423 A2 1.86938 -0.00006 0.00001 0.00000 0.00002 1.86940 A3 1.86934 0.00006 -0.00002 0.00008 0.00006 1.86940 A4 1.94368 -0.00002 -0.00000 0.00006 0.00006 1.94374 A5 1.95389 0.00001 0.00000 -0.00012 -0.00012 1.95377 A6 1.86833 0.00000 0.00002 -0.00003 -0.00001 1.86832 A7 1.97831 0.00000 0.00002 0.00001 0.00003 1.97834 A8 1.91739 -0.00001 -0.00000 -0.00011 -0.00011 1.91728 A9 1.91785 0.00000 -0.00003 0.00002 -0.00000 1.91785 A10 1.89988 0.00006 -0.00001 0.00009 0.00007 1.89996 A11 1.90160 -0.00006 0.00002 0.00003 0.00005 1.90165 A12 1.84385 -0.00000 -0.00001 -0.00004 -0.00005 1.84380 A13 1.93926 -0.00000 -0.00001 -0.00002 -0.00003 1.93923 A14 1.94682 0.00000 0.00000 0.00003 0.00004 1.94686 A15 1.93865 -0.00001 -0.00001 -0.00006 -0.00006 1.93859 A16 1.88004 0.00000 0.00001 0.00004 0.00005 1.88009 A17 1.87581 0.00000 -0.00002 -0.00002 -0.00004 1.87577 A18 1.88022 0.00000 0.00002 0.00002 0.00004 1.88026 D1 -2.07345 0.00015 0.00000 0.00000 0.00000 -2.07345 D2 2.08014 0.00008 0.00000 -0.00004 -0.00003 2.08010 D3 0.05871 0.00009 0.00003 0.00006 0.00009 0.05879 D4 0.01912 0.00006 0.00001 0.00005 0.00006 0.01918 D5 -2.11048 -0.00001 0.00001 0.00001 0.00003 -2.11045 D6 2.15127 -0.00000 0.00004 0.00011 0.00015 2.15142 D7 2.11010 0.00006 0.00003 -0.00002 0.00001 2.11012 D8 -0.01949 -0.00001 0.00004 -0.00006 -0.00002 -0.01952 D9 -2.04092 -0.00001 0.00006 0.00004 0.00010 -2.04082 D10 1.04270 -0.00003 -0.00005 0.00003 -0.00002 1.04268 D11 3.14076 -0.00002 -0.00004 0.00009 0.00006 3.14082 D12 -1.04454 -0.00002 -0.00001 0.00010 0.00009 -1.04445 D13 -3.10116 0.00001 -0.00004 -0.00004 -0.00009 -3.10125 D14 -1.00310 0.00001 -0.00003 0.00002 -0.00001 -1.00311 D15 1.09479 0.00001 -0.00001 0.00003 0.00002 1.09481 D16 -1.09848 0.00001 -0.00005 -0.00003 -0.00007 -1.09856 D17 0.99958 0.00001 -0.00004 0.00004 0.00000 0.99958 D18 3.09747 0.00002 -0.00001 0.00005 0.00004 3.09750 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.324235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0954 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9693 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.1079 -DE/DX = -0.0001 ! ! A3 A(1,2,10) 107.1056 -DE/DX = 0.0001 ! ! A4 A(3,2,9) 111.3646 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9496 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.0475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3487 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8585 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8847 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.8551 -DE/DX = 0.0001 ! ! A11 A(4,3,11) 108.9537 -DE/DX = -0.0001 ! ! A12 A(8,3,11) 105.6448 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1112 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5447 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0764 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7184 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.476 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7289 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -118.8001 -DE/DX = 0.0002 ! ! D2 D(1,2,3,8) 119.183 -DE/DX = 0.0001 ! ! D3 D(1,2,3,11) 3.3636 -DE/DX = 0.0001 ! ! D4 D(9,2,3,4) 1.0952 -DE/DX = 0.0001 ! ! D5 D(9,2,3,8) -120.9217 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 123.2589 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 120.9001 -DE/DX = 0.0001 ! ! D8 D(10,2,3,8) -1.1168 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -116.9362 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.7421 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) 179.9523 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.8478 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -177.6833 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.4731 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.7267 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.9383 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.2719 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.4717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00641534 RMS(Int)= 0.00730530 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00730512 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00730512 Iteration 1 RMS(Cart)= 0.00399114 RMS(Int)= 0.00454197 Iteration 2 RMS(Cart)= 0.00248260 RMS(Int)= 0.00504777 Iteration 3 RMS(Cart)= 0.00154395 RMS(Int)= 0.00577823 Iteration 4 RMS(Cart)= 0.00096008 RMS(Int)= 0.00634002 Iteration 5 RMS(Cart)= 0.00059696 RMS(Int)= 0.00672009 Iteration 6 RMS(Cart)= 0.00037116 RMS(Int)= 0.00696623 Iteration 7 RMS(Cart)= 0.00023077 RMS(Int)= 0.00712264 Iteration 8 RMS(Cart)= 0.00014347 RMS(Int)= 0.00722110 Iteration 9 RMS(Cart)= 0.00008920 RMS(Int)= 0.00728276 Iteration 10 RMS(Cart)= 0.00005546 RMS(Int)= 0.00732126 Iteration 11 RMS(Cart)= 0.00003448 RMS(Int)= 0.00734527 Iteration 12 RMS(Cart)= 0.00002144 RMS(Int)= 0.00736021 Iteration 13 RMS(Cart)= 0.00001333 RMS(Int)= 0.00736952 Iteration 14 RMS(Cart)= 0.00000829 RMS(Int)= 0.00737530 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00737890 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738114 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738253 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738340 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585417 0.141617 1.926605 2 6 0 -0.006433 0.009815 1.006054 3 6 0 1.402430 -0.568016 1.285232 4 6 0 2.537202 0.399122 0.928554 5 1 0 2.451258 1.335030 1.494526 6 1 0 3.519907 -0.034640 1.148149 7 1 0 2.516078 0.655902 -0.137826 8 1 0 1.529336 -1.515207 0.746172 9 1 0 0.066663 1.006310 0.554552 10 1 0 -0.588763 -0.612478 0.317919 11 1 0 1.500060 -0.817617 2.349163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095449 0.000000 3 C 2.206009 1.548136 0.000000 4 C 3.288338 2.574421 1.533063 0.000000 5 H 3.291249 2.834615 2.182985 1.097102 0.000000 6 H 4.182194 3.529482 2.187919 1.096395 1.771435 7 H 3.761069 2.844108 2.182494 1.097063 1.769177 8 H 2.934394 2.179866 1.097207 2.171109 3.087689 9 H 1.747979 1.096448 2.190130 2.571404 2.584163 10 H 1.776666 1.095393 2.214164 3.341836 3.797225 11 H 2.334074 2.181309 1.097170 2.138749 2.503811 6 7 8 9 10 6 H 0.000000 7 H 1.771511 0.000000 8 H 2.513173 2.543389 0.000000 9 H 3.655247 2.569398 2.921332 0.000000 10 H 4.231354 3.384750 2.341937 1.762400 0.000000 11 H 2.476948 3.064093 1.748448 2.932911 2.920825 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3959994 8.2484327 7.3190021 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9927837098 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.00D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000166 -0.004264 -0.005945 Rot= 0.999998 -0.001508 0.000394 -0.000916 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139141101 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000863119 -0.002248174 -0.000253947 2 6 0.001546289 0.003935430 0.000546974 3 6 -0.000551160 0.000298323 0.002834491 4 6 0.000070177 -0.000940055 -0.002368766 5 1 -0.000289685 -0.000259110 0.000097116 6 1 -0.000009757 -0.000012266 0.000019217 7 1 0.000285137 0.000258178 -0.000091442 8 1 0.001463117 0.000919241 -0.000715954 9 1 -0.000119204 -0.000086683 -0.001615583 10 1 -0.000085664 -0.000494876 0.001406873 11 1 -0.001446131 -0.001370009 0.000141020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935430 RMS 0.001250885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098963 RMS 0.000726758 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01189 0.04142 0.04232 0.04890 Eigenvalues --- 0.05230 0.05462 0.07599 0.10747 0.12405 Eigenvalues --- 0.13065 0.14229 0.15316 0.15951 0.16445 Eigenvalues --- 0.22386 0.29174 0.30708 0.33203 0.33533 Eigenvalues --- 0.33633 0.33938 0.34162 0.34204 0.34742 Eigenvalues --- 0.351551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.53027922D-04 EMin= 2.93699895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02130368 RMS(Int)= 0.00045913 Iteration 2 RMS(Cart)= 0.00042415 RMS(Int)= 0.00010204 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010204 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07010 -0.00003 0.00000 -0.00024 -0.00024 2.06986 R2 2.92555 -0.00004 0.00000 0.00016 0.00016 2.92571 R3 2.07199 0.00058 0.00000 -0.00017 -0.00017 2.07182 R4 2.06999 -0.00056 0.00000 0.00003 0.00003 2.07003 R5 2.89707 -0.00001 0.00000 -0.00004 -0.00004 2.89703 R6 2.07342 -0.00027 0.00000 0.00009 0.00009 2.07351 R7 2.07335 0.00032 0.00000 0.00009 0.00009 2.07344 R8 2.07322 -0.00015 0.00000 0.00013 0.00013 2.07336 R9 2.07189 -0.00000 0.00000 -0.00034 -0.00034 2.07155 R10 2.07315 0.00014 0.00000 0.00002 0.00002 2.07317 A1 1.95450 0.00001 0.00000 -0.00033 -0.00062 1.95388 A2 1.84619 0.00097 0.00000 0.02672 0.02648 1.87267 A3 1.89155 -0.00086 0.00000 -0.02474 -0.02502 1.86653 A4 1.93137 0.00084 0.00000 0.01441 0.01432 1.94569 A5 1.96605 -0.00084 0.00000 -0.01441 -0.01453 1.95152 A6 1.86823 -0.00004 0.00000 0.00034 0.00042 1.86865 A7 1.97816 -0.00003 0.00000 0.00012 -0.00004 1.97813 A8 1.91651 0.00104 0.00000 -0.00066 -0.00083 1.91568 A9 1.91852 -0.00099 0.00000 0.00048 0.00031 1.91883 A10 1.92270 -0.00174 0.00000 -0.02440 -0.02439 1.89831 A11 1.87891 0.00179 0.00000 0.02526 0.02528 1.90418 A12 1.84391 -0.00007 0.00000 -0.00033 -0.00015 1.84376 A13 1.93923 -0.00065 0.00000 0.00081 0.00081 1.94004 A14 1.94686 -0.00003 0.00000 0.00033 0.00033 1.94719 A15 1.93859 0.00066 0.00000 -0.00147 -0.00147 1.93712 A16 1.88009 0.00022 0.00000 0.00008 0.00008 1.88017 A17 1.87577 0.00000 0.00000 -0.00022 -0.00022 1.87555 A18 1.88026 -0.00020 0.00000 0.00049 0.00049 1.88075 D1 -2.01062 -0.00210 0.00000 0.00000 0.00001 -2.01061 D2 2.11409 -0.00059 0.00000 0.03228 0.03230 2.14639 D3 0.09270 -0.00053 0.00000 0.03279 0.03278 0.12548 D4 0.04451 -0.00032 0.00000 0.04272 0.04280 0.08731 D5 -2.11396 0.00119 0.00000 0.07500 0.07509 -2.03887 D6 2.14783 0.00124 0.00000 0.07550 0.07557 2.22341 D7 2.13508 -0.00035 0.00000 0.04349 0.04339 2.17847 D8 -0.02340 0.00116 0.00000 0.07577 0.07568 0.05229 D9 -2.04479 0.00121 0.00000 0.07627 0.07617 -1.96862 D10 1.03220 0.00006 0.00000 0.00763 0.00763 1.03983 D11 3.13034 -0.00012 0.00000 0.00850 0.00850 3.13884 D12 -1.05494 0.00005 0.00000 0.00835 0.00835 -1.04659 D13 -3.09590 0.00007 0.00000 -0.01170 -0.01160 -3.10750 D14 -0.99776 -0.00011 0.00000 -0.01082 -0.01072 -1.00848 D15 1.10015 0.00006 0.00000 -0.01098 -0.01088 1.08927 D16 -1.09342 0.00007 0.00000 -0.01086 -0.01096 -1.10439 D17 1.00471 -0.00012 0.00000 -0.00999 -0.01009 0.99463 D18 3.10263 0.00006 0.00000 -0.01014 -0.01024 3.09238 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.074283 0.001800 NO RMS Displacement 0.021291 0.001200 NO Predicted change in Energy=-2.339297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.583772 0.155171 1.927663 2 6 0 -0.004557 0.020327 1.007850 3 6 0 1.401909 -0.562214 1.289791 4 6 0 2.540589 0.400405 0.933433 5 1 0 2.462286 1.334652 1.503381 6 1 0 3.521735 -0.039493 1.146809 7 1 0 2.515477 0.661567 -0.131806 8 1 0 1.537558 -1.493598 0.725794 9 1 0 0.057146 0.997842 0.515244 10 1 0 -0.592011 -0.632882 0.353525 11 1 0 1.485961 -0.841937 2.347418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095321 0.000000 3 C 2.205549 1.548222 0.000000 4 C 3.287896 2.574444 1.533042 0.000000 5 H 3.293882 2.838717 2.183603 1.097173 0.000000 6 H 4.183637 3.529536 2.188000 1.096216 1.771399 7 H 3.755422 2.839115 2.181424 1.097074 1.769098 8 H 2.943292 2.179367 1.097256 2.153238 3.075510 9 H 1.765163 1.096359 2.200473 2.588300 2.621937 10 H 1.760399 1.095411 2.203930 3.349203 3.810786 11 H 2.335426 2.181648 1.097217 2.157547 2.530445 6 7 8 9 10 6 H 0.000000 7 H 1.771694 0.000000 8 H 2.495723 2.517249 0.000000 9 H 3.671283 2.564204 2.905722 0.000000 10 H 4.231350 3.401121 2.326904 1.762617 0.000000 11 H 2.495948 3.076846 1.748425 2.963640 2.887436 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4374202 8.2426268 7.3114652 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9798635966 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.002904 0.009332 0.002721 Rot= 1.000000 0.000166 0.000272 0.000730 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139374581 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000269341 0.000793394 0.000116705 2 6 -0.000214570 -0.000915954 0.000175219 3 6 -0.000031152 -0.000074517 -0.000730517 4 6 -0.000185471 0.000292090 0.000469754 5 1 0.000027833 -0.000019662 0.000008138 6 1 0.000087779 -0.000034418 0.000030139 7 1 0.000044931 -0.000009307 0.000038535 8 1 0.000093749 0.000037069 -0.000053168 9 1 0.000057166 -0.000048026 -0.000034137 10 1 -0.000083183 -0.000028659 0.000033904 11 1 -0.000066424 0.000007991 -0.000054572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915954 RMS 0.000278666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623388 RMS 0.000156309 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-2.34D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.3673D+00 5.4158D-01 Trust test= 9.98D-01 RLast= 1.81D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01206 0.04157 0.04200 0.04894 Eigenvalues --- 0.05223 0.05464 0.07598 0.10665 0.12393 Eigenvalues --- 0.13060 0.14229 0.15319 0.15910 0.16492 Eigenvalues --- 0.22372 0.29170 0.30724 0.33208 0.33532 Eigenvalues --- 0.33625 0.33952 0.34167 0.34216 0.34748 Eigenvalues --- 0.351671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.18892633D-07 EMin= 2.93690651D-03 Quartic linear search produced a step of 0.03245. Iteration 1 RMS(Cart)= 0.00078842 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 0.00005 -0.00001 0.00016 0.00016 2.07001 R2 2.92571 -0.00015 0.00001 -0.00061 -0.00061 2.92511 R3 2.07182 -0.00002 -0.00001 -0.00010 -0.00011 2.07171 R4 2.07003 0.00004 0.00000 0.00019 0.00019 2.07022 R5 2.89703 -0.00000 -0.00000 0.00004 0.00004 2.89706 R6 2.07351 0.00001 0.00000 0.00006 0.00007 2.07358 R7 2.07344 -0.00006 0.00000 -0.00020 -0.00020 2.07324 R8 2.07336 -0.00001 0.00000 -0.00003 -0.00003 2.07333 R9 2.07155 0.00010 -0.00001 0.00033 0.00032 2.07187 R10 2.07317 -0.00004 0.00000 -0.00015 -0.00015 2.07302 A1 1.95388 0.00002 -0.00002 0.00020 0.00017 1.95405 A2 1.87267 -0.00018 0.00086 0.00018 0.00103 1.87371 A3 1.86653 0.00017 -0.00081 -0.00047 -0.00129 1.86524 A4 1.94569 -0.00021 0.00046 -0.00060 -0.00013 1.94556 A5 1.95152 0.00019 -0.00047 0.00063 0.00016 1.95168 A6 1.86865 0.00001 0.00001 0.00003 0.00005 1.86870 A7 1.97813 0.00003 -0.00000 0.00011 0.00010 1.97823 A8 1.91568 0.00005 -0.00003 0.00054 0.00051 1.91619 A9 1.91883 -0.00006 0.00001 -0.00022 -0.00022 1.91862 A10 1.89831 0.00015 -0.00079 -0.00054 -0.00133 1.89698 A11 1.90418 -0.00019 0.00082 -0.00016 0.00066 1.90485 A12 1.84376 0.00002 -0.00000 0.00027 0.00027 1.84404 A13 1.94004 0.00001 0.00003 0.00032 0.00034 1.94038 A14 1.94719 -0.00002 0.00001 -0.00030 -0.00029 1.94691 A15 1.93712 0.00006 -0.00005 0.00034 0.00029 1.93741 A16 1.88017 -0.00002 0.00000 -0.00037 -0.00037 1.87980 A17 1.87555 -0.00001 -0.00001 0.00021 0.00020 1.87575 A18 1.88075 -0.00002 0.00002 -0.00022 -0.00020 1.88055 D1 -2.01061 0.00062 0.00000 0.00000 -0.00000 -2.01062 D2 2.14639 0.00037 0.00105 0.00022 0.00127 2.14766 D3 0.12548 0.00035 0.00106 -0.00029 0.00077 0.12626 D4 0.08731 0.00026 0.00139 -0.00005 0.00135 0.08865 D5 -2.03887 0.00001 0.00244 0.00018 0.00262 -2.03626 D6 2.22341 -0.00001 0.00245 -0.00034 0.00212 2.22553 D7 2.17847 0.00026 0.00141 0.00002 0.00143 2.17989 D8 0.05229 0.00001 0.00246 0.00024 0.00270 0.05498 D9 -1.96862 -0.00001 0.00247 -0.00027 0.00220 -1.96642 D10 1.03983 -0.00011 0.00025 -0.00053 -0.00029 1.03954 D11 3.13884 -0.00014 0.00028 -0.00099 -0.00071 3.13813 D12 -1.04659 -0.00014 0.00027 -0.00124 -0.00096 -1.04755 D13 -3.10750 0.00008 -0.00038 -0.00016 -0.00053 -3.10803 D14 -1.00848 0.00006 -0.00035 -0.00061 -0.00096 -1.00944 D15 1.08927 0.00005 -0.00035 -0.00086 -0.00121 1.08807 D16 -1.10439 0.00008 -0.00036 -0.00021 -0.00057 -1.10495 D17 0.99463 0.00005 -0.00033 -0.00066 -0.00099 0.99363 D18 3.09238 0.00005 -0.00033 -0.00091 -0.00125 3.09114 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-4.858057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.583791 0.155274 1.927955 2 6 0 -0.004492 0.020489 1.008087 3 6 0 1.401695 -0.562014 1.289725 4 6 0 2.540482 0.400536 0.933444 5 1 0 2.462478 1.334932 1.503162 6 1 0 3.521578 -0.039571 1.147488 7 1 0 2.516178 0.661278 -0.131834 8 1 0 1.538261 -1.492710 0.724746 9 1 0 0.057317 0.997406 0.514436 10 1 0 -0.592740 -0.633240 0.354829 11 1 0 1.485355 -0.842541 2.347061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095405 0.000000 3 C 2.205447 1.547899 0.000000 4 C 3.287900 2.574277 1.533061 0.000000 5 H 3.294206 2.838802 2.183854 1.097159 0.000000 6 H 4.183437 3.529335 2.187939 1.096384 1.771286 7 H 3.756139 2.839684 2.181592 1.096993 1.769154 8 H 2.943921 2.179482 1.097292 2.152298 3.075008 9 H 1.765854 1.096302 2.200049 2.588036 2.622270 10 H 1.759705 1.095511 2.203832 3.349712 3.811394 11 H 2.335090 2.181127 1.097111 2.157973 2.531467 6 7 8 9 10 6 H 0.000000 7 H 1.771633 0.000000 8 H 2.494769 2.515893 0.000000 9 H 3.671127 2.564497 2.904841 0.000000 10 H 4.231827 3.402644 2.327378 1.762684 0.000000 11 H 2.495984 3.077172 1.748550 2.963648 2.886394 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4460457 8.2428266 7.3119884 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9829708536 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000163 0.000256 0.000154 Rot= 1.000000 -0.000011 -0.000017 0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139375070 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000359041 0.000909648 0.000097091 2 6 -0.000447633 -0.001048229 0.000126033 3 6 0.000116450 -0.000129169 -0.000876961 4 6 -0.000026464 0.000267689 0.000657552 5 1 0.000003077 0.000001138 0.000001272 6 1 0.000001890 -0.000000798 0.000001191 7 1 0.000000887 0.000000181 -0.000000758 8 1 -0.000006021 0.000003992 -0.000000207 9 1 -0.000001243 -0.000005211 0.000002075 10 1 -0.000006490 -0.000000246 -0.000001408 11 1 0.000006506 0.000001005 -0.000005879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048229 RMS 0.000329605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715134 RMS 0.000171493 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 69 out of 101 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= -4.89D-07 DEPred=-4.86D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.56D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.01180 0.04161 0.04212 0.04888 Eigenvalues --- 0.05198 0.05462 0.07584 0.10997 0.12389 Eigenvalues --- 0.13026 0.14198 0.15368 0.15944 0.16444 Eigenvalues --- 0.22353 0.29122 0.30647 0.33202 0.33535 Eigenvalues --- 0.33626 0.33889 0.34143 0.34216 0.34679 Eigenvalues --- 0.351101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.87859732D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01042 -0.01042 Iteration 1 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07001 0.00000 0.00000 0.00001 0.00001 2.07003 R2 2.92511 -0.00001 -0.00001 -0.00003 -0.00003 2.92507 R3 2.07171 -0.00001 -0.00000 -0.00001 -0.00002 2.07169 R4 2.07022 0.00000 0.00000 0.00001 0.00001 2.07023 R5 2.89706 -0.00000 0.00000 0.00000 0.00000 2.89707 R6 2.07358 -0.00000 0.00000 -0.00001 -0.00001 2.07357 R7 2.07324 -0.00001 -0.00000 -0.00002 -0.00002 2.07322 R8 2.07333 0.00000 -0.00000 0.00001 0.00001 2.07334 R9 2.07187 0.00000 0.00000 0.00000 0.00001 2.07187 R10 2.07302 0.00000 -0.00000 0.00000 0.00000 2.07302 A1 1.95405 -0.00001 0.00000 -0.00004 -0.00004 1.95401 A2 1.87371 -0.00026 0.00001 -0.00000 0.00001 1.87372 A3 1.86524 0.00026 -0.00001 -0.00002 -0.00003 1.86520 A4 1.94556 -0.00014 -0.00000 0.00003 0.00003 1.94559 A5 1.95168 0.00015 0.00000 0.00004 0.00004 1.95172 A6 1.86870 -0.00000 0.00000 -0.00001 -0.00001 1.86869 A7 1.97823 0.00000 0.00000 0.00002 0.00002 1.97825 A8 1.91619 -0.00001 0.00001 -0.00007 -0.00007 1.91612 A9 1.91862 0.00001 -0.00000 0.00007 0.00007 1.91869 A10 1.89698 0.00026 -0.00001 0.00001 -0.00000 1.89698 A11 1.90485 -0.00026 0.00001 -0.00004 -0.00003 1.90482 A12 1.84404 0.00000 0.00000 -0.00000 0.00000 1.84404 A13 1.94038 0.00000 0.00000 0.00002 0.00002 1.94041 A14 1.94691 -0.00000 -0.00000 -0.00002 -0.00002 1.94689 A15 1.93741 0.00000 0.00000 0.00001 0.00002 1.93743 A16 1.87980 -0.00000 -0.00000 -0.00002 -0.00003 1.87978 A17 1.87575 -0.00000 0.00000 0.00001 0.00001 1.87576 A18 1.88055 -0.00000 -0.00000 -0.00000 -0.00000 1.88054 D1 -2.01062 0.00072 -0.00000 0.00000 -0.00000 -2.01062 D2 2.14766 0.00039 0.00001 0.00002 0.00003 2.14769 D3 0.12626 0.00039 0.00001 0.00002 0.00003 0.12628 D4 0.08865 0.00029 0.00001 -0.00001 0.00000 0.08866 D5 -2.03626 -0.00004 0.00003 0.00001 0.00004 -2.03622 D6 2.22553 -0.00004 0.00002 0.00001 0.00003 2.22556 D7 2.17989 0.00029 0.00001 0.00003 0.00004 2.17994 D8 0.05498 -0.00004 0.00003 0.00005 0.00008 0.05506 D9 -1.96642 -0.00004 0.00002 0.00005 0.00007 -1.96635 D10 1.03954 -0.00011 -0.00000 0.00012 0.00012 1.03966 D11 3.13813 -0.00012 -0.00001 0.00010 0.00009 3.13822 D12 -1.04755 -0.00012 -0.00001 0.00009 0.00008 -1.04747 D13 -3.10803 0.00006 -0.00001 0.00005 0.00005 -3.10798 D14 -1.00944 0.00006 -0.00001 0.00003 0.00002 -1.00942 D15 1.08807 0.00006 -0.00001 0.00003 0.00001 1.08808 D16 -1.10495 0.00006 -0.00001 0.00004 0.00003 -1.10492 D17 0.99363 0.00006 -0.00001 0.00002 0.00000 0.99364 D18 3.09114 0.00006 -0.00001 0.00001 -0.00000 3.09114 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-5.345576D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5479 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9589 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.3555 -DE/DX = -0.0003 ! ! A3 A(1,2,10) 106.8702 -DE/DX = 0.0003 ! ! A4 A(3,2,9) 111.4722 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 111.8228 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.0686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3441 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7894 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9286 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.6889 -DE/DX = 0.0003 ! ! A11 A(4,3,11) 109.1396 -DE/DX = -0.0003 ! ! A12 A(8,3,11) 105.6555 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1757 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5495 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0054 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7048 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4728 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7474 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -115.1998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,8) 123.0517 -DE/DX = 0.0004 ! ! D3 D(1,2,3,11) 7.2339 -DE/DX = 0.0004 ! ! D4 D(9,2,3,4) 5.0795 -DE/DX = 0.0003 ! ! D5 D(9,2,3,8) -116.669 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 127.5132 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 124.8987 -DE/DX = 0.0003 ! ! D8 D(10,2,3,8) 3.1502 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -112.6676 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.5613 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.8015 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -60.0203 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -178.0769 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -57.8367 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 62.3416 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.3092 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.931 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 177.1092 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640243 RMS(Int)= 0.00730502 Iteration 2 RMS(Cart)= 0.00005465 RMS(Int)= 0.00730484 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00730484 Iteration 1 RMS(Cart)= 0.00398350 RMS(Int)= 0.00454235 Iteration 2 RMS(Cart)= 0.00247803 RMS(Int)= 0.00504815 Iteration 3 RMS(Cart)= 0.00154122 RMS(Int)= 0.00577871 Iteration 4 RMS(Cart)= 0.00095846 RMS(Int)= 0.00634064 Iteration 5 RMS(Cart)= 0.00059601 RMS(Int)= 0.00672085 Iteration 6 RMS(Cart)= 0.00037061 RMS(Int)= 0.00696709 Iteration 7 RMS(Cart)= 0.00023044 RMS(Int)= 0.00712359 Iteration 8 RMS(Cart)= 0.00014329 RMS(Int)= 0.00722211 Iteration 9 RMS(Cart)= 0.00008909 RMS(Int)= 0.00728381 Iteration 10 RMS(Cart)= 0.00005540 RMS(Int)= 0.00732235 Iteration 11 RMS(Cart)= 0.00003444 RMS(Int)= 0.00734638 Iteration 12 RMS(Cart)= 0.00002142 RMS(Int)= 0.00736134 Iteration 13 RMS(Cart)= 0.00001332 RMS(Int)= 0.00737065 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00737645 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00738005 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738229 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738369 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738455 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.563014 0.187212 1.931507 2 6 0 -0.005968 0.010712 1.004857 3 6 0 1.402524 -0.570381 1.277673 4 6 0 2.537276 0.402802 0.937725 5 1 0 2.449049 1.331688 1.514934 6 1 0 3.519790 -0.032610 1.154871 7 1 0 2.518676 0.672607 -0.125414 8 1 0 1.531597 -1.506645 0.720178 9 1 0 0.065160 0.983500 0.504360 10 1 0 -0.610453 -0.638275 0.361735 11 1 0 1.497684 -0.840770 2.336676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095505 0.000000 3 C 2.205626 1.547885 0.000000 4 C 3.262802 2.574166 1.533072 0.000000 5 H 3.248982 2.834124 2.183889 1.097170 0.000000 6 H 4.161824 3.529214 2.187943 1.096390 1.771282 7 H 3.736756 2.844195 2.181620 1.096999 1.769174 8 H 2.953619 2.178881 1.097293 2.169034 3.086987 9 H 1.750836 1.096300 2.191142 2.576116 2.612551 10 H 1.774222 1.095534 2.212607 3.365087 3.817221 11 H 2.338244 2.181681 1.097111 2.141095 2.509966 6 7 8 9 10 6 H 0.000000 7 H 1.771635 0.000000 8 H 2.512897 2.537419 0.000000 9 H 3.659251 2.552060 2.897903 0.000000 10 H 4.249095 3.427415 2.339002 1.762654 0.000000 11 H 2.477640 3.065065 1.748600 2.955921 2.895797 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4049746 8.2491801 7.3189371 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9944915874 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.01D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000038 -0.004215 -0.005626 Rot= 0.999998 -0.001507 0.000361 -0.000917 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139306779 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000587253 -0.001541236 -0.000090038 2 6 0.001274099 0.003104170 0.000450374 3 6 -0.000500215 0.000151239 0.002230106 4 6 0.000015680 -0.000699033 -0.001868175 5 1 -0.000290361 -0.000257993 0.000093300 6 1 -0.000016565 -0.000014145 0.000020834 7 1 0.000285170 0.000261279 -0.000090157 8 1 0.001446953 0.000940572 -0.000704673 9 1 -0.000145256 -0.000153305 -0.001598228 10 1 -0.000052210 -0.000427755 0.001434093 11 1 -0.001430044 -0.001363793 0.000122564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104170 RMS 0.001044034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595491 RMS 0.000638611 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01178 0.04147 0.04231 0.04887 Eigenvalues --- 0.05205 0.05463 0.07585 0.10982 0.12399 Eigenvalues --- 0.13029 0.14194 0.15366 0.15936 0.16438 Eigenvalues --- 0.22370 0.29128 0.30632 0.33203 0.33536 Eigenvalues --- 0.33627 0.33890 0.34143 0.34217 0.34679 Eigenvalues --- 0.351061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49450094D-04 EMin= 2.94386753D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02139195 RMS(Int)= 0.00045906 Iteration 2 RMS(Cart)= 0.00042672 RMS(Int)= 0.00010028 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010028 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07020 -0.00003 0.00000 0.00010 0.00010 2.07031 R2 2.92508 -0.00011 0.00000 -0.00107 -0.00107 2.92401 R3 2.07171 0.00058 0.00000 -0.00046 -0.00046 2.07125 R4 2.07026 -0.00056 0.00000 0.00035 0.00035 2.07061 R5 2.89709 -0.00005 0.00000 -0.00009 -0.00009 2.89699 R6 2.07358 -0.00027 0.00000 -0.00004 -0.00004 2.07354 R7 2.07324 0.00033 0.00000 -0.00032 -0.00032 2.07292 R8 2.07335 -0.00015 0.00000 0.00015 0.00015 2.07350 R9 2.07188 -0.00001 0.00000 0.00008 0.00008 2.07196 R10 2.07303 0.00015 0.00000 -0.00005 -0.00005 2.07298 A1 1.95421 -0.00002 0.00000 -0.00112 -0.00140 1.95281 A2 1.85063 0.00077 0.00000 0.02673 0.02651 1.87714 A3 1.88750 -0.00066 0.00000 -0.02559 -0.02588 1.86162 A4 1.93322 0.00072 0.00000 0.01420 0.01411 1.94734 A5 1.96401 -0.00073 0.00000 -0.01311 -0.01322 1.95079 A6 1.86863 -0.00003 0.00000 0.00055 0.00062 1.86925 A7 1.97810 -0.00010 0.00000 0.00023 0.00007 1.97817 A8 1.91538 0.00103 0.00000 -0.00100 -0.00118 1.91420 A9 1.91939 -0.00095 0.00000 0.00115 0.00098 1.92037 A10 1.91975 -0.00151 0.00000 -0.02477 -0.02476 1.89499 A11 1.88209 0.00160 0.00000 0.02457 0.02458 1.90667 A12 1.84411 -0.00007 0.00000 0.00021 0.00039 1.84450 A13 1.94041 -0.00065 0.00000 0.00128 0.00128 1.94169 A14 1.94689 -0.00004 0.00000 -0.00018 -0.00018 1.94671 A15 1.93743 0.00066 0.00000 -0.00077 -0.00077 1.93666 A16 1.87978 0.00022 0.00000 -0.00062 -0.00062 1.87916 A17 1.87576 -0.00000 0.00000 0.00009 0.00009 1.87586 A18 1.88054 -0.00019 0.00000 0.00017 0.00017 1.88071 D1 -1.94779 -0.00154 0.00000 0.00000 0.00001 -1.94778 D2 2.18167 -0.00028 0.00000 0.03285 0.03288 2.21454 D3 0.16019 -0.00024 0.00000 0.03252 0.03253 0.19272 D4 0.11395 -0.00010 0.00000 0.04224 0.04232 0.15627 D5 -2.03978 0.00116 0.00000 0.07510 0.07519 -1.96459 D6 2.22194 0.00120 0.00000 0.07477 0.07484 2.29677 D7 2.20495 -0.00013 0.00000 0.04398 0.04388 2.24883 D8 0.05122 0.00113 0.00000 0.07683 0.07675 0.12797 D9 -1.97025 0.00116 0.00000 0.07650 0.07640 -1.89386 D10 1.02918 -0.00003 0.00000 0.00940 0.00940 1.03858 D11 3.12774 -0.00021 0.00000 0.00937 0.00937 3.13711 D12 -1.05795 -0.00003 0.00000 0.00895 0.00895 -1.04901 D13 -3.10268 0.00011 0.00000 -0.01044 -0.01033 -3.11301 D14 -1.00412 -0.00008 0.00000 -0.01047 -0.01036 -1.01448 D15 1.09338 0.00010 0.00000 -0.01089 -0.01079 1.08259 D16 -1.09975 0.00011 0.00000 -0.00963 -0.00974 -1.10949 D17 0.99881 -0.00007 0.00000 -0.00967 -0.00977 0.98904 D18 3.09630 0.00011 0.00000 -0.01009 -0.01019 3.08611 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.073742 0.001800 NO RMS Displacement 0.021375 0.001200 NO Predicted change in Energy=-2.321206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.560905 0.200441 1.931711 2 6 0 -0.003835 0.020752 1.005625 3 6 0 1.401620 -0.564391 1.282199 4 6 0 2.540371 0.404157 0.942614 5 1 0 2.460763 1.331153 1.524249 6 1 0 3.521253 -0.037957 1.153734 7 1 0 2.518646 0.678565 -0.119260 8 1 0 1.539909 -1.484265 0.700212 9 1 0 0.055059 0.972573 0.465337 10 1 0 -0.614027 -0.657170 0.398429 11 1 0 1.483467 -0.864018 2.334250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095559 0.000000 3 C 2.204164 1.547317 0.000000 4 C 3.261553 2.573705 1.533023 0.000000 5 H 3.251925 2.839078 2.184825 1.097250 0.000000 6 H 4.162463 3.528686 2.187802 1.096433 1.770984 7 H 3.730780 2.839189 2.181003 1.096973 1.769278 8 H 2.961122 2.177498 1.097270 2.150772 3.074668 9 H 1.768008 1.096058 2.200625 2.593774 2.652788 10 H 1.757633 1.095719 2.202837 3.372356 3.830826 11 H 2.339779 2.181771 1.096944 2.159158 2.535741 6 7 8 9 10 6 H 0.000000 7 H 1.771762 0.000000 8 H 2.494636 2.511432 0.000000 9 H 3.675535 2.549010 2.880277 0.000000 10 H 4.249053 3.444681 2.326929 1.763014 0.000000 11 H 2.495709 3.077477 1.748706 2.984334 2.861760 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4584848 8.2445693 7.3137272 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9902296941 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003113 0.008915 0.001885 Rot= 1.000000 0.000204 0.000362 0.000692 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139537818 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000585035 0.001537519 0.000031004 2 6 -0.000880875 -0.001726292 0.000638737 3 6 0.000224163 -0.000144615 -0.001701517 4 6 0.000047326 0.000438588 0.001048294 5 1 -0.000038599 -0.000011233 -0.000018480 6 1 -0.000023087 0.000006402 -0.000010394 7 1 -0.000002224 -0.000000405 0.000023181 8 1 0.000102987 -0.000055427 -0.000040950 9 1 0.000049752 0.000043865 -0.000078640 10 1 0.000091002 -0.000034369 0.000032179 11 1 -0.000155481 -0.000054035 0.000076586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726292 RMS 0.000582669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161675 RMS 0.000284170 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.32D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.3673D+00 5.4241D-01 Trust test= 9.95D-01 RLast= 1.81D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01214 0.04160 0.04206 0.04888 Eigenvalues --- 0.05194 0.05462 0.07583 0.10853 0.12387 Eigenvalues --- 0.13025 0.14202 0.15386 0.15932 0.16326 Eigenvalues --- 0.22356 0.29122 0.30646 0.33202 0.33536 Eigenvalues --- 0.33628 0.33867 0.34138 0.34217 0.34677 Eigenvalues --- 0.351091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.95907651D-07 EMin= 2.94295186D-03 Quartic linear search produced a step of 0.02858. Iteration 1 RMS(Cart)= 0.00077189 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07031 -0.00002 0.00000 -0.00009 -0.00009 2.07022 R2 2.92401 -0.00004 -0.00003 -0.00004 -0.00007 2.92394 R3 2.07125 0.00008 -0.00001 0.00020 0.00018 2.07143 R4 2.07061 -0.00005 0.00001 -0.00009 -0.00008 2.07053 R5 2.89699 0.00003 -0.00000 0.00007 0.00007 2.89706 R6 2.07354 0.00008 -0.00000 0.00024 0.00024 2.07378 R7 2.07292 0.00008 -0.00001 0.00025 0.00024 2.07316 R8 2.07350 -0.00002 0.00000 -0.00005 -0.00004 2.07346 R9 2.07196 -0.00003 0.00000 -0.00011 -0.00010 2.07185 R10 2.07298 -0.00002 -0.00000 -0.00006 -0.00006 2.07292 A1 1.95281 0.00012 -0.00004 0.00095 0.00090 1.95371 A2 1.87714 -0.00043 0.00076 0.00002 0.00077 1.87791 A3 1.86162 0.00045 -0.00074 0.00049 -0.00026 1.86136 A4 1.94734 -0.00029 0.00040 -0.00070 -0.00030 1.94704 A5 1.95079 0.00009 -0.00038 -0.00079 -0.00117 1.94961 A6 1.86925 0.00007 0.00002 0.00008 0.00009 1.86934 A7 1.97817 -0.00001 0.00000 -0.00013 -0.00013 1.97803 A8 1.91420 0.00009 -0.00003 0.00077 0.00073 1.91493 A9 1.92037 -0.00012 0.00003 -0.00110 -0.00107 1.91929 A10 1.89499 0.00036 -0.00071 -0.00006 -0.00077 1.89421 A11 1.90667 -0.00030 0.00070 0.00063 0.00133 1.90800 A12 1.84450 -0.00001 0.00001 -0.00008 -0.00007 1.84443 A13 1.94169 -0.00004 0.00004 -0.00015 -0.00011 1.94157 A14 1.94671 0.00001 -0.00001 0.00016 0.00015 1.94686 A15 1.93666 0.00000 -0.00002 -0.00026 -0.00029 1.93637 A16 1.87916 0.00003 -0.00002 0.00033 0.00031 1.87947 A17 1.87586 0.00000 0.00000 -0.00014 -0.00013 1.87572 A18 1.88071 -0.00000 0.00000 0.00008 0.00008 1.88079 D1 -1.94778 0.00116 0.00000 0.00000 -0.00000 -1.94778 D2 2.21454 0.00064 0.00094 -0.00038 0.00055 2.21510 D3 0.19272 0.00067 0.00093 -0.00010 0.00083 0.19355 D4 0.15627 0.00049 0.00121 0.00020 0.00141 0.15768 D5 -1.96459 -0.00002 0.00215 -0.00019 0.00196 -1.96262 D6 2.29677 0.00000 0.00214 0.00010 0.00224 2.29901 D7 2.24883 0.00044 0.00125 -0.00073 0.00052 2.24935 D8 0.12797 -0.00008 0.00219 -0.00111 0.00108 0.12905 D9 -1.89386 -0.00005 0.00218 -0.00083 0.00135 -1.89250 D10 1.03858 -0.00027 0.00027 -0.00188 -0.00161 1.03697 D11 3.13711 -0.00025 0.00027 -0.00146 -0.00119 3.13592 D12 -1.04901 -0.00025 0.00026 -0.00143 -0.00118 -1.05019 D13 -3.11301 0.00010 -0.00030 -0.00103 -0.00133 -3.11433 D14 -1.01448 0.00011 -0.00030 -0.00061 -0.00091 -1.01539 D15 1.08259 0.00012 -0.00031 -0.00059 -0.00089 1.08170 D16 -1.10949 0.00012 -0.00028 -0.00083 -0.00112 -1.11060 D17 0.98904 0.00014 -0.00028 -0.00041 -0.00070 0.98834 D18 3.08611 0.00014 -0.00029 -0.00039 -0.00068 3.08543 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002101 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-6.220630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.561197 0.200841 1.932023 2 6 0 -0.003715 0.021169 1.006238 3 6 0 1.401646 -0.564451 1.282073 4 6 0 2.540421 0.404158 0.942577 5 1 0 2.460106 1.331468 1.523568 6 1 0 3.521307 -0.037576 1.154188 7 1 0 2.518821 0.677990 -0.119414 8 1 0 1.540498 -1.483935 0.699366 9 1 0 0.055531 0.972614 0.465129 10 1 0 -0.613450 -0.657334 0.399302 11 1 0 1.482355 -0.865103 2.334050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095512 0.000000 3 C 2.204736 1.547280 0.000000 4 C 3.261959 2.573589 1.533058 0.000000 5 H 3.251680 2.838121 2.184757 1.097227 0.000000 6 H 4.162776 3.528614 2.187901 1.096378 1.771121 7 H 3.731297 2.839312 2.180803 1.096939 1.769145 8 H 2.962269 2.178096 1.097396 2.150324 3.074326 9 H 1.768549 1.096155 2.200452 2.593410 2.651613 10 H 1.757392 1.095679 2.201936 3.371767 3.829628 11 H 2.339652 2.181048 1.097070 2.160260 2.537283 6 7 8 9 10 6 H 0.000000 7 H 1.771744 0.000000 8 H 2.494478 2.510266 0.000000 9 H 3.675171 2.548782 2.880039 0.000000 10 H 4.248548 3.444310 2.326542 1.763121 0.000000 11 H 2.496838 3.078130 1.748864 2.984275 2.859863 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4551721 8.2455048 7.3142113 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9908920216 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000154 0.000444 0.000447 Rot= 1.000000 -0.000036 -0.000057 0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139538431 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000654516 0.001579247 0.000074225 2 6 -0.000840220 -0.001829737 0.000368133 3 6 0.000232612 -0.000199450 -0.001582862 4 6 -0.000029308 0.000450478 0.001154624 5 1 -0.000001550 -0.000000244 0.000002048 6 1 0.000003651 0.000002355 -0.000000300 7 1 -0.000001420 -0.000004169 0.000001569 8 1 -0.000010821 -0.000004784 0.000001945 9 1 -0.000009642 0.000003138 -0.000012599 10 1 0.000001739 0.000004587 -0.000005293 11 1 0.000000442 -0.000001420 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829737 RMS 0.000583982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243928 RMS 0.000298323 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.13D-07 DEPred=-6.22D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 5.79D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.01202 0.04121 0.04207 0.04889 Eigenvalues --- 0.05136 0.05451 0.07521 0.11159 0.12393 Eigenvalues --- 0.13001 0.14202 0.15747 0.16037 0.16436 Eigenvalues --- 0.22298 0.29107 0.30739 0.33216 0.33551 Eigenvalues --- 0.33631 0.33836 0.34120 0.34223 0.34639 Eigenvalues --- 0.350311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10932503D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04513 -0.04513 Iteration 1 RMS(Cart)= 0.00008730 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07022 -0.00001 -0.00000 -0.00003 -0.00004 2.07018 R2 2.92394 0.00001 -0.00000 0.00003 0.00003 2.92396 R3 2.07143 0.00001 0.00001 0.00002 0.00002 2.07146 R4 2.07053 -0.00000 -0.00000 0.00001 0.00000 2.07054 R5 2.89706 0.00001 0.00000 0.00000 0.00001 2.89707 R6 2.07378 0.00000 0.00001 -0.00000 0.00001 2.07378 R7 2.07316 -0.00000 0.00001 -0.00001 0.00000 2.07316 R8 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 R9 2.07185 0.00000 -0.00000 0.00001 0.00000 2.07186 R10 2.07292 -0.00000 -0.00000 -0.00000 -0.00001 2.07291 A1 1.95371 -0.00001 0.00004 -0.00010 -0.00006 1.95366 A2 1.87791 -0.00045 0.00003 0.00003 0.00006 1.87798 A3 1.86136 0.00046 -0.00001 0.00003 0.00002 1.86138 A4 1.94704 -0.00023 -0.00001 0.00012 0.00011 1.94715 A5 1.94961 0.00024 -0.00005 0.00002 -0.00003 1.94958 A6 1.86934 -0.00001 0.00000 -0.00011 -0.00011 1.86924 A7 1.97803 0.00001 -0.00001 0.00008 0.00008 1.97811 A8 1.91493 -0.00002 0.00003 -0.00012 -0.00009 1.91484 A9 1.91929 0.00001 -0.00005 0.00002 -0.00003 1.91927 A10 1.89421 0.00046 -0.00003 0.00012 0.00008 1.89430 A11 1.90800 -0.00046 0.00006 -0.00007 -0.00001 1.90799 A12 1.84443 -0.00000 -0.00000 -0.00003 -0.00004 1.84440 A13 1.94157 -0.00000 -0.00001 -0.00003 -0.00004 1.94154 A14 1.94686 0.00001 0.00001 0.00003 0.00004 1.94690 A15 1.93637 -0.00001 -0.00001 -0.00001 -0.00002 1.93635 A16 1.87947 -0.00000 0.00001 -0.00001 0.00000 1.87947 A17 1.87572 0.00000 -0.00001 0.00003 0.00002 1.87575 A18 1.88079 -0.00000 0.00000 -0.00001 -0.00000 1.88079 D1 -1.94778 0.00124 -0.00000 0.00000 -0.00000 -1.94779 D2 2.21510 0.00066 0.00003 -0.00012 -0.00009 2.21500 D3 0.19355 0.00067 0.00004 -0.00001 0.00002 0.19357 D4 0.15768 0.00050 0.00006 0.00006 0.00012 0.15780 D5 -1.96262 -0.00008 0.00009 -0.00006 0.00003 -1.96260 D6 2.29901 -0.00007 0.00010 0.00004 0.00014 2.29915 D7 2.24935 0.00050 0.00002 0.00001 0.00004 2.24939 D8 0.12905 -0.00008 0.00005 -0.00010 -0.00006 0.12899 D9 -1.89250 -0.00007 0.00006 -0.00000 0.00006 -1.89245 D10 1.03697 -0.00021 -0.00007 -0.00004 -0.00011 1.03685 D11 3.13592 -0.00021 -0.00005 -0.00005 -0.00011 3.13581 D12 -1.05019 -0.00021 -0.00005 -0.00005 -0.00010 -1.05029 D13 -3.11433 0.00010 -0.00006 -0.00006 -0.00012 -3.11445 D14 -1.01539 0.00010 -0.00004 -0.00007 -0.00011 -1.01550 D15 1.08170 0.00010 -0.00004 -0.00007 -0.00011 1.08159 D16 -1.11060 0.00010 -0.00005 -0.00007 -0.00012 -1.11073 D17 0.98834 0.00010 -0.00003 -0.00009 -0.00012 0.98823 D18 3.08543 0.00011 -0.00003 -0.00008 -0.00011 3.08532 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.864315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5473 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0957 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9394 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.5965 -DE/DX = -0.0004 ! ! A3 A(1,2,10) 106.648 -DE/DX = 0.0005 ! ! A4 A(3,2,9) 111.557 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 111.7046 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.1055 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3328 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7177 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9675 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.5305 -DE/DX = 0.0005 ! ! A11 A(4,3,11) 109.3204 -DE/DX = -0.0005 ! ! A12 A(8,3,11) 105.6783 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2439 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5469 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9461 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6858 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.471 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7615 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -111.5998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,8) 126.9157 -DE/DX = 0.0007 ! ! D3 D(1,2,3,11) 11.0894 -DE/DX = 0.0007 ! ! D4 D(9,2,3,4) 9.0344 -DE/DX = 0.0005 ! ! D5 D(9,2,3,8) -112.45 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 131.7237 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 128.8782 -DE/DX = 0.0005 ! ! D8 D(10,2,3,8) 7.3938 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -108.4325 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.4138 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.6747 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.1712 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -178.4382 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.1773 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.9768 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.633 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.628 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.782 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00638919 RMS(Int)= 0.00730549 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00730531 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00730531 Iteration 1 RMS(Cart)= 0.00397561 RMS(Int)= 0.00454318 Iteration 2 RMS(Cart)= 0.00247340 RMS(Int)= 0.00504904 Iteration 3 RMS(Cart)= 0.00153853 RMS(Int)= 0.00577979 Iteration 4 RMS(Cart)= 0.00095691 RMS(Int)= 0.00634196 Iteration 5 RMS(Cart)= 0.00059512 RMS(Int)= 0.00672239 Iteration 6 RMS(Cart)= 0.00037011 RMS(Int)= 0.00696881 Iteration 7 RMS(Cart)= 0.00023016 RMS(Int)= 0.00712544 Iteration 8 RMS(Cart)= 0.00014313 RMS(Int)= 0.00722406 Iteration 9 RMS(Cart)= 0.00008901 RMS(Int)= 0.00728584 Iteration 10 RMS(Cart)= 0.00005535 RMS(Int)= 0.00732443 Iteration 11 RMS(Cart)= 0.00003442 RMS(Int)= 0.00734849 Iteration 12 RMS(Cart)= 0.00002140 RMS(Int)= 0.00736348 Iteration 13 RMS(Cart)= 0.00001331 RMS(Int)= 0.00737280 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00737861 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00738222 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738447 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738586 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738673 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00738727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.539702 0.232562 1.933988 2 6 0 -0.005273 0.011502 1.003490 3 6 0 1.402525 -0.572629 1.269993 4 6 0 2.537198 0.406363 0.946872 5 1 0 2.446690 1.328017 1.535333 6 1 0 3.519520 -0.030721 1.161474 7 1 0 2.521121 0.689289 -0.112832 8 1 0 1.533617 -1.497799 0.694516 9 1 0 0.062457 0.958470 0.455528 10 1 0 -0.630792 -0.661847 0.406936 11 1 0 1.494961 -0.863365 2.323802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095586 0.000000 3 C 2.204873 1.547297 0.000000 4 C 3.236034 2.573573 1.533073 0.000000 5 H 3.205852 2.833407 2.184752 1.097235 0.000000 6 H 4.140456 3.528584 2.187946 1.096382 1.771131 7 H 3.710351 2.843982 2.180802 1.096941 1.769170 8 H 2.971379 2.177530 1.097406 2.167185 3.086408 9 H 1.753677 1.096174 2.191666 2.582747 2.643315 10 H 1.772048 1.095696 2.210703 3.386556 3.834545 11 H 2.343685 2.181586 1.097080 2.143455 2.515875 6 7 8 9 10 6 H 0.000000 7 H 1.771742 0.000000 8 H 2.512803 2.531863 0.000000 9 H 3.664443 2.537818 2.873097 0.000000 10 H 4.265295 3.468470 2.337988 1.763060 0.000000 11 H 2.478536 3.066092 1.748877 2.976843 2.869462 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4150758 8.2517823 7.3206763 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0013684078 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000216 -0.004059 -0.005259 Rot= 0.999998 -0.001516 0.000321 -0.000909 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139558035 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309317 -0.000874618 -0.000000798 2 6 0.000987477 0.002304354 0.000443354 3 6 -0.000442162 0.000030277 0.001636987 4 6 -0.000036644 -0.000485804 -0.001392229 5 1 -0.000291944 -0.000257513 0.000089774 6 1 -0.000023410 -0.000016045 0.000021015 7 1 0.000285308 0.000264619 -0.000088779 8 1 0.001431853 0.000959183 -0.000690347 9 1 -0.000172161 -0.000214016 -0.001577188 10 1 -0.000015049 -0.000355748 0.001453370 11 1 -0.001413951 -0.001354689 0.000104841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304354 RMS 0.000867050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413981 RMS 0.000572698 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01198 0.04109 0.04227 0.04888 Eigenvalues --- 0.05141 0.05450 0.07523 0.11153 0.12404 Eigenvalues --- 0.13004 0.14198 0.15736 0.16030 0.16439 Eigenvalues --- 0.22316 0.29112 0.30724 0.33216 0.33551 Eigenvalues --- 0.33632 0.33836 0.34120 0.34224 0.34639 Eigenvalues --- 0.350271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49500386D-04 EMin= 2.92735850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02127202 RMS(Int)= 0.00045881 Iteration 2 RMS(Cart)= 0.00042511 RMS(Int)= 0.00010184 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010184 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07036 -0.00003 0.00000 -0.00041 -0.00041 2.06995 R2 2.92397 -0.00018 0.00000 -0.00098 -0.00098 2.92299 R3 2.07147 0.00059 0.00000 0.00012 0.00012 2.07159 R4 2.07057 -0.00056 0.00000 0.00019 0.00019 2.07076 R5 2.89709 -0.00008 0.00000 -0.00002 -0.00002 2.89706 R6 2.07380 -0.00028 0.00000 0.00027 0.00027 2.07406 R7 2.07318 0.00034 0.00000 0.00006 0.00006 2.07324 R8 2.07347 -0.00014 0.00000 0.00007 0.00007 2.07354 R9 2.07186 -0.00001 0.00000 0.00000 0.00000 2.07186 R10 2.07292 0.00015 0.00000 -0.00016 -0.00016 2.07276 A1 1.95380 -0.00004 0.00000 -0.00098 -0.00127 1.95253 A2 1.85500 0.00059 0.00000 0.02737 0.02713 1.88213 A3 1.88381 -0.00046 0.00000 -0.02479 -0.02508 1.85873 A4 1.93479 0.00060 0.00000 0.01452 0.01443 1.94922 A5 1.96188 -0.00062 0.00000 -0.01446 -0.01457 1.94731 A6 1.86921 -0.00002 0.00000 -0.00019 -0.00011 1.86909 A7 1.97798 -0.00017 0.00000 0.00058 0.00043 1.97841 A8 1.91413 0.00103 0.00000 -0.00092 -0.00108 1.91305 A9 1.92000 -0.00092 0.00000 -0.00075 -0.00092 1.91908 A10 1.91710 -0.00129 0.00000 -0.02394 -0.02392 1.89318 A11 1.88528 0.00141 0.00000 0.02533 0.02536 1.91063 A12 1.84443 -0.00007 0.00000 -0.00009 0.00009 1.84452 A13 1.94154 -0.00065 0.00000 0.00054 0.00054 1.94208 A14 1.94690 -0.00004 0.00000 0.00048 0.00048 1.94738 A15 1.93635 0.00066 0.00000 -0.00122 -0.00122 1.93513 A16 1.87947 0.00023 0.00000 -0.00017 -0.00017 1.87930 A17 1.87575 -0.00000 0.00000 0.00020 0.00020 1.87595 A18 1.88078 -0.00019 0.00000 0.00019 0.00019 1.88097 D1 -1.88496 -0.00101 0.00000 0.00000 0.00001 -1.88495 D2 2.24897 0.00002 0.00000 0.03138 0.03140 2.28037 D3 0.22748 0.00003 0.00000 0.03244 0.03244 0.25992 D4 0.18306 0.00010 0.00000 0.04350 0.04359 0.22664 D5 -1.96620 0.00113 0.00000 0.07488 0.07498 -1.89122 D6 2.29550 0.00115 0.00000 0.07595 0.07601 2.37151 D7 2.27445 0.00008 0.00000 0.04356 0.04346 2.31791 D8 0.12519 0.00110 0.00000 0.07494 0.07485 0.20005 D9 -1.89630 0.00112 0.00000 0.07600 0.07589 -1.82040 D10 1.02638 -0.00011 0.00000 0.00661 0.00661 1.03299 D11 3.12533 -0.00029 0.00000 0.00708 0.00709 3.13242 D12 -1.06077 -0.00011 0.00000 0.00681 0.00682 -1.05396 D13 -3.10918 0.00014 0.00000 -0.01212 -0.01202 -3.12121 D14 -1.01023 -0.00004 0.00000 -0.01164 -0.01154 -1.02178 D15 1.08685 0.00014 0.00000 -0.01191 -0.01182 1.07503 D16 -1.10552 0.00016 0.00000 -0.01091 -0.01101 -1.11653 D17 0.99343 -0.00003 0.00000 -0.01043 -0.01054 0.98290 D18 3.09052 0.00015 0.00000 -0.01071 -0.01081 3.07971 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.071775 0.001800 NO RMS Displacement 0.021262 0.001200 NO Predicted change in Energy=-2.317195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.537094 0.245318 1.934240 2 6 0 -0.003075 0.021841 1.004340 3 6 0 1.401774 -0.566657 1.273784 4 6 0 2.540804 0.407567 0.951650 5 1 0 2.457036 1.327693 1.543559 6 1 0 3.521571 -0.035214 1.161638 7 1 0 2.522505 0.693943 -0.107003 8 1 0 1.541576 -1.475461 0.674503 9 1 0 0.050772 0.946238 0.417547 10 1 0 -0.632799 -0.678751 0.444526 11 1 0 1.479251 -0.886677 2.320319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095368 0.000000 3 C 2.203341 1.546781 0.000000 4 C 3.235006 2.573496 1.533060 0.000000 5 H 3.207644 2.836927 2.185158 1.097272 0.000000 6 H 4.141059 3.528616 2.188275 1.096382 1.771049 7 H 3.705278 2.839958 2.179845 1.096856 1.769260 8 H 2.978068 2.176386 1.097546 2.149665 3.074247 9 H 1.771224 1.096237 2.201635 2.603016 2.683937 10 H 1.755651 1.095798 2.199936 3.392494 3.844576 11 H 2.344380 2.180481 1.097110 2.162225 2.542214 6 7 8 9 10 6 H 0.000000 7 H 1.771794 0.000000 8 H 2.496395 2.505851 0.000000 9 H 3.682847 2.539345 2.855372 0.000000 10 H 4.264643 3.484884 2.327132 1.763118 0.000000 11 H 2.497719 3.078739 1.749074 3.003443 2.832417 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4707894 8.2451900 7.3149550 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9942779035 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003279 0.009458 0.001742 Rot= 1.000000 0.000133 0.000337 0.000734 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139785043 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000791958 0.002214402 0.000074984 2 6 -0.000949924 -0.002490066 0.000482222 3 6 0.000169916 -0.000268899 -0.002145267 4 6 -0.000153405 0.000566619 0.001517616 5 1 0.000025415 0.000015448 -0.000013341 6 1 -0.000032735 -0.000024915 0.000012176 7 1 0.000019303 0.000041874 -0.000011944 8 1 0.000086445 0.000054274 -0.000036102 9 1 0.000094064 -0.000055071 0.000093865 10 1 -0.000030747 -0.000057456 0.000041040 11 1 -0.000020290 0.000003790 -0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490066 RMS 0.000783678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685639 RMS 0.000408420 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.32D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.3673D+00 5.4086D-01 Trust test= 9.80D-01 RLast= 1.80D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.01228 0.04141 0.04204 0.04891 Eigenvalues --- 0.05135 0.05452 0.07529 0.11095 0.12391 Eigenvalues --- 0.13000 0.14199 0.15772 0.16092 0.16338 Eigenvalues --- 0.22287 0.29107 0.30725 0.33211 0.33551 Eigenvalues --- 0.33640 0.33854 0.34128 0.34224 0.34641 Eigenvalues --- 0.350351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.70154886D-07 EMin= 2.93209026D-03 Quartic linear search produced a step of 0.01010. Iteration 1 RMS(Cart)= 0.00082580 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06995 0.00013 -0.00000 0.00041 0.00040 2.07035 R2 2.92299 -0.00018 -0.00001 -0.00066 -0.00067 2.92232 R3 2.07159 -0.00009 0.00000 -0.00028 -0.00028 2.07131 R4 2.07076 0.00003 0.00000 0.00009 0.00010 2.07085 R5 2.89706 -0.00004 -0.00000 -0.00003 -0.00003 2.89703 R6 2.07406 -0.00001 0.00000 -0.00002 -0.00002 2.07404 R7 2.07324 -0.00002 0.00000 -0.00010 -0.00010 2.07314 R8 2.07354 0.00000 0.00000 0.00004 0.00004 2.07359 R9 2.07186 -0.00002 0.00000 -0.00003 -0.00003 2.07183 R10 2.07276 0.00002 -0.00000 0.00006 0.00005 2.07281 A1 1.95253 0.00011 -0.00001 0.00071 0.00070 1.95323 A2 1.88213 -0.00061 0.00027 -0.00044 -0.00017 1.88196 A3 1.85873 0.00057 -0.00025 -0.00030 -0.00056 1.85817 A4 1.94922 -0.00048 0.00015 -0.00097 -0.00082 1.94840 A5 1.94731 0.00033 -0.00015 0.00024 0.00009 1.94740 A6 1.86909 0.00010 -0.00000 0.00077 0.00077 1.86987 A7 1.97841 -0.00010 0.00000 -0.00058 -0.00058 1.97784 A8 1.91305 0.00007 -0.00001 0.00054 0.00053 1.91358 A9 1.91908 0.00004 -0.00001 0.00044 0.00043 1.91951 A10 1.89318 0.00057 -0.00024 -0.00090 -0.00114 1.89204 A11 1.91063 -0.00055 0.00026 0.00020 0.00045 1.91109 A12 1.84452 -0.00000 0.00000 0.00034 0.00035 1.84487 A13 1.94208 0.00005 0.00001 0.00046 0.00047 1.94255 A14 1.94738 -0.00007 0.00000 -0.00045 -0.00044 1.94693 A15 1.93513 0.00006 -0.00001 0.00026 0.00025 1.93538 A16 1.87930 0.00000 -0.00000 -0.00011 -0.00011 1.87919 A17 1.87595 -0.00004 0.00000 -0.00024 -0.00023 1.87571 A18 1.88097 0.00001 0.00000 0.00006 0.00006 1.88103 D1 -1.88495 0.00169 0.00000 0.00000 -0.00000 -1.88495 D2 2.28037 0.00098 0.00032 0.00115 0.00147 2.28184 D3 0.25992 0.00092 0.00033 0.00017 0.00050 0.26042 D4 0.22664 0.00064 0.00044 -0.00075 -0.00031 0.22634 D5 -1.89122 -0.00007 0.00076 0.00040 0.00116 -1.89006 D6 2.37151 -0.00012 0.00077 -0.00058 0.00019 2.37170 D7 2.31791 0.00066 0.00044 -0.00026 0.00018 2.31809 D8 0.20005 -0.00005 0.00076 0.00089 0.00165 0.20169 D9 -1.82040 -0.00010 0.00077 -0.00009 0.00068 -1.81973 D10 1.03299 -0.00028 0.00007 0.00134 0.00141 1.03439 D11 3.13242 -0.00029 0.00007 0.00121 0.00128 3.13370 D12 -1.05396 -0.00029 0.00007 0.00116 0.00123 -1.05273 D13 -3.12121 0.00015 -0.00012 0.00100 0.00088 -3.12032 D14 -1.02178 0.00014 -0.00012 0.00088 0.00076 -1.02102 D15 1.07503 0.00014 -0.00012 0.00082 0.00070 1.07574 D16 -1.11653 0.00016 -0.00011 0.00103 0.00092 -1.11562 D17 0.98290 0.00015 -0.00011 0.00090 0.00079 0.98369 D18 3.07971 0.00015 -0.00011 0.00085 0.00074 3.08044 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002896 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-4.981012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.537634 0.246027 1.933754 2 6 0 -0.002768 0.021721 1.004290 3 6 0 1.401578 -0.566816 1.274228 4 6 0 2.540279 0.407619 0.951640 5 1 0 2.457430 1.327606 1.543935 6 1 0 3.521009 -0.035610 1.160763 7 1 0 2.521356 0.694620 -0.106863 8 1 0 1.542411 -1.475140 0.674481 9 1 0 0.052304 0.945817 0.417409 10 1 0 -0.632684 -0.679032 0.444796 11 1 0 1.479041 -0.886972 2.320667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095581 0.000000 3 C 2.203687 1.546425 0.000000 4 C 3.234843 2.572699 1.533045 0.000000 5 H 3.208143 2.837099 2.185498 1.097294 0.000000 6 H 4.141186 3.527716 2.187931 1.096365 1.770983 7 H 3.704426 2.838777 2.180031 1.096884 1.769149 8 H 2.979056 2.176453 1.097535 2.148799 3.073857 9 H 1.771168 1.096091 2.200622 2.600976 2.683180 10 H 1.755496 1.095848 2.199721 3.391960 3.844933 11 H 2.345286 2.180442 1.097057 2.162505 2.542620 6 7 8 9 10 6 H 0.000000 7 H 1.771840 0.000000 8 H 2.494708 2.505333 0.000000 9 H 3.680718 2.536567 2.854389 0.000000 10 H 4.263774 3.484138 2.327570 1.763546 0.000000 11 H 2.497965 3.079083 1.749253 3.002845 2.832227 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4644355 8.2494106 7.3178090 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0023477084 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000111 -0.000331 0.000086 Rot= 1.000000 0.000040 0.000010 -0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139785537 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000913614 0.002181398 0.000005555 2 6 -0.001174522 -0.002530023 0.000609962 3 6 0.000315671 -0.000240225 -0.002230792 4 6 -0.000056387 0.000602624 0.001606655 5 1 0.000001313 -0.000002311 -0.000002241 6 1 0.000002637 -0.000001385 -0.000000012 7 1 0.000002456 -0.000001713 -0.000000309 8 1 -0.000008123 0.000000672 -0.000000261 9 1 0.000004202 -0.000005442 0.000005099 10 1 -0.000005750 -0.000001653 0.000001806 11 1 0.000004888 -0.000001943 0.000004536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530023 RMS 0.000813289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720054 RMS 0.000412510 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 71 out of 101 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= -4.94D-07 DEPred=-4.98D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 4.68D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.01220 0.04146 0.04205 0.04890 Eigenvalues --- 0.05094 0.05446 0.07530 0.11249 0.12390 Eigenvalues --- 0.13009 0.14163 0.15788 0.15905 0.16624 Eigenvalues --- 0.22464 0.29005 0.30680 0.33228 0.33542 Eigenvalues --- 0.33629 0.33797 0.34111 0.34215 0.34651 Eigenvalues --- 0.348821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10569547D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95463 0.04537 Iteration 1 RMS(Cart)= 0.00006941 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07035 0.00001 -0.00002 0.00004 0.00002 2.07037 R2 2.92232 -0.00001 0.00003 -0.00006 -0.00003 2.92229 R3 2.07131 -0.00001 0.00001 -0.00003 -0.00002 2.07129 R4 2.07085 0.00000 -0.00000 0.00001 0.00001 2.07086 R5 2.89703 0.00001 0.00000 0.00001 0.00001 2.89705 R6 2.07404 -0.00000 0.00000 -0.00000 -0.00000 2.07404 R7 2.07314 0.00001 0.00000 0.00001 0.00001 2.07315 R8 2.07359 -0.00000 -0.00000 -0.00001 -0.00001 2.07358 R9 2.07183 0.00000 0.00000 0.00001 0.00001 2.07184 R10 2.07281 -0.00000 -0.00000 0.00000 0.00000 2.07281 A1 1.95323 -0.00001 -0.00003 -0.00001 -0.00004 1.95319 A2 1.88196 -0.00061 0.00001 0.00000 0.00001 1.88197 A3 1.85817 0.00063 0.00003 -0.00006 -0.00003 1.85814 A4 1.94840 -0.00034 0.00004 -0.00006 -0.00002 1.94838 A5 1.94740 0.00034 -0.00000 0.00005 0.00004 1.94744 A6 1.86987 0.00000 -0.00004 0.00007 0.00004 1.86991 A7 1.97784 0.00002 0.00003 0.00004 0.00007 1.97791 A8 1.91358 -0.00003 -0.00002 -0.00004 -0.00007 1.91351 A9 1.91951 0.00002 -0.00002 0.00005 0.00003 1.91954 A10 1.89204 0.00063 0.00005 -0.00004 0.00001 1.89205 A11 1.91109 -0.00063 -0.00002 -0.00002 -0.00004 1.91105 A12 1.84487 -0.00000 -0.00002 0.00000 -0.00001 1.84486 A13 1.94255 0.00000 -0.00002 0.00004 0.00002 1.94257 A14 1.94693 -0.00000 0.00002 -0.00004 -0.00002 1.94691 A15 1.93538 0.00000 -0.00001 0.00003 0.00002 1.93540 A16 1.87919 -0.00000 0.00000 -0.00001 -0.00000 1.87919 A17 1.87571 -0.00000 0.00001 -0.00001 0.00000 1.87572 A18 1.88103 -0.00000 -0.00000 -0.00001 -0.00002 1.88101 D1 -1.88495 0.00172 0.00000 0.00000 -0.00000 -1.88495 D2 2.28184 0.00093 -0.00007 0.00005 -0.00002 2.28182 D3 0.26042 0.00093 -0.00002 0.00004 0.00002 0.26044 D4 0.22634 0.00069 0.00001 -0.00004 -0.00003 0.22631 D5 -1.89006 -0.00011 -0.00005 0.00001 -0.00004 -1.89010 D6 2.37170 -0.00010 -0.00001 0.00000 -0.00001 2.37170 D7 2.31809 0.00069 -0.00001 0.00005 0.00004 2.31813 D8 0.20169 -0.00010 -0.00007 0.00010 0.00003 0.20172 D9 -1.81973 -0.00010 -0.00003 0.00009 0.00006 -1.81967 D10 1.03439 -0.00028 -0.00006 -0.00002 -0.00008 1.03431 D11 3.13370 -0.00028 -0.00006 -0.00003 -0.00009 3.13362 D12 -1.05273 -0.00029 -0.00006 -0.00006 -0.00011 -1.05284 D13 -3.12032 0.00014 -0.00004 -0.00007 -0.00011 -3.12043 D14 -1.02102 0.00014 -0.00003 -0.00008 -0.00012 -1.02113 D15 1.07574 0.00014 -0.00003 -0.00011 -0.00014 1.07560 D16 -1.11562 0.00014 -0.00004 -0.00010 -0.00014 -1.11576 D17 0.98369 0.00015 -0.00004 -0.00011 -0.00015 0.98354 D18 3.08044 0.00014 -0.00003 -0.00014 -0.00017 3.08027 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.956457D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5464 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.9118 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.8283 -DE/DX = -0.0006 ! ! A3 A(1,2,10) 106.4655 -DE/DX = 0.0006 ! ! A4 A(3,2,9) 111.6351 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 111.5778 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.1355 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3217 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6401 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9798 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.4058 -DE/DX = 0.0006 ! ! A11 A(4,3,11) 109.4973 -DE/DX = -0.0006 ! ! A12 A(8,3,11) 105.7032 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5511 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8889 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6696 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4705 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7749 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -107.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,8) 130.7396 -DE/DX = 0.0009 ! ! D3 D(1,2,3,11) 14.9208 -DE/DX = 0.0009 ! ! D4 D(9,2,3,4) 12.9681 -DE/DX = 0.0007 ! ! D5 D(9,2,3,8) -108.2926 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 135.8887 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 132.8168 -DE/DX = 0.0007 ! ! D8 D(10,2,3,8) 11.5561 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -104.2627 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.2664 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.5479 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.317 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -178.7814 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.4999 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.6352 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.9202 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.3613 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.4964 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637511 RMS(Int)= 0.00730603 Iteration 2 RMS(Cart)= 0.00005410 RMS(Int)= 0.00730585 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00730585 Iteration 1 RMS(Cart)= 0.00396735 RMS(Int)= 0.00454426 Iteration 2 RMS(Cart)= 0.00246863 RMS(Int)= 0.00505018 Iteration 3 RMS(Cart)= 0.00153581 RMS(Int)= 0.00578118 Iteration 4 RMS(Cart)= 0.00095538 RMS(Int)= 0.00634366 Iteration 5 RMS(Cart)= 0.00059427 RMS(Int)= 0.00672437 Iteration 6 RMS(Cart)= 0.00036964 RMS(Int)= 0.00697102 Iteration 7 RMS(Cart)= 0.00022991 RMS(Int)= 0.00712783 Iteration 8 RMS(Cart)= 0.00014300 RMS(Int)= 0.00722658 Iteration 9 RMS(Cart)= 0.00008894 RMS(Int)= 0.00728845 Iteration 10 RMS(Cart)= 0.00005532 RMS(Int)= 0.00732710 Iteration 11 RMS(Cart)= 0.00003441 RMS(Int)= 0.00735121 Iteration 12 RMS(Cart)= 0.00002140 RMS(Int)= 0.00736622 Iteration 13 RMS(Cart)= 0.00001331 RMS(Int)= 0.00737557 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00738139 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00738501 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00738727 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00738867 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00738954 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.515578 0.277513 1.934039 2 6 0 -0.004385 0.012113 1.001962 3 6 0 1.402457 -0.574811 1.262184 4 6 0 2.536952 0.409779 0.955943 5 1 0 2.444128 1.323949 1.555726 6 1 0 3.519107 -0.028962 1.167849 7 1 0 2.523352 0.705989 -0.100107 8 1 0 1.535411 -1.488867 0.669378 9 1 0 0.058593 0.931420 0.408404 10 1 0 -0.649695 -0.683060 0.453111 11 1 0 1.491979 -0.885222 2.310612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095684 0.000000 3 C 2.203793 1.546415 0.000000 4 C 3.208131 2.572673 1.533062 0.000000 5 H 3.161962 2.832452 2.185528 1.097298 0.000000 6 H 4.118210 3.527634 2.187935 1.096370 1.770988 7 H 3.681906 2.843496 2.180066 1.096889 1.769161 8 H 2.987644 2.175896 1.097540 2.165655 3.085987 9 H 1.756368 1.096085 2.191721 2.591172 2.676043 10 H 1.770264 1.095869 2.208539 3.406149 3.849102 11 H 2.350328 2.181027 1.097074 2.145722 2.521285 6 7 8 9 10 6 H 0.000000 7 H 1.771834 0.000000 8 H 2.512936 2.526960 0.000000 9 H 3.670729 2.526744 2.847259 0.000000 10 H 4.279907 3.507667 2.338970 1.763580 0.000000 11 H 2.479584 3.067124 1.749264 2.995526 2.842173 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4253663 8.2561401 7.3241325 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0130001208 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000411 -0.003981 -0.004924 Rot= 0.999998 -0.001515 0.000287 -0.000907 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139883730 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000049404 -0.000282551 0.000024327 2 6 0.000712844 0.001579442 0.000496895 3 6 -0.000385490 -0.000060195 0.001090615 4 6 -0.000087216 -0.000303637 -0.000962430 5 1 -0.000293892 -0.000259433 0.000085680 6 1 -0.000029368 -0.000018907 0.000019471 7 1 0.000286907 0.000268082 -0.000087955 8 1 0.001416909 0.000976342 -0.000673859 9 1 -0.000197755 -0.000271715 -0.001549171 10 1 0.000022609 -0.000282148 0.001466884 11 1 -0.001396143 -0.001345281 0.000089544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579442 RMS 0.000737554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251698 RMS 0.000532606 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01220 0.04135 0.04224 0.04889 Eigenvalues --- 0.05099 0.05445 0.07530 0.11237 0.12402 Eigenvalues --- 0.13012 0.14159 0.15759 0.15910 0.16627 Eigenvalues --- 0.22482 0.29012 0.30666 0.33229 0.33543 Eigenvalues --- 0.33630 0.33796 0.34111 0.34216 0.34650 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33504071D-04 EMin= 2.95074404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02059879 RMS(Int)= 0.00042694 Iteration 2 RMS(Cart)= 0.00039872 RMS(Int)= 0.00009448 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009448 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07054 -0.00002 0.00000 0.00008 0.00008 2.07062 R2 2.92230 -0.00024 0.00000 -0.00183 -0.00183 2.92047 R3 2.07130 0.00060 0.00000 -0.00020 -0.00020 2.07110 R4 2.07089 -0.00057 0.00000 0.00025 0.00025 2.07114 R5 2.89707 -0.00010 0.00000 -0.00007 -0.00007 2.89700 R6 2.07405 -0.00028 0.00000 0.00017 0.00017 2.07422 R7 2.07317 0.00035 0.00000 0.00012 0.00012 2.07329 R8 2.07359 -0.00014 0.00000 0.00002 0.00002 2.07362 R9 2.07184 -0.00002 0.00000 0.00001 0.00001 2.07185 R10 2.07282 0.00015 0.00000 -0.00006 -0.00006 2.07276 A1 1.95328 -0.00007 0.00000 -0.00098 -0.00123 1.95205 A2 1.85909 0.00042 0.00000 0.02619 0.02598 1.88507 A3 1.88071 -0.00029 0.00000 -0.02456 -0.02483 1.85588 A4 1.93604 0.00049 0.00000 0.01305 0.01297 1.94901 A5 1.95975 -0.00052 0.00000 -0.01356 -0.01366 1.94609 A6 1.86990 -0.00001 0.00000 0.00106 0.00112 1.87103 A7 1.97780 -0.00023 0.00000 0.00013 -0.00002 1.97779 A8 1.91283 0.00102 0.00000 -0.00063 -0.00079 1.91204 A9 1.92031 -0.00088 0.00000 -0.00036 -0.00052 1.91978 A10 1.91488 -0.00109 0.00000 -0.02400 -0.02399 1.89089 A11 1.88834 0.00125 0.00000 0.02468 0.02471 1.91304 A12 1.84486 -0.00007 0.00000 0.00036 0.00054 1.84540 A13 1.94257 -0.00065 0.00000 0.00087 0.00087 1.94343 A14 1.94691 -0.00005 0.00000 -0.00004 -0.00004 1.94687 A15 1.93540 0.00067 0.00000 -0.00070 -0.00070 1.93470 A16 1.87919 0.00023 0.00000 -0.00024 -0.00024 1.87895 A17 1.87572 -0.00000 0.00000 0.00003 0.00003 1.87575 A18 1.88100 -0.00019 0.00000 0.00007 0.00007 1.88108 D1 -1.82213 -0.00054 0.00000 0.00000 0.00001 -1.82212 D2 2.31578 0.00028 0.00000 0.03149 0.03151 2.34729 D3 0.29435 0.00028 0.00000 0.03162 0.03162 0.32597 D4 0.25154 0.00028 0.00000 0.04116 0.04123 0.29277 D5 -1.89374 0.00110 0.00000 0.07265 0.07273 -1.82101 D6 2.36802 0.00110 0.00000 0.07278 0.07284 2.44086 D7 2.34324 0.00026 0.00000 0.04237 0.04228 2.38552 D8 0.19796 0.00108 0.00000 0.07386 0.07378 0.27175 D9 -1.82347 0.00108 0.00000 0.07399 0.07389 -1.74958 D10 1.02384 -0.00018 0.00000 0.00774 0.00774 1.03158 D11 3.12314 -0.00036 0.00000 0.00801 0.00801 3.13115 D12 -1.06332 -0.00019 0.00000 0.00760 0.00760 -1.05572 D13 -3.11520 0.00018 0.00000 -0.01085 -0.01075 -3.12596 D14 -1.01590 -0.00001 0.00000 -0.01058 -0.01049 -1.02639 D15 1.08082 0.00017 0.00000 -0.01099 -0.01090 1.06993 D16 -1.11052 0.00020 0.00000 -0.00960 -0.00969 -1.12022 D17 0.98878 0.00001 0.00000 -0.00933 -0.00943 0.97935 D18 3.08550 0.00019 0.00000 -0.00974 -0.00984 3.07567 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.070304 0.001800 NO RMS Displacement 0.020589 0.001200 NO Predicted change in Energy=-2.234443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.513143 0.290126 1.933195 2 6 0 -0.001926 0.021744 1.001938 3 6 0 1.401445 -0.569186 1.266038 4 6 0 2.539934 0.410954 0.960520 5 1 0 2.454134 1.323522 1.563802 6 1 0 3.520485 -0.033634 1.167652 7 1 0 2.524314 0.710884 -0.094416 8 1 0 1.543882 -1.466716 0.650449 9 1 0 0.048071 0.917609 0.372573 10 1 0 -0.651111 -0.697987 0.490314 11 1 0 1.476235 -0.907477 2.307035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095724 0.000000 3 C 2.202082 1.545444 0.000000 4 C 3.206552 2.571819 1.533027 0.000000 5 H 3.163714 2.835938 2.186129 1.097311 0.000000 6 H 4.118377 3.526741 2.187881 1.096376 1.770851 7 H 3.676192 2.838802 2.179507 1.096856 1.769163 8 H 2.993874 2.174530 1.097632 2.148000 3.073792 9 H 1.773200 1.095981 2.200105 2.609936 2.715314 10 H 1.754226 1.095998 2.198027 3.410808 3.857644 11 H 2.351943 2.179837 1.097137 2.163982 2.546770 6 7 8 9 10 6 H 0.000000 7 H 1.771857 0.000000 8 H 2.495631 2.501602 0.000000 9 H 3.687095 2.528358 2.828369 0.000000 10 H 4.278125 3.522804 2.331219 1.764332 0.000000 11 H 2.498149 3.079696 1.749743 3.018731 2.805345 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4760556 8.2534668 7.3220480 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0154932282 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003290 0.008635 0.001070 Rot= 1.000000 0.000171 0.000398 0.000678 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140105691 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001111270 0.002644644 -0.000154507 2 6 -0.001377657 -0.003020507 0.001089686 3 6 0.000358299 -0.000270318 -0.002729080 4 6 -0.000070601 0.000671997 0.001886799 5 1 -0.000006388 0.000010506 0.000011244 6 1 -0.000013271 0.000002345 0.000002860 7 1 -0.000002081 0.000009495 0.000006038 8 1 0.000047445 -0.000006226 -0.000026797 9 1 -0.000010158 0.000000933 -0.000055811 10 1 0.000033642 -0.000021596 -0.000002598 11 1 -0.000070500 -0.000021273 -0.000027833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020507 RMS 0.000986919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059764 RMS 0.000494848 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.23D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.3673D+00 5.2501D-01 Trust test= 9.93D-01 RLast= 1.75D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01241 0.04146 0.04203 0.04891 Eigenvalues --- 0.05093 0.05447 0.07528 0.11202 0.12389 Eigenvalues --- 0.13009 0.14164 0.15799 0.15889 0.16567 Eigenvalues --- 0.22460 0.29004 0.30670 0.33228 0.33542 Eigenvalues --- 0.33630 0.33790 0.34112 0.34215 0.34651 Eigenvalues --- 0.348851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70437877D-07 EMin= 2.95334810D-03 Quartic linear search produced a step of 0.02375. Iteration 1 RMS(Cart)= 0.00059253 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00000 0.00000 -0.00002 -0.00002 2.07060 R2 2.92047 -0.00008 -0.00004 -0.00026 -0.00031 2.92016 R3 2.07110 0.00003 -0.00000 0.00008 0.00007 2.07118 R4 2.07114 -0.00000 0.00001 0.00004 0.00004 2.07118 R5 2.89700 -0.00000 -0.00000 -0.00000 -0.00001 2.89700 R6 2.07422 0.00003 0.00000 0.00010 0.00010 2.07433 R7 2.07329 -0.00002 0.00000 -0.00008 -0.00008 2.07321 R8 2.07362 0.00002 0.00000 0.00005 0.00005 2.07367 R9 2.07185 -0.00001 0.00000 -0.00004 -0.00004 2.07181 R10 2.07276 -0.00000 -0.00000 -0.00002 -0.00002 2.07274 A1 1.95205 0.00006 -0.00003 0.00055 0.00052 1.95256 A2 1.88507 -0.00076 0.00062 -0.00012 0.00049 1.88556 A3 1.85588 0.00077 -0.00059 0.00029 -0.00031 1.85557 A4 1.94901 -0.00040 0.00031 -0.00006 0.00025 1.94926 A5 1.94609 0.00033 -0.00032 -0.00037 -0.00070 1.94539 A6 1.87103 0.00001 0.00003 -0.00030 -0.00027 1.87076 A7 1.97779 -0.00003 -0.00000 -0.00015 -0.00015 1.97763 A8 1.91204 0.00003 -0.00002 0.00012 0.00010 1.91214 A9 1.91978 -0.00001 -0.00001 -0.00019 -0.00021 1.91957 A10 1.89089 0.00073 -0.00057 0.00001 -0.00056 1.89033 A11 1.91304 -0.00068 0.00059 0.00025 0.00084 1.91388 A12 1.84540 -0.00001 0.00001 -0.00003 -0.00002 1.84538 A13 1.94343 -0.00001 0.00002 -0.00000 0.00002 1.94345 A14 1.94687 -0.00000 -0.00000 0.00004 0.00004 1.94691 A15 1.93470 0.00001 -0.00002 -0.00010 -0.00011 1.93459 A16 1.87895 0.00001 -0.00001 0.00001 0.00001 1.87896 A17 1.87575 -0.00000 0.00000 -0.00003 -0.00003 1.87572 A18 1.88108 0.00000 0.00000 0.00008 0.00008 1.88116 D1 -1.82212 0.00206 0.00000 0.00000 -0.00000 -1.82212 D2 2.34729 0.00113 0.00075 -0.00000 0.00074 2.34803 D3 0.32597 0.00114 0.00075 0.00007 0.00082 0.32679 D4 0.29277 0.00085 0.00098 0.00019 0.00117 0.29395 D5 -1.82101 -0.00008 0.00173 0.00019 0.00192 -1.81908 D6 2.44086 -0.00008 0.00173 0.00027 0.00200 2.44286 D7 2.38552 0.00082 0.00100 -0.00048 0.00052 2.38604 D8 0.27175 -0.00011 0.00175 -0.00049 0.00127 0.27301 D9 -1.74958 -0.00011 0.00175 -0.00041 0.00134 -1.74823 D10 1.03158 -0.00036 0.00018 0.00039 0.00057 1.03215 D11 3.13115 -0.00036 0.00019 0.00043 0.00062 3.13177 D12 -1.05572 -0.00036 0.00018 0.00049 0.00067 -1.05505 D13 -3.12596 0.00017 -0.00026 0.00045 0.00020 -3.12576 D14 -1.02639 0.00017 -0.00025 0.00050 0.00025 -1.02613 D15 1.06993 0.00017 -0.00026 0.00056 0.00031 1.07023 D16 -1.12022 0.00019 -0.00023 0.00056 0.00032 -1.11989 D17 0.97935 0.00019 -0.00022 0.00060 0.00037 0.97973 D18 3.07567 0.00020 -0.00023 0.00066 0.00043 3.07610 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.925344D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5454 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.096 -DE/DX = 0.0 ! ! R4 R(2,10) 1.096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8441 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 108.0065 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.3341 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 111.67 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 111.5027 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.2019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3187 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5518 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9955 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.3399 -DE/DX = 0.0007 ! ! A11 A(4,3,11) 109.6093 -DE/DX = -0.0007 ! ! A12 A(8,3,11) 105.7334 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3506 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5476 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8502 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6559 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4725 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7777 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -104.3997 -DE/DX = 0.0021 ! ! D2 D(1,2,3,8) 134.4897 -DE/DX = 0.0011 ! ! D3 D(1,2,3,11) 18.6764 -DE/DX = 0.0011 ! ! D4 D(9,2,3,4) 16.7747 -DE/DX = 0.0008 ! ! D5 D(9,2,3,8) -104.3359 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 139.8508 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 136.6805 -DE/DX = 0.0008 ! ! D8 D(10,2,3,8) 15.5699 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -100.2434 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.1051 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.4016 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.4884 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.1041 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -58.8076 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 61.3024 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.1836 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.1128 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.2228 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00636028 RMS(Int)= 0.00730653 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00730635 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00730635 Iteration 1 RMS(Cart)= 0.00395890 RMS(Int)= 0.00454567 Iteration 2 RMS(Cart)= 0.00246384 RMS(Int)= 0.00505166 Iteration 3 RMS(Cart)= 0.00153314 RMS(Int)= 0.00578299 Iteration 4 RMS(Cart)= 0.00095392 RMS(Int)= 0.00634586 Iteration 5 RMS(Cart)= 0.00059349 RMS(Int)= 0.00672693 Iteration 6 RMS(Cart)= 0.00036923 RMS(Int)= 0.00697388 Iteration 7 RMS(Cart)= 0.00022971 RMS(Int)= 0.00713091 Iteration 8 RMS(Cart)= 0.00014291 RMS(Int)= 0.00722982 Iteration 9 RMS(Cart)= 0.00008890 RMS(Int)= 0.00729181 Iteration 10 RMS(Cart)= 0.00005531 RMS(Int)= 0.00733054 Iteration 11 RMS(Cart)= 0.00003441 RMS(Int)= 0.00735470 Iteration 12 RMS(Cart)= 0.00002141 RMS(Int)= 0.00736976 Iteration 13 RMS(Cart)= 0.00001332 RMS(Int)= 0.00737914 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.00738497 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00738860 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00739086 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00739227 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00739315 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490746 0.321956 1.931612 2 6 0 -0.003337 0.012503 1.000237 3 6 0 1.402338 -0.576947 1.254267 4 6 0 2.536521 0.413059 0.964930 5 1 0 2.441329 1.319429 1.576156 6 1 0 3.518557 -0.027324 1.173898 7 1 0 2.525320 0.722747 -0.087234 8 1 0 1.536986 -1.479979 0.644898 9 1 0 0.053660 0.902553 0.363186 10 1 0 -0.667143 -0.701899 0.499948 11 1 0 1.488836 -0.906258 2.297202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095805 0.000000 3 C 2.202405 1.545285 0.000000 4 C 3.179169 2.571491 1.533036 0.000000 5 H 3.117429 2.831277 2.186174 1.097345 0.000000 6 H 4.095196 3.526398 2.187905 1.096358 1.770868 7 H 3.651441 2.842736 2.179431 1.096850 1.769166 8 H 3.002382 2.174020 1.097692 2.164505 3.085736 9 H 1.758815 1.096025 2.191318 2.601210 2.710359 10 H 1.768914 1.096037 2.206209 3.423857 3.860905 11 H 2.358158 2.180097 1.097106 2.147834 2.526031 6 7 8 9 10 6 H 0.000000 7 H 1.771886 0.000000 8 H 2.513299 2.522860 0.000000 9 H 3.677966 2.518792 2.820651 0.000000 10 H 4.292941 3.544886 2.341923 1.764235 0.000000 11 H 2.480746 3.068141 1.749738 3.011967 2.814273 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4349475 8.2621838 7.3291885 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0289384367 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000528 -0.003700 -0.004354 Rot= 0.999998 -0.001506 0.000245 -0.000882 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140270764 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000180048 0.000212207 -0.000007747 2 6 0.000468515 0.000958694 0.000614900 3 6 -0.000334302 -0.000129710 0.000615913 4 6 -0.000128983 -0.000168405 -0.000603783 5 1 -0.000294783 -0.000256932 0.000083858 6 1 -0.000035845 -0.000020290 0.000019561 7 1 0.000287274 0.000274421 -0.000084525 8 1 0.001405982 0.000992244 -0.000654786 9 1 -0.000227112 -0.000325182 -0.001521110 10 1 0.000058946 -0.000207447 0.001467901 11 1 -0.001379741 -0.001329600 0.000069818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521110 RMS 0.000664637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112778 RMS 0.000515682 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01240 0.04136 0.04222 0.04890 Eigenvalues --- 0.05098 0.05447 0.07529 0.11191 0.12401 Eigenvalues --- 0.13011 0.14160 0.15768 0.15896 0.16569 Eigenvalues --- 0.22478 0.29011 0.30657 0.33229 0.33543 Eigenvalues --- 0.33631 0.33789 0.34112 0.34216 0.34650 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23206466D-04 EMin= 2.95351895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02020424 RMS(Int)= 0.00041025 Iteration 2 RMS(Cart)= 0.00038471 RMS(Int)= 0.00009124 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009124 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07077 -0.00003 0.00000 0.00004 0.00004 2.07081 R2 2.92016 -0.00028 0.00000 -0.00216 -0.00216 2.91800 R3 2.07119 0.00061 0.00000 -0.00004 -0.00004 2.07115 R4 2.07121 -0.00057 0.00000 0.00020 0.00020 2.07141 R5 2.89702 -0.00013 0.00000 -0.00014 -0.00014 2.89688 R6 2.07434 -0.00028 0.00000 0.00021 0.00021 2.07454 R7 2.07323 0.00036 0.00000 0.00010 0.00010 2.07333 R8 2.07368 -0.00014 0.00000 0.00005 0.00005 2.07373 R9 2.07182 -0.00002 0.00000 -0.00003 -0.00003 2.07179 R10 2.07275 0.00016 0.00000 -0.00005 -0.00005 2.07270 A1 1.95261 -0.00009 0.00000 -0.00083 -0.00108 1.95153 A2 1.86275 0.00028 0.00000 0.02560 0.02539 1.88814 A3 1.87826 -0.00014 0.00000 -0.02385 -0.02411 1.85415 A4 1.93693 0.00040 0.00000 0.01275 0.01267 1.94960 A5 1.95771 -0.00043 0.00000 -0.01368 -0.01379 1.94392 A6 1.87077 -0.00000 0.00000 0.00102 0.00108 1.87186 A7 1.97755 -0.00028 0.00000 -0.00030 -0.00044 1.97711 A8 1.91148 0.00102 0.00000 -0.00027 -0.00043 1.91105 A9 1.92036 -0.00085 0.00000 -0.00082 -0.00097 1.91939 A10 1.91318 -0.00093 0.00000 -0.02366 -0.02364 1.88954 A11 1.89117 0.00111 0.00000 0.02465 0.02468 1.91585 A12 1.84535 -0.00007 0.00000 0.00054 0.00071 1.84606 A13 1.94345 -0.00065 0.00000 0.00066 0.00066 1.94411 A14 1.94692 -0.00005 0.00000 0.00004 0.00004 1.94695 A15 1.93459 0.00067 0.00000 -0.00061 -0.00061 1.93398 A16 1.87896 0.00023 0.00000 -0.00020 -0.00020 1.87876 A17 1.87572 -0.00001 0.00000 -0.00001 -0.00001 1.87571 A18 1.88115 -0.00019 0.00000 0.00011 0.00011 1.88126 D1 -1.75930 -0.00014 0.00000 0.00000 0.00001 -1.75929 D2 2.38198 0.00050 0.00000 0.03101 0.03103 2.41301 D3 0.36070 0.00048 0.00000 0.03098 0.03098 0.39168 D4 0.31915 0.00043 0.00000 0.04040 0.04047 0.35963 D5 -1.82275 0.00107 0.00000 0.07141 0.07149 -1.75126 D6 2.43916 0.00106 0.00000 0.07138 0.07144 2.51059 D7 2.41120 0.00041 0.00000 0.04124 0.04115 2.45235 D8 0.26929 0.00105 0.00000 0.07225 0.07217 0.34147 D9 -1.75198 0.00104 0.00000 0.07222 0.07212 -1.67986 D10 1.02167 -0.00024 0.00000 0.00854 0.00854 1.03021 D11 3.12129 -0.00043 0.00000 0.00877 0.00877 3.13006 D12 -1.06553 -0.00025 0.00000 0.00852 0.00852 -1.05701 D13 -3.12055 0.00020 0.00000 -0.00953 -0.00944 -3.12999 D14 -1.02093 0.00002 0.00000 -0.00930 -0.00921 -1.03014 D15 1.07543 0.00020 0.00000 -0.00955 -0.00946 1.06597 D16 -1.11463 0.00024 0.00000 -0.00798 -0.00807 -1.12270 D17 0.98499 0.00005 0.00000 -0.00775 -0.00785 0.97715 D18 3.08135 0.00023 0.00000 -0.00800 -0.00810 3.07326 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.069744 0.001800 NO RMS Displacement 0.020196 0.001200 NO Predicted change in Energy=-2.177735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.488188 0.334600 1.929854 2 6 0 -0.000575 0.021849 0.999664 3 6 0 1.401315 -0.571679 1.258114 4 6 0 2.539237 0.414084 0.969373 5 1 0 2.450945 1.318558 1.584480 6 1 0 3.519832 -0.031912 1.173057 7 1 0 2.525627 0.727920 -0.081507 8 1 0 1.545809 -1.458301 0.627091 9 1 0 0.043117 0.887342 0.328664 10 1 0 -0.667298 -0.714911 0.536855 11 1 0 1.472500 -0.927709 2.293454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095825 0.000000 3 C 2.200636 1.544140 0.000000 4 C 3.177128 2.570100 1.532961 0.000000 5 H 3.118646 2.834328 2.186603 1.097372 0.000000 6 H 4.095277 3.525085 2.187852 1.096342 1.770751 7 H 3.644633 2.837104 2.178903 1.096826 1.769165 8 H 3.008127 2.172777 1.097801 2.147064 3.073566 9 H 1.775280 1.096005 2.199391 2.620133 2.749664 10 H 1.753283 1.096142 2.195425 3.426890 3.867293 11 H 2.360069 2.178418 1.097157 2.165994 2.550630 6 7 8 9 10 6 H 0.000000 7 H 1.771925 0.000000 8 H 2.495883 2.498343 0.000000 9 H 3.693991 2.521211 2.801639 0.000000 10 H 4.289907 3.557935 2.336368 1.765007 0.000000 11 H 2.499862 3.080685 1.750333 3.032811 2.776628 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4763359 8.2623195 7.3297052 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0369159579 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.08D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003441 0.008217 0.000642 Rot= 1.000000 0.000186 0.000433 0.000664 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140486323 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001315797 0.003020221 -0.000311474 2 6 -0.001626997 -0.003504915 0.001362994 3 6 0.000420290 -0.000217132 -0.003225125 4 6 -0.000072855 0.000760061 0.002229060 5 1 -0.000001202 0.000005618 0.000004296 6 1 0.000000375 0.000000086 0.000004539 7 1 0.000005148 0.000005799 0.000007876 8 1 0.000006166 -0.000004121 -0.000023083 9 1 -0.000006520 -0.000023387 -0.000032412 10 1 -0.000000577 -0.000020757 -0.000003747 11 1 -0.000039625 -0.000021473 -0.000012923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504915 RMS 0.001153668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394348 RMS 0.000574734 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.18D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.3673D+00 5.1361D-01 Trust test= 9.90D-01 RLast= 1.71D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01261 0.04145 0.04202 0.04892 Eigenvalues --- 0.05093 0.05449 0.07526 0.11186 0.12387 Eigenvalues --- 0.13008 0.14163 0.15805 0.15869 0.16548 Eigenvalues --- 0.22468 0.29003 0.30662 0.33229 0.33542 Eigenvalues --- 0.33633 0.33795 0.34112 0.34215 0.34651 Eigenvalues --- 0.348861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.54376621D-08 EMin= 2.95420569D-03 Quartic linear search produced a step of 0.01777. Iteration 1 RMS(Cart)= 0.00044798 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07081 0.00001 0.00000 0.00003 0.00003 2.07084 R2 2.91800 -0.00008 -0.00004 -0.00032 -0.00036 2.91764 R3 2.07115 0.00000 -0.00000 -0.00001 -0.00001 2.07114 R4 2.07141 0.00002 0.00000 0.00009 0.00010 2.07150 R5 2.89688 0.00002 -0.00000 0.00005 0.00005 2.89692 R6 2.07454 0.00002 0.00000 0.00008 0.00008 2.07463 R7 2.07333 -0.00001 0.00000 -0.00003 -0.00003 2.07330 R8 2.07373 0.00001 0.00000 0.00003 0.00003 2.07376 R9 2.07179 0.00000 -0.00000 -0.00000 -0.00000 2.07178 R10 2.07270 -0.00001 -0.00000 -0.00002 -0.00003 2.07268 A1 1.95153 0.00002 -0.00002 0.00030 0.00027 1.95181 A2 1.88814 -0.00086 0.00045 0.00001 0.00046 1.88860 A3 1.85415 0.00088 -0.00043 0.00007 -0.00037 1.85378 A4 1.94960 -0.00047 0.00023 0.00001 0.00023 1.94983 A5 1.94392 0.00044 -0.00025 -0.00015 -0.00040 1.94352 A6 1.87186 0.00000 0.00002 -0.00025 -0.00023 1.87163 A7 1.97711 0.00004 -0.00001 0.00025 0.00024 1.97735 A8 1.91105 -0.00003 -0.00001 -0.00018 -0.00019 1.91085 A9 1.91939 -0.00000 -0.00002 -0.00009 -0.00011 1.91928 A10 1.88954 0.00086 -0.00042 0.00005 -0.00037 1.88917 A11 1.91585 -0.00085 0.00044 0.00005 0.00049 1.91634 A12 1.84606 -0.00000 0.00001 -0.00009 -0.00008 1.84598 A13 1.94411 -0.00000 0.00001 0.00003 0.00004 1.94416 A14 1.94695 -0.00000 0.00000 -0.00005 -0.00005 1.94690 A15 1.93398 0.00001 -0.00001 0.00003 0.00002 1.93400 A16 1.87876 0.00000 -0.00000 -0.00002 -0.00002 1.87874 A17 1.87571 -0.00001 -0.00000 -0.00003 -0.00003 1.87568 A18 1.88126 -0.00000 0.00000 0.00004 0.00004 1.88130 D1 -1.75929 0.00239 0.00000 0.00000 -0.00000 -1.75929 D2 2.41301 0.00129 0.00055 -0.00010 0.00045 2.41346 D3 0.39168 0.00131 0.00055 0.00017 0.00072 0.39240 D4 0.35963 0.00098 0.00072 0.00023 0.00095 0.36057 D5 -1.75126 -0.00013 0.00127 0.00012 0.00140 -1.74986 D6 2.51059 -0.00011 0.00127 0.00039 0.00167 2.51226 D7 2.45235 0.00096 0.00073 -0.00018 0.00055 2.45290 D8 0.34147 -0.00014 0.00128 -0.00029 0.00100 0.34246 D9 -1.67986 -0.00012 0.00128 -0.00002 0.00126 -1.67860 D10 1.03021 -0.00040 0.00015 -0.00001 0.00015 1.03036 D11 3.13006 -0.00041 0.00016 -0.00004 0.00011 3.13018 D12 -1.05701 -0.00040 0.00015 -0.00000 0.00015 -1.05687 D13 -3.12999 0.00019 -0.00017 -0.00004 -0.00020 -3.13019 D14 -1.03014 0.00019 -0.00016 -0.00007 -0.00023 -1.03037 D15 1.06597 0.00019 -0.00017 -0.00004 -0.00020 1.06577 D16 -1.12270 0.00021 -0.00014 -0.00010 -0.00024 -1.12294 D17 0.97715 0.00021 -0.00014 -0.00013 -0.00027 0.97687 D18 3.07326 0.00021 -0.00014 -0.00009 -0.00024 3.07302 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-9.508551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5441 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.096 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.8147 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.1827 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.2349 -DE/DX = 0.0009 ! ! A4 A(3,2,9) 111.7039 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.3785 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.2494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.28 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4949 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9731 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2628 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 109.7703 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.7714 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3896 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5521 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8087 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6452 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4705 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7883 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.7997 -DE/DX = 0.0024 ! ! D2 D(1,2,3,8) 138.2553 -DE/DX = 0.0013 ! ! D3 D(1,2,3,11) 22.4416 -DE/DX = 0.0013 ! ! D4 D(9,2,3,4) 20.6052 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) -100.3398 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 143.8465 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 140.5096 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) 19.5646 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -96.2491 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.0267 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.3393 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.5624 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.3351 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.0225 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 61.0758 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.3262 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.9863 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.0847 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00634508 RMS(Int)= 0.00730745 Iteration 2 RMS(Cart)= 0.00005365 RMS(Int)= 0.00730727 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00730727 Iteration 1 RMS(Cart)= 0.00395020 RMS(Int)= 0.00454732 Iteration 2 RMS(Cart)= 0.00245895 RMS(Int)= 0.00505342 Iteration 3 RMS(Cart)= 0.00153045 RMS(Int)= 0.00578511 Iteration 4 RMS(Cart)= 0.00095247 RMS(Int)= 0.00634845 Iteration 5 RMS(Cart)= 0.00059273 RMS(Int)= 0.00672993 Iteration 6 RMS(Cart)= 0.00036885 RMS(Int)= 0.00697722 Iteration 7 RMS(Cart)= 0.00022953 RMS(Int)= 0.00713450 Iteration 8 RMS(Cart)= 0.00014283 RMS(Int)= 0.00723360 Iteration 9 RMS(Cart)= 0.00008888 RMS(Int)= 0.00729572 Iteration 10 RMS(Cart)= 0.00005531 RMS(Int)= 0.00733454 Iteration 11 RMS(Cart)= 0.00003441 RMS(Int)= 0.00735877 Iteration 12 RMS(Cart)= 0.00002141 RMS(Int)= 0.00737387 Iteration 13 RMS(Cart)= 0.00001333 RMS(Int)= 0.00738327 Iteration 14 RMS(Cart)= 0.00000829 RMS(Int)= 0.00738913 Iteration 15 RMS(Cart)= 0.00000516 RMS(Int)= 0.00739277 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00739504 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00739645 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00739733 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00739788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.465314 0.365726 1.926752 2 6 0 -0.002188 0.012625 0.998364 3 6 0 1.402186 -0.579066 1.246207 4 6 0 2.535932 0.416165 0.973779 5 1 0 2.438331 1.314401 1.596615 6 1 0 3.517887 -0.025834 1.179606 7 1 0 2.527051 0.739631 -0.074218 8 1 0 1.538412 -1.471293 0.621185 9 1 0 0.047589 0.872097 0.320088 10 1 0 -0.683180 -0.718327 0.547106 11 1 0 1.485614 -0.926286 2.283618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095933 0.000000 3 C 2.200756 1.543953 0.000000 4 C 3.149314 2.570118 1.532997 0.000000 5 H 3.072479 2.829958 2.186687 1.097396 0.000000 6 H 4.071539 3.524948 2.187851 1.096341 1.770754 7 H 3.619107 2.841835 2.178946 1.096817 1.769157 8 H 3.015635 2.172032 1.097852 2.163762 3.085678 9 H 1.760923 1.096006 2.190548 2.612860 2.746052 10 H 1.768065 1.096208 2.203834 3.439739 3.870049 11 H 2.367016 2.178758 1.097153 2.149656 2.529886 6 7 8 9 10 6 H 0.000000 7 H 1.771939 0.000000 8 H 2.513863 2.519758 0.000000 9 H 3.686193 2.514112 2.793687 0.000000 10 H 4.304482 3.580121 2.346894 1.764938 0.000000 11 H 2.481892 3.069082 1.750286 3.026144 2.786106 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4443021 8.2694428 7.3354739 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0482438000 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000709 -0.003521 -0.004088 Rot= 0.999998 -0.001516 0.000211 -0.000881 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140703503 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000363441 0.000590264 -0.000073508 2 6 0.000259431 0.000469163 0.000735520 3 6 -0.000286536 -0.000172472 0.000237345 4 6 -0.000169361 -0.000058538 -0.000314025 5 1 -0.000296563 -0.000261757 0.000079057 6 1 -0.000040361 -0.000023263 0.000014460 7 1 0.000289370 0.000277820 -0.000084705 8 1 0.001392686 0.001005951 -0.000633359 9 1 -0.000252338 -0.000375135 -0.001485749 10 1 0.000099012 -0.000132275 0.001467673 11 1 -0.001358780 -0.001319757 0.000057288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485749 RMS 0.000639214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048813 RMS 0.000513646 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01260 0.04135 0.04221 0.04891 Eigenvalues --- 0.05098 0.05449 0.07527 0.11176 0.12400 Eigenvalues --- 0.13011 0.14159 0.15773 0.15876 0.16551 Eigenvalues --- 0.22487 0.29010 0.30649 0.33230 0.33543 Eigenvalues --- 0.33634 0.33794 0.34112 0.34216 0.34650 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.10461304D-04 EMin= 2.95435272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01976943 RMS(Int)= 0.00039198 Iteration 2 RMS(Cart)= 0.00036902 RMS(Int)= 0.00008727 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008727 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07101 -0.00003 0.00000 0.00006 0.00006 2.07107 R2 2.91765 -0.00032 0.00000 -0.00248 -0.00248 2.91517 R3 2.07115 0.00061 0.00000 0.00003 0.00003 2.07118 R4 2.07153 -0.00058 0.00000 0.00019 0.00019 2.07172 R5 2.89695 -0.00015 0.00000 -0.00016 -0.00016 2.89678 R6 2.07464 -0.00028 0.00000 0.00022 0.00022 2.07486 R7 2.07332 0.00037 0.00000 0.00014 0.00014 2.07346 R8 2.07378 -0.00014 0.00000 0.00004 0.00004 2.07382 R9 2.07178 -0.00002 0.00000 -0.00003 -0.00003 2.07175 R10 2.07268 0.00016 0.00000 -0.00003 -0.00003 2.07266 A1 1.95182 -0.00011 0.00000 -0.00093 -0.00117 1.95065 A2 1.86584 0.00018 0.00000 0.02500 0.02481 1.89065 A3 1.87658 -0.00002 0.00000 -0.02322 -0.02347 1.85311 A4 1.93752 0.00033 0.00000 0.01242 0.01234 1.94986 A5 1.95585 -0.00037 0.00000 -0.01352 -0.01362 1.94223 A6 1.87167 0.00000 0.00000 0.00109 0.00115 1.87282 A7 1.97728 -0.00033 0.00000 -0.00034 -0.00047 1.97681 A8 1.91021 0.00102 0.00000 -0.00025 -0.00041 1.90980 A9 1.92009 -0.00082 0.00000 -0.00110 -0.00124 1.91884 A10 1.91205 -0.00079 0.00000 -0.02315 -0.02313 1.88892 A11 1.89363 0.00100 0.00000 0.02432 0.02435 1.91798 A12 1.84593 -0.00007 0.00000 0.00061 0.00077 1.84671 A13 1.94416 -0.00066 0.00000 0.00050 0.00050 1.94466 A14 1.94690 -0.00006 0.00000 0.00002 0.00002 1.94693 A15 1.93400 0.00068 0.00000 -0.00043 -0.00043 1.93357 A16 1.87874 0.00024 0.00000 -0.00016 -0.00016 1.87858 A17 1.87568 -0.00001 0.00000 -0.00001 -0.00001 1.87567 A18 1.88129 -0.00019 0.00000 0.00007 0.00007 1.88136 D1 -1.69646 0.00017 0.00000 0.00000 0.00001 -1.69645 D2 2.44740 0.00067 0.00000 0.03031 0.03033 2.47773 D3 0.42631 0.00064 0.00000 0.03034 0.03034 0.45665 D4 0.38577 0.00055 0.00000 0.03942 0.03949 0.42525 D5 -1.75355 0.00105 0.00000 0.06972 0.06980 -1.68375 D6 2.50855 0.00102 0.00000 0.06976 0.06981 2.57836 D7 2.47810 0.00053 0.00000 0.04020 0.04012 2.51822 D8 0.33878 0.00103 0.00000 0.07051 0.07044 0.40922 D9 -1.68231 0.00100 0.00000 0.07055 0.07045 -1.61186 D10 1.01988 -0.00028 0.00000 0.00894 0.00894 1.02882 D11 3.11970 -0.00047 0.00000 0.00910 0.00910 3.12880 D12 -1.06734 -0.00029 0.00000 0.00891 0.00891 -1.05844 D13 -3.12501 0.00022 0.00000 -0.00868 -0.00859 -3.13360 D14 -1.02519 0.00004 0.00000 -0.00852 -0.00843 -1.03362 D15 1.07095 0.00021 0.00000 -0.00871 -0.00862 1.06233 D16 -1.11766 0.00026 0.00000 -0.00701 -0.00710 -1.12476 D17 0.98216 0.00008 0.00000 -0.00685 -0.00694 0.97522 D18 3.07830 0.00025 0.00000 -0.00704 -0.00713 3.07117 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.068989 0.001800 NO RMS Displacement 0.019761 0.001200 NO Predicted change in Energy=-2.109103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.462626 0.378060 1.924268 2 6 0 0.000681 0.021578 0.997227 3 6 0 1.401116 -0.573968 1.249917 4 6 0 2.538525 0.417105 0.978085 5 1 0 2.447604 1.313290 1.604908 6 1 0 3.519082 -0.030364 1.178596 7 1 0 2.527363 0.744862 -0.068542 8 1 0 1.547277 -1.449969 0.604324 9 1 0 0.036744 0.855650 0.287098 10 1 0 -0.682418 -0.729546 0.583614 11 1 0 1.468973 -0.946856 2.279605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095965 0.000000 3 C 2.198782 1.542642 0.000000 4 C 3.147014 2.568552 1.532911 0.000000 5 H 3.073449 2.832883 2.186984 1.097416 0.000000 6 H 4.071466 3.523455 2.187777 1.096323 1.770653 7 H 3.611907 2.836040 2.178549 1.096803 1.769154 8 H 3.020539 2.170664 1.097967 2.146680 3.073656 9 H 1.777017 1.096020 2.198258 2.632241 2.785374 10 H 1.752842 1.096306 2.193006 3.441640 3.874695 11 H 2.369122 2.176749 1.097226 2.167552 2.553663 6 7 8 9 10 6 H 0.000000 7 H 1.771957 0.000000 8 H 2.496613 2.496116 0.000000 9 H 3.702224 2.518320 2.774567 0.000000 10 H 4.300634 3.591918 2.343284 1.765775 0.000000 11 H 2.501024 3.081540 1.750949 3.044731 2.748106 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4837518 8.2703485 7.3374178 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0592856094 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.10D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003561 0.007827 0.000156 Rot= 1.000000 0.000196 0.000470 0.000642 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140911810 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001461866 0.003278887 -0.000515233 2 6 -0.001839116 -0.003814302 0.001692744 3 6 0.000494974 -0.000213059 -0.003598288 4 6 -0.000090667 0.000802813 0.002464430 5 1 -0.000002796 0.000000893 0.000003400 6 1 0.000002146 -0.000000340 0.000001721 7 1 0.000004967 0.000004066 0.000006261 8 1 0.000005266 -0.000004553 -0.000016943 9 1 -0.000008521 -0.000022069 -0.000022987 10 1 0.000001231 -0.000012650 -0.000005015 11 1 -0.000029351 -0.000019686 -0.000010088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814302 RMS 0.001278227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625732 RMS 0.000630249 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-2.11D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.3673D+00 5.0141D-01 Trust test= 9.88D-01 RLast= 1.67D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01285 0.04144 0.04202 0.04892 Eigenvalues --- 0.05093 0.05451 0.07525 0.11174 0.12386 Eigenvalues --- 0.13007 0.14163 0.15808 0.15849 0.16531 Eigenvalues --- 0.22475 0.29002 0.30656 0.33229 0.33542 Eigenvalues --- 0.33635 0.33798 0.34113 0.34216 0.34651 Eigenvalues --- 0.348861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.26449762D-08 EMin= 2.95490453D-03 Quartic linear search produced a step of 0.01367. Iteration 1 RMS(Cart)= 0.00035977 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07107 0.00001 0.00000 0.00003 0.00003 2.07111 R2 2.91517 -0.00006 -0.00003 -0.00024 -0.00027 2.91490 R3 2.07118 -0.00000 0.00000 -0.00001 -0.00001 2.07117 R4 2.07172 0.00001 0.00000 0.00007 0.00007 2.07179 R5 2.89678 0.00002 -0.00000 0.00004 0.00004 2.89682 R6 2.07486 0.00001 0.00000 0.00007 0.00007 2.07493 R7 2.07346 -0.00000 0.00000 -0.00002 -0.00002 2.07344 R8 2.07382 0.00000 0.00000 0.00002 0.00002 2.07383 R9 2.07175 0.00000 -0.00000 0.00000 0.00000 2.07175 R10 2.07266 -0.00000 -0.00000 -0.00002 -0.00002 2.07264 A1 1.95065 0.00003 -0.00002 0.00032 0.00030 1.95095 A2 1.89065 -0.00094 0.00034 -0.00003 0.00031 1.89097 A3 1.85311 0.00097 -0.00032 0.00005 -0.00027 1.85284 A4 1.94986 -0.00051 0.00017 0.00000 0.00017 1.95003 A5 1.94223 0.00049 -0.00019 -0.00013 -0.00031 1.94191 A6 1.87282 0.00000 0.00002 -0.00024 -0.00023 1.87259 A7 1.97681 0.00003 -0.00001 0.00020 0.00019 1.97700 A8 1.90980 -0.00003 -0.00001 -0.00015 -0.00016 1.90964 A9 1.91884 0.00001 -0.00002 -0.00005 -0.00007 1.91877 A10 1.88892 0.00095 -0.00032 0.00004 -0.00028 1.88864 A11 1.91798 -0.00094 0.00033 0.00005 0.00038 1.91836 A12 1.84671 -0.00000 0.00001 -0.00010 -0.00009 1.84662 A13 1.94466 -0.00001 0.00001 0.00000 0.00001 1.94467 A14 1.94693 -0.00000 0.00000 -0.00003 -0.00003 1.94690 A15 1.93357 0.00001 -0.00001 0.00003 0.00002 1.93359 A16 1.87858 0.00000 -0.00000 -0.00000 -0.00000 1.87858 A17 1.87567 -0.00000 -0.00000 -0.00001 -0.00001 1.87566 A18 1.88136 -0.00000 0.00000 0.00002 0.00002 1.88138 D1 -1.69645 0.00263 0.00000 0.00000 -0.00000 -1.69646 D2 2.47773 0.00142 0.00041 -0.00007 0.00034 2.47807 D3 0.45665 0.00144 0.00041 0.00017 0.00058 0.45723 D4 0.42525 0.00106 0.00054 0.00020 0.00074 0.42599 D5 -1.68375 -0.00014 0.00095 0.00013 0.00108 -1.68266 D6 2.57836 -0.00013 0.00095 0.00037 0.00132 2.57968 D7 2.51822 0.00105 0.00055 -0.00020 0.00035 2.51857 D8 0.40922 -0.00015 0.00096 -0.00027 0.00069 0.40991 D9 -1.61186 -0.00014 0.00096 -0.00003 0.00093 -1.61093 D10 1.02882 -0.00044 0.00012 0.00011 0.00023 1.02906 D11 3.12880 -0.00044 0.00012 0.00009 0.00021 3.12901 D12 -1.05844 -0.00044 0.00012 0.00011 0.00023 -1.05820 D13 -3.13360 0.00021 -0.00012 0.00008 -0.00004 -3.13364 D14 -1.03362 0.00021 -0.00012 0.00005 -0.00006 -1.03368 D15 1.06233 0.00021 -0.00012 0.00008 -0.00004 1.06229 D16 -1.12476 0.00023 -0.00010 -0.00000 -0.00010 -1.12486 D17 0.97522 0.00023 -0.00009 -0.00002 -0.00012 0.97510 D18 3.07117 0.00023 -0.00010 0.00000 -0.00010 3.07107 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-5.368340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = -0.0001 ! ! R3 R(2,9) 1.096 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.764 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.3265 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.1753 -DE/DX = 0.001 ! ! A4 A(3,2,9) 111.7187 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.2814 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.3045 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2628 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4233 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9417 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2271 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 109.892 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.8084 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4208 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5508 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7854 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6347 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.468 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -97.1997 -DE/DX = 0.0026 ! ! D2 D(1,2,3,8) 141.9634 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) 26.1642 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) 24.3653 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) -96.4716 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 147.7291 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 144.2834 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 23.4465 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) -92.3528 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9472 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.267 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.6439 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.5419 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.2221 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.867 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.444 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.8758 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.9649 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00632945 RMS(Int)= 0.00730837 Iteration 2 RMS(Cart)= 0.00005348 RMS(Int)= 0.00730819 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00730819 Iteration 1 RMS(Cart)= 0.00394132 RMS(Int)= 0.00454913 Iteration 2 RMS(Cart)= 0.00245402 RMS(Int)= 0.00505533 Iteration 3 RMS(Cart)= 0.00152776 RMS(Int)= 0.00578743 Iteration 4 RMS(Cart)= 0.00095104 RMS(Int)= 0.00635127 Iteration 5 RMS(Cart)= 0.00059200 RMS(Int)= 0.00673320 Iteration 6 RMS(Cart)= 0.00036849 RMS(Int)= 0.00698086 Iteration 7 RMS(Cart)= 0.00022937 RMS(Int)= 0.00713842 Iteration 8 RMS(Cart)= 0.00014277 RMS(Int)= 0.00723772 Iteration 9 RMS(Cart)= 0.00008886 RMS(Int)= 0.00729998 Iteration 10 RMS(Cart)= 0.00005531 RMS(Int)= 0.00733891 Iteration 11 RMS(Cart)= 0.00003443 RMS(Int)= 0.00736321 Iteration 12 RMS(Cart)= 0.00002143 RMS(Int)= 0.00737835 Iteration 13 RMS(Cart)= 0.00001334 RMS(Int)= 0.00738779 Iteration 14 RMS(Cart)= 0.00000830 RMS(Int)= 0.00739367 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.00739733 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00739961 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00740102 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00740191 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00740246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.439447 0.408775 1.919418 2 6 0 -0.000978 0.012463 0.996348 3 6 0 1.402034 -0.581202 1.238065 4 6 0 2.535163 0.419110 0.982499 5 1 0 2.435114 1.308811 1.617147 6 1 0 3.517125 -0.024452 1.184812 7 1 0 2.528406 0.756654 -0.061044 8 1 0 1.539695 -1.462918 0.598335 9 1 0 0.040563 0.840287 0.279244 10 1 0 -0.697816 -0.732365 0.594294 11 1 0 1.482462 -0.945323 2.269984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096073 0.000000 3 C 2.198943 1.542501 0.000000 4 C 3.118690 2.568573 1.532944 0.000000 5 H 3.027298 2.828508 2.187032 1.097433 0.000000 6 H 4.047443 3.523341 2.187788 1.096324 1.770665 7 H 3.584885 2.840719 2.178590 1.096797 1.769155 8 H 3.027457 2.169985 1.098010 2.163461 3.085812 9 H 1.762608 1.096019 2.189423 2.625830 2.782692 10 H 1.767741 1.096357 2.201514 3.453802 3.876581 11 H 2.377018 2.177177 1.097228 2.151156 2.532758 6 7 8 9 10 6 H 0.000000 7 H 1.771962 0.000000 8 H 2.514632 2.517703 0.000000 9 H 3.695174 2.512399 2.766581 0.000000 10 H 4.314578 3.613192 2.353758 1.765700 0.000000 11 H 2.483034 3.069921 1.750883 3.038178 2.758061 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4517728 8.2778999 7.3428072 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0702133640 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.12D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.000870 -0.003423 -0.003741 Rot= 0.999998 -0.001516 0.000176 -0.000874 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141164889 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000494784 0.000837555 -0.000155117 2 6 0.000111296 0.000129553 0.000852112 3 6 -0.000253619 -0.000198200 -0.000020604 4 6 -0.000201115 0.000009311 -0.000118762 5 1 -0.000298310 -0.000264610 0.000075095 6 1 -0.000045522 -0.000025923 0.000010009 7 1 0.000292017 0.000283122 -0.000083667 8 1 0.001383205 0.001016944 -0.000610639 9 1 -0.000279652 -0.000421100 -0.001449946 10 1 0.000135824 -0.000058479 0.001458792 11 1 -0.001338906 -0.001308174 0.000042726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458792 RMS 0.000640979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029396 RMS 0.000517834 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01283 0.04135 0.04221 0.04891 Eigenvalues --- 0.05098 0.05451 0.07526 0.11164 0.12399 Eigenvalues --- 0.13010 0.14159 0.15776 0.15857 0.16534 Eigenvalues --- 0.22495 0.29009 0.30642 0.33230 0.33543 Eigenvalues --- 0.33636 0.33797 0.34113 0.34217 0.34651 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.96576559D-04 EMin= 2.95504021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01927473 RMS(Int)= 0.00037180 Iteration 2 RMS(Cart)= 0.00035148 RMS(Int)= 0.00008290 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008290 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 -0.00003 0.00000 0.00008 0.00008 2.07136 R2 2.91490 -0.00034 0.00000 -0.00267 -0.00267 2.91223 R3 2.07118 0.00062 0.00000 0.00009 0.00009 2.07126 R4 2.07182 -0.00058 0.00000 0.00016 0.00016 2.07197 R5 2.89684 -0.00017 0.00000 -0.00018 -0.00018 2.89666 R6 2.07494 -0.00029 0.00000 0.00022 0.00022 2.07516 R7 2.07346 0.00038 0.00000 0.00018 0.00018 2.07364 R8 2.07385 -0.00014 0.00000 0.00002 0.00002 2.07387 R9 2.07175 -0.00003 0.00000 -0.00004 -0.00004 2.07172 R10 2.07265 0.00017 0.00000 -0.00001 -0.00001 2.07264 A1 1.95094 -0.00012 0.00000 -0.00103 -0.00125 1.94969 A2 1.86824 0.00010 0.00000 0.02433 0.02415 1.89239 A3 1.87572 0.00006 0.00000 -0.02252 -0.02276 1.85295 A4 1.93772 0.00028 0.00000 0.01207 0.01200 1.94973 A5 1.95424 -0.00031 0.00000 -0.01327 -0.01337 1.94087 A6 1.87264 0.00001 0.00000 0.00113 0.00119 1.87383 A7 1.97694 -0.00037 0.00000 -0.00037 -0.00050 1.97644 A8 1.90900 0.00102 0.00000 -0.00018 -0.00033 1.90867 A9 1.91960 -0.00079 0.00000 -0.00135 -0.00148 1.91812 A10 1.91155 -0.00070 0.00000 -0.02261 -0.02259 1.88895 A11 1.89564 0.00093 0.00000 0.02391 0.02394 1.91958 A12 1.84655 -0.00008 0.00000 0.00065 0.00081 1.84736 A13 1.94467 -0.00066 0.00000 0.00031 0.00031 1.94498 A14 1.94690 -0.00006 0.00000 0.00002 0.00002 1.94692 A15 1.93359 0.00068 0.00000 -0.00023 -0.00023 1.93336 A16 1.87858 0.00024 0.00000 -0.00011 -0.00011 1.87847 A17 1.87566 -0.00001 0.00000 -0.00001 -0.00001 1.87565 A18 1.88138 -0.00019 0.00000 0.00001 0.00001 1.88139 D1 -1.63363 0.00038 0.00000 0.00000 0.00001 -1.63362 D2 2.51201 0.00079 0.00000 0.02954 0.02956 2.54157 D3 0.49115 0.00075 0.00000 0.02962 0.02961 0.52076 D4 0.45118 0.00062 0.00000 0.03830 0.03836 0.48954 D5 -1.68636 0.00103 0.00000 0.06783 0.06791 -1.61845 D6 2.57596 0.00098 0.00000 0.06792 0.06796 2.64393 D7 2.54380 0.00061 0.00000 0.03906 0.03898 2.58278 D8 0.40626 0.00102 0.00000 0.06860 0.06853 0.47479 D9 -1.61460 0.00097 0.00000 0.06868 0.06859 -1.54602 D10 1.01858 -0.00031 0.00000 0.00930 0.00930 1.02788 D11 3.11854 -0.00050 0.00000 0.00939 0.00939 3.12793 D12 -1.06868 -0.00032 0.00000 0.00926 0.00926 -1.05942 D13 -3.12847 0.00024 0.00000 -0.00779 -0.00771 -3.13618 D14 -1.02852 0.00005 0.00000 -0.00771 -0.00762 -1.03614 D15 1.06745 0.00023 0.00000 -0.00783 -0.00775 1.05970 D16 -1.11956 0.00028 0.00000 -0.00605 -0.00613 -1.12569 D17 0.98040 0.00009 0.00000 -0.00596 -0.00605 0.97435 D18 3.07636 0.00027 0.00000 -0.00609 -0.00617 3.07019 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.067802 0.001800 NO RMS Displacement 0.019267 0.001200 NO Predicted change in Energy=-2.034723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.436673 0.420756 1.916244 2 6 0 0.001948 0.020996 0.994685 3 6 0 1.400942 -0.576308 1.241644 4 6 0 2.537625 0.419961 0.986650 5 1 0 2.443988 1.307451 1.625379 6 1 0 3.518250 -0.028884 1.183622 7 1 0 2.528714 0.761925 -0.055434 8 1 0 1.548645 -1.442067 0.582458 9 1 0 0.029468 0.822816 0.247901 10 1 0 -0.696228 -0.741804 0.630174 11 1 0 1.465643 -0.965002 2.265779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096115 0.000000 3 C 2.196828 1.541086 0.000000 4 C 3.116183 2.566885 1.532848 0.000000 5 H 3.028041 2.831307 2.187177 1.097442 0.000000 6 H 4.047262 3.521728 2.187700 1.096305 1.770588 7 H 3.577350 2.834832 2.178336 1.096794 1.769155 8 H 3.031598 2.168584 1.098126 2.146766 3.073950 9 H 1.778288 1.096065 2.196819 2.645543 2.821740 10 H 1.752967 1.096440 2.190755 3.454646 3.879540 11 H 2.379350 2.174919 1.097325 2.168742 2.555643 6 7 8 9 10 6 H 0.000000 7 H 1.771953 0.000000 8 H 2.497565 2.494999 0.000000 9 H 3.711141 2.518324 2.747640 0.000000 10 H 4.310033 3.623743 2.352042 1.766579 0.000000 11 H 2.502114 3.082276 1.751585 3.054623 2.720056 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4884556 8.2793462 7.3459181 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0834099799 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.13D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003652 0.007405 -0.000299 Rot= 1.000000 0.000206 0.000502 0.000616 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141365595 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001550466 0.003392867 -0.000720854 2 6 -0.001967544 -0.003952447 0.001990568 3 6 0.000545541 -0.000199530 -0.003831147 4 6 -0.000104323 0.000801447 0.002596820 5 1 -0.000003840 0.000000252 0.000004106 6 1 0.000001854 -0.000000360 0.000001168 7 1 0.000003980 0.000004856 0.000006083 8 1 0.000008009 -0.000004492 -0.000011776 9 1 -0.000012705 -0.000020487 -0.000016742 10 1 -0.000000382 -0.000006494 -0.000007322 11 1 -0.000021057 -0.000015612 -0.000010906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952447 RMS 0.001351816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752207 RMS 0.000660677 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.03D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.3673D+00 4.8785D-01 Trust test= 9.86D-01 RLast= 1.63D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01310 0.04144 0.04203 0.04893 Eigenvalues --- 0.05094 0.05453 0.07524 0.11161 0.12385 Eigenvalues --- 0.13007 0.14162 0.15810 0.15828 0.16516 Eigenvalues --- 0.22481 0.29001 0.30651 0.33230 0.33542 Eigenvalues --- 0.33637 0.33801 0.34113 0.34216 0.34651 Eigenvalues --- 0.348861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.38229373D-08 EMin= 2.95544329D-03 Quartic linear search produced a step of 0.01064. Iteration 1 RMS(Cart)= 0.00029673 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07136 0.00001 0.00000 0.00003 0.00003 2.07139 R2 2.91223 -0.00004 -0.00003 -0.00017 -0.00019 2.91204 R3 2.07126 -0.00000 0.00000 -0.00001 -0.00001 2.07125 R4 2.07197 0.00001 0.00000 0.00005 0.00005 2.07202 R5 2.89666 0.00001 -0.00000 0.00004 0.00003 2.89670 R6 2.07516 0.00001 0.00000 0.00005 0.00006 2.07521 R7 2.07364 -0.00001 0.00000 -0.00002 -0.00002 2.07363 R8 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 R9 2.07172 0.00000 -0.00000 0.00000 0.00000 2.07172 R10 2.07264 -0.00000 -0.00000 -0.00002 -0.00002 2.07262 A1 1.94969 0.00002 -0.00001 0.00030 0.00029 1.94997 A2 1.89239 -0.00099 0.00026 -0.00004 0.00022 1.89260 A3 1.85295 0.00102 -0.00024 0.00004 -0.00021 1.85274 A4 1.94973 -0.00053 0.00013 0.00002 0.00015 1.94988 A5 1.94087 0.00052 -0.00014 -0.00009 -0.00023 1.94064 A6 1.87383 -0.00000 0.00001 -0.00025 -0.00024 1.87359 A7 1.97644 0.00003 -0.00001 0.00015 0.00014 1.97658 A8 1.90867 -0.00003 -0.00000 -0.00009 -0.00010 1.90857 A9 1.91812 0.00002 -0.00002 -0.00003 -0.00004 1.91807 A10 1.88895 0.00099 -0.00024 0.00002 -0.00022 1.88873 A11 1.91958 -0.00099 0.00025 0.00003 0.00029 1.91987 A12 1.84736 -0.00001 0.00001 -0.00010 -0.00009 1.84727 A13 1.94498 -0.00001 0.00000 -0.00002 -0.00002 1.94496 A14 1.94692 0.00000 0.00000 -0.00002 -0.00002 1.94690 A15 1.93336 0.00001 -0.00000 0.00003 0.00003 1.93339 A16 1.87847 0.00000 -0.00000 0.00000 0.00000 1.87847 A17 1.87565 -0.00000 -0.00000 -0.00001 -0.00001 1.87564 A18 1.88139 -0.00000 0.00000 0.00002 0.00002 1.88141 D1 -1.63362 0.00275 0.00000 0.00000 -0.00000 -1.63362 D2 2.54157 0.00149 0.00031 -0.00006 0.00026 2.54182 D3 0.52076 0.00150 0.00032 0.00013 0.00044 0.52121 D4 0.48954 0.00111 0.00041 0.00018 0.00059 0.49013 D5 -1.61845 -0.00015 0.00072 0.00012 0.00085 -1.61761 D6 2.64393 -0.00014 0.00072 0.00031 0.00103 2.64496 D7 2.58278 0.00111 0.00041 -0.00018 0.00023 2.58301 D8 0.47479 -0.00016 0.00073 -0.00024 0.00049 0.47528 D9 -1.54602 -0.00015 0.00073 -0.00006 0.00067 -1.54534 D10 1.02788 -0.00046 0.00010 0.00020 0.00030 1.02818 D11 3.12793 -0.00046 0.00010 0.00017 0.00027 3.12820 D12 -1.05942 -0.00046 0.00010 0.00021 0.00031 -1.05911 D13 -3.13618 0.00022 -0.00008 0.00019 0.00011 -3.13607 D14 -1.03614 0.00022 -0.00008 0.00016 0.00008 -1.03605 D15 1.05970 0.00022 -0.00008 0.00020 0.00012 1.05982 D16 -1.12569 0.00024 -0.00007 0.00010 0.00003 -1.12566 D17 0.97435 0.00024 -0.00006 0.00007 0.00001 0.97436 D18 3.07019 0.00024 -0.00007 0.00011 0.00005 3.07023 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.761214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7088 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4259 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.1664 -DE/DX = 0.001 ! ! A4 A(3,2,9) 111.7111 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.2036 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.3627 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2416 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3586 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8999 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.229 -DE/DX = 0.001 ! ! A11 A(4,3,11) 109.984 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4391 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5501 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7734 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6283 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4669 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7957 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -93.5997 -DE/DX = 0.0028 ! ! D2 D(1,2,3,8) 145.6211 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 29.8375 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 28.0488 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) -92.7305 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 151.4859 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 147.9826 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 27.2034 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) -88.5802 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.8934 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.2172 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.7003 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.69 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.3663 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.7163 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.4975 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.8263 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.9088 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00631359 RMS(Int)= 0.00730939 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00730921 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00730921 Iteration 1 RMS(Cart)= 0.00393236 RMS(Int)= 0.00455108 Iteration 2 RMS(Cart)= 0.00244906 RMS(Int)= 0.00505740 Iteration 3 RMS(Cart)= 0.00152509 RMS(Int)= 0.00578994 Iteration 4 RMS(Cart)= 0.00094964 RMS(Int)= 0.00635431 Iteration 5 RMS(Cart)= 0.00059129 RMS(Int)= 0.00673674 Iteration 6 RMS(Cart)= 0.00036816 RMS(Int)= 0.00698479 Iteration 7 RMS(Cart)= 0.00022922 RMS(Int)= 0.00714265 Iteration 8 RMS(Cart)= 0.00014272 RMS(Int)= 0.00724217 Iteration 9 RMS(Cart)= 0.00008886 RMS(Int)= 0.00730459 Iteration 10 RMS(Cart)= 0.00005532 RMS(Int)= 0.00734362 Iteration 11 RMS(Cart)= 0.00003445 RMS(Int)= 0.00736799 Iteration 12 RMS(Cart)= 0.00002145 RMS(Int)= 0.00738319 Iteration 13 RMS(Cart)= 0.00001335 RMS(Int)= 0.00739266 Iteration 14 RMS(Cart)= 0.00000831 RMS(Int)= 0.00739856 Iteration 15 RMS(Cart)= 0.00000518 RMS(Int)= 0.00740224 Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.00740453 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00740595 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00740684 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00740739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.413230 0.450994 1.909667 2 6 0 0.000253 0.012020 0.994225 3 6 0 1.401903 -0.583383 1.229837 4 6 0 2.534220 0.421883 0.991072 5 1 0 2.431642 1.302647 1.637714 6 1 0 3.516284 -0.023145 1.189541 7 1 0 2.529408 0.773798 -0.047715 8 1 0 1.540889 -1.454944 0.576365 9 1 0 0.032624 0.807364 0.240743 10 1 0 -0.711148 -0.744041 0.641301 11 1 0 1.479476 -0.963355 2.256350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096221 0.000000 3 C 2.197001 1.540987 0.000000 4 C 3.087414 2.566902 1.532876 0.000000 5 H 2.982041 2.826915 2.187198 1.097457 0.000000 6 H 4.022992 3.521627 2.187715 1.096307 1.770601 7 H 3.548897 2.839467 2.178382 1.096789 1.769156 8 H 3.037906 2.167983 1.098162 2.163601 3.086132 9 H 1.763829 1.096063 2.188015 2.639994 2.819950 10 H 1.767941 1.096483 2.199357 3.466140 3.880580 11 H 2.388076 2.175412 1.097326 2.152277 2.534580 6 7 8 9 10 6 H 0.000000 7 H 1.771960 0.000000 8 H 2.515595 2.516732 0.000000 9 H 3.704841 2.513616 2.739625 0.000000 10 H 4.323359 3.644144 2.362472 1.766494 0.000000 11 H 2.484082 3.070631 1.751508 3.048195 2.730442 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4568944 8.2873444 7.3509078 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0940595090 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001022 -0.003295 -0.003396 Rot= 0.999998 -0.001517 0.000141 -0.000864 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141637615 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000566776 0.000952827 -0.000233144 2 6 0.000028582 -0.000053923 0.000934780 3 6 -0.000235760 -0.000210909 -0.000146899 4 6 -0.000223650 0.000041366 -0.000020004 5 1 -0.000300103 -0.000267477 0.000071415 6 1 -0.000050349 -0.000028431 0.000005061 7 1 0.000294653 0.000289068 -0.000082156 8 1 0.001376161 0.001025928 -0.000586483 9 1 -0.000307998 -0.000464222 -0.001413729 10 1 0.000170842 0.000013241 0.001443030 11 1 -0.001319155 -0.001297468 0.000028129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443030 RMS 0.000647077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023840 RMS 0.000520780 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01308 0.04134 0.04222 0.04892 Eigenvalues --- 0.05098 0.05452 0.07525 0.11152 0.12399 Eigenvalues --- 0.13010 0.14159 0.15776 0.15837 0.16520 Eigenvalues --- 0.22501 0.29009 0.30638 0.33231 0.33543 Eigenvalues --- 0.33638 0.33800 0.34113 0.34217 0.34651 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82452216D-04 EMin= 2.95556732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01875895 RMS(Int)= 0.00035132 Iteration 2 RMS(Cart)= 0.00033361 RMS(Int)= 0.00007846 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007846 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07156 -0.00003 0.00000 0.00009 0.00009 2.07165 R2 2.91204 -0.00036 0.00000 -0.00276 -0.00276 2.90929 R3 2.07126 0.00063 0.00000 0.00014 0.00014 2.07140 R4 2.07205 -0.00058 0.00000 0.00012 0.00012 2.07217 R5 2.89672 -0.00018 0.00000 -0.00020 -0.00020 2.89652 R6 2.07523 -0.00029 0.00000 0.00021 0.00021 2.07543 R7 2.07365 0.00038 0.00000 0.00022 0.00022 2.07386 R8 2.07389 -0.00014 0.00000 -0.00000 -0.00000 2.07389 R9 2.07172 -0.00003 0.00000 -0.00004 -0.00004 2.07168 R10 2.07263 0.00017 0.00000 0.00002 0.00002 2.07265 A1 1.94994 -0.00014 0.00000 -0.00111 -0.00132 1.94862 A2 1.86988 0.00007 0.00000 0.02363 0.02346 1.89334 A3 1.87568 0.00010 0.00000 -0.02181 -0.02204 1.85364 A4 1.93758 0.00025 0.00000 0.01175 0.01169 1.94927 A5 1.95296 -0.00028 0.00000 -0.01297 -0.01306 1.93990 A6 1.87365 0.00001 0.00000 0.00115 0.00120 1.87485 A7 1.97653 -0.00041 0.00000 -0.00042 -0.00054 1.97599 A8 1.90793 0.00102 0.00000 -0.00005 -0.00019 1.90774 A9 1.91891 -0.00077 0.00000 -0.00155 -0.00167 1.91723 A10 1.91166 -0.00065 0.00000 -0.02207 -0.02205 1.88961 A11 1.89713 0.00089 0.00000 0.02345 0.02349 1.92062 A12 1.84720 -0.00008 0.00000 0.00066 0.00081 1.84800 A13 1.94496 -0.00066 0.00000 0.00010 0.00010 1.94506 A14 1.94690 -0.00007 0.00000 0.00002 0.00002 1.94692 A15 1.93340 0.00069 0.00000 -0.00003 -0.00003 1.93336 A16 1.87847 0.00025 0.00000 -0.00005 -0.00005 1.87842 A17 1.87564 -0.00001 0.00000 -0.00001 -0.00001 1.87563 A18 1.88140 -0.00019 0.00000 -0.00004 -0.00004 1.88137 D1 -1.57080 0.00049 0.00000 0.00000 0.00001 -1.57079 D2 2.57576 0.00085 0.00000 0.02874 0.02876 2.60452 D3 0.55512 0.00080 0.00000 0.02885 0.02884 0.58396 D4 0.51533 0.00065 0.00000 0.03713 0.03719 0.55251 D5 -1.62130 0.00102 0.00000 0.06587 0.06594 -1.55536 D6 2.64125 0.00096 0.00000 0.06597 0.06602 2.70727 D7 2.60827 0.00065 0.00000 0.03789 0.03781 2.64608 D8 0.47164 0.00101 0.00000 0.06663 0.06656 0.53821 D9 -1.54899 0.00095 0.00000 0.06673 0.06664 -1.48235 D10 1.01771 -0.00032 0.00000 0.00969 0.00969 1.02740 D11 3.11773 -0.00051 0.00000 0.00971 0.00971 3.12744 D12 -1.06959 -0.00033 0.00000 0.00965 0.00965 -1.05994 D13 -3.13092 0.00024 0.00000 -0.00683 -0.00675 -3.13767 D14 -1.03090 0.00006 0.00000 -0.00682 -0.00673 -1.03763 D15 1.06497 0.00023 0.00000 -0.00687 -0.00679 1.05818 D16 -1.12035 0.00029 0.00000 -0.00505 -0.00513 -1.12548 D17 0.97967 0.00010 0.00000 -0.00503 -0.00512 0.97455 D18 3.07553 0.00028 0.00000 -0.00509 -0.00517 3.07036 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.066310 0.001800 NO RMS Displacement 0.018752 0.001200 NO Predicted change in Energy=-1.959351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.410403 0.462613 1.905821 2 6 0 0.003193 0.020127 0.992065 3 6 0 1.400811 -0.578718 1.233301 4 6 0 2.536550 0.422646 0.995064 5 1 0 2.440113 1.301006 1.645904 6 1 0 3.517353 -0.027465 1.188119 7 1 0 2.529661 0.779139 -0.042158 8 1 0 1.549979 -1.434658 0.561500 9 1 0 0.021313 0.789043 0.211066 10 1 0 -0.708833 -0.751742 0.676391 11 1 0 1.462584 -0.982151 2.252028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096269 0.000000 3 C 2.194801 1.539528 0.000000 4 C 3.084737 2.565136 1.532771 0.000000 5 H 2.982600 2.829617 2.187179 1.097456 0.000000 6 H 4.022753 3.519947 2.187618 1.096287 1.770551 7 H 3.541015 2.833506 2.178273 1.096797 1.769157 8 H 3.041370 2.166641 1.098272 2.147295 3.074432 9 H 1.779081 1.096139 2.195166 2.659947 2.858577 10 H 1.753629 1.096546 2.188763 3.466013 3.881957 11 H 2.390665 2.172991 1.097441 2.169519 2.556512 6 7 8 9 10 6 H 0.000000 7 H 1.771928 0.000000 8 H 2.498681 2.495010 0.000000 9 H 3.720701 2.521117 2.721116 0.000000 10 H 4.318228 3.653457 2.362585 1.767388 0.000000 11 H 2.503079 3.082870 1.752223 3.062665 2.692725 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4899885 8.2891429 7.3549349 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1085520413 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.15D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003723 0.006965 -0.000724 Rot= 1.000000 0.000216 0.000531 0.000590 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141830788 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001576314 0.003369440 -0.000907791 2 6 -0.002014321 -0.003929612 0.002225322 3 6 0.000572927 -0.000177289 -0.003920962 4 6 -0.000113939 0.000767280 0.002630485 5 1 -0.000004018 0.000000116 0.000005174 6 1 0.000001278 -0.000000446 0.000000972 7 1 0.000002979 0.000005720 0.000006039 8 1 0.000011439 -0.000003762 -0.000007289 9 1 -0.000017232 -0.000019159 -0.000011599 10 1 -0.000001777 -0.000000186 -0.000008428 11 1 -0.000013649 -0.000012102 -0.000011922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929612 RMS 0.001374771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774959 RMS 0.000666264 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.96D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.3673D+00 4.7381D-01 Trust test= 9.86D-01 RLast= 1.58D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01336 0.04144 0.04204 0.04893 Eigenvalues --- 0.05095 0.05455 0.07524 0.11149 0.12385 Eigenvalues --- 0.13007 0.14162 0.15801 0.15814 0.16506 Eigenvalues --- 0.22484 0.29001 0.30649 0.33230 0.33542 Eigenvalues --- 0.33639 0.33803 0.34114 0.34217 0.34652 Eigenvalues --- 0.348861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30174149D-08 EMin= 2.95582344D-03 Quartic linear search produced a step of 0.00848. Iteration 1 RMS(Cart)= 0.00027232 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07165 0.00001 0.00000 0.00002 0.00002 2.07167 R2 2.90929 -0.00001 -0.00002 -0.00009 -0.00012 2.90917 R3 2.07140 -0.00001 0.00000 -0.00002 -0.00001 2.07139 R4 2.07217 0.00000 0.00000 0.00004 0.00004 2.07221 R5 2.89652 0.00001 -0.00000 0.00003 0.00003 2.89654 R6 2.07543 0.00001 0.00000 0.00004 0.00004 2.07548 R7 2.07386 -0.00001 0.00000 -0.00002 -0.00002 2.07384 R8 2.07389 0.00000 -0.00000 0.00001 0.00001 2.07391 R9 2.07168 0.00000 -0.00000 0.00000 0.00000 2.07168 R10 2.07265 -0.00000 0.00000 -0.00002 -0.00002 2.07263 A1 1.94862 0.00002 -0.00001 0.00027 0.00026 1.94887 A2 1.89334 -0.00100 0.00020 -0.00005 0.00015 1.89349 A3 1.85364 0.00103 -0.00019 0.00001 -0.00018 1.85347 A4 1.94927 -0.00053 0.00010 0.00005 0.00015 1.94942 A5 1.93990 0.00054 -0.00011 -0.00005 -0.00016 1.93974 A6 1.87485 -0.00001 0.00001 -0.00026 -0.00025 1.87461 A7 1.97599 0.00002 -0.00000 0.00011 0.00010 1.97609 A8 1.90774 -0.00002 -0.00000 -0.00004 -0.00004 1.90770 A9 1.91723 0.00003 -0.00001 -0.00000 -0.00002 1.91722 A10 1.88961 0.00100 -0.00019 0.00000 -0.00018 1.88942 A11 1.92062 -0.00100 0.00020 0.00001 0.00021 1.92083 A12 1.84800 -0.00001 0.00001 -0.00009 -0.00008 1.84792 A13 1.94506 -0.00001 0.00000 -0.00004 -0.00004 1.94502 A14 1.94692 -0.00000 0.00000 -0.00001 -0.00001 1.94690 A15 1.93336 0.00001 -0.00000 0.00004 0.00004 1.93341 A16 1.87842 0.00000 -0.00000 -0.00000 -0.00000 1.87842 A17 1.87563 -0.00000 -0.00000 -0.00001 -0.00001 1.87562 A18 1.88137 -0.00000 -0.00000 0.00002 0.00002 1.88139 D1 -1.57079 0.00277 0.00000 0.00000 -0.00000 -1.57079 D2 2.60452 0.00150 0.00024 -0.00005 0.00020 2.60472 D3 0.58396 0.00151 0.00024 0.00009 0.00033 0.58429 D4 0.55251 0.00112 0.00032 0.00016 0.00048 0.55299 D5 -1.55536 -0.00016 0.00056 0.00012 0.00068 -1.55468 D6 2.70727 -0.00015 0.00056 0.00025 0.00081 2.70808 D7 2.64608 0.00112 0.00032 -0.00016 0.00016 2.64624 D8 0.53821 -0.00016 0.00056 -0.00021 0.00036 0.53856 D9 -1.48235 -0.00015 0.00056 -0.00007 0.00049 -1.48186 D10 1.02740 -0.00046 0.00008 0.00031 0.00039 1.02780 D11 3.12744 -0.00047 0.00008 0.00028 0.00036 3.12780 D12 -1.05994 -0.00046 0.00008 0.00033 0.00041 -1.05953 D13 -3.13767 0.00023 -0.00006 0.00033 0.00028 -3.13739 D14 -1.03763 0.00022 -0.00006 0.00030 0.00024 -1.03739 D15 1.05818 0.00023 -0.00006 0.00035 0.00029 1.05847 D16 -1.12548 0.00024 -0.00004 0.00023 0.00018 -1.12530 D17 0.97455 0.00024 -0.00004 0.00019 0.00015 0.97470 D18 3.07036 0.00024 -0.00004 0.00024 0.00020 3.07056 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.370433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0965 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6475 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4804 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.206 -DE/DX = 0.001 ! ! A4 A(3,2,9) 111.6847 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.1483 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.4213 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2156 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3055 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8494 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2666 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0436 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.8829 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4439 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.55 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7736 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6253 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4659 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7945 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -89.9997 -DE/DX = 0.0028 ! ! D2 D(1,2,3,8) 149.228 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 33.4585 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 31.6567 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) -89.1157 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 155.1149 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 151.6094 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 30.8371 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) -84.9324 -DE/DX = -0.0002 ! ! D10 D(2,3,4,5) 58.8659 -DE/DX = -0.0005 ! ! D11 D(2,3,4,6) 179.1891 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.7298 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -179.7752 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.452 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.6291 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.4854 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.8377 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.9189 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629758 RMS(Int)= 0.00731049 Iteration 2 RMS(Cart)= 0.00005324 RMS(Int)= 0.00731031 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00731031 Iteration 1 RMS(Cart)= 0.00392333 RMS(Int)= 0.00455313 Iteration 2 RMS(Cart)= 0.00244409 RMS(Int)= 0.00505957 Iteration 3 RMS(Cart)= 0.00152242 RMS(Int)= 0.00579257 Iteration 4 RMS(Cart)= 0.00094825 RMS(Int)= 0.00635750 Iteration 5 RMS(Cart)= 0.00059060 RMS(Int)= 0.00674044 Iteration 6 RMS(Cart)= 0.00036784 RMS(Int)= 0.00698890 Iteration 7 RMS(Cart)= 0.00022909 RMS(Int)= 0.00714707 Iteration 8 RMS(Cart)= 0.00014268 RMS(Int)= 0.00724682 Iteration 9 RMS(Cart)= 0.00008886 RMS(Int)= 0.00730940 Iteration 10 RMS(Cart)= 0.00005534 RMS(Int)= 0.00734855 Iteration 11 RMS(Cart)= 0.00003447 RMS(Int)= 0.00737300 Iteration 12 RMS(Cart)= 0.00002147 RMS(Int)= 0.00738825 Iteration 13 RMS(Cart)= 0.00001337 RMS(Int)= 0.00739776 Iteration 14 RMS(Cart)= 0.00000833 RMS(Int)= 0.00740368 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00740738 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00740968 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00741111 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00741200 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00741256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.386779 0.492323 1.897515 2 6 0 0.001469 0.011314 0.992020 3 6 0 1.401812 -0.585619 1.221547 4 6 0 2.533115 0.424486 0.999503 5 1 0 2.427967 1.295866 1.658354 6 1 0 3.515386 -0.021913 1.193729 7 1 0 2.530010 0.791105 -0.034197 8 1 0 1.542050 -1.447424 0.555296 9 1 0 0.023811 0.773512 0.204577 10 1 0 -0.723255 -0.753422 0.687976 11 1 0 1.476735 -0.980388 2.242782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096371 0.000000 3 C 2.194983 1.539471 0.000000 4 C 3.055620 2.565151 1.532796 0.000000 5 H 2.936950 2.825237 2.187185 1.097471 0.000000 6 H 3.998330 3.519858 2.187632 1.096289 1.770564 7 H 3.511188 2.838082 2.178323 1.096793 1.769159 8 H 3.047057 2.166110 1.098302 2.164158 3.086621 9 H 1.764565 1.096135 2.186402 2.655247 2.857672 10 H 1.768638 1.096580 2.197445 3.476847 3.882192 11 H 2.400162 2.173543 1.097441 2.152987 2.535297 6 7 8 9 10 6 H 0.000000 7 H 1.771938 0.000000 8 H 2.516691 2.516859 0.000000 9 H 3.715133 2.517609 2.713044 0.000000 10 H 4.330931 3.672986 2.372941 1.767289 0.000000 11 H 2.485012 3.071190 1.752141 3.056376 2.703496 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4592782 8.2975530 7.3594804 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1189699594 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001164 -0.003145 -0.003053 Rot= 0.999998 -0.001518 0.000107 -0.000853 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142104839 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000576053 0.000941283 -0.000287692 2 6 0.000014201 -0.000085843 0.000956863 3 6 -0.000234230 -0.000213813 -0.000136163 4 6 -0.000236154 0.000043222 -0.000017327 5 1 -0.000301489 -0.000270906 0.000067691 6 1 -0.000054346 -0.000030804 -0.000000441 7 1 0.000297584 0.000294980 -0.000080315 8 1 0.001370944 0.001033099 -0.000561178 9 1 -0.000336943 -0.000505265 -0.001377260 10 1 0.000204115 0.000082613 0.001422047 11 1 -0.001299735 -0.001288566 0.000013774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422047 RMS 0.000644407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026710 RMS 0.000518671 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01335 0.04134 0.04223 0.04892 Eigenvalues --- 0.05099 0.05454 0.07525 0.11140 0.12398 Eigenvalues --- 0.13011 0.14159 0.15775 0.15815 0.16509 Eigenvalues --- 0.22505 0.29009 0.30636 0.33231 0.33543 Eigenvalues --- 0.33640 0.33802 0.34114 0.34218 0.34651 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.68726518D-04 EMin= 2.95593456D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01825436 RMS(Int)= 0.00033171 Iteration 2 RMS(Cart)= 0.00031648 RMS(Int)= 0.00007417 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007417 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07184 -0.00003 0.00000 0.00009 0.00009 2.07193 R2 2.90918 -0.00035 0.00000 -0.00273 -0.00273 2.90645 R3 2.07139 0.00063 0.00000 0.00019 0.00019 2.07158 R4 2.07224 -0.00059 0.00000 0.00007 0.00007 2.07231 R5 2.89656 -0.00019 0.00000 -0.00021 -0.00021 2.89635 R6 2.07549 -0.00030 0.00000 0.00019 0.00019 2.07567 R7 2.07386 0.00039 0.00000 0.00025 0.00025 2.07411 R8 2.07392 -0.00015 0.00000 -0.00002 -0.00002 2.07390 R9 2.07169 -0.00004 0.00000 -0.00004 -0.00004 2.07165 R10 2.07264 0.00017 0.00000 0.00004 0.00004 2.07268 A1 1.94883 -0.00014 0.00000 -0.00117 -0.00137 1.94746 A2 1.87073 0.00006 0.00000 0.02294 0.02278 1.89351 A3 1.87645 0.00011 0.00000 -0.02112 -0.02134 1.85511 A4 1.93713 0.00024 0.00000 0.01147 0.01141 1.94853 A5 1.95206 -0.00026 0.00000 -0.01262 -0.01271 1.93935 A6 1.87466 0.00001 0.00000 0.00113 0.00118 1.87585 A7 1.97604 -0.00043 0.00000 -0.00046 -0.00057 1.97547 A8 1.90706 0.00103 0.00000 0.00012 -0.00001 1.90705 A9 1.91806 -0.00075 0.00000 -0.00170 -0.00182 1.91624 A10 1.91238 -0.00064 0.00000 -0.02155 -0.02154 1.89084 A11 1.89807 0.00089 0.00000 0.02297 0.02300 1.92108 A12 1.84785 -0.00008 0.00000 0.00064 0.00078 1.84863 A13 1.94503 -0.00067 0.00000 -0.00010 -0.00010 1.94493 A14 1.94690 -0.00007 0.00000 0.00001 0.00001 1.94691 A15 1.93341 0.00070 0.00000 0.00017 0.00017 1.93358 A16 1.87842 0.00025 0.00000 0.00000 0.00000 1.87842 A17 1.87562 -0.00001 0.00000 -0.00000 -0.00000 1.87562 A18 1.88139 -0.00020 0.00000 -0.00008 -0.00008 1.88130 D1 -1.50797 0.00050 0.00000 0.00000 0.00001 -1.50796 D2 2.63865 0.00086 0.00000 0.02796 0.02798 2.66662 D3 0.61820 0.00079 0.00000 0.02807 0.02806 0.64627 D4 0.57820 0.00064 0.00000 0.03597 0.03603 0.61423 D5 -1.55837 0.00101 0.00000 0.06393 0.06399 -1.49438 D6 2.70438 0.00094 0.00000 0.06404 0.06408 2.76845 D7 2.67152 0.00064 0.00000 0.03674 0.03667 2.70819 D8 0.53495 0.00101 0.00000 0.06469 0.06463 0.59958 D9 -1.48549 0.00094 0.00000 0.06480 0.06472 -1.42077 D10 1.01733 -0.00032 0.00000 0.01014 0.01014 1.02748 D11 3.11733 -0.00050 0.00000 0.01008 0.01008 3.12742 D12 -1.07000 -0.00033 0.00000 0.01010 0.01010 -1.05990 D13 -3.13224 0.00024 0.00000 -0.00578 -0.00570 -3.13795 D14 -1.03224 0.00006 0.00000 -0.00584 -0.00576 -1.03801 D15 1.06361 0.00023 0.00000 -0.00583 -0.00575 1.05786 D16 -1.11999 0.00029 0.00000 -0.00401 -0.00409 -1.12409 D17 0.98001 0.00010 0.00000 -0.00407 -0.00415 0.97585 D18 3.07586 0.00028 0.00000 -0.00406 -0.00414 3.07173 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.064636 0.001800 NO RMS Displacement 0.018247 0.001200 NO Predicted change in Energy=-1.886400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.383952 0.503580 1.893004 2 6 0 0.004379 0.019000 0.989390 3 6 0 1.400740 -0.581187 1.224916 4 6 0 2.535325 0.425162 1.003341 5 1 0 2.436088 1.293917 1.666542 6 1 0 3.516418 -0.026129 1.192017 7 1 0 2.530166 0.796559 -0.028665 8 1 0 1.551333 -1.427751 0.541444 9 1 0 0.012279 0.754474 0.176526 10 1 0 -0.720311 -0.759458 0.722180 11 1 0 1.459858 -0.998327 2.238406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096420 0.000000 3 C 2.192758 1.538025 0.000000 4 C 3.052839 2.563367 1.532684 0.000000 5 H 2.937438 2.827924 2.187006 1.097460 0.000000 6 H 3.998107 3.518169 2.187525 1.096269 1.770539 7 H 3.502960 2.832072 2.178360 1.096813 1.769164 8 H 3.049932 2.164905 1.098400 2.148227 3.075079 9 H 1.779394 1.096235 2.193384 2.675412 2.895858 10 H 1.754774 1.096619 2.187094 3.475851 3.882141 11 H 2.403053 2.171040 1.097571 2.169870 2.556254 6 7 8 9 10 6 H 0.000000 7 H 1.771884 0.000000 8 H 2.499870 2.496136 0.000000 9 H 3.730891 2.526584 2.695173 0.000000 10 H 4.325319 3.681108 2.374794 1.768167 0.000000 11 H 2.503904 3.083308 1.752841 3.069062 2.666297 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4885228 8.2994083 7.3641073 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1338072133 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003782 0.006525 -0.001123 Rot= 1.000000 0.000227 0.000558 0.000565 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142290807 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001539561 0.003219574 -0.001057017 2 6 -0.001980210 -0.003759054 0.002374822 3 6 0.000576404 -0.000149819 -0.003866922 4 6 -0.000118582 0.000706475 0.002568815 5 1 -0.000003997 0.000000210 0.000005684 6 1 0.000000818 -0.000000700 0.000000870 7 1 0.000002200 0.000006314 0.000005987 8 1 0.000015069 -0.000001947 -0.000003642 9 1 -0.000020933 -0.000017749 -0.000006976 10 1 -0.000003121 0.000006127 -0.000008758 11 1 -0.000007207 -0.000009430 -0.000012864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866922 RMS 0.001348018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698148 RMS 0.000647978 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 77 out of 101 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= -1.86D-04 DEPred=-1.89D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.3673D+00 4.6000D-01 Trust test= 9.86D-01 RLast= 1.53D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01363 0.04143 0.04206 0.04893 Eigenvalues --- 0.05097 0.05456 0.07524 0.11136 0.12385 Eigenvalues --- 0.13008 0.14161 0.15777 0.15813 0.16500 Eigenvalues --- 0.22484 0.29002 0.30651 0.33230 0.33542 Eigenvalues --- 0.33640 0.33804 0.34114 0.34218 0.34652 Eigenvalues --- 0.348851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.86677720D-08 EMin= 2.95599600D-03 Quartic linear search produced a step of 0.00692. Iteration 1 RMS(Cart)= 0.00025981 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07193 0.00001 0.00000 0.00002 0.00002 2.07195 R2 2.90645 0.00001 -0.00002 -0.00003 -0.00004 2.90640 R3 2.07158 -0.00001 0.00000 -0.00002 -0.00002 2.07156 R4 2.07231 -0.00000 0.00000 0.00002 0.00002 2.07233 R5 2.89635 0.00001 -0.00000 0.00002 0.00002 2.89637 R6 2.07567 0.00001 0.00000 0.00003 0.00003 2.07571 R7 2.07411 -0.00001 0.00000 -0.00003 -0.00002 2.07409 R8 2.07390 0.00000 -0.00000 0.00001 0.00001 2.07391 R9 2.07165 0.00000 -0.00000 0.00000 0.00000 2.07165 R10 2.07268 -0.00000 0.00000 -0.00002 -0.00002 2.07266 A1 1.94746 0.00002 -0.00001 0.00023 0.00022 1.94768 A2 1.89351 -0.00098 0.00016 -0.00006 0.00009 1.89361 A3 1.85511 0.00099 -0.00015 -0.00001 -0.00016 1.85496 A4 1.94853 -0.00051 0.00008 0.00008 0.00016 1.94869 A5 1.93935 0.00053 -0.00009 -0.00001 -0.00010 1.93926 A6 1.87585 -0.00001 0.00001 -0.00026 -0.00025 1.87560 A7 1.97547 0.00002 -0.00000 0.00007 0.00007 1.97553 A8 1.90705 -0.00002 -0.00000 0.00001 0.00000 1.90705 A9 1.91624 0.00003 -0.00001 0.00003 0.00001 1.91626 A10 1.89084 0.00098 -0.00015 -0.00002 -0.00017 1.89067 A11 1.92108 -0.00098 0.00016 -0.00001 0.00015 1.92123 A12 1.84863 -0.00001 0.00001 -0.00008 -0.00008 1.84855 A13 1.94493 -0.00001 -0.00000 -0.00004 -0.00004 1.94488 A14 1.94691 -0.00000 0.00000 -0.00001 -0.00001 1.94690 A15 1.93358 0.00001 0.00000 0.00004 0.00005 1.93362 A16 1.87842 0.00000 0.00000 -0.00000 -0.00000 1.87842 A17 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A18 1.88130 -0.00000 -0.00000 0.00003 0.00003 1.88133 D1 -1.50796 0.00270 0.00000 0.00000 -0.00000 -1.50796 D2 2.66662 0.00146 0.00019 -0.00003 0.00017 2.66679 D3 0.64627 0.00146 0.00019 0.00006 0.00025 0.64652 D4 0.61423 0.00109 0.00025 0.00014 0.00039 0.61462 D5 -1.49438 -0.00015 0.00044 0.00011 0.00056 -1.49382 D6 2.76845 -0.00015 0.00044 0.00020 0.00064 2.76909 D7 2.70819 0.00109 0.00025 -0.00014 0.00011 2.70830 D8 0.59958 -0.00015 0.00045 -0.00017 0.00028 0.59986 D9 -1.42077 -0.00015 0.00045 -0.00008 0.00036 -1.42041 D10 1.02748 -0.00045 0.00007 0.00038 0.00045 1.02793 D11 3.12742 -0.00045 0.00007 0.00034 0.00041 3.12783 D12 -1.05990 -0.00045 0.00007 0.00040 0.00047 -1.05943 D13 -3.13795 0.00022 -0.00004 0.00042 0.00038 -3.13757 D14 -1.03801 0.00022 -0.00004 0.00038 0.00034 -1.03767 D15 1.05786 0.00022 -0.00004 0.00044 0.00040 1.05826 D16 -1.12409 0.00023 -0.00003 0.00030 0.00027 -1.12381 D17 0.97585 0.00023 -0.00003 0.00026 0.00023 0.97609 D18 3.07173 0.00023 -0.00003 0.00032 0.00029 3.07202 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-7.798828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 -DE/DX = 0.0 ! ! R2 R(2,3) 1.538 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5813 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4904 -DE/DX = -0.001 ! ! A3 A(1,2,10) 106.2901 -DE/DX = 0.001 ! ! A4 A(3,2,9) 111.6427 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.1168 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.478 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1858 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2657 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7926 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.337 -DE/DX = 0.001 ! ! A11 A(4,3,11) 110.0696 -DE/DX = -0.001 ! ! A12 A(8,3,11) 105.9186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.436 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.55 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.7858 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6254 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4651 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7908 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -86.3997 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) 152.7862 -DE/DX = 0.0015 ! ! D3 D(1,2,3,11) 37.0284 -DE/DX = 0.0015 ! ! D4 D(9,2,3,4) 35.1927 -DE/DX = 0.0011 ! ! D5 D(9,2,3,8) -85.6214 -DE/DX = -0.0002 ! ! D6 D(9,2,3,11) 158.6207 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 155.1677 -DE/DX = 0.0011 ! ! D8 D(10,2,3,8) 34.3536 -DE/DX = -0.0002 ! ! D9 D(10,2,3,11) -81.4042 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.87 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.1877 -DE/DX = -0.0005 ! ! D12 D(2,3,4,7) -60.7277 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.7912 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.4735 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.6111 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.4054 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 55.9123 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 175.9969 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00628145 RMS(Int)= 0.00731162 Iteration 2 RMS(Cart)= 0.00005318 RMS(Int)= 0.00731144 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00731144 Iteration 1 RMS(Cart)= 0.00391423 RMS(Int)= 0.00455521 Iteration 2 RMS(Cart)= 0.00243908 RMS(Int)= 0.00506177 Iteration 3 RMS(Cart)= 0.00151972 RMS(Int)= 0.00579524 Iteration 4 RMS(Cart)= 0.00094684 RMS(Int)= 0.00636074 Iteration 5 RMS(Cart)= 0.00058990 RMS(Int)= 0.00674419 Iteration 6 RMS(Cart)= 0.00036751 RMS(Int)= 0.00699306 Iteration 7 RMS(Cart)= 0.00022895 RMS(Int)= 0.00715155 Iteration 8 RMS(Cart)= 0.00014264 RMS(Int)= 0.00725153 Iteration 9 RMS(Cart)= 0.00008886 RMS(Int)= 0.00731427 Iteration 10 RMS(Cart)= 0.00005536 RMS(Int)= 0.00735354 Iteration 11 RMS(Cart)= 0.00003449 RMS(Int)= 0.00737806 Iteration 12 RMS(Cart)= 0.00002149 RMS(Int)= 0.00739337 Iteration 13 RMS(Cart)= 0.00001339 RMS(Int)= 0.00740291 Iteration 14 RMS(Cart)= 0.00000834 RMS(Int)= 0.00740886 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00741257 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00741488 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00741632 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00741722 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00741778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360234 0.532704 1.882987 2 6 0 0.002633 0.010368 0.989764 3 6 0 1.401777 -0.587902 1.213215 4 6 0 2.531876 0.426921 1.007803 5 1 0 2.424154 1.288453 1.679078 6 1 0 3.514457 -0.020756 1.197350 7 1 0 2.530206 0.808583 -0.020459 8 1 0 1.543224 -1.440365 0.535106 9 1 0 0.014139 0.738889 0.170715 10 1 0 -0.734218 -0.760591 0.734220 11 1 0 1.474308 -0.996464 2.229323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096519 0.000000 3 C 2.192952 1.538006 0.000000 4 C 3.023481 2.563379 1.532705 0.000000 5 H 2.892326 2.823547 2.187005 1.097475 0.000000 6 H 3.973619 3.518092 2.187538 1.096271 1.770551 7 H 3.471867 2.836604 2.178411 1.096809 1.769166 8 H 3.054986 2.164431 1.098423 2.165094 3.087257 9 H 1.764807 1.096229 2.184657 2.671524 2.895747 10 H 1.769786 1.096645 2.195845 3.486030 3.881578 11 H 2.413265 2.171646 1.097569 2.153274 2.534920 6 7 8 9 10 6 H 0.000000 7 H 1.771895 0.000000 8 H 2.517860 2.518045 0.000000 9 H 3.726026 2.524282 2.687011 0.000000 10 H 4.337406 3.699772 2.385054 1.768055 0.000000 11 H 2.485796 3.071585 1.752761 3.062910 2.677416 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4590407 8.3082033 7.3681820 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1440664244 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001300 -0.002973 -0.002704 Rot= 0.999998 -0.001520 0.000074 -0.000840 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142550549 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000524164 0.000813705 -0.000300261 2 6 0.000066789 0.000022988 0.000895830 3 6 -0.000249692 -0.000210894 0.000013144 4 6 -0.000237963 0.000020179 -0.000107892 5 1 -0.000302191 -0.000274774 0.000063669 6 1 -0.000057458 -0.000032858 -0.000006416 7 1 0.000300676 0.000300682 -0.000078172 8 1 0.001367317 0.001038760 -0.000535132 9 1 -0.000366439 -0.000544972 -0.001340976 10 1 0.000235638 0.000149093 0.001396681 11 1 -0.001280840 -0.001281908 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396681 RMS 0.000631236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029377 RMS 0.000511375 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01362 0.04133 0.04225 0.04892 Eigenvalues --- 0.05101 0.05455 0.07525 0.11127 0.12398 Eigenvalues --- 0.13011 0.14159 0.15767 0.15797 0.16503 Eigenvalues --- 0.22505 0.29010 0.30637 0.33231 0.33543 Eigenvalues --- 0.33641 0.33803 0.34114 0.34219 0.34651 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.55819075D-04 EMin= 2.95609446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01777599 RMS(Int)= 0.00031347 Iteration 2 RMS(Cart)= 0.00030052 RMS(Int)= 0.00007017 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007017 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07212 -0.00003 0.00000 0.00009 0.00009 2.07221 R2 2.90641 -0.00034 0.00000 -0.00261 -0.00261 2.90380 R3 2.07157 0.00064 0.00000 0.00023 0.00023 2.07180 R4 2.07236 -0.00059 0.00000 0.00002 0.00002 2.07238 R5 2.89639 -0.00019 0.00000 -0.00022 -0.00022 2.89617 R6 2.07572 -0.00030 0.00000 0.00016 0.00016 2.07587 R7 2.07411 0.00039 0.00000 0.00027 0.00027 2.07437 R8 2.07393 -0.00015 0.00000 -0.00004 -0.00004 2.07389 R9 2.07165 -0.00004 0.00000 -0.00004 -0.00004 2.07161 R10 2.07267 0.00018 0.00000 0.00006 0.00006 2.07273 A1 1.94765 -0.00014 0.00000 -0.00122 -0.00140 1.94625 A2 1.87081 0.00010 0.00000 0.02227 0.02212 1.89292 A3 1.87796 0.00008 0.00000 -0.02048 -0.02068 1.85727 A4 1.93640 0.00025 0.00000 0.01123 0.01117 1.94757 A5 1.95157 -0.00027 0.00000 -0.01225 -0.01233 1.93924 A6 1.87565 0.00001 0.00000 0.00107 0.00112 1.87677 A7 1.97548 -0.00045 0.00000 -0.00047 -0.00058 1.97490 A8 1.90640 0.00103 0.00000 0.00033 0.00020 1.90660 A9 1.91709 -0.00073 0.00000 -0.00180 -0.00191 1.91518 A10 1.91364 -0.00066 0.00000 -0.02109 -0.02108 1.89256 A11 1.89844 0.00091 0.00000 0.02247 0.02251 1.92095 A12 1.84848 -0.00009 0.00000 0.00059 0.00073 1.84921 A13 1.94488 -0.00067 0.00000 -0.00029 -0.00029 1.94459 A14 1.94690 -0.00008 0.00000 0.00000 0.00000 1.94691 A15 1.93362 0.00070 0.00000 0.00036 0.00036 1.93398 A16 1.87842 0.00026 0.00000 0.00005 0.00005 1.87847 A17 1.87561 -0.00001 0.00000 0.00000 0.00000 1.87561 A18 1.88132 -0.00020 0.00000 -0.00013 -0.00013 1.88119 D1 -1.44514 0.00040 0.00000 0.00000 0.00001 -1.44513 D2 2.70071 0.00081 0.00000 0.02721 0.02723 2.72794 D3 0.68042 0.00074 0.00000 0.02732 0.02731 0.70773 D4 0.63985 0.00060 0.00000 0.03486 0.03491 0.67476 D5 -1.49748 0.00101 0.00000 0.06207 0.06213 -1.43535 D6 2.76541 0.00093 0.00000 0.06217 0.06221 2.82762 D7 2.73359 0.00060 0.00000 0.03565 0.03558 2.76917 D8 0.59626 0.00101 0.00000 0.06285 0.06280 0.65905 D9 -1.42403 0.00093 0.00000 0.06296 0.06288 -1.36115 D10 1.01747 -0.00029 0.00000 0.01061 0.01061 1.02808 D11 3.11737 -0.00048 0.00000 0.01048 0.01048 3.12785 D12 -1.06989 -0.00031 0.00000 0.01056 0.01056 -1.05933 D13 -3.13242 0.00024 0.00000 -0.00471 -0.00464 -3.13706 D14 -1.03252 0.00005 0.00000 -0.00484 -0.00477 -1.03729 D15 1.06341 0.00022 0.00000 -0.00477 -0.00469 1.05872 D16 -1.11852 0.00028 0.00000 -0.00301 -0.00308 -1.12160 D17 0.98139 0.00009 0.00000 -0.00314 -0.00321 0.97817 D18 3.07731 0.00027 0.00000 -0.00306 -0.00314 3.07417 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.062858 0.001800 NO RMS Displacement 0.017768 0.001200 NO Predicted change in Energy=-1.818064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.357463 0.543601 1.877827 2 6 0 0.005466 0.017647 0.986697 3 6 0 1.400739 -0.583699 1.216505 4 6 0 2.533983 0.427518 1.011497 5 1 0 2.431982 1.286188 1.687280 6 1 0 3.515468 -0.024875 1.195324 7 1 0 2.530255 0.814165 -0.014928 8 1 0 1.552750 -1.421314 0.522238 9 1 0 0.002365 0.719244 0.144241 10 1 0 -0.730743 -0.765039 0.767483 11 1 0 1.457519 -1.013597 2.224936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096566 0.000000 3 C 2.190759 1.536624 0.000000 4 C 3.020673 2.561641 1.532589 0.000000 5 H 2.892879 2.826304 2.186680 1.097453 0.000000 6 H 3.973483 3.516453 2.187422 1.096250 1.770550 7 H 3.463329 2.830592 2.178591 1.096840 1.769174 8 H 3.057356 2.163427 1.098505 2.149504 3.075864 9 H 1.779227 1.096349 2.191543 2.691901 2.933503 10 H 1.756342 1.096656 2.185799 3.484274 3.880256 11 H 2.416507 2.169137 1.097711 2.169798 2.554930 6 7 8 9 10 6 H 0.000000 7 H 1.771819 0.000000 8 H 2.501069 2.498285 0.000000 9 H 3.741709 2.534674 2.669937 0.000000 10 H 4.331420 3.706772 2.388552 1.768890 0.000000 11 H 2.504561 3.083581 1.753420 3.074004 2.640916 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4844945 8.3097793 7.3730720 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1582959641 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003829 0.006096 -0.001490 Rot= 1.000000 0.000238 0.000584 0.000539 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142729866 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001443751 0.002957406 -0.001151852 2 6 -0.001868194 -0.003454708 0.002421113 3 6 0.000555995 -0.000120925 -0.003671802 4 6 -0.000117887 0.000624764 0.002416610 5 1 -0.000004197 0.000000336 0.000005721 6 1 0.000000397 -0.000000935 0.000000765 7 1 0.000001291 0.000006702 0.000005917 8 1 0.000018521 0.000000389 -0.000000751 9 1 -0.000023680 -0.000016327 -0.000003705 10 1 -0.000004320 0.000010880 -0.000008152 11 1 -0.000001676 -0.000007582 -0.000013864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671802 RMS 0.001273224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528196 RMS 0.000607330 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-04 DEPred=-1.82D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.3673D+00 4.4689D-01 Trust test= 9.86D-01 RLast= 1.49D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01390 0.04143 0.04208 0.04892 Eigenvalues --- 0.05098 0.05457 0.07524 0.11123 0.12385 Eigenvalues --- 0.13009 0.14161 0.15752 0.15811 0.16497 Eigenvalues --- 0.22482 0.29004 0.30656 0.33230 0.33542 Eigenvalues --- 0.33640 0.33805 0.34114 0.34219 0.34652 Eigenvalues --- 0.348851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89738703D-08 EMin= 2.95598217D-03 Quartic linear search produced a step of 0.00615. Iteration 1 RMS(Cart)= 0.00025794 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07221 0.00000 0.00000 0.00001 0.00001 2.07222 R2 2.90380 0.00003 -0.00002 0.00004 0.00002 2.90382 R3 2.07180 -0.00001 0.00000 -0.00002 -0.00002 2.07178 R4 2.07238 -0.00000 0.00000 0.00001 0.00001 2.07239 R5 2.89617 0.00000 -0.00000 0.00002 0.00001 2.89619 R6 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 R7 2.07437 -0.00001 0.00000 -0.00003 -0.00003 2.07434 R8 2.07389 0.00000 -0.00000 0.00001 0.00001 2.07390 R9 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 R10 2.07273 -0.00000 0.00000 -0.00002 -0.00002 2.07271 A1 1.94625 0.00002 -0.00001 0.00020 0.00019 1.94643 A2 1.89292 -0.00092 0.00014 -0.00007 0.00007 1.89299 A3 1.85727 0.00093 -0.00013 -0.00002 -0.00015 1.85712 A4 1.94757 -0.00047 0.00007 0.00009 0.00016 1.94774 A5 1.93924 0.00050 -0.00008 0.00003 -0.00005 1.93919 A6 1.87677 -0.00002 0.00001 -0.00025 -0.00024 1.87653 A7 1.97490 0.00001 -0.00000 0.00004 0.00003 1.97493 A8 1.90660 -0.00001 0.00000 0.00004 0.00004 1.90664 A9 1.91518 0.00003 -0.00001 0.00006 0.00004 1.91523 A10 1.89256 0.00091 -0.00013 -0.00004 -0.00017 1.89240 A11 1.92095 -0.00092 0.00014 -0.00003 0.00011 1.92106 A12 1.84921 -0.00001 0.00000 -0.00007 -0.00007 1.84914 A13 1.94459 -0.00001 -0.00000 -0.00005 -0.00005 1.94455 A14 1.94691 -0.00000 0.00000 -0.00001 -0.00001 1.94690 A15 1.93398 0.00001 0.00000 0.00004 0.00004 1.93403 A16 1.87847 0.00000 0.00000 -0.00000 0.00000 1.87847 A17 1.87561 -0.00000 0.00000 -0.00002 -0.00002 1.87559 A18 1.88119 -0.00000 -0.00000 0.00003 0.00003 1.88122 D1 -1.44513 0.00253 0.00000 0.00000 -0.00000 -1.44513 D2 2.72794 0.00137 0.00017 -0.00001 0.00016 2.72810 D3 0.70773 0.00137 0.00017 0.00003 0.00019 0.70793 D4 0.67476 0.00102 0.00021 0.00012 0.00033 0.67509 D5 -1.43535 -0.00014 0.00038 0.00011 0.00049 -1.43486 D6 2.82762 -0.00014 0.00038 0.00014 0.00053 2.82815 D7 2.76917 0.00102 0.00022 -0.00012 0.00010 2.76927 D8 0.65905 -0.00014 0.00039 -0.00012 0.00026 0.65932 D9 -1.36115 -0.00014 0.00039 -0.00009 0.00030 -1.36086 D10 1.02808 -0.00042 0.00007 0.00042 0.00049 1.02857 D11 3.12785 -0.00042 0.00006 0.00039 0.00045 3.12830 D12 -1.05933 -0.00042 0.00006 0.00045 0.00051 -1.05882 D13 -3.13706 0.00021 -0.00003 0.00047 0.00044 -3.13661 D14 -1.03729 0.00021 -0.00003 0.00044 0.00041 -1.03688 D15 1.05872 0.00021 -0.00003 0.00050 0.00047 1.05918 D16 -1.12160 0.00022 -0.00002 0.00035 0.00033 -1.12127 D17 0.97817 0.00021 -0.00002 0.00031 0.00029 0.97846 D18 3.07417 0.00022 -0.00002 0.00037 0.00035 3.07452 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-7.783751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5117 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.4565 -DE/DX = -0.0009 ! ! A3 A(1,2,10) 106.414 -DE/DX = 0.0009 ! ! A4 A(3,2,9) 111.5877 -DE/DX = -0.0005 ! ! A5 A(3,2,10) 111.1101 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.5312 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1535 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2404 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7319 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.4359 -DE/DX = 0.0009 ! ! A11 A(4,3,11) 110.0622 -DE/DX = -0.0009 ! ! A12 A(8,3,11) 105.9518 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4171 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5495 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8091 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6282 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4645 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7844 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -82.7997 -DE/DX = 0.0025 ! ! D2 D(1,2,3,8) 156.2996 -DE/DX = 0.0014 ! ! D3 D(1,2,3,11) 40.5502 -DE/DX = 0.0014 ! ! D4 D(9,2,3,4) 38.661 -DE/DX = 0.001 ! ! D5 D(9,2,3,8) -82.2397 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 162.0109 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 158.6618 -DE/DX = 0.001 ! ! D8 D(10,2,3,8) 37.7611 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -77.9883 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9047 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.2127 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.6953 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.7401 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.4321 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.6599 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.2629 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.0451 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.1371 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626522 RMS(Int)= 0.00731275 Iteration 2 RMS(Cart)= 0.00005316 RMS(Int)= 0.00731257 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00731257 Iteration 1 RMS(Cart)= 0.00390501 RMS(Int)= 0.00455725 Iteration 2 RMS(Cart)= 0.00243397 RMS(Int)= 0.00506393 Iteration 3 RMS(Cart)= 0.00151695 RMS(Int)= 0.00579786 Iteration 4 RMS(Cart)= 0.00094538 RMS(Int)= 0.00636391 Iteration 5 RMS(Cart)= 0.00058915 RMS(Int)= 0.00674787 Iteration 6 RMS(Cart)= 0.00036715 RMS(Int)= 0.00699715 Iteration 7 RMS(Cart)= 0.00022880 RMS(Int)= 0.00715594 Iteration 8 RMS(Cart)= 0.00014258 RMS(Int)= 0.00725615 Iteration 9 RMS(Cart)= 0.00008885 RMS(Int)= 0.00731905 Iteration 10 RMS(Cart)= 0.00005537 RMS(Int)= 0.00735843 Iteration 11 RMS(Cart)= 0.00003450 RMS(Int)= 0.00738303 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00739839 Iteration 13 RMS(Cart)= 0.00001340 RMS(Int)= 0.00740797 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00741394 Iteration 15 RMS(Cart)= 0.00000520 RMS(Int)= 0.00741767 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00741999 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00742144 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00742234 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00742290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.333735 0.572088 1.866115 2 6 0 0.003710 0.009220 0.987491 3 6 0 1.401811 -0.590218 1.204861 4 6 0 2.530532 0.429194 1.015986 5 1 0 2.420275 1.280403 1.699889 6 1 0 3.513525 -0.019678 1.200398 7 1 0 2.530006 0.826228 -0.006469 8 1 0 1.544451 -1.433738 0.515747 9 1 0 0.003611 0.703623 0.139100 10 1 0 -0.744109 -0.765637 0.779984 11 1 0 1.472244 -1.011645 2.215999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096663 0.000000 3 C 2.190967 1.536640 0.000000 4 C 2.991181 2.561644 1.532608 0.000000 5 H 2.848493 2.821914 2.186674 1.097468 0.000000 6 H 3.949022 3.516385 2.187435 1.096252 1.770564 7 H 3.431060 2.835071 2.178638 1.096837 1.769173 8 H 3.061767 2.162996 1.098521 2.166359 3.088012 9 H 1.764563 1.096341 2.182850 2.688786 2.934110 10 H 1.771326 1.096675 2.194599 3.493793 3.878895 11 H 2.427384 2.169790 1.097707 2.153142 2.533499 6 7 8 9 10 6 H 0.000000 7 H 1.771833 0.000000 8 H 2.519040 2.520213 0.000000 9 H 3.737514 2.533553 2.661646 0.000000 10 H 4.342885 3.724563 2.398684 1.768768 0.000000 11 H 2.486417 3.071807 1.753348 3.067985 2.652335 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4564644 8.3189656 7.3766853 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1685245700 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.22D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001426 -0.002778 -0.002353 Rot= 0.999998 -0.001523 0.000040 -0.000825 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142960097 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000416212 0.000585607 -0.000255931 2 6 0.000181728 0.000256316 0.000735020 3 6 -0.000281761 -0.000205901 0.000297088 4 6 -0.000228759 -0.000021988 -0.000286061 5 1 -0.000302512 -0.000279022 0.000059104 6 1 -0.000059625 -0.000034398 -0.000012753 7 1 0.000303683 0.000305989 -0.000075722 8 1 0.001365089 0.001043024 -0.000508652 9 1 -0.000396671 -0.000583914 -0.001304958 10 1 0.000265333 0.000211787 0.001367648 11 1 -0.001262715 -0.001277500 -0.000014783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367648 RMS 0.000616893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031759 RMS 0.000502052 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01389 0.04133 0.04227 0.04892 Eigenvalues --- 0.05102 0.05456 0.07524 0.11114 0.12399 Eigenvalues --- 0.13012 0.14158 0.15752 0.15786 0.16500 Eigenvalues --- 0.22503 0.29012 0.30643 0.33231 0.33543 Eigenvalues --- 0.33641 0.33804 0.34114 0.34220 0.34651 Eigenvalues --- 0.348801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.44054513D-04 EMin= 2.95606889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01733594 RMS(Int)= 0.00029701 Iteration 2 RMS(Cart)= 0.00028614 RMS(Int)= 0.00006656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006656 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 -0.00003 0.00000 0.00008 0.00008 2.07247 R2 2.90383 -0.00032 0.00000 -0.00241 -0.00241 2.90142 R3 2.07178 0.00064 0.00000 0.00026 0.00026 2.07204 R4 2.07242 -0.00059 0.00000 -0.00003 -0.00003 2.07238 R5 2.89621 -0.00019 0.00000 -0.00022 -0.00022 2.89599 R6 2.07590 -0.00030 0.00000 0.00012 0.00012 2.07602 R7 2.07437 0.00040 0.00000 0.00028 0.00028 2.07465 R8 2.07391 -0.00015 0.00000 -0.00006 -0.00006 2.07385 R9 2.07162 -0.00004 0.00000 -0.00004 -0.00004 2.07158 R10 2.07272 0.00018 0.00000 0.00008 0.00008 2.07280 A1 1.94641 -0.00014 0.00000 -0.00123 -0.00141 1.94500 A2 1.87011 0.00016 0.00000 0.02164 0.02150 1.89161 A3 1.88012 0.00001 0.00000 -0.01989 -0.02008 1.86004 A4 1.93545 0.00028 0.00000 0.01103 0.01098 1.94643 A5 1.95149 -0.00029 0.00000 -0.01188 -0.01195 1.93953 A6 1.87657 0.00000 0.00000 0.00099 0.00104 1.87761 A7 1.97487 -0.00045 0.00000 -0.00046 -0.00056 1.97431 A8 1.90598 0.00103 0.00000 0.00056 0.00044 1.90642 A9 1.91606 -0.00072 0.00000 -0.00186 -0.00196 1.91410 A10 1.91539 -0.00073 0.00000 -0.02069 -0.02068 1.89471 A11 1.89824 0.00097 0.00000 0.02199 0.02202 1.92026 A12 1.84908 -0.00009 0.00000 0.00052 0.00065 1.84973 A13 1.94455 -0.00067 0.00000 -0.00046 -0.00046 1.94409 A14 1.94690 -0.00008 0.00000 -0.00001 -0.00001 1.94689 A15 1.93403 0.00071 0.00000 0.00053 0.00053 1.93456 A16 1.87847 0.00026 0.00000 0.00010 0.00010 1.87857 A17 1.87559 -0.00001 0.00000 0.00000 0.00000 1.87560 A18 1.88122 -0.00020 0.00000 -0.00017 -0.00017 1.88104 D1 -1.38231 0.00022 0.00000 0.00000 0.00001 -1.38230 D2 2.76203 0.00072 0.00000 0.02652 0.02654 2.78856 D3 0.74183 0.00064 0.00000 0.02662 0.02661 0.76844 D4 0.70036 0.00052 0.00000 0.03383 0.03388 0.73424 D5 -1.43850 0.00101 0.00000 0.06035 0.06041 -1.37809 D6 2.82449 0.00093 0.00000 0.06045 0.06048 2.88497 D7 2.79457 0.00051 0.00000 0.03464 0.03457 2.82914 D8 0.65571 0.00101 0.00000 0.06116 0.06110 0.71682 D9 -1.36448 0.00093 0.00000 0.06125 0.06118 -1.30331 D10 1.01812 -0.00026 0.00000 0.01107 0.01107 1.02919 D11 3.11785 -0.00044 0.00000 0.01088 0.01088 3.12873 D12 -1.06928 -0.00027 0.00000 0.01102 0.01101 -1.05826 D13 -3.13145 0.00022 0.00000 -0.00368 -0.00360 -3.13506 D14 -1.03172 0.00004 0.00000 -0.00387 -0.00380 -1.03552 D15 1.06434 0.00021 0.00000 -0.00373 -0.00366 1.06068 D16 -1.11599 0.00026 0.00000 -0.00208 -0.00215 -1.11814 D17 0.98374 0.00008 0.00000 -0.00227 -0.00234 0.98140 D18 3.07980 0.00025 0.00000 -0.00214 -0.00221 3.07759 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.061052 0.001800 NO RMS Displacement 0.017327 0.001200 NO Predicted change in Energy=-1.756003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331070 0.582633 1.860326 2 6 0 0.006432 0.016114 0.984021 3 6 0 1.400818 -0.586234 1.208086 4 6 0 2.532557 0.429716 1.019550 5 1 0 2.427857 1.277827 1.708107 6 1 0 3.514532 -0.023699 1.198062 7 1 0 2.529953 0.831935 -0.000917 8 1 0 1.554260 -1.415291 0.503810 9 1 0 -0.008433 0.683458 0.114140 10 1 0 -0.740184 -0.768572 0.812291 11 1 0 1.455600 -1.028046 2.211625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096705 0.000000 3 C 2.188859 1.535363 0.000000 4 C 2.988419 2.560008 1.532492 0.000000 5 H 2.849236 2.824804 2.186218 1.097436 0.000000 6 H 3.949036 3.514849 2.187311 1.096232 1.770587 7 H 3.422255 2.829103 2.178953 1.096878 1.769183 8 H 3.063708 2.162243 1.098583 2.151071 3.076750 9 H 1.778603 1.096477 2.189709 2.709388 2.971449 10 H 1.758268 1.096658 2.184900 3.491373 3.876431 11 H 2.431026 2.167341 1.097856 2.169319 2.552618 6 7 8 9 10 6 H 0.000000 7 H 1.771737 0.000000 8 H 2.502235 2.501350 0.000000 9 H 3.753163 2.545326 2.645487 0.000000 10 H 4.336618 3.730512 2.403722 1.769539 0.000000 11 H 2.505039 3.083683 1.753945 3.077674 2.616663 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4782535 8.3199690 7.3815372 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1813158294 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003868 0.005689 -0.001826 Rot= 1.000000 0.000249 0.000608 0.000515 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143133466 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001295118 0.002601366 -0.001179466 2 6 -0.001685755 -0.003037951 0.002351271 3 6 0.000513059 -0.000093371 -0.003343558 4 6 -0.000111848 0.000528147 0.002181457 5 1 -0.000004328 0.000000459 0.000005585 6 1 0.000000016 -0.000000938 0.000000607 7 1 0.000000227 0.000006755 0.000005653 8 1 0.000021773 0.000002804 0.000001499 9 1 -0.000025798 -0.000015135 -0.000001728 10 1 -0.000005346 0.000014303 -0.000006379 11 1 0.000002883 -0.000006440 -0.000014941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343558 RMS 0.001153894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274369 RMS 0.000546525 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 79 out of 101 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= -1.73D-04 DEPred=-1.76D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.3673D+00 4.3487D-01 Trust test= 9.87D-01 RLast= 1.45D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01415 0.04142 0.04211 0.04892 Eigenvalues --- 0.05100 0.05458 0.07524 0.11110 0.12386 Eigenvalues --- 0.13010 0.14161 0.15727 0.15808 0.16497 Eigenvalues --- 0.22478 0.29006 0.30664 0.33230 0.33542 Eigenvalues --- 0.33640 0.33804 0.34114 0.34219 0.34652 Eigenvalues --- 0.348841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.25529367D-08 EMin= 2.95582535D-03 Quartic linear search produced a step of 0.00615. Iteration 1 RMS(Cart)= 0.00026720 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07247 0.00000 0.00000 0.00001 0.00001 2.07248 R2 2.90142 0.00004 -0.00001 0.00009 0.00008 2.90149 R3 2.07204 -0.00001 0.00000 -0.00003 -0.00003 2.07202 R4 2.07238 -0.00001 -0.00000 0.00000 0.00000 2.07238 R5 2.89599 -0.00000 -0.00000 0.00001 0.00001 2.89600 R6 2.07602 -0.00000 0.00000 0.00001 0.00001 2.07603 R7 2.07465 -0.00001 0.00000 -0.00003 -0.00003 2.07461 R8 2.07385 0.00000 -0.00000 0.00001 0.00001 2.07387 R9 2.07158 0.00000 -0.00000 0.00000 0.00000 2.07158 R10 2.07280 -0.00000 0.00000 -0.00002 -0.00002 2.07278 A1 1.94500 0.00001 -0.00001 0.00016 0.00015 1.94515 A2 1.89161 -0.00083 0.00013 -0.00007 0.00006 1.89167 A3 1.86004 0.00083 -0.00012 -0.00004 -0.00017 1.85987 A4 1.94643 -0.00042 0.00007 0.00011 0.00018 1.94661 A5 1.93953 0.00045 -0.00007 0.00005 -0.00002 1.93951 A6 1.87761 -0.00002 0.00001 -0.00023 -0.00023 1.87739 A7 1.97431 0.00000 -0.00000 0.00000 -0.00000 1.97431 A8 1.90642 -0.00001 0.00000 0.00007 0.00007 1.90649 A9 1.91410 0.00004 -0.00001 0.00009 0.00008 1.91417 A10 1.89471 0.00082 -0.00013 -0.00005 -0.00018 1.89453 A11 1.92026 -0.00083 0.00014 -0.00005 0.00008 1.92034 A12 1.84973 -0.00001 0.00000 -0.00006 -0.00006 1.84967 A13 1.94409 -0.00001 -0.00000 -0.00005 -0.00005 1.94404 A14 1.94689 -0.00000 -0.00000 0.00000 -0.00000 1.94689 A15 1.93456 0.00001 0.00000 0.00003 0.00004 1.93460 A16 1.87857 0.00000 0.00000 -0.00000 0.00000 1.87857 A17 1.87560 -0.00000 0.00000 -0.00002 -0.00002 1.87558 A18 1.88104 -0.00000 -0.00000 0.00003 0.00003 1.88107 D1 -1.38230 0.00227 0.00000 0.00000 -0.00000 -1.38230 D2 2.78856 0.00123 0.00016 0.00001 0.00017 2.78874 D3 0.76844 0.00123 0.00016 0.00000 0.00016 0.76861 D4 0.73424 0.00092 0.00021 0.00009 0.00030 0.73454 D5 -1.37809 -0.00012 0.00037 0.00011 0.00048 -1.37761 D6 2.88497 -0.00013 0.00037 0.00010 0.00047 2.88544 D7 2.82914 0.00092 0.00021 -0.00009 0.00012 2.82926 D8 0.71682 -0.00012 0.00038 -0.00008 0.00030 0.71712 D9 -1.30331 -0.00013 0.00038 -0.00009 0.00029 -1.30302 D10 1.02919 -0.00038 0.00007 0.00046 0.00053 1.02972 D11 3.12873 -0.00038 0.00007 0.00043 0.00050 3.12923 D12 -1.05826 -0.00038 0.00007 0.00049 0.00056 -1.05770 D13 -3.13506 0.00019 -0.00002 0.00051 0.00049 -3.13457 D14 -1.03552 0.00019 -0.00002 0.00048 0.00046 -1.03506 D15 1.06068 0.00019 -0.00002 0.00054 0.00052 1.06120 D16 -1.11814 0.00019 -0.00001 0.00038 0.00037 -1.11777 D17 0.98140 0.00019 -0.00001 0.00035 0.00033 0.98174 D18 3.07759 0.00019 -0.00001 0.00041 0.00040 3.07799 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.176677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5354 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0965 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4404 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.3814 -DE/DX = -0.0008 ! ! A3 A(1,2,10) 106.5723 -DE/DX = 0.0008 ! ! A4 A(3,2,9) 111.5223 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 111.1272 -DE/DX = 0.0005 ! ! A6 A(9,2,10) 107.5793 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1196 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2297 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6696 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.5588 -DE/DX = 0.0008 ! ! A11 A(4,3,11) 110.0228 -DE/DX = -0.0008 ! ! A12 A(8,3,11) 105.9818 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.388 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5486 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8424 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.634 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4638 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7758 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -79.1997 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) 159.773 -DE/DX = 0.0012 ! ! D3 D(1,2,3,11) 44.0285 -DE/DX = 0.0012 ! ! D4 D(9,2,3,4) 42.0686 -DE/DX = 0.0009 ! ! D5 D(9,2,3,8) -78.9587 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 165.2968 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 162.0979 -DE/DX = 0.0009 ! ! D8 D(10,2,3,8) 41.0706 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -74.6739 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 58.9682 -DE/DX = -0.0004 ! ! D11 D(2,3,4,6) 179.2631 -DE/DX = -0.0004 ! ! D12 D(2,3,4,7) -60.6339 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -179.6256 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.3307 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.7723 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -64.0647 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.2302 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.3332 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00624887 RMS(Int)= 0.00731384 Iteration 2 RMS(Cart)= 0.00005317 RMS(Int)= 0.00731367 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00731367 Iteration 1 RMS(Cart)= 0.00389566 RMS(Int)= 0.00455919 Iteration 2 RMS(Cart)= 0.00242874 RMS(Int)= 0.00506599 Iteration 3 RMS(Cart)= 0.00151408 RMS(Int)= 0.00580035 Iteration 4 RMS(Cart)= 0.00094384 RMS(Int)= 0.00636694 Iteration 5 RMS(Cart)= 0.00058835 RMS(Int)= 0.00675137 Iteration 6 RMS(Cart)= 0.00036675 RMS(Int)= 0.00700104 Iteration 7 RMS(Cart)= 0.00022861 RMS(Int)= 0.00716012 Iteration 8 RMS(Cart)= 0.00014250 RMS(Int)= 0.00726054 Iteration 9 RMS(Cart)= 0.00008883 RMS(Int)= 0.00732360 Iteration 10 RMS(Cart)= 0.00005537 RMS(Int)= 0.00736308 Iteration 11 RMS(Cart)= 0.00003451 RMS(Int)= 0.00738775 Iteration 12 RMS(Cart)= 0.00002151 RMS(Int)= 0.00740316 Iteration 13 RMS(Cart)= 0.00001341 RMS(Int)= 0.00741278 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.00741877 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00742251 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00742484 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00742630 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00742720 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00742777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.307421 0.610436 1.846932 2 6 0 0.004678 0.007914 0.985230 3 6 0 1.401922 -0.592545 1.196502 4 6 0 2.529118 0.431310 1.024073 5 1 0 2.416401 1.271716 1.720787 6 1 0 3.512616 -0.018677 1.202880 7 1 0 2.529430 0.844026 0.007806 8 1 0 1.545763 -1.427495 0.497159 9 1 0 -0.007776 0.667810 0.109661 10 1 0 -0.752982 -0.768647 0.825253 11 1 0 1.470574 -1.026008 2.202817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096799 0.000000 3 C 2.189082 1.535408 0.000000 4 C 2.958908 2.559994 1.532508 0.000000 5 H 2.805782 2.820399 2.186209 1.097450 0.000000 6 H 3.924700 3.514784 2.187325 1.096234 1.770601 7 H 3.388905 2.833517 2.178993 1.096875 1.769181 8 H 3.067465 2.161840 1.098595 2.167898 3.088853 9 H 1.763857 1.096467 2.181047 2.707012 2.972720 10 H 1.773195 1.096671 2.193730 3.500229 3.874281 11 H 2.442513 2.168032 1.097850 2.152610 2.531102 6 7 8 9 10 6 H 0.000000 7 H 1.771754 0.000000 8 H 2.520183 2.523267 0.000000 9 H 3.749607 2.545357 2.637033 0.000000 10 H 4.347457 3.747421 2.413701 1.769411 0.000000 11 H 2.486871 3.071853 1.753885 3.071782 2.628330 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4518871 8.3295337 7.3847025 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1916228293 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001541 -0.002560 -0.002004 Rot= 0.999999 -0.001525 0.000007 -0.000809 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143320488 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000258633 0.000275122 -0.000143628 2 6 0.000352728 0.000593779 0.000462507 3 6 -0.000329205 -0.000201976 0.000707218 4 6 -0.000208815 -0.000077209 -0.000543517 5 1 -0.000302482 -0.000283620 0.000054185 6 1 -0.000060790 -0.000035351 -0.000019373 7 1 0.000306445 0.000310680 -0.000073056 8 1 0.001364093 0.001046110 -0.000482031 9 1 -0.000427975 -0.000622610 -0.001269100 10 1 0.000292944 0.000270511 0.001336091 11 1 -0.001245577 -0.001275437 -0.000029295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364093 RMS 0.000620763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057948 RMS 0.000496465 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01414 0.04132 0.04230 0.04891 Eigenvalues --- 0.05104 0.05457 0.07524 0.11101 0.12400 Eigenvalues --- 0.13013 0.14158 0.15730 0.15779 0.16500 Eigenvalues --- 0.22498 0.29014 0.30651 0.33230 0.33543 Eigenvalues --- 0.33641 0.33803 0.34114 0.34220 0.34651 Eigenvalues --- 0.348801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.33756909D-04 EMin= 2.95590125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01694978 RMS(Int)= 0.00028279 Iteration 2 RMS(Cart)= 0.00027375 RMS(Int)= 0.00006342 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006342 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07265 -0.00004 0.00000 0.00006 0.00006 2.07271 R2 2.90150 -0.00028 0.00000 -0.00215 -0.00215 2.89936 R3 2.07202 0.00064 0.00000 0.00028 0.00028 2.07231 R4 2.07241 -0.00059 0.00000 -0.00008 -0.00008 2.07232 R5 2.89602 -0.00019 0.00000 -0.00021 -0.00021 2.89581 R6 2.07604 -0.00031 0.00000 0.00007 0.00007 2.07612 R7 2.07464 0.00040 0.00000 0.00029 0.00029 2.07492 R8 2.07388 -0.00015 0.00000 -0.00008 -0.00008 2.07380 R9 2.07158 -0.00004 0.00000 -0.00004 -0.00004 2.07155 R10 2.07279 0.00018 0.00000 0.00009 0.00009 2.07289 A1 1.94516 -0.00013 0.00000 -0.00122 -0.00139 1.94377 A2 1.86871 0.00025 0.00000 0.02107 0.02094 1.88964 A3 1.88285 -0.00009 0.00000 -0.01938 -0.01956 1.86329 A4 1.93433 0.00033 0.00000 0.01089 0.01084 1.94517 A5 1.95180 -0.00033 0.00000 -0.01152 -0.01159 1.94021 A6 1.87741 -0.00001 0.00000 0.00089 0.00093 1.87834 A7 1.97423 -0.00045 0.00000 -0.00043 -0.00053 1.97371 A8 1.90581 0.00103 0.00000 0.00080 0.00068 1.90649 A9 1.91499 -0.00071 0.00000 -0.00187 -0.00198 1.91302 A10 1.91754 -0.00083 0.00000 -0.02036 -0.02034 1.89719 A11 1.89750 0.00106 0.00000 0.02152 0.02156 1.91905 A12 1.84964 -0.00009 0.00000 0.00043 0.00055 1.85018 A13 1.94404 -0.00067 0.00000 -0.00062 -0.00062 1.94342 A14 1.94689 -0.00008 0.00000 -0.00002 -0.00002 1.94687 A15 1.93460 0.00072 0.00000 0.00069 0.00069 1.93529 A16 1.87857 0.00026 0.00000 0.00015 0.00015 1.87872 A17 1.87558 -0.00001 0.00000 0.00001 0.00001 1.87559 A18 1.88107 -0.00021 0.00000 -0.00021 -0.00021 1.88086 D1 -1.31947 -0.00005 0.00000 0.00000 0.00001 -1.31946 D2 2.82266 0.00057 0.00000 0.02590 0.02592 2.84858 D3 0.80249 0.00049 0.00000 0.02599 0.02599 0.82848 D4 0.75984 0.00040 0.00000 0.03291 0.03296 0.79280 D5 -1.38121 0.00102 0.00000 0.05882 0.05887 -1.32234 D6 2.88181 0.00094 0.00000 0.05890 0.05894 2.94075 D7 2.85456 0.00040 0.00000 0.03374 0.03368 2.88824 D8 0.71351 0.00102 0.00000 0.05965 0.05960 0.77310 D9 -1.30665 0.00094 0.00000 0.05973 0.05966 -1.24699 D10 1.01927 -0.00021 0.00000 0.01153 0.01153 1.03080 D11 3.11878 -0.00039 0.00000 0.01128 0.01128 3.13006 D12 -1.06815 -0.00023 0.00000 0.01147 0.01147 -1.05668 D13 -3.12939 0.00020 0.00000 -0.00267 -0.00260 -3.13200 D14 -1.02988 0.00002 0.00000 -0.00292 -0.00285 -1.03274 D15 1.06637 0.00019 0.00000 -0.00274 -0.00267 1.06370 D16 -1.11251 0.00024 0.00000 -0.00122 -0.00129 -1.11380 D17 0.98700 0.00005 0.00000 -0.00147 -0.00154 0.98546 D18 3.08325 0.00022 0.00000 -0.00128 -0.00135 3.08190 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.059291 0.001800 NO RMS Displacement 0.016940 0.001200 NO Predicted change in Energy=-1.701854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304912 0.620646 1.840523 2 6 0 0.007260 0.014453 0.981383 3 6 0 1.400985 -0.588765 1.199677 4 6 0 2.531084 0.431763 1.027526 5 1 0 2.423790 1.268829 1.729033 6 1 0 3.513637 -0.022604 1.200235 7 1 0 2.529277 0.849857 0.013407 8 1 0 1.555889 -1.409615 0.486089 9 1 0 -0.020128 0.647180 0.086131 10 1 0 -0.748672 -0.770144 0.856629 11 1 0 1.454112 -1.041759 2.198468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096833 0.000000 3 C 2.187109 1.534273 0.000000 4 C 2.956268 2.558509 1.532396 0.000000 5 H 2.806847 2.823483 2.185636 1.097408 0.000000 6 H 3.924928 3.513396 2.187198 1.096215 1.770647 7 H 3.379870 2.827622 2.179429 1.096925 1.769192 8 H 3.069045 2.161375 1.098634 2.152866 3.077698 9 H 1.777554 1.096617 2.187946 2.727877 3.009702 10 H 1.760474 1.096627 2.184400 3.497226 3.870790 11 H 2.446606 2.165701 1.098002 2.168464 2.549403 6 7 8 9 10 6 H 0.000000 7 H 1.771641 0.000000 8 H 2.503314 2.505220 0.000000 9 H 3.765280 2.558482 2.621870 0.000000 10 H 4.340986 3.752382 2.420171 1.770099 0.000000 11 H 2.505351 3.083614 1.754400 3.080238 2.593562 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4702469 8.3297008 7.3892469 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2022584993 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003906 0.005313 -0.002137 Rot= 1.000000 0.000259 0.000631 0.000494 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143488764 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001101987 0.002172312 -0.001130943 2 6 -0.001444619 -0.002534722 0.002156992 3 6 0.000449969 -0.000069280 -0.002893845 4 6 -0.000100294 0.000422356 0.001873257 5 1 -0.000004071 0.000000858 0.000005456 6 1 -0.000000252 -0.000000751 0.000000394 7 1 -0.000000823 0.000006545 0.000005186 8 1 0.000024842 0.000005626 0.000002917 9 1 -0.000026943 -0.000014830 -0.000000103 10 1 -0.000006271 0.000017967 -0.000003214 11 1 0.000006476 -0.000006081 -0.000016097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893845 RMS 0.000994809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947869 RMS 0.000468240 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-1.70D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.3673D+00 4.2430D-01 Trust test= 9.89D-01 RLast= 1.41D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01438 0.04142 0.04214 0.04891 Eigenvalues --- 0.05102 0.05459 0.07524 0.11097 0.12388 Eigenvalues --- 0.13011 0.14161 0.15704 0.15805 0.16500 Eigenvalues --- 0.22471 0.29009 0.30675 0.33229 0.33541 Eigenvalues --- 0.33640 0.33803 0.34114 0.34220 0.34652 Eigenvalues --- 0.348841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.79573325D-08 EMin= 2.95556637D-03 Quartic linear search produced a step of 0.00687. Iteration 1 RMS(Cart)= 0.00028369 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 0.00000 0.00000 0.00001 0.00001 2.07272 R2 2.89936 0.00005 -0.00001 0.00014 0.00012 2.89948 R3 2.07231 -0.00001 0.00000 -0.00003 -0.00003 2.07227 R4 2.07232 -0.00001 -0.00000 -0.00001 -0.00001 2.07232 R5 2.89581 -0.00000 -0.00000 0.00001 0.00001 2.89582 R6 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 R7 2.07492 -0.00001 0.00000 -0.00004 -0.00004 2.07489 R8 2.07380 0.00000 -0.00000 0.00002 0.00001 2.07382 R9 2.07155 0.00000 -0.00000 0.00000 0.00000 2.07155 R10 2.07289 -0.00000 0.00000 -0.00002 -0.00001 2.07287 A1 1.94377 0.00001 -0.00001 0.00012 0.00011 1.94388 A2 1.88964 -0.00072 0.00014 -0.00007 0.00007 1.88971 A3 1.86329 0.00071 -0.00013 -0.00006 -0.00020 1.86309 A4 1.94517 -0.00035 0.00007 0.00012 0.00019 1.94536 A5 1.94021 0.00040 -0.00008 0.00008 0.00000 1.94022 A6 1.87834 -0.00002 0.00001 -0.00021 -0.00020 1.87814 A7 1.97371 -0.00000 -0.00000 -0.00002 -0.00003 1.97368 A8 1.90649 -0.00000 0.00000 0.00008 0.00009 1.90657 A9 1.91302 0.00003 -0.00001 0.00012 0.00011 1.91312 A10 1.89719 0.00070 -0.00014 -0.00006 -0.00020 1.89699 A11 1.91905 -0.00071 0.00015 -0.00007 0.00008 1.91913 A12 1.85018 -0.00001 0.00000 -0.00005 -0.00005 1.85013 A13 1.94342 -0.00001 -0.00000 -0.00004 -0.00004 1.94338 A14 1.94687 -0.00000 -0.00000 0.00001 0.00001 1.94688 A15 1.93529 0.00001 0.00000 0.00002 0.00003 1.93532 A16 1.87872 0.00000 0.00000 -0.00000 -0.00000 1.87872 A17 1.87559 -0.00000 0.00000 -0.00002 -0.00002 1.87557 A18 1.88086 -0.00000 -0.00000 0.00004 0.00003 1.88089 D1 -1.31946 0.00195 0.00000 0.00000 -0.00000 -1.31947 D2 2.84858 0.00106 0.00018 0.00003 0.00021 2.84879 D3 0.82848 0.00105 0.00018 -0.00002 0.00016 0.82864 D4 0.79280 0.00079 0.00023 0.00007 0.00030 0.79310 D5 -1.32234 -0.00010 0.00040 0.00010 0.00051 -1.32183 D6 2.94075 -0.00011 0.00040 0.00005 0.00046 2.94121 D7 2.88824 0.00079 0.00023 -0.00006 0.00017 2.88842 D8 0.77310 -0.00010 0.00041 -0.00003 0.00038 0.77349 D9 -1.24699 -0.00011 0.00041 -0.00008 0.00033 -1.24666 D10 1.03080 -0.00032 0.00008 0.00049 0.00057 1.03137 D11 3.13006 -0.00033 0.00008 0.00047 0.00055 3.13061 D12 -1.05668 -0.00032 0.00008 0.00053 0.00061 -1.05607 D13 -3.13200 0.00017 -0.00002 0.00054 0.00052 -3.13148 D14 -1.03274 0.00016 -0.00002 0.00051 0.00050 -1.03224 D15 1.06370 0.00017 -0.00002 0.00058 0.00056 1.06426 D16 -1.11380 0.00016 -0.00001 0.00040 0.00039 -1.11341 D17 0.98546 0.00016 -0.00001 0.00038 0.00037 0.98583 D18 3.08190 0.00016 -0.00001 0.00044 0.00043 3.08233 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.848078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3698 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.2684 -DE/DX = -0.0007 ! ! A3 A(1,2,10) 106.7585 -DE/DX = 0.0007 ! ! A4 A(3,2,9) 111.4498 -DE/DX = -0.0004 ! ! A5 A(3,2,10) 111.166 -DE/DX = 0.0004 ! ! A6 A(9,2,10) 107.6211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0851 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2337 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6078 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7012 -DE/DX = 0.0007 ! ! A11 A(4,3,11) 109.9537 -DE/DX = -0.0007 ! ! A12 A(8,3,11) 106.0076 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3499 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5475 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8842 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6425 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4633 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7652 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -75.5998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,8) 163.2116 -DE/DX = 0.0011 ! ! D3 D(1,2,3,11) 47.4686 -DE/DX = 0.0011 ! ! D4 D(9,2,3,4) 45.4243 -DE/DX = 0.0008 ! ! D5 D(9,2,3,8) -75.7643 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 168.4927 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 165.4842 -DE/DX = 0.0008 ! ! D8 D(10,2,3,8) 44.2956 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -71.4474 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.0606 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.3394 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.5435 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.4503 -DE/DX = 0.0002 ! ! D14 D(8,3,4,6) -59.1714 -DE/DX = 0.0002 ! ! D15 D(8,3,4,7) 60.9457 -DE/DX = 0.0002 ! ! D16 D(11,3,4,5) -63.816 -DE/DX = 0.0002 ! ! D17 D(11,3,4,6) 56.4628 -DE/DX = 0.0002 ! ! D18 D(11,3,4,7) 176.5799 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623237 RMS(Int)= 0.00731487 Iteration 2 RMS(Cart)= 0.00005322 RMS(Int)= 0.00731469 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00731469 Iteration 1 RMS(Cart)= 0.00388611 RMS(Int)= 0.00456098 Iteration 2 RMS(Cart)= 0.00242333 RMS(Int)= 0.00506788 Iteration 3 RMS(Cart)= 0.00151106 RMS(Int)= 0.00580265 Iteration 4 RMS(Cart)= 0.00094218 RMS(Int)= 0.00636972 Iteration 5 RMS(Cart)= 0.00058746 RMS(Int)= 0.00675459 Iteration 6 RMS(Cart)= 0.00036628 RMS(Int)= 0.00700461 Iteration 7 RMS(Cart)= 0.00022838 RMS(Int)= 0.00716396 Iteration 8 RMS(Cart)= 0.00014239 RMS(Int)= 0.00726457 Iteration 9 RMS(Cart)= 0.00008878 RMS(Int)= 0.00732777 Iteration 10 RMS(Cart)= 0.00005535 RMS(Int)= 0.00736735 Iteration 11 RMS(Cart)= 0.00003451 RMS(Int)= 0.00739209 Iteration 12 RMS(Cart)= 0.00002152 RMS(Int)= 0.00740754 Iteration 13 RMS(Cart)= 0.00001342 RMS(Int)= 0.00741719 Iteration 14 RMS(Cart)= 0.00000837 RMS(Int)= 0.00742321 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00742696 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00742930 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00743076 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00743167 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281433 0.647711 1.825467 2 6 0 0.005516 0.006498 0.983001 3 6 0 1.402117 -0.594856 1.188155 4 6 0 2.527670 0.433275 1.032087 5 1 0 2.412615 1.262393 1.741779 6 1 0 3.511759 -0.017756 1.204805 7 1 0 2.528501 0.861964 0.022402 8 1 0 1.547191 -1.421566 0.479270 9 1 0 -0.020037 0.631513 0.082310 10 1 0 -0.760884 -0.769700 0.870048 11 1 0 1.469308 -1.039637 2.189776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096924 0.000000 3 C 2.187346 1.534343 0.000000 4 C 2.926858 2.558478 1.532410 0.000000 5 H 2.764549 2.819068 2.185630 1.097423 0.000000 6 H 3.900817 3.513335 2.187215 1.096217 1.770661 7 H 3.345546 2.831965 2.179460 1.096922 1.769189 8 H 3.072137 2.160989 1.098642 2.169649 3.089745 9 H 1.762721 1.096604 2.179310 2.726203 3.011584 10 H 1.775318 1.096635 2.193248 3.505423 3.867869 11 H 2.458650 2.166423 1.097993 2.151707 2.527819 6 7 8 9 10 6 H 0.000000 7 H 1.771660 0.000000 8 H 2.521232 2.527094 0.000000 9 H 3.762329 2.559637 2.613218 0.000000 10 H 4.351202 3.768406 2.429989 1.769966 0.000000 11 H 2.487170 3.071724 1.754357 3.074459 2.605437 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4457745 8.3395947 7.3919704 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2127056221 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001645 -0.002324 -0.001659 Rot= 0.999999 -0.001528 -0.000024 -0.000791 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143620689 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059764 -0.000097331 0.000044058 2 6 0.000569536 0.001010864 0.000071737 3 6 -0.000390057 -0.000201362 0.001231174 4 6 -0.000178887 -0.000139546 -0.000869699 5 1 -0.000301495 -0.000288417 0.000048990 6 1 -0.000060970 -0.000035762 -0.000026118 7 1 0.000308893 0.000314632 -0.000070191 8 1 0.001364082 0.001048390 -0.000455639 9 1 -0.000459892 -0.000661504 -0.001233102 10 1 0.000318606 0.000325934 0.001303003 11 1 -0.001229582 -0.001275898 -0.000044213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364082 RMS 0.000666255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168330 RMS 0.000501816 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01437 0.04131 0.04233 0.04890 Eigenvalues --- 0.05106 0.05457 0.07524 0.11088 0.12400 Eigenvalues --- 0.13014 0.14157 0.15709 0.15774 0.16503 Eigenvalues --- 0.22490 0.29016 0.30661 0.33230 0.33542 Eigenvalues --- 0.33641 0.33803 0.34114 0.34221 0.34652 Eigenvalues --- 0.348791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.25127164D-04 EMin= 2.95563235D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01662949 RMS(Int)= 0.00027097 Iteration 2 RMS(Cart)= 0.00026358 RMS(Int)= 0.00006078 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006078 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 -0.00004 0.00000 0.00004 0.00004 2.07293 R2 2.89949 -0.00024 0.00000 -0.00183 -0.00183 2.89766 R3 2.07228 0.00065 0.00000 0.00030 0.00030 2.07258 R4 2.07234 -0.00059 0.00000 -0.00013 -0.00013 2.07221 R5 2.89583 -0.00018 0.00000 -0.00020 -0.00020 2.89564 R6 2.07613 -0.00031 0.00000 0.00003 0.00003 2.07616 R7 2.07491 0.00040 0.00000 0.00029 0.00029 2.07519 R8 2.07383 -0.00015 0.00000 -0.00010 -0.00010 2.07373 R9 2.07155 -0.00004 0.00000 -0.00003 -0.00003 2.07152 R10 2.07288 0.00019 0.00000 0.00011 0.00011 2.07299 A1 1.94392 -0.00012 0.00000 -0.00117 -0.00133 1.94259 A2 1.86664 0.00037 0.00000 0.02057 0.02044 1.88708 A3 1.88603 -0.00022 0.00000 -0.01896 -0.01914 1.86689 A4 1.93308 0.00040 0.00000 0.01079 0.01074 1.94382 A5 1.95249 -0.00039 0.00000 -0.01118 -0.01124 1.94124 A6 1.87814 -0.00001 0.00000 0.00076 0.00081 1.87895 A7 1.97359 -0.00044 0.00000 -0.00038 -0.00047 1.97312 A8 1.90587 0.00103 0.00000 0.00104 0.00093 1.90680 A9 1.91393 -0.00070 0.00000 -0.00185 -0.00195 1.91198 A10 1.92001 -0.00095 0.00000 -0.02011 -0.02009 1.89992 A11 1.89625 0.00117 0.00000 0.02110 0.02113 1.91738 A12 1.85012 -0.00010 0.00000 0.00031 0.00043 1.85054 A13 1.94338 -0.00068 0.00000 -0.00075 -0.00075 1.94263 A14 1.94688 -0.00008 0.00000 -0.00003 -0.00003 1.94684 A15 1.93532 0.00072 0.00000 0.00082 0.00082 1.93614 A16 1.87872 0.00026 0.00000 0.00019 0.00019 1.87890 A17 1.87557 -0.00001 0.00000 0.00001 0.00001 1.87558 A18 1.88089 -0.00021 0.00000 -0.00025 -0.00025 1.88064 D1 -1.25664 -0.00038 0.00000 0.00000 0.00001 -1.25663 D2 2.88271 0.00039 0.00000 0.02538 0.02540 2.90811 D3 0.86252 0.00031 0.00000 0.02546 0.02546 0.88798 D4 0.81845 0.00026 0.00000 0.03213 0.03218 0.85063 D5 -1.32539 0.00103 0.00000 0.05751 0.05757 -1.26782 D6 2.93762 0.00096 0.00000 0.05759 0.05763 2.99524 D7 2.91371 0.00025 0.00000 0.03298 0.03293 2.94663 D8 0.76987 0.00103 0.00000 0.05836 0.05832 0.82819 D9 -1.25031 0.00095 0.00000 0.05844 0.05837 -1.19194 D10 1.02094 -0.00015 0.00000 0.01200 0.01200 1.03294 D11 3.12017 -0.00033 0.00000 0.01171 0.01171 3.13188 D12 -1.06652 -0.00017 0.00000 0.01193 0.01193 -1.05458 D13 -3.12628 0.00018 0.00000 -0.00171 -0.00164 -3.12792 D14 -1.02705 -0.00000 0.00000 -0.00200 -0.00193 -1.02898 D15 1.06945 0.00016 0.00000 -0.00178 -0.00171 1.06774 D16 -1.10817 0.00021 0.00000 -0.00044 -0.00050 -1.10867 D17 0.99107 0.00002 0.00000 -0.00073 -0.00079 0.99027 D18 3.08756 0.00019 0.00000 -0.00051 -0.00057 3.08699 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.057626 0.001800 NO RMS Displacement 0.016620 0.001200 NO Predicted change in Energy=-1.656691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.279137 0.657607 1.818434 2 6 0 0.007934 0.012712 0.978796 3 6 0 1.401241 -0.591260 1.191296 4 6 0 2.529602 0.433666 1.035452 5 1 0 2.419886 1.259199 1.750073 6 1 0 3.512811 -0.021597 1.201848 7 1 0 2.528246 0.867920 0.028086 8 1 0 1.557670 -1.404194 0.468998 9 1 0 -0.032735 0.610435 0.060122 10 1 0 -0.756247 -0.769822 0.900542 11 1 0 1.453049 -1.054825 2.185454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096946 0.000000 3 C 2.185553 1.533376 0.000000 4 C 2.924419 2.557190 1.532306 0.000000 5 H 2.766100 2.822429 2.184964 1.097371 0.000000 6 H 3.901329 3.512134 2.187088 1.096199 1.770727 7 H 3.336312 2.826164 2.180002 1.096980 1.769203 8 H 3.073412 2.160833 1.098657 2.154821 3.078674 9 H 1.776119 1.096763 2.186301 2.747378 3.048307 10 H 1.762870 1.096565 2.184302 3.501912 3.863476 11 H 2.463248 2.164258 1.098146 2.167274 2.545395 6 7 8 9 10 6 H 0.000000 7 H 1.771532 0.000000 8 H 2.504240 2.509766 0.000000 9 H 3.778081 2.574092 2.599096 0.000000 10 H 4.344591 3.772436 2.437801 1.770561 0.000000 11 H 2.505525 3.083380 1.754772 3.081830 2.571616 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4611253 8.3386562 7.3959489 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2205344182 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003946 0.004968 -0.002427 Rot= 1.000000 0.000269 0.000654 0.000474 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143784766 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000873621 0.001692415 -0.001001220 2 6 -0.001157504 -0.001970137 0.001838019 3 6 0.000369881 -0.000050552 -0.002337799 4 6 -0.000083223 0.000312912 0.001503604 5 1 -0.000003410 0.000001488 0.000004977 6 1 -0.000000414 -0.000000599 0.000000145 7 1 -0.000001820 0.000006177 0.000004694 8 1 0.000027253 0.000008661 0.000003483 9 1 -0.000026899 -0.000015372 0.000001393 10 1 -0.000006745 0.000021608 0.000000061 11 1 0.000009259 -0.000006600 -0.000017358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337799 RMS 0.000801564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560620 RMS 0.000375345 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 81 out of 101 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= -1.64D-04 DEPred=-1.66D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.3673D+00 4.1546D-01 Trust test= 9.90D-01 RLast= 1.38D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01458 0.04141 0.04217 0.04890 Eigenvalues --- 0.05104 0.05459 0.07524 0.11084 0.12389 Eigenvalues --- 0.13013 0.14160 0.15685 0.15800 0.16506 Eigenvalues --- 0.22463 0.29011 0.30687 0.33229 0.33541 Eigenvalues --- 0.33639 0.33803 0.34114 0.34221 0.34652 Eigenvalues --- 0.348831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.37849367D-08 EMin= 2.95527028D-03 Quartic linear search produced a step of 0.00801. Iteration 1 RMS(Cart)= 0.00029789 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07293 -0.00000 0.00000 0.00001 0.00001 2.07293 R2 2.89766 0.00007 -0.00001 0.00018 0.00016 2.89782 R3 2.07258 -0.00001 0.00000 -0.00004 -0.00004 2.07254 R4 2.07221 -0.00001 -0.00000 -0.00001 -0.00002 2.07219 R5 2.89564 -0.00001 -0.00000 0.00001 0.00001 2.89564 R6 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 R7 2.07519 -0.00001 0.00000 -0.00005 -0.00004 2.07515 R8 2.07373 0.00000 -0.00000 0.00002 0.00002 2.07375 R9 2.07152 -0.00000 -0.00000 0.00000 0.00000 2.07152 R10 2.07299 -0.00000 0.00000 -0.00001 -0.00001 2.07298 A1 1.94259 0.00001 -0.00001 0.00008 0.00007 1.94266 A2 1.88708 -0.00058 0.00016 -0.00007 0.00010 1.88718 A3 1.86689 0.00056 -0.00015 -0.00007 -0.00023 1.86666 A4 1.94382 -0.00028 0.00009 0.00011 0.00020 1.94402 A5 1.94124 0.00032 -0.00009 0.00011 0.00002 1.94126 A6 1.87895 -0.00003 0.00001 -0.00018 -0.00018 1.87877 A7 1.97312 -0.00001 -0.00000 -0.00004 -0.00005 1.97307 A8 1.90680 0.00000 0.00001 0.00009 0.00009 1.90689 A9 1.91198 0.00003 -0.00002 0.00015 0.00014 1.91211 A10 1.89992 0.00056 -0.00016 -0.00007 -0.00023 1.89969 A11 1.91738 -0.00057 0.00017 -0.00008 0.00009 1.91747 A12 1.85054 -0.00001 0.00000 -0.00004 -0.00004 1.85050 A13 1.94263 -0.00001 -0.00001 -0.00002 -0.00003 1.94261 A14 1.94684 0.00000 -0.00000 0.00001 0.00001 1.94686 A15 1.93614 0.00001 0.00001 0.00000 0.00001 1.93615 A16 1.87890 0.00000 0.00000 -0.00001 -0.00000 1.87890 A17 1.87558 -0.00000 0.00000 -0.00003 -0.00003 1.87556 A18 1.88064 0.00000 -0.00000 0.00004 0.00004 1.88068 D1 -1.25663 0.00156 0.00000 0.00000 -0.00000 -1.25663 D2 2.90811 0.00085 0.00020 0.00006 0.00026 2.90837 D3 0.88798 0.00084 0.00020 -0.00002 0.00018 0.88816 D4 0.85063 0.00063 0.00026 0.00005 0.00030 0.85094 D5 -1.26782 -0.00008 0.00046 0.00011 0.00057 -1.26725 D6 2.99524 -0.00008 0.00046 0.00003 0.00049 2.99573 D7 2.94663 0.00063 0.00026 -0.00004 0.00023 2.94686 D8 0.82819 -0.00008 0.00047 0.00002 0.00049 0.82868 D9 -1.19194 -0.00009 0.00047 -0.00006 0.00041 -1.19153 D10 1.03294 -0.00026 0.00010 0.00050 0.00060 1.03354 D11 3.13188 -0.00026 0.00009 0.00049 0.00058 3.13246 D12 -1.05458 -0.00026 0.00010 0.00055 0.00064 -1.05394 D13 -3.12792 0.00014 -0.00001 0.00053 0.00052 -3.12740 D14 -1.02898 0.00013 -0.00002 0.00052 0.00050 -1.02847 D15 1.06774 0.00014 -0.00001 0.00058 0.00056 1.06831 D16 -1.10867 0.00013 -0.00000 0.00039 0.00039 -1.10828 D17 0.99027 0.00012 -0.00001 0.00038 0.00037 0.99065 D18 3.08699 0.00013 -0.00000 0.00044 0.00043 3.08743 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.323725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.302 -DE/DX = 0.0 ! ! A2 A(1,2,9) 108.122 -DE/DX = -0.0006 ! ! A3 A(1,2,10) 106.965 -DE/DX = 0.0006 ! ! A4 A(3,2,9) 111.3729 -DE/DX = -0.0003 ! ! A5 A(3,2,10) 111.2251 -DE/DX = 0.0003 ! ! A6 A(9,2,10) 107.6559 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0516 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2515 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5482 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.8574 -DE/DX = 0.0006 ! ! A11 A(4,3,11) 109.858 -DE/DX = -0.0006 ! ! A12 A(8,3,11) 106.0284 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3048 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.546 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9327 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6533 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4629 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7527 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.9997 -DE/DX = 0.0016 ! ! D2 D(1,2,3,8) 166.6223 -DE/DX = 0.0009 ! ! D3 D(1,2,3,11) 50.8776 -DE/DX = 0.0008 ! ! D4 D(9,2,3,4) 48.7375 -DE/DX = 0.0006 ! ! D5 D(9,2,3,8) -72.6405 -DE/DX = -0.0001 ! ! D6 D(9,2,3,11) 171.6148 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 168.8297 -DE/DX = 0.0006 ! ! D8 D(10,2,3,8) 47.4516 -DE/DX = -0.0001 ! ! D9 D(10,2,3,11) -68.2931 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.183 -DE/DX = -0.0003 ! ! D11 D(2,3,4,6) 179.4436 -DE/DX = -0.0003 ! ! D12 D(2,3,4,7) -60.4232 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -179.2168 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.9561 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.1771 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.5221 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 56.7385 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 176.8717 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00621546 RMS(Int)= 0.00731554 Iteration 2 RMS(Cart)= 0.00005330 RMS(Int)= 0.00731537 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00731537 Iteration 1 RMS(Cart)= 0.00387627 RMS(Int)= 0.00456250 Iteration 2 RMS(Cart)= 0.00241765 RMS(Int)= 0.00506948 Iteration 3 RMS(Cart)= 0.00150782 RMS(Int)= 0.00580459 Iteration 4 RMS(Cart)= 0.00094036 RMS(Int)= 0.00637207 Iteration 5 RMS(Cart)= 0.00058645 RMS(Int)= 0.00675733 Iteration 6 RMS(Cart)= 0.00036573 RMS(Int)= 0.00700765 Iteration 7 RMS(Cart)= 0.00022808 RMS(Int)= 0.00716723 Iteration 8 RMS(Cart)= 0.00014224 RMS(Int)= 0.00726801 Iteration 9 RMS(Cart)= 0.00008870 RMS(Int)= 0.00733133 Iteration 10 RMS(Cart)= 0.00005532 RMS(Int)= 0.00737099 Iteration 11 RMS(Cart)= 0.00003450 RMS(Int)= 0.00739579 Iteration 12 RMS(Cart)= 0.00002151 RMS(Int)= 0.00741129 Iteration 13 RMS(Cart)= 0.00001342 RMS(Int)= 0.00742096 Iteration 14 RMS(Cart)= 0.00000837 RMS(Int)= 0.00742700 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00743076 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743311 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00743458 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00743549 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255927 0.683880 1.801747 2 6 0 0.006207 0.005017 0.980822 3 6 0 1.402398 -0.597118 1.179841 4 6 0 2.526227 0.435097 1.040053 5 1 0 2.409013 1.252449 1.762864 6 1 0 3.510979 -0.016920 1.206187 7 1 0 2.527247 0.880019 0.037355 8 1 0 1.548764 -1.415861 0.462002 9 1 0 -0.033180 0.594760 0.056969 10 1 0 -0.767851 -0.768861 0.914399 11 1 0 1.468444 -1.052620 2.176863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097036 0.000000 3 C 2.185810 1.533467 0.000000 4 C 2.895247 2.557143 1.532318 0.000000 5 H 2.725195 2.818005 2.184968 1.097387 0.000000 6 H 3.877550 3.512079 2.187107 1.096201 1.770739 7 H 3.301153 2.830442 2.180021 1.096978 1.769199 8 H 3.075832 2.160451 1.098661 2.171548 3.090655 9 H 1.761195 1.096746 2.177682 2.746364 3.050727 10 H 1.777613 1.096569 2.193156 3.509452 3.859799 11 H 2.475803 2.165005 1.098134 2.150476 2.523769 6 7 8 9 10 6 H 0.000000 7 H 1.771552 0.000000 8 H 2.522129 2.531564 0.000000 9 H 3.775701 2.576343 2.590212 0.000000 10 H 4.354186 3.787569 2.447443 1.770421 0.000000 11 H 2.487335 3.071425 1.754749 3.076148 2.583670 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4387149 8.3488121 7.3982386 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2311464907 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001741 -0.002069 -0.001313 Rot= 0.999999 -0.001531 -0.000056 -0.000771 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143851609 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000170392 -0.000510692 0.000310893 2 6 0.000819986 0.001483137 -0.000438176 3 6 -0.000461722 -0.000206014 0.001854521 4 6 -0.000139624 -0.000203816 -0.001253407 5 1 -0.000299577 -0.000293486 0.000043532 6 1 -0.000060184 -0.000035686 -0.000032765 7 1 0.000311033 0.000317751 -0.000067059 8 1 0.001364634 0.001050151 -0.000429810 9 1 -0.000491904 -0.000700787 -0.001196585 10 1 0.000342701 0.000378105 0.001268608 11 1 -0.001214949 -0.001278664 -0.000059752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854521 RMS 0.000767968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298815 RMS 0.000524736 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01457 0.04130 0.04236 0.04889 Eigenvalues --- 0.05108 0.05457 0.07525 0.11075 0.12402 Eigenvalues --- 0.13015 0.14157 0.15690 0.15767 0.16508 Eigenvalues --- 0.22481 0.29018 0.30673 0.33229 0.33542 Eigenvalues --- 0.33640 0.33802 0.34114 0.34221 0.34652 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18114375D-04 EMin= 2.95532787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01637213 RMS(Int)= 0.00026137 Iteration 2 RMS(Cart)= 0.00025546 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005862 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07310 -0.00004 0.00000 0.00001 0.00001 2.07311 R2 2.89783 -0.00019 0.00000 -0.00147 -0.00147 2.89637 R3 2.07255 0.00065 0.00000 0.00031 0.00031 2.07286 R4 2.07222 -0.00059 0.00000 -0.00018 -0.00018 2.07204 R5 2.89566 -0.00016 0.00000 -0.00017 -0.00017 2.89549 R6 2.07617 -0.00032 0.00000 -0.00002 -0.00002 2.07615 R7 2.07517 0.00040 0.00000 0.00028 0.00028 2.07545 R8 2.07376 -0.00016 0.00000 -0.00012 -0.00012 2.07365 R9 2.07152 -0.00004 0.00000 -0.00003 -0.00003 2.07149 R10 2.07299 0.00019 0.00000 0.00012 0.00012 2.07311 A1 1.94274 -0.00010 0.00000 -0.00108 -0.00124 1.94150 A2 1.86399 0.00051 0.00000 0.02015 0.02003 1.88402 A3 1.88954 -0.00037 0.00000 -0.01863 -0.01880 1.87074 A4 1.93175 0.00047 0.00000 0.01072 0.01068 1.94243 A5 1.95352 -0.00046 0.00000 -0.01086 -0.01092 1.94260 A6 1.87875 -0.00002 0.00000 0.00063 0.00067 1.87942 A7 1.97296 -0.00042 0.00000 -0.00029 -0.00038 1.97258 A8 1.90617 0.00103 0.00000 0.00127 0.00116 1.90733 A9 1.91290 -0.00070 0.00000 -0.00179 -0.00189 1.91101 A10 1.92270 -0.00110 0.00000 -0.01993 -0.01991 1.90279 A11 1.89456 0.00130 0.00000 0.02073 0.02076 1.91531 A12 1.85052 -0.00010 0.00000 0.00018 0.00029 1.85081 A13 1.94261 -0.00068 0.00000 -0.00084 -0.00084 1.94177 A14 1.94685 -0.00008 0.00000 -0.00004 -0.00004 1.94681 A15 1.93615 0.00072 0.00000 0.00092 0.00092 1.93707 A16 1.87890 0.00026 0.00000 0.00022 0.00022 1.87912 A17 1.87556 -0.00001 0.00000 0.00002 0.00002 1.87558 A18 1.88067 -0.00021 0.00000 -0.00028 -0.00028 1.88039 D1 -1.19381 -0.00078 0.00000 0.00000 0.00001 -1.19380 D2 2.94228 0.00018 0.00000 0.02496 0.02498 2.96726 D3 0.92203 0.00010 0.00000 0.02503 0.02503 0.94706 D4 0.87633 0.00010 0.00000 0.03149 0.03153 0.90786 D5 -1.27076 0.00105 0.00000 0.05644 0.05650 -1.21426 D6 2.99217 0.00098 0.00000 0.05652 0.05655 3.04872 D7 2.97214 0.00009 0.00000 0.03235 0.03229 3.00443 D8 0.82505 0.00104 0.00000 0.05731 0.05726 0.88231 D9 -1.19521 0.00097 0.00000 0.05738 0.05732 -1.13789 D10 1.02311 -0.00008 0.00000 0.01246 0.01246 1.03557 D11 3.12203 -0.00026 0.00000 0.01214 0.01214 3.13417 D12 -1.06438 -0.00010 0.00000 0.01238 0.01238 -1.05200 D13 -3.12218 0.00015 0.00000 -0.00082 -0.00075 -3.12294 D14 -1.02326 -0.00003 0.00000 -0.00114 -0.00107 -1.02433 D15 1.07352 0.00013 0.00000 -0.00090 -0.00083 1.07269 D16 -1.10307 0.00017 0.00000 0.00024 0.00018 -1.10289 D17 0.99586 -0.00002 0.00000 -0.00008 -0.00014 0.99571 D18 3.09263 0.00015 0.00000 0.00016 0.00010 3.09273 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.056058 0.001800 NO RMS Displacement 0.016361 0.001200 NO Predicted change in Energy=-1.619972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253904 0.693473 1.794094 2 6 0 0.008439 0.010934 0.976281 3 6 0 1.401587 -0.593685 1.182964 4 6 0 2.528149 0.435435 1.043354 5 1 0 2.416231 1.248966 1.771204 6 1 0 3.512077 -0.020680 1.202936 7 1 0 2.526905 0.886081 0.043145 8 1 0 1.559622 -1.398923 0.452450 9 1 0 -0.046256 0.573241 0.036052 10 1 0 -0.762930 -0.767660 0.944064 11 1 0 1.452401 -1.067342 2.172556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097043 0.000000 3 C 2.184240 1.532691 0.000000 4 C 2.893098 2.556098 1.532228 0.000000 5 H 2.727401 2.821718 2.184237 1.097326 0.000000 6 H 3.878414 3.511104 2.186984 1.096185 1.770821 7 H 3.291780 2.824764 2.180650 1.097042 1.769215 8 H 3.076851 2.160617 1.098652 2.156868 3.079645 9 H 1.774341 1.096909 2.184805 2.767889 3.087264 10 H 1.765381 1.096474 2.184599 3.505495 3.854608 11 H 2.480964 2.163049 1.098283 2.165795 2.540735 6 7 8 9 10 6 H 0.000000 7 H 1.771411 0.000000 8 H 2.504968 2.514838 0.000000 9 H 3.791582 2.592118 2.577143 0.000000 10 H 4.347490 3.790715 2.456507 1.770910 0.000000 11 H 2.505579 3.082987 1.755052 3.082553 2.550822 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4515492 8.3465123 7.4014140 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2355921335 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.003989 0.004654 -0.002695 Rot= 1.000000 0.000279 0.000677 0.000456 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144012357 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000620069 0.001182418 -0.000789050 2 6 -0.000835849 -0.001366937 0.001397236 3 6 0.000276182 -0.000038465 -0.001691005 4 6 -0.000060990 0.000204595 0.001083634 5 1 -0.000002739 0.000001999 0.000004721 6 1 -0.000000523 -0.000000590 0.000000005 7 1 -0.000002644 0.000005612 0.000004443 8 1 0.000028659 0.000011617 0.000003299 9 1 -0.000026825 -0.000016589 0.000002210 10 1 -0.000006645 0.000024179 0.000003307 11 1 0.000011304 -0.000007839 -0.000018799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691005 RMS 0.000579576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124454 RMS 0.000270716 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 82 out of 101 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= -1.61D-04 DEPred=-1.62D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.3673D+00 4.0833D-01 Trust test= 9.92D-01 RLast= 1.36D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01475 0.04141 0.04220 0.04889 Eigenvalues --- 0.05106 0.05458 0.07524 0.11073 0.12391 Eigenvalues --- 0.13015 0.14160 0.15668 0.15794 0.16513 Eigenvalues --- 0.22454 0.29013 0.30700 0.33228 0.33540 Eigenvalues --- 0.33638 0.33802 0.34114 0.34221 0.34653 Eigenvalues --- 0.348821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.92298416D-08 EMin= 2.95499989D-03 Quartic linear search produced a step of 0.00962. Iteration 1 RMS(Cart)= 0.00031536 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 R2 2.89637 0.00007 -0.00001 0.00021 0.00019 2.89656 R3 2.07286 -0.00001 0.00000 -0.00005 -0.00004 2.07281 R4 2.07204 -0.00001 -0.00000 -0.00002 -0.00002 2.07202 R5 2.89549 -0.00001 -0.00000 0.00001 0.00000 2.89549 R6 2.07615 -0.00001 -0.00000 -0.00001 -0.00001 2.07614 R7 2.07545 -0.00001 0.00000 -0.00005 -0.00005 2.07541 R8 2.07365 0.00001 -0.00000 0.00002 0.00002 2.07366 R9 2.07149 -0.00000 -0.00000 0.00000 0.00000 2.07149 R10 2.07311 -0.00000 0.00000 -0.00002 -0.00001 2.07310 A1 1.94150 0.00001 -0.00001 0.00005 0.00004 1.94154 A2 1.88402 -0.00042 0.00019 -0.00006 0.00013 1.88415 A3 1.87074 0.00040 -0.00018 -0.00008 -0.00027 1.87047 A4 1.94243 -0.00019 0.00010 0.00011 0.00021 1.94264 A5 1.94260 0.00024 -0.00011 0.00012 0.00002 1.94261 A6 1.87942 -0.00003 0.00001 -0.00016 -0.00015 1.87927 A7 1.97258 -0.00001 -0.00000 -0.00005 -0.00006 1.97253 A8 1.90733 0.00001 0.00001 0.00008 0.00009 1.90741 A9 1.91101 0.00003 -0.00002 0.00019 0.00017 1.91118 A10 1.90279 0.00040 -0.00019 -0.00008 -0.00027 1.90252 A11 1.91531 -0.00041 0.00020 -0.00009 0.00011 1.91542 A12 1.85081 -0.00001 0.00000 -0.00004 -0.00003 1.85078 A13 1.94177 -0.00001 -0.00001 -0.00000 -0.00001 1.94175 A14 1.94681 0.00000 -0.00000 0.00001 0.00001 1.94683 A15 1.93707 0.00000 0.00001 -0.00001 -0.00001 1.93707 A16 1.87912 0.00000 0.00000 -0.00001 -0.00001 1.87912 A17 1.87558 -0.00000 0.00000 -0.00003 -0.00003 1.87555 A18 1.88039 0.00000 -0.00000 0.00004 0.00004 1.88043 D1 -1.19380 0.00112 0.00000 0.00000 -0.00000 -1.19380 D2 2.96726 0.00062 0.00024 0.00008 0.00032 2.96758 D3 0.94706 0.00061 0.00024 -0.00002 0.00022 0.94728 D4 0.90786 0.00046 0.00030 0.00004 0.00034 0.90820 D5 -1.21426 -0.00005 0.00054 0.00012 0.00066 -1.21360 D6 3.04872 -0.00006 0.00054 0.00001 0.00056 3.04928 D7 3.00443 0.00046 0.00031 -0.00001 0.00030 3.00473 D8 0.88231 -0.00005 0.00055 0.00007 0.00062 0.88293 D9 -1.13789 -0.00006 0.00055 -0.00003 0.00052 -1.13738 D10 1.03557 -0.00019 0.00012 0.00050 0.00062 1.03619 D11 3.13417 -0.00019 0.00012 0.00050 0.00062 3.13479 D12 -1.05200 -0.00018 0.00012 0.00055 0.00067 -1.05132 D13 -3.12294 0.00010 -0.00001 0.00051 0.00050 -3.12243 D14 -1.02433 0.00010 -0.00001 0.00051 0.00050 -1.02383 D15 1.07269 0.00010 -0.00001 0.00056 0.00055 1.07324 D16 -1.10289 0.00009 0.00000 0.00037 0.00037 -1.10252 D17 0.99571 0.00009 -0.00000 0.00037 0.00036 0.99608 D18 3.09273 0.00009 0.00000 0.00042 0.00042 3.09315 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.397107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0965 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2396 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.9464 -DE/DX = -0.0004 ! ! A3 A(1,2,10) 107.1852 -DE/DX = 0.0004 ! ! A4 A(3,2,9) 111.2928 -DE/DX = -0.0002 ! ! A5 A(3,2,10) 111.3027 -DE/DX = 0.0002 ! ! A6 A(9,2,10) 107.6829 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0207 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.2817 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4928 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.0218 -DE/DX = 0.0004 ! ! A11 A(4,3,11) 109.7395 -DE/DX = -0.0004 ! ! A12 A(8,3,11) 106.0436 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.255 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5441 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.9861 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6659 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4628 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7385 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -68.3997 -DE/DX = 0.0011 ! ! D2 D(1,2,3,8) 170.0113 -DE/DX = 0.0006 ! ! D3 D(1,2,3,11) 54.2624 -DE/DX = 0.0006 ! ! D4 D(9,2,3,4) 52.0167 -DE/DX = 0.0005 ! ! D5 D(9,2,3,8) -69.5722 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 174.6789 -DE/DX = -0.0001 ! ! D7 D(10,2,3,4) 172.1414 -DE/DX = 0.0005 ! ! D8 D(10,2,3,8) 50.5525 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -65.1964 -DE/DX = -0.0001 ! ! D10 D(2,3,4,5) 59.3337 -DE/DX = -0.0002 ! ! D11 D(2,3,4,6) 179.5749 -DE/DX = -0.0002 ! ! D12 D(2,3,4,7) -60.2749 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -178.931 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.6898 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.4604 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -63.191 -DE/DX = 0.0001 ! ! D17 D(11,3,4,6) 57.0503 -DE/DX = 0.0001 ! ! D18 D(11,3,4,7) 177.2004 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00619854 RMS(Int)= 0.00731637 Iteration 2 RMS(Cart)= 0.00005341 RMS(Int)= 0.00731620 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00731620 Iteration 1 RMS(Cart)= 0.00386617 RMS(Int)= 0.00456382 Iteration 2 RMS(Cart)= 0.00241172 RMS(Int)= 0.00507088 Iteration 3 RMS(Cart)= 0.00150436 RMS(Int)= 0.00580628 Iteration 4 RMS(Cart)= 0.00093836 RMS(Int)= 0.00637412 Iteration 5 RMS(Cart)= 0.00058530 RMS(Int)= 0.00675969 Iteration 6 RMS(Cart)= 0.00036508 RMS(Int)= 0.00701026 Iteration 7 RMS(Cart)= 0.00022771 RMS(Int)= 0.00717004 Iteration 8 RMS(Cart)= 0.00014203 RMS(Int)= 0.00727096 Iteration 9 RMS(Cart)= 0.00008859 RMS(Int)= 0.00733437 Iteration 10 RMS(Cart)= 0.00005526 RMS(Int)= 0.00737410 Iteration 11 RMS(Cart)= 0.00003447 RMS(Int)= 0.00739895 Iteration 12 RMS(Cart)= 0.00002150 RMS(Int)= 0.00741448 Iteration 13 RMS(Cart)= 0.00001341 RMS(Int)= 0.00742417 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.00743023 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00743400 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743636 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00743783 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00743874 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00743931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231061 0.718905 1.775808 2 6 0 0.006736 0.003518 0.978706 3 6 0 1.402765 -0.599293 1.171573 4 6 0 2.524832 0.436783 1.047997 5 1 0 2.405685 1.241903 1.784032 6 1 0 3.510302 -0.016178 1.207056 7 1 0 2.525716 0.898157 0.052692 8 1 0 1.550497 -1.410281 0.445272 9 1 0 -0.047225 0.557566 0.033569 10 1 0 -0.773899 -0.766192 0.958343 11 1 0 1.467974 -1.065047 2.164052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097131 0.000000 3 C 2.184521 1.532800 0.000000 4 C 2.864306 2.556037 1.532239 0.000000 5 H 2.688127 2.817287 2.184252 1.097343 0.000000 6 H 3.855078 3.511055 2.187005 1.096186 1.770833 7 H 3.255930 2.828983 2.180658 1.097040 1.769210 8 H 3.078588 2.160226 1.098654 2.173534 3.091554 9 H 1.759324 1.096889 2.176201 2.767513 3.090179 10 H 1.780010 1.096475 2.193442 3.512379 3.850190 11 H 2.493981 2.163814 1.098269 2.148959 2.519075 6 7 8 9 10 6 H 0.000000 7 H 1.771432 0.000000 8 H 2.522830 2.536544 0.000000 9 H 3.789756 2.595457 2.568002 0.000000 10 H 4.356461 3.804960 2.465949 1.770762 0.000000 11 H 2.487383 3.070966 1.755051 3.076956 2.563014 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4313783 8.3568380 7.4032784 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2463632340 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001826 -0.001792 -0.000974 Rot= 0.999999 -0.001534 -0.000087 -0.000750 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144006162 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000420991 -0.000943919 0.000656856 2 6 0.001092458 0.001987006 -0.001063524 3 6 -0.000541301 -0.000217563 0.002561094 4 6 -0.000091638 -0.000265282 -0.001682843 5 1 -0.000297724 -0.000299114 0.000037668 6 1 -0.000058419 -0.000035120 -0.000039020 7 1 0.000313064 0.000320010 -0.000063407 8 1 0.001365820 0.001051727 -0.000404868 9 1 -0.000524537 -0.000740864 -0.001159135 10 1 0.000365446 0.000426708 0.001233301 11 1 -0.001202177 -0.001283588 -0.000076121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561094 RMS 0.000924600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445599 RMS 0.000568946 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01473 0.04129 0.04239 0.04888 Eigenvalues --- 0.05110 0.05457 0.07525 0.11063 0.12403 Eigenvalues --- 0.13017 0.14156 0.15674 0.15761 0.16515 Eigenvalues --- 0.22471 0.29019 0.30685 0.33229 0.33541 Eigenvalues --- 0.33639 0.33801 0.34114 0.34222 0.34652 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12882526D-04 EMin= 2.95505064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01618009 RMS(Int)= 0.00025412 Iteration 2 RMS(Cart)= 0.00024949 RMS(Int)= 0.00005698 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005698 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07328 -0.00005 0.00000 -0.00002 -0.00002 2.07326 R2 2.89657 -0.00014 0.00000 -0.00107 -0.00107 2.89550 R3 2.07282 0.00065 0.00000 0.00031 0.00031 2.07313 R4 2.07204 -0.00058 0.00000 -0.00022 -0.00022 2.07182 R5 2.89551 -0.00015 0.00000 -0.00014 -0.00014 2.89537 R6 2.07616 -0.00033 0.00000 -0.00007 -0.00007 2.07609 R7 2.07543 0.00040 0.00000 0.00027 0.00027 2.07569 R8 2.07368 -0.00016 0.00000 -0.00013 -0.00013 2.07355 R9 2.07149 -0.00004 0.00000 -0.00003 -0.00003 2.07147 R10 2.07311 0.00019 0.00000 0.00013 0.00013 2.07324 A1 1.94166 -0.00008 0.00000 -0.00096 -0.00111 1.94055 A2 1.86084 0.00066 0.00000 0.01982 0.01970 1.88054 A3 1.89327 -0.00053 0.00000 -0.01840 -0.01856 1.87471 A4 1.93036 0.00056 0.00000 0.01070 0.01065 1.94102 A5 1.95485 -0.00054 0.00000 -0.01058 -0.01065 1.94421 A6 1.87922 -0.00003 0.00000 0.00048 0.00052 1.87973 A7 1.97239 -0.00038 0.00000 -0.00018 -0.00027 1.97213 A8 1.90666 0.00103 0.00000 0.00148 0.00138 1.90804 A9 1.91194 -0.00071 0.00000 -0.00171 -0.00180 1.91014 A10 1.92554 -0.00128 0.00000 -0.01984 -0.01982 1.90572 A11 1.89247 0.00145 0.00000 0.02041 0.02044 1.91291 A12 1.85082 -0.00010 0.00000 0.00003 0.00014 1.85096 A13 1.94175 -0.00068 0.00000 -0.00092 -0.00092 1.94084 A14 1.94682 -0.00008 0.00000 -0.00005 -0.00005 1.94677 A15 1.93707 0.00073 0.00000 0.00099 0.00099 1.93806 A16 1.87912 0.00026 0.00000 0.00025 0.00025 1.87937 A17 1.87555 -0.00001 0.00000 0.00003 0.00003 1.87558 A18 1.88042 -0.00022 0.00000 -0.00031 -0.00031 1.88012 D1 -1.13098 -0.00122 0.00000 0.00000 0.00001 -1.13097 D2 3.00149 -0.00007 0.00000 0.02463 0.02465 3.02614 D3 0.98113 -0.00013 0.00000 0.02471 0.02471 1.00584 D4 0.93365 -0.00008 0.00000 0.03100 0.03104 0.96469 D5 -1.21707 0.00107 0.00000 0.05563 0.05568 -1.16139 D6 3.04576 0.00101 0.00000 0.05571 0.05575 3.10150 D7 3.02999 -0.00010 0.00000 0.03186 0.03180 3.06180 D8 0.87927 0.00106 0.00000 0.05649 0.05644 0.93572 D9 -1.14108 0.00099 0.00000 0.05657 0.05651 -1.08458 D10 1.02577 -0.00000 0.00000 0.01286 0.01286 1.03862 D11 3.12437 -0.00018 0.00000 0.01252 0.01252 3.13688 D12 -1.06175 -0.00002 0.00000 0.01277 0.01277 -1.04899 D13 -3.11719 0.00012 0.00000 -0.00006 0.00001 -3.11718 D14 -1.01859 -0.00006 0.00000 -0.00040 -0.00033 -1.01892 D15 1.07848 0.00010 0.00000 -0.00015 -0.00008 1.07839 D16 -1.09734 0.00013 0.00000 0.00077 0.00071 -1.09664 D17 1.00125 -0.00006 0.00000 0.00043 0.00037 1.00162 D18 3.09832 0.00011 0.00000 0.00068 0.00062 3.09894 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.054629 0.001800 NO RMS Displacement 0.016168 0.001200 NO Predicted change in Energy=-1.592622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229363 0.728209 1.767549 2 6 0 0.008764 0.009173 0.973850 3 6 0 1.402022 -0.595999 1.174684 4 6 0 2.526770 0.437073 1.051256 5 1 0 2.412886 1.238165 1.792398 6 1 0 3.511458 -0.019856 1.203574 7 1 0 2.525336 0.904283 0.058602 8 1 0 1.561747 -1.393687 0.436344 9 1 0 -0.060734 0.535594 0.013865 10 1 0 -0.768714 -0.763712 0.987252 11 1 0 1.452150 -1.079404 2.159728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097122 0.000000 3 C 2.183216 1.532232 0.000000 4 C 2.862535 2.555278 1.532165 0.000000 5 H 2.691124 2.821390 2.183477 1.097274 0.000000 6 H 3.856347 3.510340 2.186892 1.096173 1.770930 7 H 3.246516 2.823479 2.181358 1.097110 1.769229 8 H 3.079387 2.160714 1.098619 2.158951 3.080578 9 H 1.772271 1.097051 2.183497 2.789456 3.126592 10 H 1.767934 1.096359 2.185258 3.508019 3.844261 11 H 2.499752 2.162099 1.098410 2.164075 2.535561 6 7 8 9 10 6 H 0.000000 7 H 1.771279 0.000000 8 H 2.505480 2.520290 0.000000 9 H 3.805849 2.612602 2.555985 0.000000 10 H 4.349712 3.807278 2.476169 1.771134 0.000000 11 H 2.505519 3.082446 1.755231 3.082494 2.531126 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4422692 8.3529355 7.4054374 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2469305945 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004035 0.004382 -0.002943 Rot= 1.000000 0.000287 0.000700 0.000441 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144164566 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000352484 0.000663360 -0.000497519 2 6 -0.000492919 -0.000750443 0.000842786 3 6 0.000172661 -0.000033665 -0.000971969 4 6 -0.000034447 0.000101816 0.000625874 5 1 -0.000002320 0.000002418 0.000004518 6 1 -0.000000615 -0.000000586 0.000000197 7 1 -0.000003104 0.000004967 0.000004661 8 1 0.000029584 0.000014669 0.000002336 9 1 -0.000027334 -0.000018501 0.000002400 10 1 -0.000006315 0.000025763 0.000007206 11 1 0.000012324 -0.000009798 -0.000020491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971969 RMS 0.000335337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652536 RMS 0.000157676 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 83 out of 101 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= -1.58D-04 DEPred=-1.59D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.3673D+00 4.0301D-01 Trust test= 9.95D-01 RLast= 1.34D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01486 0.04139 0.04223 0.04888 Eigenvalues --- 0.05108 0.05458 0.07524 0.11063 0.12393 Eigenvalues --- 0.13016 0.14160 0.15654 0.15788 0.16521 Eigenvalues --- 0.22445 0.29014 0.30712 0.33227 0.33540 Eigenvalues --- 0.33637 0.33803 0.34114 0.34222 0.34653 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.29366079D-08 EMin= 2.95487188D-03 Quartic linear search produced a step of 0.01192. Iteration 1 RMS(Cart)= 0.00032879 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 -0.00000 -0.00000 0.00000 0.00000 2.07326 R2 2.89550 0.00008 -0.00001 0.00023 0.00022 2.89572 R3 2.07313 -0.00001 0.00000 -0.00005 -0.00005 2.07307 R4 2.07182 -0.00001 -0.00000 -0.00002 -0.00002 2.07180 R5 2.89537 -0.00001 -0.00000 0.00000 0.00000 2.89537 R6 2.07609 -0.00001 -0.00000 -0.00001 -0.00001 2.07608 R7 2.07569 -0.00001 0.00000 -0.00006 -0.00005 2.07564 R8 2.07355 0.00001 -0.00000 0.00002 0.00002 2.07357 R9 2.07147 -0.00000 -0.00000 0.00000 0.00000 2.07147 R10 2.07324 -0.00000 0.00000 -0.00002 -0.00002 2.07322 A1 1.94055 0.00000 -0.00001 0.00002 0.00001 1.94056 A2 1.88054 -0.00025 0.00023 -0.00004 0.00019 1.88073 A3 1.87471 0.00022 -0.00022 -0.00009 -0.00032 1.87439 A4 1.94102 -0.00010 0.00013 0.00011 0.00024 1.94126 A5 1.94421 0.00015 -0.00013 0.00012 -0.00000 1.94420 A6 1.87973 -0.00003 0.00001 -0.00014 -0.00013 1.87960 A7 1.97213 -0.00001 -0.00000 -0.00005 -0.00006 1.97207 A8 1.90804 0.00001 0.00002 0.00006 0.00007 1.90811 A9 1.91014 0.00002 -0.00002 0.00021 0.00019 1.91033 A10 1.90572 0.00022 -0.00024 -0.00008 -0.00031 1.90541 A11 1.91291 -0.00024 0.00024 -0.00011 0.00013 1.91304 A12 1.85096 -0.00001 0.00000 -0.00003 -0.00003 1.85094 A13 1.94084 -0.00001 -0.00001 0.00001 0.00000 1.94084 A14 1.94677 0.00000 -0.00000 0.00002 0.00002 1.94679 A15 1.93806 0.00000 0.00001 -0.00003 -0.00002 1.93804 A16 1.87937 0.00000 0.00000 -0.00001 -0.00001 1.87936 A17 1.87558 -0.00000 0.00000 -0.00003 -0.00003 1.87555 A18 1.88012 0.00000 -0.00000 0.00004 0.00004 1.88016 D1 -1.13097 0.00065 0.00000 0.00000 -0.00000 -1.13097 D2 3.02614 0.00036 0.00029 0.00009 0.00038 3.02652 D3 1.00584 0.00035 0.00029 -0.00002 0.00027 1.00611 D4 0.96469 0.00027 0.00037 0.00003 0.00040 0.96510 D5 -1.16139 -0.00002 0.00066 0.00013 0.00079 -1.16060 D6 3.10150 -0.00003 0.00066 0.00001 0.00068 3.10218 D7 3.06180 0.00027 0.00038 0.00002 0.00040 3.06219 D8 0.93572 -0.00002 0.00067 0.00011 0.00078 0.93650 D9 -1.08458 -0.00003 0.00067 -0.00000 0.00067 -1.08391 D10 1.03862 -0.00011 0.00015 0.00046 0.00061 1.03924 D11 3.13688 -0.00011 0.00015 0.00046 0.00061 3.13750 D12 -1.04899 -0.00010 0.00015 0.00051 0.00066 -1.04832 D13 -3.11718 0.00006 0.00000 0.00045 0.00045 -3.11674 D14 -1.01892 0.00006 -0.00000 0.00045 0.00045 -1.01848 D15 1.07839 0.00007 -0.00000 0.00050 0.00050 1.07889 D16 -1.09664 0.00005 0.00001 0.00030 0.00031 -1.09633 D17 1.00162 0.00005 0.00000 0.00031 0.00031 1.00193 D18 3.09894 0.00005 0.00001 0.00036 0.00036 3.09930 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-4.622997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5322 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0971 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1855 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.747 -DE/DX = -0.0002 ! ! A3 A(1,2,10) 107.4129 -DE/DX = 0.0002 ! ! A4 A(3,2,9) 111.2122 -DE/DX = -0.0001 ! ! A5 A(3,2,10) 111.3949 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.7008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9946 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3225 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4427 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.1898 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 109.6017 -DE/DX = -0.0002 ! ! A12 A(8,3,11) 106.0525 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2019 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5418 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0428 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6801 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4629 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7228 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -64.7998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,8) 173.385 -DE/DX = 0.0004 ! ! D3 D(1,2,3,11) 57.6305 -DE/DX = 0.0004 ! ! D4 D(9,2,3,4) 55.2727 -DE/DX = 0.0003 ! ! D5 D(9,2,3,8) -66.5425 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) 177.703 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 175.428 -DE/DX = 0.0003 ! ! D8 D(10,2,3,8) 53.6128 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -62.1417 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.5088 -DE/DX = -0.0001 ! ! D11 D(2,3,4,6) 179.7303 -DE/DX = -0.0001 ! ! D12 D(2,3,4,7) -60.1025 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -178.6014 -DE/DX = 0.0001 ! ! D14 D(8,3,4,6) -58.3799 -DE/DX = 0.0001 ! ! D15 D(8,3,4,7) 61.7874 -DE/DX = 0.0001 ! ! D16 D(11,3,4,5) -62.8327 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.3888 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.5561 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00618128 RMS(Int)= 0.00731705 Iteration 2 RMS(Cart)= 0.00005355 RMS(Int)= 0.00731687 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00731687 Iteration 1 RMS(Cart)= 0.00385570 RMS(Int)= 0.00456483 Iteration 2 RMS(Cart)= 0.00240544 RMS(Int)= 0.00507195 Iteration 3 RMS(Cart)= 0.00150062 RMS(Int)= 0.00580757 Iteration 4 RMS(Cart)= 0.00093614 RMS(Int)= 0.00637567 Iteration 5 RMS(Cart)= 0.00058399 RMS(Int)= 0.00676148 Iteration 6 RMS(Cart)= 0.00036430 RMS(Int)= 0.00701224 Iteration 7 RMS(Cart)= 0.00022726 RMS(Int)= 0.00717216 Iteration 8 RMS(Cart)= 0.00014177 RMS(Int)= 0.00727319 Iteration 9 RMS(Cart)= 0.00008844 RMS(Int)= 0.00733668 Iteration 10 RMS(Cart)= 0.00005517 RMS(Int)= 0.00737646 Iteration 11 RMS(Cart)= 0.00003442 RMS(Int)= 0.00740135 Iteration 12 RMS(Cart)= 0.00002147 RMS(Int)= 0.00741690 Iteration 13 RMS(Cart)= 0.00001339 RMS(Int)= 0.00742661 Iteration 14 RMS(Cart)= 0.00000835 RMS(Int)= 0.00743267 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.00743645 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00743881 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.00744028 Iteration 18 RMS(Cart)= 0.00000127 RMS(Int)= 0.00744120 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.206980 0.752744 1.747708 2 6 0 0.007092 0.002055 0.976666 3 6 0 1.403219 -0.601341 1.163351 4 6 0 2.523529 0.438338 1.055941 5 1 0 2.402676 1.230802 1.805237 6 1 0 3.509748 -0.015531 1.207514 7 1 0 2.524018 0.916308 0.068425 8 1 0 1.552394 -1.404705 0.428967 9 1 0 -0.062227 0.519930 0.012058 10 1 0 -0.779023 -0.761743 1.001946 11 1 0 1.467875 -1.077018 2.151287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097208 0.000000 3 C 2.183520 1.532354 0.000000 4 C 2.834268 2.555207 1.532176 0.000000 5 H 2.653705 2.816943 2.183501 1.097292 0.000000 6 H 3.833552 3.510299 2.186913 1.096175 1.770940 7 H 3.210155 2.827663 2.181355 1.097107 1.769222 8 H 3.080432 2.160303 1.098621 2.175547 3.092409 9 H 1.757168 1.097027 2.174915 2.789710 3.129948 10 H 1.782432 1.096359 2.194074 3.514251 3.839104 11 H 2.513174 2.162873 1.098393 2.147206 2.513889 6 7 8 9 10 6 H 0.000000 7 H 1.771302 0.000000 8 H 2.523326 2.541878 0.000000 9 H 3.804581 2.617051 2.546573 0.000000 10 H 4.358055 3.820654 2.485400 1.770978 0.000000 11 H 2.487310 3.070359 1.755251 3.076972 2.543409 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4244910 8.3633231 7.4068893 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2578319375 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001900 -0.001490 -0.000643 Rot= 0.999999 -0.001538 -0.000117 -0.000727 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144079759 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000679411 -0.001374743 0.001076639 2 6 0.001373444 0.002495757 -0.001793762 3 6 -0.000625400 -0.000236716 0.003330541 4 6 -0.000036055 -0.000319412 -0.002144096 5 1 -0.000296581 -0.000305156 0.000031313 6 1 -0.000055786 -0.000033943 -0.000044679 7 1 0.000314931 0.000321405 -0.000059041 8 1 0.001367671 0.001053261 -0.000380845 9 1 -0.000558341 -0.000782166 -0.001120521 10 1 0.000386897 0.000472115 0.001197872 11 1 -0.001191369 -0.001290402 -0.000093421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330541 RMS 0.001123881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691278 RMS 0.000633511 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01485 0.04128 0.04242 0.04887 Eigenvalues --- 0.05113 0.05457 0.07525 0.11054 0.12404 Eigenvalues --- 0.13018 0.14156 0.15661 0.15754 0.16523 Eigenvalues --- 0.22461 0.29020 0.30697 0.33228 0.33540 Eigenvalues --- 0.33638 0.33802 0.34114 0.34223 0.34652 Eigenvalues --- 0.348771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.09649964D-04 EMin= 2.95491826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605758 RMS(Int)= 0.00024945 Iteration 2 RMS(Cart)= 0.00024588 RMS(Int)= 0.00005592 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005592 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00005 0.00000 -0.00005 -0.00005 2.07337 R2 2.89573 -0.00008 0.00000 -0.00066 -0.00066 2.89507 R3 2.07308 0.00065 0.00000 0.00029 0.00029 2.07337 R4 2.07182 -0.00058 0.00000 -0.00025 -0.00025 2.07157 R5 2.89539 -0.00013 0.00000 -0.00010 -0.00010 2.89529 R6 2.07609 -0.00033 0.00000 -0.00011 -0.00011 2.07598 R7 2.07566 0.00040 0.00000 0.00025 0.00025 2.07591 R8 2.07358 -0.00017 0.00000 -0.00015 -0.00015 2.07343 R9 2.07147 -0.00004 0.00000 -0.00002 -0.00002 2.07145 R10 2.07323 0.00019 0.00000 0.00014 0.00014 2.07337 A1 1.94073 -0.00005 0.00000 -0.00081 -0.00095 1.93978 A2 1.85730 0.00083 0.00000 0.01959 0.01947 1.87676 A3 1.89710 -0.00071 0.00000 -0.01827 -0.01843 1.87868 A4 1.92899 0.00065 0.00000 0.01074 0.01069 1.93968 A5 1.95643 -0.00062 0.00000 -0.01037 -0.01043 1.94599 A6 1.87952 -0.00004 0.00000 0.00031 0.00035 1.87987 A7 1.97191 -0.00035 0.00000 -0.00004 -0.00012 1.97179 A8 1.90733 0.00103 0.00000 0.00167 0.00157 1.90890 A9 1.91106 -0.00071 0.00000 -0.00160 -0.00169 1.90937 A10 1.92842 -0.00146 0.00000 -0.01982 -0.01980 1.90863 A11 1.89007 0.00160 0.00000 0.02015 0.02017 1.91024 A12 1.85102 -0.00010 0.00000 -0.00012 -0.00001 1.85100 A13 1.94084 -0.00068 0.00000 -0.00098 -0.00098 1.93986 A14 1.94679 -0.00008 0.00000 -0.00006 -0.00006 1.94673 A15 1.93805 0.00073 0.00000 0.00104 0.00104 1.93909 A16 1.87936 0.00026 0.00000 0.00028 0.00028 1.87965 A17 1.87555 -0.00001 0.00000 0.00004 0.00004 1.87559 A18 1.88015 -0.00022 0.00000 -0.00033 -0.00033 1.87983 D1 -1.06815 -0.00169 0.00000 0.00000 0.00001 -1.06814 D2 3.06044 -0.00033 0.00000 0.02440 0.02442 3.08486 D3 1.03996 -0.00038 0.00000 0.02451 0.02450 1.06446 D4 0.99059 -0.00027 0.00000 0.03070 0.03074 1.02133 D5 -1.16401 0.00109 0.00000 0.05510 0.05516 -1.10886 D6 3.09869 0.00104 0.00000 0.05521 0.05524 -3.12925 D7 3.08743 -0.00029 0.00000 0.03154 0.03149 3.11892 D8 0.93283 0.00107 0.00000 0.05594 0.05590 0.98873 D9 -1.08765 0.00102 0.00000 0.05604 0.05598 -1.03167 D10 1.02882 0.00008 0.00000 0.01315 0.01315 1.04197 D11 3.12708 -0.00010 0.00000 0.01280 0.01280 3.13988 D12 -1.05875 0.00006 0.00000 0.01306 0.01306 -1.04569 D13 -3.11146 0.00009 0.00000 0.00052 0.00058 -3.11088 D14 -1.01320 -0.00010 0.00000 0.00018 0.00024 -1.01296 D15 1.08416 0.00007 0.00000 0.00043 0.00049 1.08465 D16 -1.09118 0.00008 0.00000 0.00110 0.00104 -1.09014 D17 1.00708 -0.00010 0.00000 0.00076 0.00070 1.00777 D18 3.10444 0.00006 0.00000 0.00101 0.00095 3.10539 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.053390 0.001800 NO RMS Displacement 0.016045 0.001200 NO Predicted change in Energy=-1.575730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205641 0.761767 1.738863 2 6 0 0.008905 0.007487 0.971506 3 6 0 1.402546 -0.598161 1.166443 4 6 0 2.525513 0.438583 1.059180 5 1 0 2.409861 1.226851 1.813591 6 1 0 3.510975 -0.019123 1.203903 7 1 0 2.523682 0.922439 0.074456 8 1 0 1.564046 -1.388352 0.420552 9 1 0 -0.076253 0.497480 -0.006483 10 1 0 -0.773576 -0.758012 1.030199 11 1 0 1.452263 -1.091119 2.146888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097181 0.000000 3 C 2.182506 1.532006 0.000000 4 C 2.832952 2.554769 1.532122 0.000000 5 H 2.657581 2.821444 2.182694 1.097214 0.000000 6 H 3.835259 3.509873 2.186816 1.096165 1.771051 7 H 3.200824 2.822399 2.182111 1.097179 1.769241 8 H 3.081031 2.161106 1.098562 2.161009 3.081437 9 H 1.769978 1.097182 2.182437 2.812168 3.166293 10 H 1.770448 1.096226 2.186234 3.509511 3.832448 11 H 2.519587 2.161421 1.098523 2.162166 2.530033 6 7 8 9 10 6 H 0.000000 7 H 1.771140 0.000000 8 H 2.505786 2.525954 0.000000 9 H 3.821010 2.635679 2.535607 0.000000 10 H 4.351265 3.822208 2.496692 1.771223 0.000000 11 H 2.505333 3.081774 1.755301 3.081723 2.512432 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4340481 8.3576050 7.4078514 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2541246491 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004089 0.004157 -0.003182 Rot= 1.000000 0.000294 0.000723 0.000429 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144236903 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000083671 0.000158279 -0.000135566 2 6 -0.000146015 -0.000149292 0.000192072 3 6 0.000063945 -0.000036546 -0.000204936 4 6 -0.000004893 0.000008783 0.000145942 5 1 -0.000002072 0.000003098 0.000004585 6 1 -0.000000764 -0.000000403 0.000000699 7 1 -0.000003664 0.000004210 0.000004834 8 1 0.000030332 0.000017640 0.000000798 9 1 -0.000027448 -0.000020944 0.000001712 10 1 -0.000005482 0.000027417 0.000012125 11 1 0.000012389 -0.000012242 -0.000022264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204936 RMS 0.000078625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161161 RMS 0.000042095 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 84 out of 101 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-04 DEPred=-1.58D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9965D-01 Trust test= 9.97D-01 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01492 0.04138 0.04226 0.04887 Eigenvalues --- 0.05110 0.05457 0.07525 0.11055 0.12395 Eigenvalues --- 0.13018 0.14159 0.15644 0.15782 0.16531 Eigenvalues --- 0.22437 0.29014 0.30722 0.33227 0.33539 Eigenvalues --- 0.33637 0.33804 0.34114 0.34222 0.34653 Eigenvalues --- 0.348801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.58196620D-08 EMin= 2.95494150D-03 Quartic linear search produced a step of 0.01478. Iteration 1 RMS(Cart)= 0.00034910 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 -0.00000 -0.00000 0.00000 0.00000 2.07337 R2 2.89507 0.00008 -0.00001 0.00025 0.00024 2.89531 R3 2.07337 -0.00001 0.00000 -0.00006 -0.00006 2.07332 R4 2.07157 -0.00001 -0.00000 -0.00002 -0.00002 2.07154 R5 2.89529 -0.00001 -0.00000 0.00000 -0.00000 2.89529 R6 2.07598 -0.00001 -0.00000 -0.00001 -0.00001 2.07597 R7 2.07591 -0.00001 0.00000 -0.00006 -0.00006 2.07585 R8 2.07343 0.00001 -0.00000 0.00002 0.00002 2.07346 R9 2.07145 -0.00000 -0.00000 0.00000 0.00000 2.07145 R10 2.07337 -0.00000 0.00000 -0.00002 -0.00002 2.07335 A1 1.93978 -0.00000 -0.00001 -0.00002 -0.00003 1.93975 A2 1.87676 -0.00007 0.00029 -0.00002 0.00026 1.87703 A3 1.87868 0.00004 -0.00027 -0.00010 -0.00038 1.87830 A4 1.93968 -0.00001 0.00016 0.00011 0.00027 1.93995 A5 1.94599 0.00005 -0.00015 0.00012 -0.00003 1.94596 A6 1.87987 -0.00002 0.00001 -0.00011 -0.00010 1.87977 A7 1.97179 -0.00001 -0.00000 -0.00006 -0.00006 1.97173 A8 1.90890 0.00002 0.00002 0.00003 0.00005 1.90895 A9 1.90937 0.00002 -0.00003 0.00024 0.00021 1.90958 A10 1.90863 0.00004 -0.00029 -0.00007 -0.00036 1.90827 A11 1.91024 -0.00006 0.00030 -0.00012 0.00018 1.91042 A12 1.85100 -0.00001 -0.00000 -0.00002 -0.00002 1.85098 A13 1.93986 -0.00001 -0.00001 0.00003 0.00001 1.93988 A14 1.94673 0.00000 -0.00000 0.00002 0.00002 1.94675 A15 1.93909 0.00000 0.00002 -0.00005 -0.00003 1.93906 A16 1.87965 0.00000 0.00000 -0.00002 -0.00001 1.87963 A17 1.87559 -0.00000 0.00000 -0.00003 -0.00003 1.87555 A18 1.87983 0.00000 -0.00000 0.00005 0.00005 1.87987 D1 -1.06814 0.00016 0.00000 0.00000 -0.00000 -1.06814 D2 3.08486 0.00010 0.00036 0.00010 0.00046 3.08532 D3 1.06446 0.00009 0.00036 -0.00002 0.00034 1.06480 D4 1.02133 0.00007 0.00045 0.00003 0.00049 1.02182 D5 -1.10886 0.00001 0.00082 0.00013 0.00095 -1.10790 D6 -3.12925 -0.00000 0.00082 0.00001 0.00083 -3.12842 D7 3.11892 0.00007 0.00047 0.00006 0.00052 3.11944 D8 0.98873 0.00001 0.00083 0.00016 0.00098 0.98971 D9 -1.03167 -0.00000 0.00083 0.00003 0.00086 -1.03081 D10 1.04197 -0.00002 0.00019 0.00040 0.00060 1.04256 D11 3.13988 -0.00003 0.00019 0.00041 0.00060 3.14048 D12 -1.04569 -0.00002 0.00019 0.00046 0.00065 -1.04504 D13 -3.11088 0.00002 0.00001 0.00036 0.00037 -3.11051 D14 -1.01296 0.00002 0.00000 0.00037 0.00037 -1.01259 D15 1.08465 0.00002 0.00001 0.00042 0.00042 1.08507 D16 -1.09014 0.00001 0.00002 0.00022 0.00024 -1.08990 D17 1.00777 0.00000 0.00001 0.00023 0.00024 1.00802 D18 3.10539 0.00001 0.00001 0.00028 0.00029 3.10568 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-6.093731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0972 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0962 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1412 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.5305 -DE/DX = -0.0001 ! ! A3 A(1,2,10) 107.6403 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.1356 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.4972 -DE/DX = 0.0001 ! ! A6 A(9,2,10) 107.7089 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9753 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.3719 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3987 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.3563 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.4489 -DE/DX = -0.0001 ! ! A12 A(8,3,11) 106.0547 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1461 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5393 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1016 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.6958 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4633 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7061 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -61.1999 -DE/DX = 0.0002 ! ! D2 D(1,2,3,8) 176.7493 -DE/DX = 0.0001 ! ! D3 D(1,2,3,11) 60.9891 -DE/DX = 0.0001 ! ! D4 D(9,2,3,4) 58.5181 -DE/DX = 0.0001 ! ! D5 D(9,2,3,8) -63.5327 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -179.2929 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 178.7007 -DE/DX = 0.0001 ! ! D8 D(10,2,3,8) 56.6499 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -59.1103 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.7002 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) 179.9019 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.9136 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -178.2402 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -58.0385 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.146 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.4606 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.741 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.9255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00616365 RMS(Int)= 0.00731754 Iteration 2 RMS(Cart)= 0.00005371 RMS(Int)= 0.00731737 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00731737 Iteration 1 RMS(Cart)= 0.00384482 RMS(Int)= 0.00456550 Iteration 2 RMS(Cart)= 0.00239880 RMS(Int)= 0.00507266 Iteration 3 RMS(Cart)= 0.00149658 RMS(Int)= 0.00580843 Iteration 4 RMS(Cart)= 0.00093368 RMS(Int)= 0.00637670 Iteration 5 RMS(Cart)= 0.00058250 RMS(Int)= 0.00676266 Iteration 6 RMS(Cart)= 0.00036340 RMS(Int)= 0.00701355 Iteration 7 RMS(Cart)= 0.00022672 RMS(Int)= 0.00717357 Iteration 8 RMS(Cart)= 0.00014144 RMS(Int)= 0.00727466 Iteration 9 RMS(Cart)= 0.00008824 RMS(Int)= 0.00733819 Iteration 10 RMS(Cart)= 0.00005505 RMS(Int)= 0.00737801 Iteration 11 RMS(Cart)= 0.00003434 RMS(Int)= 0.00740292 Iteration 12 RMS(Cart)= 0.00002143 RMS(Int)= 0.00741848 Iteration 13 RMS(Cart)= 0.00001337 RMS(Int)= 0.00742820 Iteration 14 RMS(Cart)= 0.00000834 RMS(Int)= 0.00743427 Iteration 15 RMS(Cart)= 0.00000520 RMS(Int)= 0.00743806 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00744042 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00744190 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744282 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183798 0.785356 1.717514 2 6 0 0.007274 0.000684 0.974699 3 6 0 1.403760 -0.603228 1.155167 4 6 0 2.522360 0.439764 1.063908 5 1 0 2.399995 1.219195 1.826427 6 1 0 3.509337 -0.014972 1.207681 7 1 0 2.522263 0.934394 0.084554 8 1 0 1.554467 -1.399013 0.412970 9 1 0 -0.078242 0.481836 -0.007609 10 1 0 -0.783207 -0.755535 1.045291 11 1 0 1.468113 -1.088641 2.138499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097266 0.000000 3 C 2.182829 1.532140 0.000000 4 C 2.805339 2.554683 1.532131 0.000000 5 H 2.622225 2.816970 2.182727 1.097233 0.000000 6 H 3.813096 3.509839 2.186837 1.096166 1.771060 7 H 3.164101 2.826542 2.182096 1.097175 1.769232 8 H 3.081375 2.160671 1.098563 2.177530 3.093184 9 H 1.754798 1.097155 2.173877 2.813014 3.170022 10 H 1.784802 1.096226 2.195016 3.515090 3.826552 11 H 2.533358 2.162200 1.098503 2.145275 2.508365 6 7 8 9 10 6 H 0.000000 7 H 1.771165 0.000000 8 H 2.523618 2.547405 0.000000 9 H 3.820271 2.641198 2.525909 0.000000 10 H 4.358983 3.834711 2.505716 1.771062 0.000000 11 H 2.487123 3.069624 1.755346 3.076262 2.524778 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4185097 8.3680037 7.4089451 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2651686991 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001960 -0.001172 -0.000325 Rot= 0.999999 -0.001542 -0.000145 -0.000702 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144070622 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000933336 -0.001781903 0.001559624 2 6 0.001647774 0.002981485 -0.002610428 3 6 -0.000710354 -0.000263134 0.004138285 4 6 0.000024939 -0.000362310 -0.002621488 5 1 -0.000295464 -0.000310989 0.000024626 6 1 -0.000052468 -0.000032154 -0.000049576 7 1 0.000316106 0.000321729 -0.000054426 8 1 0.001370090 0.001054927 -0.000357664 9 1 -0.000592014 -0.000824524 -0.001080514 10 1 0.000407373 0.000515410 0.001163137 11 1 -0.001182645 -0.001298536 -0.000111577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138285 RMS 0.001350596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180367 RMS 0.000713760 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.01491 0.04126 0.04245 0.04886 Eigenvalues --- 0.05115 0.05456 0.07525 0.11046 0.12405 Eigenvalues --- 0.13019 0.14155 0.15650 0.15748 0.16532 Eigenvalues --- 0.22451 0.29020 0.30707 0.33228 0.33540 Eigenvalues --- 0.33638 0.33803 0.34114 0.34223 0.34652 Eigenvalues --- 0.348761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.08399276D-04 EMin= 2.95498621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01600545 RMS(Int)= 0.00024729 Iteration 2 RMS(Cart)= 0.00024465 RMS(Int)= 0.00005543 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005543 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07353 -0.00006 0.00000 -0.00009 -0.00009 2.07345 R2 2.89532 -0.00002 0.00000 -0.00023 -0.00023 2.89509 R3 2.07332 0.00065 0.00000 0.00027 0.00027 2.07359 R4 2.07157 -0.00057 0.00000 -0.00028 -0.00028 2.07129 R5 2.89531 -0.00010 0.00000 -0.00006 -0.00006 2.89525 R6 2.07598 -0.00033 0.00000 -0.00015 -0.00015 2.07583 R7 2.07587 0.00040 0.00000 0.00022 0.00022 2.07609 R8 2.07347 -0.00017 0.00000 -0.00016 -0.00016 2.07331 R9 2.07145 -0.00004 0.00000 -0.00001 -0.00001 2.07144 R10 2.07336 0.00019 0.00000 0.00013 0.00013 2.07350 A1 1.93998 -0.00002 0.00000 -0.00064 -0.00079 1.93919 A2 1.85347 0.00101 0.00000 0.01947 0.01934 1.87281 A3 1.90091 -0.00089 0.00000 -0.01825 -0.01841 1.88251 A4 1.92768 0.00074 0.00000 0.01083 0.01079 1.93847 A5 1.95817 -0.00072 0.00000 -0.01021 -0.01027 1.94789 A6 1.87966 -0.00005 0.00000 0.00015 0.00019 1.87985 A7 1.97155 -0.00031 0.00000 0.00012 0.00003 1.97158 A8 1.90815 0.00103 0.00000 0.00183 0.00173 1.90988 A9 1.91029 -0.00072 0.00000 -0.00147 -0.00157 1.90872 A10 1.93128 -0.00165 0.00000 -0.01988 -0.01985 1.91143 A11 1.88742 0.00177 0.00000 0.01996 0.01999 1.90741 A12 1.85109 -0.00011 0.00000 -0.00028 -0.00017 1.85092 A13 1.93988 -0.00068 0.00000 -0.00102 -0.00102 1.93886 A14 1.94674 -0.00007 0.00000 -0.00006 -0.00006 1.94669 A15 1.93906 0.00073 0.00000 0.00106 0.00106 1.94012 A16 1.87963 0.00026 0.00000 0.00030 0.00030 1.87994 A17 1.87556 -0.00001 0.00000 0.00005 0.00005 1.87560 A18 1.87987 -0.00023 0.00000 -0.00034 -0.00034 1.87953 D1 -1.00531 -0.00218 0.00000 0.00000 0.00001 -1.00531 D2 3.11923 -0.00059 0.00000 0.02428 0.02430 -3.13965 D3 1.09863 -0.00064 0.00000 0.02441 0.02441 1.12305 D4 1.04737 -0.00047 0.00000 0.03058 0.03063 1.07799 D5 -1.11127 0.00112 0.00000 0.05487 0.05492 -1.05635 D6 -3.13187 0.00107 0.00000 0.05500 0.05503 -3.07684 D7 -3.13854 -0.00049 0.00000 0.03140 0.03135 -3.10719 D8 0.98601 0.00109 0.00000 0.05569 0.05565 1.04165 D9 -1.03459 0.00105 0.00000 0.05582 0.05576 -0.97883 D10 1.03215 0.00016 0.00000 0.01336 0.01336 1.04551 D11 3.13007 -0.00002 0.00000 0.01302 0.01301 -3.14010 D12 -1.05546 0.00014 0.00000 0.01327 0.01327 -1.04219 D13 -3.10520 0.00005 0.00000 0.00094 0.00100 -3.10420 D14 -1.00728 -0.00013 0.00000 0.00060 0.00066 -1.00663 D15 1.09038 0.00003 0.00000 0.00085 0.00092 1.09129 D16 -1.08480 0.00004 0.00000 0.00127 0.00121 -1.08359 D17 1.01312 -0.00014 0.00000 0.00093 0.00087 1.01399 D18 3.11078 0.00002 0.00000 0.00118 0.00112 3.11191 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.052342 0.001800 NO RMS Displacement 0.015992 0.001200 NO Predicted change in Energy=-1.569185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.182837 0.794104 1.708094 2 6 0 0.008872 0.005922 0.969236 3 6 0 1.403158 -0.600146 1.158238 4 6 0 2.524406 0.439968 1.067150 5 1 0 2.407165 1.215073 1.834745 6 1 0 3.510642 -0.018471 1.204032 7 1 0 2.522021 0.940478 0.090710 8 1 0 1.566535 -1.382803 0.404965 9 1 0 -0.092846 0.458866 -0.025028 10 1 0 -0.777489 -0.750558 1.072989 11 1 0 1.452693 -1.102593 2.133971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097220 0.000000 3 C 2.182121 1.532017 0.000000 4 C 2.804529 2.554583 1.532100 0.000000 5 H 2.627045 2.821872 2.181905 1.097148 0.000000 6 H 3.815251 3.509718 2.186763 1.096159 1.771184 7 H 3.154934 2.821546 2.182887 1.097247 1.769251 8 H 3.081780 2.161776 1.098483 2.162984 3.082188 9 H 1.767538 1.097299 2.181662 2.836056 3.206346 10 H 1.772836 1.096079 2.187490 3.509971 3.819161 11 H 2.540430 2.161026 1.098618 2.160132 2.524307 6 7 8 9 10 6 H 0.000000 7 H 1.771000 0.000000 8 H 2.505886 2.531668 0.000000 9 H 3.837130 2.661367 2.515985 0.000000 10 H 4.352148 3.835523 2.518023 1.771181 0.000000 11 H 2.505048 3.080993 1.755261 3.080278 2.494658 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4271341 8.3603594 7.4086045 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2569765793 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004156 0.003969 -0.003420 Rot= 1.000000 0.000299 0.000747 0.000419 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144227473 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000175446 -0.000312521 0.000284220 2 6 0.000189024 0.000411914 -0.000531088 3 6 -0.000045449 -0.000046870 0.000584343 4 6 0.000026355 -0.000070970 -0.000340098 5 1 -0.000001454 0.000004130 0.000004279 6 1 -0.000000977 -0.000000136 0.000001394 7 1 -0.000004516 0.000003118 0.000004436 8 1 0.000030698 0.000020308 -0.000001044 9 1 -0.000026045 -0.000023313 0.000000610 10 1 -0.000004002 0.000029228 0.000016722 11 1 0.000011811 -0.000014887 -0.000023774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584343 RMS 0.000188177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334536 RMS 0.000082155 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 85 out of 101 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-04 DEPred=-1.57D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9827D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01494 0.04136 0.04229 0.04886 Eigenvalues --- 0.05111 0.05456 0.07525 0.11049 0.12397 Eigenvalues --- 0.13019 0.14159 0.15638 0.15776 0.16542 Eigenvalues --- 0.22428 0.29013 0.30729 0.33226 0.33538 Eigenvalues --- 0.33637 0.33806 0.34114 0.34223 0.34653 Eigenvalues --- 0.348791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.73201906D-08 EMin= 2.95529902D-03 Quartic linear search produced a step of 0.01741. Iteration 1 RMS(Cart)= 0.00036287 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07345 -0.00000 -0.00000 0.00000 0.00000 2.07345 R2 2.89509 0.00008 -0.00000 0.00026 0.00026 2.89535 R3 2.07359 -0.00001 0.00000 -0.00007 -0.00006 2.07353 R4 2.07129 -0.00002 -0.00000 -0.00002 -0.00002 2.07127 R5 2.89525 -0.00001 -0.00000 -0.00000 -0.00000 2.89525 R6 2.07583 -0.00001 -0.00000 -0.00001 -0.00001 2.07582 R7 2.07609 -0.00001 0.00000 -0.00007 -0.00006 2.07602 R8 2.07331 0.00001 -0.00000 0.00003 0.00003 2.07334 R9 2.07144 -0.00000 -0.00000 0.00000 0.00000 2.07144 R10 2.07350 -0.00000 0.00000 -0.00002 -0.00002 2.07348 A1 1.93919 -0.00001 -0.00001 -0.00005 -0.00007 1.93912 A2 1.87281 0.00012 0.00034 -0.00000 0.00033 1.87314 A3 1.88251 -0.00014 -0.00032 -0.00011 -0.00043 1.88207 A4 1.93847 0.00009 0.00019 0.00010 0.00028 1.93875 A5 1.94789 -0.00004 -0.00018 0.00012 -0.00006 1.94784 A6 1.87985 -0.00002 0.00000 -0.00007 -0.00007 1.87978 A7 1.97158 -0.00001 0.00000 -0.00007 -0.00007 1.97152 A8 1.90988 0.00002 0.00003 0.00001 0.00003 1.90991 A9 1.90872 0.00001 -0.00003 0.00026 0.00023 1.90896 A10 1.91143 -0.00014 -0.00035 -0.00006 -0.00041 1.91102 A11 1.90741 0.00012 0.00035 -0.00012 0.00023 1.90763 A12 1.85092 -0.00001 -0.00000 -0.00002 -0.00002 1.85091 A13 1.93886 -0.00000 -0.00002 0.00005 0.00003 1.93890 A14 1.94669 0.00000 -0.00000 0.00002 0.00002 1.94671 A15 1.94012 0.00000 0.00002 -0.00007 -0.00005 1.94007 A16 1.87994 0.00000 0.00001 -0.00002 -0.00002 1.87992 A17 1.87560 -0.00000 0.00000 -0.00004 -0.00004 1.87557 A18 1.87953 0.00000 -0.00001 0.00006 0.00005 1.87958 D1 -1.00531 -0.00033 0.00000 0.00000 -0.00000 -1.00531 D2 -3.13965 -0.00017 0.00042 0.00012 0.00054 -3.13911 D3 1.12305 -0.00018 0.00043 -0.00001 0.00041 1.12346 D4 1.07799 -0.00013 0.00053 0.00003 0.00056 1.07855 D5 -1.05635 0.00004 0.00096 0.00015 0.00110 -1.05525 D6 -3.07684 0.00003 0.00096 0.00001 0.00097 -3.07587 D7 -3.10719 -0.00012 0.00055 0.00009 0.00063 -3.10656 D8 1.04165 0.00004 0.00097 0.00021 0.00117 1.04283 D9 -0.97883 0.00003 0.00097 0.00007 0.00104 -0.97779 D10 1.04551 0.00006 0.00023 0.00031 0.00055 1.04605 D11 -3.14010 0.00006 0.00023 0.00034 0.00056 -3.13954 D12 -1.04219 0.00006 0.00023 0.00037 0.00061 -1.04158 D13 -3.10420 -0.00002 0.00002 0.00023 0.00025 -3.10395 D14 -1.00663 -0.00002 0.00001 0.00025 0.00027 -1.00636 D15 1.09129 -0.00002 0.00002 0.00029 0.00031 1.09160 D16 -1.08359 -0.00004 0.00002 0.00011 0.00013 -1.08346 D17 1.01399 -0.00004 0.00002 0.00013 0.00015 1.01413 D18 3.11191 -0.00003 0.00002 0.00017 0.00019 3.11209 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-7.497699D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0973 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1074 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.3042 -DE/DX = 0.0001 ! ! A3 A(1,2,10) 107.8596 -DE/DX = -0.0001 ! ! A4 A(3,2,9) 111.0661 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 111.606 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.7073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9634 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.428 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3617 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.5166 -DE/DX = -0.0001 ! ! A11 A(4,3,11) 109.2863 -DE/DX = 0.0001 ! ! A12 A(8,3,11) 106.0501 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0886 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5369 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.1609 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7125 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4641 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6892 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -57.6 -DE/DX = -0.0003 ! ! D2 D(1,2,3,8) -179.8888 -DE/DX = -0.0002 ! ! D3 D(1,2,3,11) 64.3457 -DE/DX = -0.0002 ! ! D4 D(9,2,3,4) 61.7644 -DE/DX = -0.0001 ! ! D5 D(9,2,3,8) -60.5245 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -176.2899 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -178.0288 -DE/DX = -0.0001 ! ! D8 D(10,2,3,8) 59.6823 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -56.0831 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.9031 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.9147 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.7129 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.8576 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.6755 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.5264 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.0849 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 58.0972 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 178.299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614568 RMS(Int)= 0.00731785 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00731768 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00731768 Iteration 1 RMS(Cart)= 0.00383355 RMS(Int)= 0.00456583 Iteration 2 RMS(Cart)= 0.00239180 RMS(Int)= 0.00507301 Iteration 3 RMS(Cart)= 0.00149224 RMS(Int)= 0.00580885 Iteration 4 RMS(Cart)= 0.00093099 RMS(Int)= 0.00637720 Iteration 5 RMS(Cart)= 0.00058084 RMS(Int)= 0.00676323 Iteration 6 RMS(Cart)= 0.00036238 RMS(Int)= 0.00701417 Iteration 7 RMS(Cart)= 0.00022608 RMS(Int)= 0.00717422 Iteration 8 RMS(Cart)= 0.00014105 RMS(Int)= 0.00727534 Iteration 9 RMS(Cart)= 0.00008800 RMS(Int)= 0.00733890 Iteration 10 RMS(Cart)= 0.00005490 RMS(Int)= 0.00737873 Iteration 11 RMS(Cart)= 0.00003425 RMS(Int)= 0.00740364 Iteration 12 RMS(Cart)= 0.00002137 RMS(Int)= 0.00741922 Iteration 13 RMS(Cart)= 0.00001333 RMS(Int)= 0.00742894 Iteration 14 RMS(Cart)= 0.00000832 RMS(Int)= 0.00743501 Iteration 15 RMS(Cart)= 0.00000519 RMS(Int)= 0.00743880 Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.00744117 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00744264 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744356 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00744414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.161618 0.816692 1.685301 2 6 0 0.007289 -0.000554 0.972800 3 6 0 1.404387 -0.604935 1.147016 4 6 0 2.521348 0.441063 1.071918 5 1 0 2.397637 1.207144 1.847544 6 1 0 3.509078 -0.014488 1.207678 7 1 0 2.520533 0.952326 0.101067 8 1 0 1.556729 -1.393094 0.397173 9 1 0 -0.095281 0.443275 -0.025446 10 1 0 -0.786430 -0.747566 1.088429 11 1 0 1.468650 -1.100023 2.125622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097305 0.000000 3 C 2.182464 1.532159 0.000000 4 C 2.777705 2.554475 1.532107 0.000000 5 H 2.593947 2.817352 2.181952 1.097169 0.000000 6 H 3.793810 3.509685 2.186785 1.096161 1.771190 7 H 3.118033 2.825649 2.182854 1.097243 1.769242 8 H 3.081420 2.161314 1.098484 2.179427 3.093856 9 H 1.752283 1.097269 2.173112 2.837421 3.210331 10 H 1.787050 1.096078 2.196237 3.514898 3.812536 11 H 2.554496 2.161805 1.098595 2.143225 2.502672 6 7 8 9 10 6 H 0.000000 7 H 1.771028 0.000000 8 H 2.523715 2.552958 0.000000 9 H 3.836866 2.667887 2.505992 0.000000 10 H 4.359245 3.847145 2.526844 1.771018 0.000000 11 H 2.486836 3.068782 1.755331 3.074856 2.507066 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4135693 8.3707302 7.4094042 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2681663913 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.27D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002015 -0.000843 -0.000012 Rot= 0.999999 -0.001546 -0.000174 -0.000677 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143979039 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001173852 -0.002149770 0.002093783 2 6 0.001904424 0.003424003 -0.003493374 3 6 -0.000792875 -0.000296553 0.004962228 4 6 0.000088965 -0.000391675 -0.003101473 5 1 -0.000293635 -0.000316201 0.000017585 6 1 -0.000048578 -0.000029882 -0.000053674 7 1 0.000316613 0.000320906 -0.000049920 8 1 0.001372853 0.001057095 -0.000335422 9 1 -0.000625023 -0.000867249 -0.001038027 10 1 0.000427170 0.000556802 0.001128858 11 1 -0.001176063 -0.001307476 -0.000130563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962228 RMS 0.001592294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672871 RMS 0.000804238 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01492 0.04124 0.04248 0.04885 Eigenvalues --- 0.05117 0.05455 0.07525 0.11040 0.12406 Eigenvalues --- 0.13020 0.14155 0.15644 0.15741 0.16542 Eigenvalues --- 0.22442 0.29018 0.30714 0.33227 0.33539 Eigenvalues --- 0.33637 0.33805 0.34114 0.34224 0.34652 Eigenvalues --- 0.348751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.08742077D-04 EMin= 2.95534579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01600213 RMS(Int)= 0.00024701 Iteration 2 RMS(Cart)= 0.00024519 RMS(Int)= 0.00005540 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005540 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07361 -0.00006 0.00000 -0.00012 -0.00012 2.07348 R2 2.89536 0.00004 0.00000 0.00020 0.00020 2.89556 R3 2.07354 0.00065 0.00000 0.00024 0.00024 2.07378 R4 2.07129 -0.00057 0.00000 -0.00030 -0.00030 2.07099 R5 2.89526 -0.00008 0.00000 -0.00001 -0.00001 2.89525 R6 2.07583 -0.00034 0.00000 -0.00019 -0.00019 2.07564 R7 2.07604 0.00040 0.00000 0.00018 0.00018 2.07623 R8 2.07335 -0.00017 0.00000 -0.00017 -0.00017 2.07318 R9 2.07144 -0.00004 0.00000 -0.00000 -0.00000 2.07144 R10 2.07349 0.00019 0.00000 0.00013 0.00013 2.07362 A1 1.93940 0.00000 0.00000 -0.00045 -0.00059 1.93881 A2 1.84947 0.00120 0.00000 0.01943 0.01931 1.86878 A3 1.90458 -0.00108 0.00000 -0.01833 -0.01848 1.88610 A4 1.92649 0.00084 0.00000 0.01095 0.01090 1.93739 A5 1.96003 -0.00081 0.00000 -0.01010 -0.01016 1.94987 A6 1.87963 -0.00005 0.00000 -0.00001 0.00003 1.87967 A7 1.97131 -0.00026 0.00000 0.00028 0.00020 1.97151 A8 1.90908 0.00103 0.00000 0.00197 0.00188 1.91096 A9 1.90964 -0.00073 0.00000 -0.00133 -0.00143 1.90820 A10 1.93401 -0.00185 0.00000 -0.02000 -0.01997 1.91404 A11 1.88461 0.00193 0.00000 0.01984 0.01986 1.90448 A12 1.85105 -0.00011 0.00000 -0.00043 -0.00032 1.85073 A13 1.93890 -0.00068 0.00000 -0.00102 -0.00102 1.93787 A14 1.94671 -0.00007 0.00000 -0.00006 -0.00006 1.94665 A15 1.94007 0.00073 0.00000 0.00105 0.00105 1.94112 A16 1.87992 0.00026 0.00000 0.00032 0.00032 1.88024 A17 1.87557 -0.00001 0.00000 0.00006 0.00006 1.87562 A18 1.87958 -0.00023 0.00000 -0.00034 -0.00034 1.87924 D1 -0.94248 -0.00267 0.00000 0.00000 0.00000 -0.94248 D2 -3.10519 -0.00086 0.00000 0.02426 0.02428 -3.08091 D3 1.15728 -0.00090 0.00000 0.02442 0.02442 1.18170 D4 1.10414 -0.00067 0.00000 0.03061 0.03065 1.13479 D5 -1.05857 0.00114 0.00000 0.05487 0.05493 -1.00364 D6 -3.07928 0.00111 0.00000 0.05503 0.05507 -3.02421 D7 -3.08138 -0.00069 0.00000 0.03141 0.03136 -3.05002 D8 1.03909 0.00112 0.00000 0.05567 0.05564 1.09473 D9 -0.98162 0.00108 0.00000 0.05583 0.05578 -0.92584 D10 1.03564 0.00025 0.00000 0.01344 0.01343 1.04907 D11 3.13323 0.00007 0.00000 0.01310 0.01310 -3.13686 D12 -1.05200 0.00022 0.00000 0.01335 0.01335 -1.03865 D13 -3.09861 0.00001 0.00000 0.00115 0.00121 -3.09740 D14 -1.00102 -0.00017 0.00000 0.00082 0.00088 -1.00014 D15 1.09693 -0.00001 0.00000 0.00106 0.00113 1.09806 D16 -1.07838 -0.00001 0.00000 0.00123 0.00117 -1.07721 D17 1.01921 -0.00018 0.00000 0.00090 0.00084 1.02005 D18 3.11716 -0.00003 0.00000 0.00115 0.00109 3.11825 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.051429 0.001800 NO RMS Displacement 0.015988 0.001200 NO Predicted change in Energy=-1.570943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.161054 0.825154 1.675339 2 6 0 0.008670 0.004513 0.967047 3 6 0 1.403858 -0.601941 1.150058 4 6 0 2.523466 0.441229 1.075182 5 1 0 2.404763 1.202927 1.855765 6 1 0 3.510460 -0.017879 1.204118 7 1 0 2.520447 0.958273 0.107322 8 1 0 1.569226 -1.376928 0.389469 9 1 0 -0.110496 0.419767 -0.041738 10 1 0 -0.780424 -0.741336 1.115644 11 1 0 1.453406 -1.113938 2.120897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097240 0.000000 3 C 2.182079 1.532263 0.000000 4 C 2.777450 2.554723 1.532101 0.000000 5 H 2.599746 2.822636 2.181142 1.097079 0.000000 6 H 3.796415 3.509877 2.186737 1.096158 1.771320 7 H 3.109155 2.820959 2.183652 1.097313 1.769262 8 H 3.081638 2.162709 1.098383 2.164825 3.082822 9 H 1.765007 1.097398 2.181177 2.861070 3.246595 10 H 1.775041 1.095921 2.188997 3.509386 3.804386 11 H 2.562241 2.160917 1.098692 2.158030 2.518578 6 7 8 9 10 6 H 0.000000 7 H 1.770864 0.000000 8 H 2.505803 2.537241 0.000000 9 H 3.854220 2.689622 2.497102 0.000000 10 H 4.352345 3.847225 2.540111 1.771016 0.000000 11 H 2.504655 3.080116 1.755112 3.078153 2.477773 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4215681 8.3611203 7.4077040 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2554182636 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004225 0.003811 -0.003648 Rot= 1.000000 0.000301 0.000772 0.000411 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.144136419 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000416013 -0.000736421 0.000749494 2 6 0.000502847 0.000919714 -0.001308632 3 6 -0.000152445 -0.000063727 0.001378693 4 6 0.000058989 -0.000135876 -0.000821731 5 1 -0.000000986 0.000005131 0.000004192 6 1 -0.000001225 0.000000135 0.000002095 7 1 -0.000004936 0.000002121 0.000004418 8 1 0.000030565 0.000023064 -0.000003456 9 1 -0.000025304 -0.000026383 -0.000000467 10 1 -0.000002320 0.000030286 0.000020592 11 1 0.000010828 -0.000018045 -0.000025198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378693 RMS 0.000451227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823732 RMS 0.000198774 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 86 out of 101 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-04 DEPred=-1.57D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 3.9845D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01490 0.04135 0.04232 0.04885 Eigenvalues --- 0.05113 0.05454 0.07525 0.11044 0.12399 Eigenvalues --- 0.13021 0.14159 0.15636 0.15771 0.16554 Eigenvalues --- 0.22421 0.29011 0.30734 0.33225 0.33537 Eigenvalues --- 0.33636 0.33809 0.34114 0.34224 0.34653 Eigenvalues --- 0.348791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.93044051D-08 EMin= 2.95595869D-03 Quartic linear search produced a step of 0.02019. Iteration 1 RMS(Cart)= 0.00038386 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07348 -0.00000 -0.00000 0.00000 0.00000 2.07348 R2 2.89556 0.00008 0.00000 0.00026 0.00027 2.89582 R3 2.07378 -0.00001 0.00000 -0.00007 -0.00007 2.07372 R4 2.07099 -0.00002 -0.00001 -0.00002 -0.00002 2.07097 R5 2.89525 -0.00001 -0.00000 -0.00001 -0.00001 2.89524 R6 2.07564 -0.00001 -0.00000 -0.00001 -0.00001 2.07563 R7 2.07623 -0.00001 0.00000 -0.00007 -0.00007 2.07616 R8 2.07318 0.00001 -0.00000 0.00003 0.00003 2.07321 R9 2.07144 -0.00000 -0.00000 0.00000 0.00000 2.07144 R10 2.07362 -0.00000 0.00000 -0.00002 -0.00002 2.07360 A1 1.93881 -0.00001 -0.00001 -0.00009 -0.00010 1.93871 A2 1.86878 0.00031 0.00039 0.00002 0.00041 1.86919 A3 1.88610 -0.00031 -0.00037 -0.00011 -0.00048 1.88561 A4 1.93739 0.00018 0.00022 0.00009 0.00031 1.93769 A5 1.94987 -0.00014 -0.00021 0.00012 -0.00009 1.94978 A6 1.87967 -0.00002 0.00000 -0.00004 -0.00004 1.87963 A7 1.97151 -0.00001 0.00000 -0.00007 -0.00007 1.97144 A8 1.91096 0.00003 0.00004 -0.00003 0.00001 1.91096 A9 1.90820 0.00001 -0.00003 0.00028 0.00025 1.90846 A10 1.91404 -0.00032 -0.00040 -0.00005 -0.00045 1.91359 A11 1.90448 0.00030 0.00040 -0.00012 0.00028 1.90475 A12 1.85073 -0.00001 -0.00001 -0.00001 -0.00001 1.85072 A13 1.93787 -0.00000 -0.00002 0.00008 0.00005 1.93793 A14 1.94665 0.00000 -0.00000 0.00003 0.00003 1.94668 A15 1.94112 -0.00000 0.00002 -0.00009 -0.00007 1.94105 A16 1.88024 -0.00000 0.00001 -0.00003 -0.00002 1.88022 A17 1.87562 -0.00000 0.00000 -0.00004 -0.00004 1.87558 A18 1.87924 0.00000 -0.00001 0.00006 0.00005 1.87929 D1 -0.94248 -0.00082 0.00000 0.00000 0.00000 -0.94248 D2 -3.08091 -0.00043 0.00049 0.00013 0.00062 -3.08029 D3 1.18170 -0.00044 0.00049 -0.00000 0.00049 1.18220 D4 1.13479 -0.00032 0.00062 0.00003 0.00065 1.13544 D5 -1.00364 0.00007 0.00111 0.00016 0.00127 -1.00237 D6 -3.02421 0.00006 0.00111 0.00003 0.00114 -3.02307 D7 -3.05002 -0.00032 0.00063 0.00012 0.00075 -3.04928 D8 1.09473 0.00008 0.00112 0.00025 0.00137 1.09610 D9 -0.92584 0.00006 0.00113 0.00011 0.00124 -0.92460 D10 1.04907 0.00014 0.00027 0.00021 0.00048 1.04955 D11 -3.13686 0.00014 0.00026 0.00024 0.00050 -3.13635 D12 -1.03865 0.00014 0.00027 0.00027 0.00054 -1.03811 D13 -3.09740 -0.00006 0.00002 0.00008 0.00011 -3.09729 D14 -1.00014 -0.00006 0.00002 0.00012 0.00013 -1.00001 D15 1.09806 -0.00006 0.00002 0.00015 0.00017 1.09823 D16 -1.07721 -0.00008 0.00002 -0.00002 -0.00000 -1.07721 D17 1.02005 -0.00008 0.00002 0.00001 0.00002 1.02007 D18 3.11825 -0.00007 0.00002 0.00004 0.00006 3.11831 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-9.105912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0959 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0856 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.073 -DE/DX = 0.0003 ! ! A3 A(1,2,10) 108.0655 -DE/DX = -0.0003 ! ! A4 A(3,2,9) 111.0041 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 111.7193 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.6969 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.959 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.4898 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3321 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.6664 -DE/DX = -0.0003 ! ! A11 A(4,3,11) 109.1184 -DE/DX = 0.0003 ! ! A12 A(8,3,11) 106.039 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.032 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5349 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.218 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7297 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4653 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6726 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0 -DE/DX = -0.0008 ! ! D2 D(1,2,3,8) -176.5232 -DE/DX = -0.0004 ! ! D3 D(1,2,3,11) 67.7067 -DE/DX = -0.0004 ! ! D4 D(9,2,3,4) 65.0187 -DE/DX = -0.0003 ! ! D5 D(9,2,3,8) -57.5045 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -173.2746 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -174.7535 -DE/DX = -0.0003 ! ! D8 D(10,2,3,8) 62.7233 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -53.0467 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.1074 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.7286 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.5104 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.4681 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -57.3041 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 62.9142 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.7196 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.4444 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.6626 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612737 RMS(Int)= 0.00731798 Iteration 2 RMS(Cart)= 0.00005410 RMS(Int)= 0.00731780 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731780 Iteration 1 RMS(Cart)= 0.00382189 RMS(Int)= 0.00456581 Iteration 2 RMS(Cart)= 0.00238444 RMS(Int)= 0.00507299 Iteration 3 RMS(Cart)= 0.00148760 RMS(Int)= 0.00580881 Iteration 4 RMS(Cart)= 0.00092808 RMS(Int)= 0.00637715 Iteration 5 RMS(Cart)= 0.00057900 RMS(Int)= 0.00676316 Iteration 6 RMS(Cart)= 0.00036122 RMS(Int)= 0.00701409 Iteration 7 RMS(Cart)= 0.00022536 RMS(Int)= 0.00717412 Iteration 8 RMS(Cart)= 0.00014059 RMS(Int)= 0.00727523 Iteration 9 RMS(Cart)= 0.00008771 RMS(Int)= 0.00733878 Iteration 10 RMS(Cart)= 0.00005472 RMS(Int)= 0.00737860 Iteration 11 RMS(Cart)= 0.00003414 RMS(Int)= 0.00740351 Iteration 12 RMS(Cart)= 0.00002130 RMS(Int)= 0.00741908 Iteration 13 RMS(Cart)= 0.00001329 RMS(Int)= 0.00742881 Iteration 14 RMS(Cart)= 0.00000829 RMS(Int)= 0.00743487 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.00743866 Iteration 16 RMS(Cart)= 0.00000323 RMS(Int)= 0.00744103 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00744250 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00744342 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140546 0.846693 1.651165 2 6 0 0.007140 -0.001625 0.970969 3 6 0 1.405099 -0.606438 1.138886 4 6 0 2.520518 0.442238 1.079988 5 1 0 2.395582 1.194742 1.868507 6 1 0 3.508974 -0.014072 1.207659 7 1 0 2.518940 0.969993 0.117928 8 1 0 1.559190 -1.386831 0.381461 9 1 0 -0.113362 0.404243 -0.041436 10 1 0 -0.788661 -0.737834 1.131397 11 1 0 1.469449 -1.111268 2.112577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097324 0.000000 3 C 2.182438 1.532411 0.000000 4 C 2.751561 2.554597 1.532106 0.000000 5 H 2.569109 2.818070 2.181203 1.097102 0.000000 6 H 3.775793 3.509846 2.186759 1.096159 1.771325 7 H 3.072277 2.825041 2.183605 1.097309 1.769253 8 H 3.080565 2.162215 1.098386 2.181190 3.094411 9 H 1.749685 1.097367 2.172639 2.862928 3.250780 10 H 1.789116 1.095920 2.197704 3.513670 3.797049 11 H 2.576547 2.161695 1.098667 2.141114 2.496993 6 7 8 9 10 6 H 0.000000 7 H 1.770894 0.000000 8 H 2.523634 2.558357 0.000000 9 H 3.854419 2.697125 2.486809 0.000000 10 H 4.358820 3.857981 2.548726 1.770849 0.000000 11 H 2.486439 3.067850 1.755207 3.072757 2.490226 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4099302 8.3713460 7.4082364 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2666571751 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.26D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002059 -0.000496 0.000289 Rot= 0.999999 -0.001551 -0.000201 -0.000650 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143807223 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001390679 -0.002464165 0.002664055 2 6 0.002133608 0.003807186 -0.004421136 3 6 -0.000870117 -0.000336485 0.005782377 4 6 0.000154296 -0.000406106 -0.003571992 5 1 -0.000291896 -0.000320867 0.000011125 6 1 -0.000044194 -0.000027185 -0.000056803 7 1 0.000317212 0.000319275 -0.000045025 8 1 0.001376097 0.001060017 -0.000314370 9 1 -0.000659055 -0.000910784 -0.000992339 10 1 0.000446535 0.000596219 0.001094848 11 1 -0.001171808 -0.001317105 -0.000150741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782377 RMS 0.001838959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155588 RMS 0.000899634 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01489 0.04122 0.04251 0.04884 Eigenvalues --- 0.05118 0.05453 0.07525 0.11035 0.12407 Eigenvalues --- 0.13021 0.14154 0.15642 0.15735 0.16553 Eigenvalues --- 0.22433 0.29016 0.30718 0.33226 0.33538 Eigenvalues --- 0.33637 0.33807 0.34114 0.34224 0.34653 Eigenvalues --- 0.348741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10897330D-04 EMin= 2.95601115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605315 RMS(Int)= 0.00024887 Iteration 2 RMS(Cart)= 0.00024773 RMS(Int)= 0.00005591 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005591 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07364 -0.00007 0.00000 -0.00016 -0.00016 2.07348 R2 2.89584 0.00010 0.00000 0.00062 0.00062 2.89646 R3 2.07372 0.00065 0.00000 0.00021 0.00021 2.07393 R4 2.07099 -0.00056 0.00000 -0.00031 -0.00031 2.07068 R5 2.89526 -0.00006 0.00000 0.00003 0.00003 2.89529 R6 2.07565 -0.00034 0.00000 -0.00023 -0.00023 2.07542 R7 2.07618 0.00040 0.00000 0.00014 0.00014 2.07632 R8 2.07322 -0.00018 0.00000 -0.00018 -0.00018 2.07305 R9 2.07144 -0.00004 0.00000 0.00000 0.00000 2.07144 R10 2.07361 0.00019 0.00000 0.00012 0.00012 2.07374 A1 1.93904 0.00003 0.00000 -0.00025 -0.00039 1.93864 A2 1.84540 0.00138 0.00000 0.01949 0.01936 1.86477 A3 1.90801 -0.00126 0.00000 -0.01851 -0.01865 1.88936 A4 1.92543 0.00094 0.00000 0.01112 0.01107 1.93650 A5 1.96196 -0.00090 0.00000 -0.01004 -0.01010 1.95185 A6 1.87945 -0.00006 0.00000 -0.00017 -0.00013 1.87932 A7 1.97121 -0.00021 0.00000 0.00045 0.00037 1.97158 A8 1.91010 0.00103 0.00000 0.00209 0.00200 1.91210 A9 1.90911 -0.00075 0.00000 -0.00119 -0.00129 1.90782 A10 1.93656 -0.00204 0.00000 -0.02019 -0.02016 1.91640 A11 1.88172 0.00210 0.00000 0.01979 0.01981 1.90153 A12 1.85090 -0.00011 0.00000 -0.00058 -0.00047 1.85043 A13 1.93793 -0.00068 0.00000 -0.00101 -0.00101 1.93692 A14 1.94667 -0.00006 0.00000 -0.00005 -0.00005 1.94662 A15 1.94105 0.00072 0.00000 0.00101 0.00101 1.94206 A16 1.88022 0.00026 0.00000 0.00032 0.00032 1.88054 A17 1.87558 -0.00000 0.00000 0.00007 0.00007 1.87565 A18 1.87929 -0.00023 0.00000 -0.00033 -0.00033 1.87896 D1 -0.87965 -0.00316 0.00000 0.00000 0.00000 -0.87965 D2 -3.04636 -0.00113 0.00000 0.02434 0.02436 -3.02201 D3 1.21602 -0.00115 0.00000 0.02453 0.02453 1.24055 D4 1.16106 -0.00086 0.00000 0.03080 0.03085 1.19191 D5 -1.00565 0.00117 0.00000 0.05514 0.05520 -0.95045 D6 -3.02646 0.00115 0.00000 0.05534 0.05537 -2.97108 D7 -3.02414 -0.00089 0.00000 0.03158 0.03153 -2.99261 D8 1.09233 0.00114 0.00000 0.05592 0.05588 1.14821 D9 -0.92847 0.00112 0.00000 0.05611 0.05605 -0.87242 D10 1.03913 0.00033 0.00000 0.01336 0.01336 1.05250 D11 3.13642 0.00015 0.00000 0.01305 0.01305 -3.13372 D12 -1.04853 0.00030 0.00000 0.01328 0.01328 -1.03526 D13 -3.09192 -0.00003 0.00000 0.00113 0.00119 -3.09073 D14 -0.99464 -0.00020 0.00000 0.00082 0.00088 -0.99376 D15 1.10360 -0.00005 0.00000 0.00105 0.00111 1.10470 D16 -1.07217 -0.00005 0.00000 0.00098 0.00092 -1.07125 D17 1.02511 -0.00022 0.00000 0.00067 0.00061 1.02572 D18 3.12335 -0.00007 0.00000 0.00090 0.00084 3.12418 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.050666 0.001800 NO RMS Displacement 0.016038 0.001200 NO Predicted change in Energy=-1.582136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140382 0.854859 1.640695 2 6 0 0.008307 0.003293 0.964928 3 6 0 1.404644 -0.603521 1.141883 4 6 0 2.522714 0.442368 1.083292 5 1 0 2.402617 1.190505 1.876574 6 1 0 3.510428 -0.017350 1.204333 7 1 0 2.519096 0.975715 0.124251 8 1 0 1.572125 -1.370604 0.373950 9 1 0 -0.129257 0.380166 -0.056590 10 1 0 -0.782330 -0.730340 1.158208 11 1 0 1.454360 -1.125249 2.107577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097239 0.000000 3 C 2.182382 1.532740 0.000000 4 C 2.751895 2.555198 1.532122 0.000000 5 H 2.575876 2.823701 2.180424 1.097009 0.000000 6 H 3.778832 3.510355 2.186738 1.096161 1.771459 7 H 3.063826 2.820709 2.184391 1.097375 1.769276 8 H 3.080585 2.163879 1.098266 2.166485 3.083322 9 H 1.762451 1.097477 2.181016 2.887240 3.286968 10 H 1.777005 1.095757 2.190708 3.507731 3.788084 11 H 2.584958 2.161093 1.098743 2.155914 2.513020 6 7 8 9 10 6 H 0.000000 7 H 1.770732 0.000000 8 H 2.505565 2.542502 0.000000 9 H 3.872371 2.720507 2.478964 0.000000 10 H 4.351810 3.857344 2.562900 1.770724 0.000000 11 H 2.504138 3.079171 1.754859 3.075343 2.461714 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4176706 8.3597417 7.4051351 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2493354459 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004301 0.003684 -0.003877 Rot= 1.000000 0.000301 0.000797 0.000404 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143966110 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000628644 -0.001099209 0.001242174 2 6 0.000783440 0.001356903 -0.002113913 3 6 -0.000253451 -0.000085607 0.002153946 4 6 0.000092225 -0.000184423 -0.001284948 5 1 -0.000000878 0.000006051 0.000004698 6 1 -0.000001633 0.000000358 0.000003194 7 1 -0.000004957 0.000001425 0.000004840 8 1 0.000030435 0.000025777 -0.000006528 9 1 -0.000024962 -0.000030398 -0.000000990 10 1 -0.000000590 0.000030950 0.000024465 11 1 0.000009016 -0.000021828 -0.000026936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153946 RMS 0.000706696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291973 RMS 0.000311088 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.58D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3673D+00 4.0030D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01482 0.04133 0.04234 0.04884 Eigenvalues --- 0.05114 0.05453 0.07526 0.11042 0.12400 Eigenvalues --- 0.13022 0.14159 0.15636 0.15765 0.16567 Eigenvalues --- 0.22415 0.29008 0.30735 0.33225 0.33536 Eigenvalues --- 0.33636 0.33812 0.34115 0.34224 0.34653 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.25929015D-08 EMin= 2.95687642D-03 Quartic linear search produced a step of 0.02335. Iteration 1 RMS(Cart)= 0.00041930 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07348 -0.00000 -0.00000 0.00000 0.00000 2.07348 R2 2.89646 0.00008 0.00001 0.00026 0.00028 2.89673 R3 2.07393 -0.00001 0.00000 -0.00008 -0.00007 2.07386 R4 2.07068 -0.00002 -0.00001 -0.00001 -0.00002 2.07066 R5 2.89529 -0.00001 0.00000 -0.00001 -0.00001 2.89528 R6 2.07542 -0.00001 -0.00001 -0.00000 -0.00001 2.07542 R7 2.07632 -0.00001 0.00000 -0.00008 -0.00007 2.07625 R8 2.07305 0.00001 -0.00000 0.00004 0.00003 2.07308 R9 2.07144 -0.00000 0.00000 -0.00000 0.00000 2.07144 R10 2.07374 -0.00000 0.00000 -0.00002 -0.00002 2.07372 A1 1.93864 -0.00002 -0.00001 -0.00013 -0.00014 1.93850 A2 1.86477 0.00049 0.00045 0.00005 0.00050 1.86527 A3 1.88936 -0.00048 -0.00044 -0.00010 -0.00054 1.88882 A4 1.93650 0.00027 0.00026 0.00008 0.00034 1.93684 A5 1.95185 -0.00023 -0.00024 0.00011 -0.00013 1.95173 A6 1.87932 -0.00002 -0.00000 -0.00001 -0.00002 1.87930 A7 1.97158 -0.00001 0.00001 -0.00007 -0.00006 1.97151 A8 1.91210 0.00003 0.00005 -0.00007 -0.00002 1.91208 A9 1.90782 0.00000 -0.00003 0.00030 0.00027 1.90809 A10 1.91640 -0.00049 -0.00047 -0.00004 -0.00051 1.91590 A11 1.90153 0.00047 0.00046 -0.00012 0.00034 1.90187 A12 1.85043 -0.00001 -0.00001 -0.00000 -0.00001 1.85042 A13 1.93692 -0.00000 -0.00002 0.00010 0.00007 1.93699 A14 1.94662 0.00000 -0.00000 0.00003 0.00002 1.94665 A15 1.94206 -0.00000 0.00002 -0.00011 -0.00009 1.94197 A16 1.88054 -0.00000 0.00001 -0.00004 -0.00003 1.88051 A17 1.87565 -0.00000 0.00000 -0.00004 -0.00004 1.87561 A18 1.87896 0.00000 -0.00001 0.00007 0.00006 1.87901 D1 -0.87965 -0.00129 0.00000 0.00000 0.00000 -0.87965 D2 -3.02201 -0.00068 0.00057 0.00014 0.00071 -3.02129 D3 1.24055 -0.00069 0.00057 0.00001 0.00058 1.24113 D4 1.19191 -0.00051 0.00072 0.00003 0.00076 1.19266 D5 -0.95045 0.00010 0.00129 0.00018 0.00147 -0.94898 D6 -2.97108 0.00008 0.00129 0.00005 0.00134 -2.96974 D7 -2.99261 -0.00050 0.00074 0.00015 0.00088 -2.99173 D8 1.14821 0.00011 0.00130 0.00029 0.00160 1.14981 D9 -0.87242 0.00010 0.00131 0.00016 0.00147 -0.87095 D10 1.05250 0.00022 0.00031 0.00008 0.00039 1.05289 D11 -3.13372 0.00022 0.00030 0.00012 0.00043 -3.13329 D12 -1.03526 0.00022 0.00031 0.00015 0.00046 -1.03480 D13 -3.09073 -0.00010 0.00003 -0.00008 -0.00005 -3.09078 D14 -0.99376 -0.00010 0.00002 -0.00004 -0.00002 -0.99378 D15 1.10470 -0.00010 0.00003 -0.00002 0.00001 1.10472 D16 -1.07125 -0.00011 0.00002 -0.00017 -0.00015 -1.07140 D17 1.02572 -0.00012 0.00001 -0.00013 -0.00012 1.02560 D18 3.12418 -0.00011 0.00002 -0.00011 -0.00009 3.12409 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.118890D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0761 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.8433 -DE/DX = 0.0005 ! ! A3 A(1,2,10) 108.2523 -DE/DX = -0.0005 ! ! A4 A(3,2,9) 110.9531 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 111.833 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.6771 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.963 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.5553 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3102 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.8017 -DE/DX = -0.0005 ! ! A11 A(4,3,11) 108.9496 -DE/DX = 0.0005 ! ! A12 A(8,3,11) 106.0217 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9775 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5332 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2718 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7468 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4671 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6562 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -50.4001 -DE/DX = -0.0013 ! ! D2 D(1,2,3,8) -173.1482 -DE/DX = -0.0007 ! ! D3 D(1,2,3,11) 71.0782 -DE/DX = -0.0007 ! ! D4 D(9,2,3,4) 68.2913 -DE/DX = -0.0005 ! ! D5 D(9,2,3,8) -54.4568 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -170.2305 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -171.464 -DE/DX = -0.0005 ! ! D8 D(10,2,3,8) 65.7879 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -49.9858 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.3036 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.5488 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.3158 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -177.0857 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.9381 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.2949 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.3781 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.7694 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 179.0025 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00610875 RMS(Int)= 0.00731792 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00731774 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731774 Iteration 1 RMS(Cart)= 0.00380988 RMS(Int)= 0.00456545 Iteration 2 RMS(Cart)= 0.00237675 RMS(Int)= 0.00507261 Iteration 3 RMS(Cart)= 0.00148269 RMS(Int)= 0.00580835 Iteration 4 RMS(Cart)= 0.00092494 RMS(Int)= 0.00637657 Iteration 5 RMS(Cart)= 0.00057700 RMS(Int)= 0.00676248 Iteration 6 RMS(Cart)= 0.00035995 RMS(Int)= 0.00701332 Iteration 7 RMS(Cart)= 0.00022455 RMS(Int)= 0.00717329 Iteration 8 RMS(Cart)= 0.00014008 RMS(Int)= 0.00727434 Iteration 9 RMS(Cart)= 0.00008739 RMS(Int)= 0.00733785 Iteration 10 RMS(Cart)= 0.00005451 RMS(Int)= 0.00737765 Iteration 11 RMS(Cart)= 0.00003401 RMS(Int)= 0.00740255 Iteration 12 RMS(Cart)= 0.00002121 RMS(Int)= 0.00741810 Iteration 13 RMS(Cart)= 0.00001323 RMS(Int)= 0.00742782 Iteration 14 RMS(Cart)= 0.00000826 RMS(Int)= 0.00743388 Iteration 15 RMS(Cart)= 0.00000515 RMS(Int)= 0.00743767 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00744003 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00744150 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00744242 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.120664 0.875303 1.615203 2 6 0 0.006833 -0.002493 0.969188 3 6 0 1.405893 -0.607711 1.130757 4 6 0 2.519891 0.443290 1.088135 5 1 0 2.393787 1.182076 1.889244 6 1 0 3.509024 -0.013730 1.207797 7 1 0 2.517621 0.987291 0.135099 8 1 0 1.561859 -1.380102 0.365718 9 1 0 -0.132540 0.364716 -0.055561 10 1 0 -0.789846 -0.726327 1.174246 11 1 0 1.470463 -1.122473 2.099274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097322 0.000000 3 C 2.182750 1.532894 0.000000 4 C 2.727080 2.555059 1.532126 0.000000 5 H 2.547876 2.819087 2.180499 1.097033 0.000000 6 H 3.759122 3.510328 2.186758 1.096162 1.771462 7 H 3.027177 2.824789 2.184331 1.097370 1.769266 8 H 3.078790 2.163352 1.098270 2.182767 3.094833 9 H 1.747081 1.097441 2.172496 2.889568 3.291302 10 H 1.790940 1.095757 2.199371 3.511378 3.780045 11 H 2.599446 2.161866 1.098716 2.138999 2.491503 6 7 8 9 10 6 H 0.000000 7 H 1.770764 0.000000 8 H 2.523395 2.563438 0.000000 9 H 3.873020 2.728975 2.468371 0.000000 10 H 4.357661 3.867254 2.571315 1.770551 0.000000 11 H 2.485916 3.066860 1.754977 3.069962 2.474188 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4078774 8.3697082 7.4054331 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2605226173 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.25D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002091 -0.000133 0.000572 Rot= 0.999999 -0.001555 -0.000227 -0.000622 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143560194 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001572629 -0.002710075 0.003250258 2 6 0.002322426 0.004111689 -0.005363497 3 6 -0.000938866 -0.000381362 0.006572910 4 6 0.000219236 -0.000404134 -0.004017694 5 1 -0.000290663 -0.000324937 0.000004839 6 1 -0.000039498 -0.000024205 -0.000058754 7 1 0.000317877 0.000316832 -0.000040006 8 1 0.001379760 0.001063854 -0.000294475 9 1 -0.000693348 -0.000955024 -0.000943089 10 1 0.000465750 0.000634546 0.001061623 11 1 -0.001170044 -0.001327185 -0.000172114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572910 RMS 0.002079785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612331 RMS 0.000994338 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01481 0.04120 0.04253 0.04883 Eigenvalues --- 0.05120 0.05452 0.07526 0.11032 0.12408 Eigenvalues --- 0.13021 0.14154 0.15643 0.15729 0.16566 Eigenvalues --- 0.22425 0.29013 0.30718 0.33226 0.33537 Eigenvalues --- 0.33637 0.33811 0.34115 0.34225 0.34653 Eigenvalues --- 0.348741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.14956048D-04 EMin= 2.95693821D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01615899 RMS(Int)= 0.00025299 Iteration 2 RMS(Cart)= 0.00025241 RMS(Int)= 0.00005698 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005698 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07364 -0.00007 0.00000 -0.00020 -0.00020 2.07344 R2 2.89675 0.00016 0.00000 0.00104 0.00104 2.89779 R3 2.07386 0.00065 0.00000 0.00016 0.00016 2.07402 R4 2.07068 -0.00056 0.00000 -0.00031 -0.00031 2.07037 R5 2.89530 -0.00003 0.00000 0.00008 0.00008 2.89537 R6 2.07543 -0.00035 0.00000 -0.00026 -0.00026 2.07517 R7 2.07627 0.00040 0.00000 0.00010 0.00010 2.07637 R8 2.07309 -0.00018 0.00000 -0.00018 -0.00018 2.07292 R9 2.07145 -0.00003 0.00000 0.00001 0.00001 2.07146 R10 2.07373 0.00019 0.00000 0.00011 0.00011 2.07384 A1 1.93888 0.00006 0.00000 -0.00006 -0.00021 1.93867 A2 1.84139 0.00155 0.00000 0.01966 0.01953 1.86092 A3 1.91110 -0.00142 0.00000 -0.01877 -0.01892 1.89218 A4 1.92457 0.00103 0.00000 0.01134 0.01130 1.93586 A5 1.96389 -0.00099 0.00000 -0.01004 -0.01010 1.95378 A6 1.87910 -0.00006 0.00000 -0.00032 -0.00028 1.87882 A7 1.97126 -0.00016 0.00000 0.00062 0.00054 1.97180 A8 1.91119 0.00103 0.00000 0.00218 0.00209 1.91328 A9 1.90872 -0.00076 0.00000 -0.00104 -0.00114 1.90758 A10 1.93885 -0.00222 0.00000 -0.02044 -0.02041 1.91844 A11 1.87882 0.00225 0.00000 0.01981 0.01983 1.89866 A12 1.85063 -0.00012 0.00000 -0.00072 -0.00061 1.85002 A13 1.93700 -0.00068 0.00000 -0.00098 -0.00098 1.93602 A14 1.94664 -0.00006 0.00000 -0.00004 -0.00004 1.94660 A15 1.94198 0.00072 0.00000 0.00095 0.00095 1.94292 A16 1.88051 0.00026 0.00000 0.00031 0.00031 1.88082 A17 1.87561 -0.00000 0.00000 0.00008 0.00008 1.87570 A18 1.87901 -0.00023 0.00000 -0.00032 -0.00032 1.87869 D1 -0.81682 -0.00361 0.00000 0.00000 0.00000 -0.81682 D2 -2.98736 -0.00138 0.00000 0.02452 0.02454 -2.96283 D3 1.27495 -0.00139 0.00000 0.02475 0.02474 1.29969 D4 1.21832 -0.00104 0.00000 0.03117 0.03121 1.24953 D5 -0.95222 0.00119 0.00000 0.05569 0.05575 -0.89648 D6 -2.97310 0.00118 0.00000 0.05591 0.05595 -2.91715 D7 -2.96663 -0.00107 0.00000 0.03192 0.03187 -2.93476 D8 1.14601 0.00116 0.00000 0.05644 0.05640 1.20242 D9 -0.87486 0.00115 0.00000 0.05667 0.05661 -0.81825 D10 1.04247 0.00040 0.00000 0.01312 0.01312 1.05559 D11 3.13947 0.00022 0.00000 0.01283 0.01283 -3.13088 D12 -1.04522 0.00038 0.00000 0.01304 0.01304 -1.03218 D13 -3.08537 -0.00006 0.00000 0.00086 0.00092 -3.08445 D14 -0.98837 -0.00024 0.00000 0.00057 0.00063 -0.98774 D15 1.11012 -0.00008 0.00000 0.00078 0.00084 1.11096 D16 -1.06639 -0.00009 0.00000 0.00050 0.00044 -1.06595 D17 1.03061 -0.00026 0.00000 0.00021 0.00014 1.03075 D18 3.12910 -0.00011 0.00000 0.00041 0.00035 3.12945 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.050060 0.001800 NO RMS Displacement 0.016143 0.001200 NO Predicted change in Energy=-1.603256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.120869 0.883156 1.604270 2 6 0 0.007795 0.002292 0.962855 3 6 0 1.405513 -0.604870 1.133689 4 6 0 2.522166 0.443384 1.091493 5 1 0 2.400643 1.177907 1.897091 6 1 0 3.510543 -0.016879 1.204876 7 1 0 2.518107 0.992693 0.141443 8 1 0 1.575245 -1.363709 0.358284 9 1 0 -0.149186 0.340036 -0.069544 10 1 0 -0.783141 -0.717537 1.200737 11 1 0 1.455504 -1.136633 2.093907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097219 0.000000 3 C 2.183004 1.533442 0.000000 4 C 2.727998 2.556007 1.532166 0.000000 5 H 2.555513 2.824994 2.179762 1.096941 0.000000 6 H 3.762543 3.511152 2.186768 1.096169 1.771596 7 H 3.019280 2.820865 2.185092 1.097430 1.769294 8 H 3.078585 2.165263 1.098135 2.167912 3.083670 9 H 1.759952 1.097525 2.181217 2.914586 3.327358 10 H 1.778668 1.095592 2.192577 3.504957 3.770159 11 H 2.608494 2.161548 1.098767 2.153847 2.507812 6 7 8 9 10 6 H 0.000000 7 H 1.770609 0.000000 8 H 2.505205 2.547281 0.000000 9 H 3.891677 2.754075 2.461595 0.000000 10 H 4.350478 3.865906 2.586359 1.770303 0.000000 11 H 2.503480 3.078193 1.754506 3.071824 2.446410 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4155518 8.3561672 7.4009468 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2387562986 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.24D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004383 0.003581 -0.004112 Rot= 1.000000 0.000298 0.000822 0.000399 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143721582 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000804955 -0.001387616 0.001739434 2 6 0.001018816 0.001706427 -0.002910592 3 6 -0.000344401 -0.000111107 0.002880411 4 6 0.000124198 -0.000215188 -0.001712699 5 1 -0.000000475 0.000007074 0.000005030 6 1 -0.000002319 0.000000302 0.000004571 7 1 -0.000005119 0.000000658 0.000005170 8 1 0.000030062 0.000028248 -0.000009996 9 1 -0.000023617 -0.000034770 -0.000001882 10 1 0.000001274 0.000031921 0.000029070 11 1 0.000006536 -0.000025949 -0.000028517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910592 RMS 0.000944689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722949 RMS 0.000414553 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 88 out of 101 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= -1.61D-04 DEPred=-1.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.3673D+00 4.0390D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01468 0.04130 0.04236 0.04883 Eigenvalues --- 0.05115 0.05451 0.07526 0.11041 0.12401 Eigenvalues --- 0.13023 0.14159 0.15640 0.15760 0.16581 Eigenvalues --- 0.22410 0.29004 0.30733 0.33224 0.33535 Eigenvalues --- 0.33637 0.33816 0.34115 0.34224 0.34653 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.77601155D-08 EMin= 2.95792867D-03 Quartic linear search produced a step of 0.02663. Iteration 1 RMS(Cart)= 0.00046794 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07344 -0.00000 -0.00001 0.00001 0.00000 2.07344 R2 2.89779 0.00008 0.00003 0.00025 0.00028 2.89806 R3 2.07402 -0.00001 0.00000 -0.00009 -0.00008 2.07394 R4 2.07037 -0.00002 -0.00001 -0.00001 -0.00001 2.07035 R5 2.89537 -0.00001 0.00000 -0.00001 -0.00001 2.89536 R6 2.07517 -0.00001 -0.00001 0.00001 -0.00000 2.07517 R7 2.07637 -0.00001 0.00000 -0.00008 -0.00008 2.07629 R8 2.07292 0.00001 -0.00000 0.00004 0.00004 2.07295 R9 2.07146 -0.00000 0.00000 -0.00000 -0.00000 2.07146 R10 2.07384 -0.00000 0.00000 -0.00003 -0.00002 2.07382 A1 1.93867 -0.00003 -0.00001 -0.00017 -0.00018 1.93849 A2 1.86092 0.00066 0.00052 0.00008 0.00060 1.86152 A3 1.89218 -0.00063 -0.00050 -0.00010 -0.00061 1.89157 A4 1.93586 0.00036 0.00030 0.00007 0.00037 1.93623 A5 1.95378 -0.00032 -0.00027 0.00010 -0.00017 1.95361 A6 1.87882 -0.00001 -0.00001 0.00002 0.00002 1.87883 A7 1.97180 -0.00001 0.00001 -0.00007 -0.00006 1.97174 A8 1.91328 0.00004 0.00006 -0.00011 -0.00006 1.91323 A9 1.90758 -0.00000 -0.00003 0.00032 0.00029 1.90787 A10 1.91844 -0.00064 -0.00054 -0.00002 -0.00056 1.91787 A11 1.89866 0.00063 0.00053 -0.00012 0.00041 1.89907 A12 1.85002 -0.00001 -0.00002 0.00001 -0.00001 1.85001 A13 1.93602 0.00000 -0.00003 0.00012 0.00009 1.93611 A14 1.94660 -0.00000 -0.00000 0.00002 0.00002 1.94662 A15 1.94292 -0.00000 0.00003 -0.00013 -0.00010 1.94282 A16 1.88082 -0.00000 0.00001 -0.00004 -0.00003 1.88079 A17 1.87570 -0.00000 0.00000 -0.00005 -0.00004 1.87565 A18 1.87869 0.00000 -0.00001 0.00007 0.00006 1.87875 D1 -0.81682 -0.00172 0.00000 0.00000 0.00000 -0.81682 D2 -2.96283 -0.00091 0.00065 0.00016 0.00081 -2.96201 D3 1.29969 -0.00092 0.00066 0.00003 0.00069 1.30038 D4 1.24953 -0.00069 0.00083 0.00004 0.00087 1.25040 D5 -0.89648 0.00012 0.00148 0.00020 0.00168 -0.89480 D6 -2.91715 0.00011 0.00149 0.00007 0.00156 -2.91559 D7 -2.93476 -0.00067 0.00085 0.00018 0.00103 -2.93373 D8 1.20242 0.00014 0.00150 0.00034 0.00184 1.20426 D9 -0.81825 0.00013 0.00151 0.00021 0.00172 -0.81653 D10 1.05559 0.00029 0.00035 -0.00004 0.00031 1.05590 D11 -3.13088 0.00029 0.00034 0.00000 0.00034 -3.13054 D12 -1.03218 0.00029 0.00035 0.00002 0.00037 -1.03182 D13 -3.08445 -0.00014 0.00002 -0.00025 -0.00022 -3.08467 D14 -0.98774 -0.00014 0.00002 -0.00020 -0.00019 -0.98793 D15 1.11096 -0.00014 0.00002 -0.00018 -0.00016 1.11080 D16 -1.06595 -0.00015 0.00001 -0.00032 -0.00031 -1.06626 D17 1.03075 -0.00015 0.00000 -0.00028 -0.00027 1.03048 D18 3.12945 -0.00015 0.00001 -0.00026 -0.00025 3.12920 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.373645D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0775 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.6227 -DE/DX = 0.0007 ! ! A3 A(1,2,10) 108.4142 -DE/DX = -0.0006 ! ! A4 A(3,2,9) 110.9169 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 111.9435 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.6482 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9756 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6229 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2962 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9184 -DE/DX = -0.0006 ! ! A11 A(4,3,11) 108.7851 -DE/DX = 0.0006 ! ! A12 A(8,3,11) 105.9984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9258 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5321 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3214 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7632 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4696 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6408 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -46.8002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,8) -169.7574 -DE/DX = -0.0009 ! ! D3 D(1,2,3,11) 74.4668 -DE/DX = -0.0009 ! ! D4 D(9,2,3,4) 71.5928 -DE/DX = -0.0007 ! ! D5 D(9,2,3,8) -51.3644 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -167.1402 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -168.1493 -DE/DX = -0.0007 ! ! D8 D(10,2,3,8) 68.8934 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -46.8824 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.4811 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.3863 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.1398 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.726 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.5934 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.6531 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.0747 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 59.0579 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 179.3044 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00608995 RMS(Int)= 0.00731768 Iteration 2 RMS(Cart)= 0.00005454 RMS(Int)= 0.00731751 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731751 Iteration 1 RMS(Cart)= 0.00379762 RMS(Int)= 0.00456478 Iteration 2 RMS(Cart)= 0.00236881 RMS(Int)= 0.00507190 Iteration 3 RMS(Cart)= 0.00147756 RMS(Int)= 0.00580748 Iteration 4 RMS(Cart)= 0.00092163 RMS(Int)= 0.00637552 Iteration 5 RMS(Cart)= 0.00057487 RMS(Int)= 0.00676124 Iteration 6 RMS(Cart)= 0.00035858 RMS(Int)= 0.00701193 Iteration 7 RMS(Cart)= 0.00022367 RMS(Int)= 0.00717179 Iteration 8 RMS(Cart)= 0.00013951 RMS(Int)= 0.00727276 Iteration 9 RMS(Cart)= 0.00008702 RMS(Int)= 0.00733622 Iteration 10 RMS(Cart)= 0.00005428 RMS(Int)= 0.00737597 Iteration 11 RMS(Cart)= 0.00003386 RMS(Int)= 0.00740084 Iteration 12 RMS(Cart)= 0.00002112 RMS(Int)= 0.00741637 Iteration 13 RMS(Cart)= 0.00001317 RMS(Int)= 0.00742608 Iteration 14 RMS(Cart)= 0.00000822 RMS(Int)= 0.00743213 Iteration 15 RMS(Cart)= 0.00000513 RMS(Int)= 0.00743591 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00743827 Iteration 17 RMS(Cart)= 0.00000199 RMS(Int)= 0.00743974 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00744066 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00744123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102016 0.902464 1.577528 2 6 0 0.006382 -0.003132 0.967434 3 6 0 1.406767 -0.608743 1.122605 4 6 0 2.519476 0.444219 1.096372 5 1 0 2.392169 1.169250 1.909674 6 1 0 3.509221 -0.013457 1.208282 7 1 0 2.516697 1.004111 0.152522 8 1 0 1.564756 -1.372788 0.349823 9 1 0 -0.152844 0.324671 -0.067779 10 1 0 -0.789927 -0.713007 1.217023 11 1 0 1.471642 -1.133747 2.085615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097301 0.000000 3 C 2.183375 1.533597 0.000000 4 C 2.704388 2.555853 1.532168 0.000000 5 H 2.530307 2.820333 2.179852 1.096967 0.000000 6 H 3.743833 3.511124 2.186783 1.096169 1.771595 7 H 2.983056 2.824942 2.185018 1.097424 1.769283 8 H 3.076062 2.164700 1.098142 2.184110 3.095109 9 H 1.744552 1.097486 2.172709 2.917333 3.331775 10 H 1.792466 1.095594 2.201193 3.507973 3.761435 11 H 2.623110 2.162314 1.098738 2.136945 2.486387 6 7 8 9 10 6 H 0.000000 7 H 1.770643 0.000000 8 H 2.523029 2.568028 0.000000 9 H 3.892735 2.763443 2.450695 0.000000 10 H 4.355700 3.874974 2.594587 1.770133 0.000000 11 H 2.485255 3.065848 1.754647 3.066439 2.458896 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4073766 8.3658028 7.4010691 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2498317108 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002113 0.000241 0.000838 Rot= 0.999999 -0.001560 -0.000251 -0.000592 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143245584 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001712675 -0.002877462 0.003830260 2 6 0.002461192 0.004322180 -0.006286130 3 6 -0.000996009 -0.000429017 0.007306004 4 6 0.000282012 -0.000385372 -0.004422977 5 1 -0.000289433 -0.000328024 -0.000002122 6 1 -0.000034614 -0.000021168 -0.000059746 7 1 0.000317856 0.000313783 -0.000034650 8 1 0.001383415 0.001068835 -0.000275437 9 1 -0.000726116 -0.000999650 -0.000890354 10 1 0.000485100 0.000672777 0.001029456 11 1 -0.001170727 -0.001336882 -0.000194304 ------------------------------------------------------------------- Cartesian Forces: Max 0.007306004 RMS 0.002304637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028375 RMS 0.001083350 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01467 0.04118 0.04255 0.04882 Eigenvalues --- 0.05121 0.05450 0.07526 0.11031 0.12408 Eigenvalues --- 0.13022 0.14154 0.15647 0.15724 0.16579 Eigenvalues --- 0.22419 0.29009 0.30716 0.33225 0.33536 Eigenvalues --- 0.33638 0.33814 0.34115 0.34225 0.34653 Eigenvalues --- 0.348741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.20735154D-04 EMin= 2.95800330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01632054 RMS(Int)= 0.00025927 Iteration 2 RMS(Cart)= 0.00025917 RMS(Int)= 0.00005857 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005857 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07360 -0.00008 0.00000 -0.00023 -0.00023 2.07337 R2 2.89808 0.00021 0.00000 0.00143 0.00143 2.89951 R3 2.07395 0.00065 0.00000 0.00010 0.00010 2.07405 R4 2.07037 -0.00055 0.00000 -0.00031 -0.00031 2.07006 R5 2.89538 -0.00001 0.00000 0.00012 0.00012 2.89549 R6 2.07519 -0.00035 0.00000 -0.00028 -0.00028 2.07491 R7 2.07631 0.00040 0.00000 0.00005 0.00005 2.07636 R8 2.07297 -0.00018 0.00000 -0.00017 -0.00017 2.07280 R9 2.07146 -0.00003 0.00000 0.00002 0.00002 2.07148 R10 2.07383 0.00019 0.00000 0.00010 0.00010 2.07393 A1 1.93891 0.00008 0.00000 0.00011 -0.00005 1.93886 A2 1.83756 0.00171 0.00000 0.01994 0.01980 1.85736 A3 1.91376 -0.00157 0.00000 -0.01913 -0.01928 1.89447 A4 1.92396 0.00111 0.00000 0.01160 0.01155 1.93551 A5 1.96576 -0.00107 0.00000 -0.01009 -0.01015 1.95561 A6 1.87860 -0.00007 0.00000 -0.00046 -0.00041 1.87818 A7 1.97146 -0.00011 0.00000 0.00079 0.00070 1.97216 A8 1.91232 0.00103 0.00000 0.00225 0.00216 1.91447 A9 1.90847 -0.00077 0.00000 -0.00088 -0.00099 1.90748 A10 1.94080 -0.00238 0.00000 -0.02075 -0.02072 1.92008 A11 1.87602 0.00239 0.00000 0.01991 0.01993 1.89595 A12 1.85026 -0.00012 0.00000 -0.00085 -0.00073 1.84953 A13 1.93612 -0.00068 0.00000 -0.00092 -0.00092 1.93520 A14 1.94662 -0.00005 0.00000 -0.00003 -0.00003 1.94659 A15 1.94283 0.00072 0.00000 0.00086 0.00086 1.94369 A16 1.88079 0.00026 0.00000 0.00030 0.00030 1.88109 A17 1.87566 0.00000 0.00000 0.00009 0.00009 1.87574 A18 1.87875 -0.00024 0.00000 -0.00030 -0.00030 1.87845 D1 -0.75399 -0.00403 0.00000 0.00000 0.00000 -0.75399 D2 -2.92808 -0.00161 0.00000 0.02480 0.02482 -2.90326 D3 1.33419 -0.00161 0.00000 0.02505 0.02505 1.35924 D4 1.27608 -0.00120 0.00000 0.03168 0.03173 1.30781 D5 -0.89801 0.00121 0.00000 0.05649 0.05655 -0.84146 D6 -2.91892 0.00122 0.00000 0.05674 0.05678 -2.86215 D7 -2.90867 -0.00123 0.00000 0.03243 0.03238 -2.87629 D8 1.20043 0.00118 0.00000 0.05724 0.05720 1.25763 D9 -0.82049 0.00119 0.00000 0.05749 0.05743 -0.76306 D10 1.04548 0.00047 0.00000 0.01275 0.01275 1.05823 D11 -3.14096 0.00029 0.00000 0.01249 0.01249 -3.12847 D12 -1.04224 0.00045 0.00000 0.01268 0.01268 -1.02956 D13 -3.07924 -0.00009 0.00000 0.00038 0.00044 -3.07879 D14 -0.98249 -0.00027 0.00000 0.00012 0.00018 -0.98231 D15 1.11623 -0.00012 0.00000 0.00031 0.00037 1.11660 D16 -1.06128 -0.00012 0.00000 -0.00017 -0.00024 -1.06152 D17 1.03546 -0.00030 0.00000 -0.00044 -0.00050 1.03496 D18 3.13418 -0.00014 0.00000 -0.00024 -0.00031 3.13387 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.049578 0.001800 NO RMS Displacement 0.016304 0.001200 NO Predicted change in Energy=-1.633398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102553 0.909988 1.566162 2 6 0 0.007151 0.001523 0.960799 3 6 0 1.406460 -0.605982 1.125460 4 6 0 2.521818 0.444278 1.099800 5 1 0 2.398774 1.165227 1.917254 6 1 0 3.510791 -0.016470 1.205900 7 1 0 2.517553 1.009123 0.158851 8 1 0 1.578609 -1.356134 0.342372 9 1 0 -0.170269 0.299345 -0.080554 10 1 0 -0.782794 -0.702871 1.243259 11 1 0 1.456781 -1.148186 2.079799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097181 0.000000 3 C 2.183919 1.534354 0.000000 4 C 2.705865 2.557128 1.532230 0.000000 5 H 2.538710 2.826459 2.179175 1.096877 0.000000 6 H 3.747581 3.512249 2.186825 1.096181 1.771726 7 H 2.975787 2.821435 2.185732 1.097476 1.769310 8 H 3.075594 2.166833 1.097994 2.169060 3.083859 9 H 1.757596 1.097539 2.181780 2.943056 3.367635 10 H 1.779974 1.095431 2.194561 3.500999 3.750524 11 H 2.632760 2.162272 1.098763 2.151893 2.503129 6 7 8 9 10 6 H 0.000000 7 H 1.770502 0.000000 8 H 2.504737 2.551419 0.000000 9 H 3.912149 2.790248 2.445006 0.000000 10 H 4.348266 3.872874 2.610474 1.769776 0.000000 11 H 2.502687 3.077217 1.754064 3.067534 2.431830 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4150809 8.3504716 7.3952740 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2239269960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.23D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004471 0.003486 -0.004358 Rot= 1.000000 0.000293 0.000849 0.000393 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143410353 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000939264 -0.001594474 0.002218248 2 6 0.001201636 0.001959612 -0.003663201 3 6 -0.000422198 -0.000139097 0.003533040 4 6 0.000153454 -0.000228050 -0.002090694 5 1 0.000000198 0.000008171 0.000005153 6 1 -0.000003056 0.000000092 0.000005796 7 1 -0.000005513 -0.000000161 0.000005480 8 1 0.000029031 0.000030679 -0.000013606 9 1 -0.000021900 -0.000039424 -0.000003975 10 1 0.000003762 0.000032846 0.000033431 11 1 0.000003848 -0.000030193 -0.000029672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663201 RMS 0.001157099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103192 RMS 0.000505837 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.3673D+00 4.0923D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01451 0.04128 0.04237 0.04882 Eigenvalues --- 0.05116 0.05449 0.07526 0.11042 0.12402 Eigenvalues --- 0.13024 0.14159 0.15648 0.15756 0.16596 Eigenvalues --- 0.22406 0.29001 0.30729 0.33223 0.33535 Eigenvalues --- 0.33637 0.33820 0.34116 0.34225 0.34653 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.48570596D-08 EMin= 2.95892901D-03 Quartic linear search produced a step of 0.02979. Iteration 1 RMS(Cart)= 0.00052605 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 -0.00000 -0.00001 0.00001 0.00000 2.07337 R2 2.89951 0.00007 0.00004 0.00023 0.00028 2.89978 R3 2.07405 -0.00000 0.00000 -0.00009 -0.00009 2.07396 R4 2.07006 -0.00002 -0.00001 -0.00000 -0.00001 2.07005 R5 2.89549 -0.00001 0.00000 -0.00002 -0.00002 2.89548 R6 2.07491 -0.00001 -0.00001 0.00001 0.00001 2.07491 R7 2.07636 -0.00001 0.00000 -0.00008 -0.00008 2.07628 R8 2.07280 0.00001 -0.00001 0.00004 0.00004 2.07284 R9 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 R10 2.07393 -0.00000 0.00000 -0.00003 -0.00002 2.07391 A1 1.93886 -0.00003 -0.00000 -0.00020 -0.00021 1.93865 A2 1.85736 0.00081 0.00059 0.00012 0.00070 1.85806 A3 1.89447 -0.00076 -0.00057 -0.00010 -0.00068 1.89379 A4 1.93551 0.00043 0.00034 0.00005 0.00039 1.93590 A5 1.95561 -0.00039 -0.00030 0.00009 -0.00022 1.95540 A6 1.87818 -0.00001 -0.00001 0.00006 0.00005 1.87823 A7 1.97216 -0.00001 0.00002 -0.00007 -0.00005 1.97211 A8 1.91447 0.00004 0.00006 -0.00016 -0.00009 1.91438 A9 1.90748 -0.00001 -0.00003 0.00034 0.00031 1.90779 A10 1.92008 -0.00078 -0.00062 -0.00001 -0.00062 1.91946 A11 1.89595 0.00078 0.00059 -0.00011 0.00048 1.89643 A12 1.84953 -0.00001 -0.00002 0.00001 -0.00000 1.84952 A13 1.93520 0.00000 -0.00003 0.00015 0.00012 1.93532 A14 1.94659 -0.00000 -0.00000 0.00002 0.00002 1.94661 A15 1.94369 -0.00000 0.00003 -0.00015 -0.00012 1.94357 A16 1.88109 -0.00000 0.00001 -0.00005 -0.00004 1.88105 A17 1.87574 -0.00000 0.00000 -0.00005 -0.00005 1.87570 A18 1.87845 0.00001 -0.00001 0.00008 0.00007 1.87852 D1 -0.75399 -0.00210 0.00000 0.00000 0.00000 -0.75398 D2 -2.90326 -0.00112 0.00074 0.00017 0.00091 -2.90234 D3 1.35924 -0.00113 0.00075 0.00005 0.00080 1.36004 D4 1.30781 -0.00084 0.00095 0.00005 0.00099 1.30880 D5 -0.84146 0.00014 0.00168 0.00022 0.00191 -0.83955 D6 -2.86215 0.00013 0.00169 0.00010 0.00179 -2.86036 D7 -2.87629 -0.00082 0.00096 0.00021 0.00118 -2.87511 D8 1.25763 0.00016 0.00170 0.00039 0.00209 1.25972 D9 -0.76306 0.00015 0.00171 0.00026 0.00197 -0.76109 D10 1.05823 0.00035 0.00038 -0.00013 0.00025 1.05848 D11 -3.12847 0.00035 0.00037 -0.00009 0.00029 -3.12818 D12 -1.02956 0.00036 0.00038 -0.00007 0.00031 -1.02925 D13 -3.07879 -0.00018 0.00001 -0.00039 -0.00038 -3.07917 D14 -0.98231 -0.00018 0.00001 -0.00034 -0.00034 -0.98265 D15 1.11660 -0.00017 0.00001 -0.00033 -0.00032 1.11628 D16 -1.06152 -0.00018 -0.00001 -0.00044 -0.00045 -1.06197 D17 1.03496 -0.00018 -0.00001 -0.00039 -0.00041 1.03455 D18 3.13387 -0.00018 -0.00001 -0.00038 -0.00039 3.13348 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.666162D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0954 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R6 R(3,8) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.0885 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.4187 -DE/DX = 0.0008 ! ! A3 A(1,2,10) 108.5454 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 110.8968 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 112.0483 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.612 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.9964 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.6913 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2905 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0125 -DE/DX = -0.0008 ! ! A11 A(4,3,11) 108.6299 -DE/DX = 0.0008 ! ! A12 A(8,3,11) 105.9701 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8785 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5314 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3652 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7785 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4723 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6272 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -43.2002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,8) -166.3443 -DE/DX = -0.0011 ! ! D3 D(1,2,3,11) 77.8788 -DE/DX = -0.0011 ! ! D4 D(9,2,3,4) 74.9321 -DE/DX = -0.0008 ! ! D5 D(9,2,3,8) -48.212 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -163.9889 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -164.7991 -DE/DX = -0.0008 ! ! D8 D(10,2,3,8) 72.0569 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -43.7201 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6323 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2482 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9895 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.4018 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.2824 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 63.9764 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.8205 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.299 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.5577 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00607110 RMS(Int)= 0.00731729 Iteration 2 RMS(Cart)= 0.00005477 RMS(Int)= 0.00731712 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00731712 Iteration 1 RMS(Cart)= 0.00378522 RMS(Int)= 0.00456385 Iteration 2 RMS(Cart)= 0.00236070 RMS(Int)= 0.00507091 Iteration 3 RMS(Cart)= 0.00147227 RMS(Int)= 0.00580628 Iteration 4 RMS(Cart)= 0.00091820 RMS(Int)= 0.00637405 Iteration 5 RMS(Cart)= 0.00057264 RMS(Int)= 0.00675953 Iteration 6 RMS(Cart)= 0.00035714 RMS(Int)= 0.00701002 Iteration 7 RMS(Cart)= 0.00022273 RMS(Int)= 0.00716973 Iteration 8 RMS(Cart)= 0.00013891 RMS(Int)= 0.00727059 Iteration 9 RMS(Cart)= 0.00008663 RMS(Int)= 0.00733396 Iteration 10 RMS(Cart)= 0.00005403 RMS(Int)= 0.00737366 Iteration 11 RMS(Cart)= 0.00003370 RMS(Int)= 0.00739849 Iteration 12 RMS(Cart)= 0.00002102 RMS(Int)= 0.00741400 Iteration 13 RMS(Cart)= 0.00001311 RMS(Int)= 0.00742368 Iteration 14 RMS(Cart)= 0.00000817 RMS(Int)= 0.00742973 Iteration 15 RMS(Cart)= 0.00000510 RMS(Int)= 0.00743350 Iteration 16 RMS(Cart)= 0.00000318 RMS(Int)= 0.00743585 Iteration 17 RMS(Cart)= 0.00000198 RMS(Int)= 0.00743732 Iteration 18 RMS(Cart)= 0.00000124 RMS(Int)= 0.00743823 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00743880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.084641 0.928128 1.538231 2 6 0 0.005804 -0.003531 0.965676 3 6 0 1.407715 -0.609529 1.114422 4 6 0 2.519268 0.445023 1.104715 5 1 0 2.390675 1.156344 1.929753 6 1 0 3.509551 -0.013262 1.209240 7 1 0 2.516221 1.020382 0.170160 8 1 0 1.567895 -1.364786 0.333690 9 1 0 -0.174256 0.284071 -0.078051 10 1 0 -0.788841 -0.697822 1.259743 11 1 0 1.472930 -1.145179 2.071522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097263 0.000000 3 C 2.184291 1.534507 0.000000 4 C 2.683593 2.556958 1.532229 0.000000 5 H 2.516457 2.821766 2.179285 1.096905 0.000000 6 H 3.729968 3.512216 2.186833 1.096180 1.771723 7 H 2.940172 2.825498 2.185641 1.097470 1.769297 8 H 3.072336 2.166230 1.098005 2.185178 3.095235 9 H 1.742185 1.097498 2.173280 2.946169 3.372092 10 H 1.793646 1.095435 2.203128 3.503387 3.741145 11 H 2.647456 2.163033 1.098732 2.135013 2.481806 6 7 8 9 10 6 H 0.000000 7 H 1.770540 0.000000 8 H 2.522545 2.571982 0.000000 9 H 3.913561 2.800434 2.433793 0.000000 10 H 4.352855 3.881089 2.618515 1.769610 0.000000 11 H 2.484470 3.064847 1.754225 3.062129 2.444324 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4082885 8.3597090 7.3952792 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2348228044 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002122 0.000623 0.001087 Rot= 0.999999 -0.001564 -0.000273 -0.000562 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142872980 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001807059 -0.002961960 0.004381911 2 6 0.002545305 0.004430995 -0.007155970 3 6 -0.001039275 -0.000477502 0.007957815 4 6 0.000340816 -0.000350707 -0.004774945 5 1 -0.000288109 -0.000329795 -0.000009425 6 1 -0.000029619 -0.000017999 -0.000059823 7 1 0.000316759 0.000310228 -0.000029091 8 1 0.001387017 0.001075252 -0.000257195 9 1 -0.000756876 -0.001043744 -0.000833682 10 1 0.000504850 0.000710867 0.000997709 11 1 -0.001173809 -0.001345636 -0.000217304 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957815 RMS 0.002505286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391858 RMS 0.001162774 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01450 0.04115 0.04256 0.04881 Eigenvalues --- 0.05121 0.05448 0.07526 0.11031 0.12408 Eigenvalues --- 0.13023 0.14153 0.15655 0.15720 0.16594 Eigenvalues --- 0.22414 0.29005 0.30712 0.33224 0.33536 Eigenvalues --- 0.33638 0.33818 0.34116 0.34225 0.34653 Eigenvalues --- 0.348741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27965797D-04 EMin= 2.95901881D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01653447 RMS(Int)= 0.00026751 Iteration 2 RMS(Cart)= 0.00026786 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006063 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07353 -0.00008 0.00000 -0.00025 -0.00025 2.07327 R2 2.89980 0.00026 0.00000 0.00179 0.00179 2.90159 R3 2.07397 0.00064 0.00000 0.00004 0.00004 2.07401 R4 2.07007 -0.00055 0.00000 -0.00030 -0.00030 2.06977 R5 2.89549 0.00001 0.00000 0.00015 0.00015 2.89564 R6 2.07493 -0.00035 0.00000 -0.00030 -0.00030 2.07463 R7 2.07630 0.00040 0.00000 -0.00000 -0.00000 2.07630 R8 2.07285 -0.00019 0.00000 -0.00016 -0.00016 2.07269 R9 2.07148 -0.00002 0.00000 0.00003 0.00003 2.07151 R10 2.07392 0.00019 0.00000 0.00008 0.00008 2.07400 A1 1.93910 0.00010 0.00000 0.00027 0.00010 1.93921 A2 1.83404 0.00185 0.00000 0.02031 0.02016 1.85419 A3 1.91588 -0.00171 0.00000 -0.01957 -0.01973 1.89615 A4 1.92363 0.00118 0.00000 0.01188 0.01182 1.93545 A5 1.96754 -0.00115 0.00000 -0.01018 -0.01024 1.95729 A6 1.87797 -0.00007 0.00000 -0.00057 -0.00052 1.87745 A7 1.97181 -0.00007 0.00000 0.00093 0.00084 1.97265 A8 1.91345 0.00102 0.00000 0.00229 0.00219 1.91565 A9 1.90836 -0.00079 0.00000 -0.00072 -0.00083 1.90753 A10 1.94236 -0.00253 0.00000 -0.02111 -0.02108 1.92128 A11 1.87338 0.00252 0.00000 0.02008 0.02010 1.89348 A12 1.84980 -0.00012 0.00000 -0.00095 -0.00083 1.84896 A13 1.93532 -0.00068 0.00000 -0.00083 -0.00083 1.93449 A14 1.94660 -0.00005 0.00000 -0.00002 -0.00002 1.94659 A15 1.94357 0.00071 0.00000 0.00075 0.00075 1.94432 A16 1.88105 0.00025 0.00000 0.00028 0.00028 1.88133 A17 1.87570 0.00000 0.00000 0.00009 0.00009 1.87579 A18 1.87852 -0.00024 0.00000 -0.00026 -0.00026 1.87826 D1 -0.69116 -0.00439 0.00000 0.00000 0.00000 -0.69116 D2 -2.86839 -0.00182 0.00000 0.02519 0.02520 -2.84319 D3 1.39385 -0.00180 0.00000 0.02545 0.02544 1.41930 D4 1.33450 -0.00134 0.00000 0.03233 0.03238 1.36688 D5 -0.84274 0.00123 0.00000 0.05751 0.05758 -0.78516 D6 -2.86367 0.00125 0.00000 0.05778 0.05782 -2.80585 D7 -2.85009 -0.00137 0.00000 0.03309 0.03304 -2.81705 D8 1.25586 0.00120 0.00000 0.05828 0.05824 1.31410 D9 -0.76508 0.00122 0.00000 0.05854 0.05848 -0.70660 D10 1.04805 0.00052 0.00000 0.01229 0.01229 1.06034 D11 -3.13861 0.00035 0.00000 0.01207 0.01207 -3.12654 D12 -1.03968 0.00050 0.00000 0.01223 0.01224 -1.02745 D13 -3.07371 -0.00012 0.00000 -0.00028 -0.00022 -3.07392 D14 -0.97719 -0.00030 0.00000 -0.00050 -0.00044 -0.97762 D15 1.12174 -0.00015 0.00000 -0.00033 -0.00027 1.12147 D16 -1.05701 -0.00015 0.00000 -0.00099 -0.00105 -1.05806 D17 1.03951 -0.00033 0.00000 -0.00121 -0.00128 1.03824 D18 3.13844 -0.00017 0.00000 -0.00104 -0.00111 3.13733 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.049163 0.001800 NO RMS Displacement 0.016517 0.001200 NO Predicted change in Energy=-1.671213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085477 0.935302 1.526457 2 6 0 0.006397 0.000992 0.958728 3 6 0 1.407481 -0.606855 1.117190 4 6 0 2.521659 0.445047 1.108230 5 1 0 2.396966 1.152538 1.937036 6 1 0 3.511155 -0.016136 1.207499 7 1 0 2.517451 1.024947 0.176441 8 1 0 1.582230 -1.347785 0.326145 9 1 0 -0.192462 0.258059 -0.089565 10 1 0 -0.781214 -0.686285 1.285759 11 1 0 1.458135 -1.159985 2.065182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097129 0.000000 3 C 2.185102 1.535456 0.000000 4 C 2.685595 2.558531 1.532309 0.000000 5 H 2.525527 2.828067 2.178690 1.096819 0.000000 6 H 3.733997 3.513618 2.186904 1.096196 1.771847 7 H 2.933567 2.822384 2.186280 1.097512 1.769320 8 H 3.071560 2.168551 1.097847 2.169892 3.083891 9 H 1.755457 1.097519 2.182694 2.972563 3.407688 10 H 1.780879 1.095276 2.196613 3.495769 3.729109 11 H 2.657667 2.163251 1.098730 2.150109 2.499118 6 7 8 9 10 6 H 0.000000 7 H 1.770419 0.000000 8 H 2.504162 2.554781 0.000000 9 H 3.933743 2.828870 2.429214 0.000000 10 H 4.345073 3.878156 2.635205 1.769161 0.000000 11 H 2.501780 3.076268 1.753545 3.062394 2.417970 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4160756 8.3428058 7.3882987 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2052351155 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.21D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004565 0.003390 -0.004613 Rot= 0.999999 0.000286 0.000878 0.000387 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.143041876 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001028220 -0.001717878 0.002656647 2 6 0.001328463 0.002114647 -0.004341109 3 6 -0.000484873 -0.000167909 0.004091828 4 6 0.000179079 -0.000224044 -0.002408073 5 1 0.000000748 0.000009146 0.000005562 6 1 -0.000003783 0.000000084 0.000006971 7 1 -0.000005886 -0.000000918 0.000005474 8 1 0.000027682 0.000033216 -0.000017559 9 1 -0.000020635 -0.000044263 -0.000006134 10 1 0.000006520 0.000032868 0.000037207 11 1 0.000000904 -0.000034949 -0.000030815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341109 RMS 0.001337624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421995 RMS 0.000582344 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 90 out of 101 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= -1.69D-04 DEPred=-1.67D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.3673D+00 4.1616D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01429 0.04127 0.04239 0.04881 Eigenvalues --- 0.05116 0.05447 0.07527 0.11045 0.12403 Eigenvalues --- 0.13025 0.14160 0.15660 0.15753 0.16611 Eigenvalues --- 0.22403 0.28997 0.30725 0.33223 0.33535 Eigenvalues --- 0.33638 0.33823 0.34116 0.34225 0.34653 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.44908482D-08 EMin= 2.95978420D-03 Quartic linear search produced a step of 0.03286. Iteration 1 RMS(Cart)= 0.00059007 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07327 -0.00000 -0.00001 0.00001 0.00000 2.07328 R2 2.90159 0.00006 0.00006 0.00021 0.00027 2.90186 R3 2.07401 -0.00000 0.00000 -0.00009 -0.00009 2.07392 R4 2.06977 -0.00001 -0.00001 0.00001 -0.00000 2.06977 R5 2.89564 -0.00001 0.00000 -0.00003 -0.00002 2.89562 R6 2.07463 -0.00001 -0.00001 0.00002 0.00001 2.07464 R7 2.07630 -0.00001 -0.00000 -0.00008 -0.00008 2.07622 R8 2.07269 0.00001 -0.00001 0.00005 0.00004 2.07273 R9 2.07151 -0.00000 0.00000 -0.00000 -0.00000 2.07151 R10 2.07400 -0.00001 0.00000 -0.00003 -0.00003 2.07397 A1 1.93921 -0.00004 0.00000 -0.00023 -0.00023 1.93897 A2 1.85419 0.00094 0.00066 0.00015 0.00081 1.85500 A3 1.89615 -0.00087 -0.00065 -0.00009 -0.00074 1.89541 A4 1.93545 0.00049 0.00039 0.00003 0.00041 1.93587 A5 1.95729 -0.00046 -0.00034 0.00007 -0.00027 1.95703 A6 1.87745 -0.00000 -0.00002 0.00009 0.00007 1.87753 A7 1.97265 -0.00001 0.00003 -0.00008 -0.00005 1.97260 A8 1.91565 0.00005 0.00007 -0.00021 -0.00014 1.91551 A9 1.90753 -0.00001 -0.00003 0.00036 0.00033 1.90786 A10 1.92128 -0.00089 -0.00069 0.00001 -0.00068 1.92060 A11 1.89348 0.00090 0.00066 -0.00010 0.00056 1.89405 A12 1.84896 -0.00001 -0.00003 0.00002 -0.00000 1.84896 A13 1.93449 0.00001 -0.00003 0.00018 0.00015 1.93464 A14 1.94659 -0.00000 -0.00000 0.00001 0.00001 1.94660 A15 1.94432 -0.00000 0.00002 -0.00017 -0.00015 1.94417 A16 1.88133 -0.00000 0.00001 -0.00006 -0.00005 1.88128 A17 1.87579 -0.00000 0.00000 -0.00005 -0.00005 1.87574 A18 1.87826 0.00001 -0.00001 0.00009 0.00008 1.87833 D1 -0.69116 -0.00242 0.00000 0.00000 0.00000 -0.69115 D2 -2.84319 -0.00129 0.00083 0.00019 0.00102 -2.84217 D3 1.41930 -0.00130 0.00084 0.00008 0.00092 1.42021 D4 1.36688 -0.00097 0.00106 0.00005 0.00112 1.36800 D5 -0.78516 0.00016 0.00189 0.00025 0.00214 -0.78301 D6 -2.80585 0.00015 0.00190 0.00013 0.00204 -2.80382 D7 -2.81705 -0.00095 0.00109 0.00023 0.00132 -2.81573 D8 1.31410 0.00018 0.00191 0.00043 0.00234 1.31644 D9 -0.70660 0.00018 0.00192 0.00031 0.00223 -0.70436 D10 1.06034 0.00041 0.00040 -0.00024 0.00017 1.06051 D11 -3.12654 0.00041 0.00040 -0.00018 0.00022 -3.12633 D12 -1.02745 0.00041 0.00040 -0.00018 0.00023 -1.02722 D13 -3.07392 -0.00021 -0.00001 -0.00055 -0.00056 -3.07448 D14 -0.97762 -0.00021 -0.00001 -0.00049 -0.00051 -0.97813 D15 1.12147 -0.00020 -0.00001 -0.00049 -0.00050 1.12098 D16 -1.05806 -0.00020 -0.00003 -0.00057 -0.00061 -1.05867 D17 1.03824 -0.00020 -0.00004 -0.00052 -0.00056 1.03768 D18 3.13733 -0.00020 -0.00004 -0.00051 -0.00055 3.13678 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.003598D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0001 ! ! R3 R(2,9) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1083 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.2375 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.6415 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 110.8934 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.1446 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.5701 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0247 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.7585 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.2934 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0811 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.4886 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.9377 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8379 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5312 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4013 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7923 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4747 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6162 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -39.6003 -DE/DX = -0.0024 ! ! D2 D(1,2,3,8) -162.903 -DE/DX = -0.0013 ! ! D3 D(1,2,3,11) 81.3197 -DE/DX = -0.0013 ! ! D4 D(9,2,3,4) 78.3165 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) -44.9862 -DE/DX = 0.0002 ! ! D6 D(9,2,3,11) -160.7635 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) -161.405 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) 75.2923 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -40.4851 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7531 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.1378 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.8685 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -176.1227 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.0136 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.2557 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.6225 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.4866 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7559 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00605240 RMS(Int)= 0.00731677 Iteration 2 RMS(Cart)= 0.00005500 RMS(Int)= 0.00731660 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731660 Iteration 1 RMS(Cart)= 0.00377283 RMS(Int)= 0.00456269 Iteration 2 RMS(Cart)= 0.00235254 RMS(Int)= 0.00506969 Iteration 3 RMS(Cart)= 0.00146691 RMS(Int)= 0.00580480 Iteration 4 RMS(Cart)= 0.00091469 RMS(Int)= 0.00637224 Iteration 5 RMS(Cart)= 0.00057035 RMS(Int)= 0.00675743 Iteration 6 RMS(Cart)= 0.00035564 RMS(Int)= 0.00700767 Iteration 7 RMS(Cart)= 0.00022176 RMS(Int)= 0.00716719 Iteration 8 RMS(Cart)= 0.00013828 RMS(Int)= 0.00726792 Iteration 9 RMS(Cart)= 0.00008623 RMS(Int)= 0.00733120 Iteration 10 RMS(Cart)= 0.00005377 RMS(Int)= 0.00737083 Iteration 11 RMS(Cart)= 0.00003353 RMS(Int)= 0.00739561 Iteration 12 RMS(Cart)= 0.00002091 RMS(Int)= 0.00741109 Iteration 13 RMS(Cart)= 0.00001304 RMS(Int)= 0.00742075 Iteration 14 RMS(Cart)= 0.00000813 RMS(Int)= 0.00742678 Iteration 15 RMS(Cart)= 0.00000507 RMS(Int)= 0.00743054 Iteration 16 RMS(Cart)= 0.00000316 RMS(Int)= 0.00743288 Iteration 17 RMS(Cart)= 0.00000197 RMS(Int)= 0.00743435 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00743526 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00743583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068570 0.952241 1.497414 2 6 0 0.005121 -0.003682 0.963884 3 6 0 1.408733 -0.610066 1.106197 4 6 0 2.519257 0.445703 1.113180 5 1 0 2.389235 1.143449 1.949435 6 1 0 3.509998 -0.013152 1.210798 7 1 0 2.516237 1.036027 0.187964 8 1 0 1.571290 -1.356000 0.317237 9 1 0 -0.196740 0.242891 -0.086310 10 1 0 -0.786513 -0.680717 1.302388 11 1 0 1.474273 -1.156854 2.056915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097211 0.000000 3 C 2.185470 1.535605 0.000000 4 C 2.664783 2.558343 1.532306 0.000000 5 H 2.506330 2.823335 2.178819 1.096849 0.000000 6 H 3.717564 3.513577 2.186907 1.096195 1.771840 7 H 2.898777 2.826438 2.186170 1.097505 1.769307 8 H 3.067562 2.167903 1.097861 2.185932 3.095214 9 H 1.740054 1.097477 2.174202 2.975996 3.412115 10 H 1.794443 1.095283 2.205128 3.497533 3.719089 11 H 2.672393 2.164008 1.098698 2.133264 2.477923 6 7 8 9 10 6 H 0.000000 7 H 1.770460 0.000000 8 H 2.521960 2.575156 0.000000 9 H 3.935474 2.839812 2.417692 0.000000 10 H 4.349027 3.885525 2.643060 1.769002 0.000000 11 H 2.483575 3.063885 1.753725 3.056957 2.430467 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4104085 8.3515837 7.3882422 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2158693219 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002121 0.001016 0.001320 Rot= 0.999999 -0.001567 -0.000294 -0.000531 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142453713 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001851127 -0.002961975 0.004881855 2 6 0.002571437 0.004435033 -0.007940518 3 6 -0.001067169 -0.000524725 0.008507943 4 6 0.000393616 -0.000301575 -0.005062887 5 1 -0.000286958 -0.000330291 -0.000016507 6 1 -0.000024678 -0.000014688 -0.000059007 7 1 0.000315132 0.000306254 -0.000023419 8 1 0.001390679 0.001083260 -0.000239883 9 1 -0.000786992 -0.001086815 -0.000772441 10 1 0.000525289 0.000748879 0.000966097 11 1 -0.001179228 -0.001353356 -0.000241233 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507943 RMS 0.002674494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004690919 RMS 0.001229171 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01428 0.04113 0.04257 0.04881 Eigenvalues --- 0.05122 0.05446 0.07527 0.11034 0.12409 Eigenvalues --- 0.13023 0.14153 0.15667 0.15716 0.16609 Eigenvalues --- 0.22411 0.29001 0.30707 0.33224 0.33535 Eigenvalues --- 0.33639 0.33821 0.34116 0.34226 0.34653 Eigenvalues --- 0.348741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.36718352D-04 EMin= 2.95989165D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01680102 RMS(Int)= 0.00027784 Iteration 2 RMS(Cart)= 0.00027858 RMS(Int)= 0.00006322 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006322 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07343 -0.00008 0.00000 -0.00028 -0.00028 2.07315 R2 2.90187 0.00029 0.00000 0.00212 0.00212 2.90399 R3 2.07393 0.00064 0.00000 -0.00003 -0.00003 2.07390 R4 2.06978 -0.00054 0.00000 -0.00028 -0.00028 2.06950 R5 2.89564 0.00003 0.00000 0.00018 0.00018 2.89582 R6 2.07466 -0.00036 0.00000 -0.00031 -0.00031 2.07435 R7 2.07624 0.00039 0.00000 -0.00006 -0.00006 2.07618 R8 2.07274 -0.00019 0.00000 -0.00015 -0.00015 2.07260 R9 2.07151 -0.00002 0.00000 0.00004 0.00004 2.07155 R10 2.07398 0.00018 0.00000 0.00006 0.00006 2.07404 A1 1.93945 0.00012 0.00000 0.00039 0.00022 1.93967 A2 1.83094 0.00196 0.00000 0.02076 0.02060 1.85154 A3 1.91741 -0.00182 0.00000 -0.02009 -0.02025 1.89716 A4 1.92359 0.00125 0.00000 0.01218 0.01213 1.93572 A5 1.96916 -0.00121 0.00000 -0.01032 -0.01038 1.95877 A6 1.87725 -0.00007 0.00000 -0.00065 -0.00061 1.87664 A7 1.97229 -0.00003 0.00000 0.00106 0.00096 1.97325 A8 1.91457 0.00102 0.00000 0.00230 0.00220 1.91677 A9 1.90841 -0.00081 0.00000 -0.00056 -0.00068 1.90773 A10 1.94347 -0.00265 0.00000 -0.02152 -0.02149 1.92198 A11 1.87101 0.00262 0.00000 0.02033 0.02034 1.89135 A12 1.84925 -0.00012 0.00000 -0.00103 -0.00091 1.84834 A13 1.93464 -0.00068 0.00000 -0.00072 -0.00072 1.93392 A14 1.94660 -0.00004 0.00000 -0.00000 -0.00000 1.94659 A15 1.94418 0.00070 0.00000 0.00061 0.00061 1.94478 A16 1.88128 0.00025 0.00000 0.00025 0.00025 1.88153 A17 1.87574 0.00001 0.00000 0.00008 0.00008 1.87582 A18 1.87833 -0.00024 0.00000 -0.00021 -0.00021 1.87812 D1 -0.62832 -0.00469 0.00000 0.00000 -0.00000 -0.62832 D2 -2.80822 -0.00198 0.00000 0.02566 0.02568 -2.78254 D3 1.45403 -0.00195 0.00000 0.02593 0.02593 1.47995 D4 1.39371 -0.00146 0.00000 0.03311 0.03316 1.42687 D5 -0.78618 0.00125 0.00000 0.05877 0.05884 -0.72734 D6 -2.80712 0.00128 0.00000 0.05904 0.05908 -2.74804 D7 -2.79074 -0.00148 0.00000 0.03389 0.03384 -2.75690 D8 1.31255 0.00122 0.00000 0.05956 0.05952 1.37207 D9 -0.70839 0.00125 0.00000 0.05983 0.05976 -0.64863 D10 1.05008 0.00057 0.00000 0.01172 0.01172 1.06179 D11 -3.13676 0.00040 0.00000 0.01155 0.01155 -3.12521 D12 -1.03766 0.00055 0.00000 0.01169 0.01169 -1.02597 D13 -3.06899 -0.00015 0.00000 -0.00114 -0.00107 -3.07006 D14 -0.97264 -0.00032 0.00000 -0.00131 -0.00124 -0.97388 D15 1.12646 -0.00017 0.00000 -0.00116 -0.00110 1.12536 D16 -1.05373 -0.00018 0.00000 -0.00196 -0.00203 -1.05576 D17 1.04262 -0.00035 0.00000 -0.00213 -0.00220 1.04042 D18 -3.14147 -0.00020 0.00000 -0.00199 -0.00205 3.13966 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.050505 0.001800 NO RMS Displacement 0.016783 0.001200 NO Predicted change in Energy=-1.717118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069639 0.959044 1.485260 2 6 0 0.005560 0.000699 0.956611 3 6 0 1.408571 -0.607496 1.108868 4 6 0 2.521668 0.445690 1.116796 5 1 0 2.395124 1.139935 1.956388 6 1 0 3.511613 -0.015877 1.209813 7 1 0 2.517844 1.040080 0.194152 8 1 0 1.586118 -1.338567 0.309524 9 1 0 -0.215739 0.216166 -0.096492 10 1 0 -0.778310 -0.667715 1.328209 11 1 0 1.459512 -1.172119 2.049971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097065 0.000000 3 C 2.186510 1.536725 0.000000 4 C 2.667240 2.560171 1.532399 0.000000 5 H 2.515897 2.829740 2.178323 1.096770 0.000000 6 H 3.721789 3.515224 2.187005 1.096216 1.771955 7 H 2.892853 2.823691 2.186710 1.097536 1.769324 8 H 3.066416 2.170373 1.097697 2.170372 3.083768 9 H 1.753611 1.097462 2.183963 3.003022 3.447357 10 H 1.781355 1.095133 2.198678 3.489157 3.705791 11 H 2.683106 2.164467 1.098667 2.148557 2.495940 6 7 8 9 10 6 H 0.000000 7 H 1.770364 0.000000 8 H 2.503510 2.557223 0.000000 9 H 3.956442 2.869806 2.414277 0.000000 10 H 4.340778 3.881660 2.660505 1.768475 0.000000 11 H 2.500776 3.075379 1.752967 3.056322 2.404831 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4181630 8.3334124 7.3802498 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1831862826 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004664 0.003285 -0.004881 Rot= 0.999999 0.000277 0.000909 0.000379 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142627564 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001069345 -0.001757826 0.003030460 2 6 0.001396387 0.002170564 -0.004910404 3 6 -0.000530818 -0.000194807 0.004533739 4 6 0.000199859 -0.000204851 -0.002653374 5 1 0.000001340 0.000009963 0.000006141 6 1 -0.000004674 0.000000035 0.000008025 7 1 -0.000005779 -0.000001567 0.000005850 8 1 0.000026306 0.000035487 -0.000021861 9 1 -0.000020059 -0.000049861 -0.000007523 10 1 0.000009131 0.000032954 0.000040949 11 1 -0.000002348 -0.000040090 -0.000032002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910404 RMS 0.001479132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667036 RMS 0.000641111 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 91 out of 101 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= -1.74D-04 DEPred=-1.72D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.3673D+00 4.2474D-01 Trust test= 1.01D+00 RLast= 1.42D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01404 0.04125 0.04239 0.04881 Eigenvalues --- 0.05115 0.05445 0.07527 0.11050 0.12403 Eigenvalues --- 0.13025 0.14160 0.15673 0.15750 0.16628 Eigenvalues --- 0.22401 0.28993 0.30720 0.33223 0.33535 Eigenvalues --- 0.33638 0.33826 0.34117 0.34225 0.34653 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.75152023D-08 EMin= 2.96036661D-03 Quartic linear search produced a step of 0.03606. Iteration 1 RMS(Cart)= 0.00066386 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07315 -0.00000 -0.00001 0.00001 0.00000 2.07316 R2 2.90399 0.00005 0.00008 0.00017 0.00025 2.90424 R3 2.07390 0.00000 -0.00000 -0.00009 -0.00009 2.07381 R4 2.06950 -0.00001 -0.00001 0.00001 0.00000 2.06951 R5 2.89582 -0.00001 0.00001 -0.00003 -0.00003 2.89579 R6 2.07435 -0.00000 -0.00001 0.00003 0.00002 2.07437 R7 2.07618 -0.00001 -0.00000 -0.00008 -0.00008 2.07610 R8 2.07260 0.00001 -0.00001 0.00005 0.00005 2.07264 R9 2.07155 -0.00000 0.00000 -0.00001 -0.00001 2.07154 R10 2.07404 -0.00001 0.00000 -0.00003 -0.00003 2.07401 A1 1.93967 -0.00005 0.00001 -0.00026 -0.00026 1.93941 A2 1.85154 0.00104 0.00074 0.00018 0.00092 1.85246 A3 1.89716 -0.00095 -0.00073 -0.00008 -0.00081 1.89635 A4 1.93572 0.00053 0.00044 0.00001 0.00044 1.93616 A5 1.95877 -0.00051 -0.00037 0.00005 -0.00032 1.95845 A6 1.87664 0.00000 -0.00002 0.00011 0.00009 1.87674 A7 1.97325 -0.00001 0.00003 -0.00008 -0.00005 1.97320 A8 1.91677 0.00005 0.00008 -0.00026 -0.00018 1.91658 A9 1.90773 -0.00001 -0.00002 0.00038 0.00035 1.90808 A10 1.92198 -0.00098 -0.00077 0.00003 -0.00074 1.92124 A11 1.89135 0.00099 0.00073 -0.00008 0.00065 1.89200 A12 1.84834 -0.00001 -0.00003 0.00003 -0.00000 1.84834 A13 1.93392 0.00001 -0.00003 0.00020 0.00018 1.93409 A14 1.94659 -0.00000 -0.00000 0.00001 0.00001 1.94660 A15 1.94478 -0.00001 0.00002 -0.00019 -0.00016 1.94462 A16 1.88153 -0.00000 0.00001 -0.00006 -0.00006 1.88148 A17 1.87582 -0.00000 0.00000 -0.00005 -0.00005 1.87578 A18 1.87812 0.00001 -0.00001 0.00009 0.00008 1.87820 D1 -0.62832 -0.00267 -0.00000 0.00000 0.00000 -0.62832 D2 -2.78254 -0.00142 0.00093 0.00021 0.00114 -2.78140 D3 1.47995 -0.00143 0.00093 0.00011 0.00104 1.48100 D4 1.42687 -0.00107 0.00120 0.00007 0.00126 1.42813 D5 -0.72734 0.00017 0.00212 0.00028 0.00240 -0.72494 D6 -2.74804 0.00017 0.00213 0.00018 0.00231 -2.74573 D7 -2.75690 -0.00104 0.00122 0.00025 0.00147 -2.75543 D8 1.37207 0.00020 0.00215 0.00047 0.00261 1.37468 D9 -0.64863 0.00020 0.00215 0.00036 0.00251 -0.64611 D10 1.06179 0.00045 0.00042 -0.00032 0.00010 1.06189 D11 -3.12521 0.00045 0.00042 -0.00026 0.00015 -3.12506 D12 -1.02597 0.00045 0.00042 -0.00027 0.00015 -1.02582 D13 -3.07006 -0.00023 -0.00004 -0.00070 -0.00073 -3.07079 D14 -0.97388 -0.00023 -0.00004 -0.00064 -0.00068 -0.97456 D15 1.12536 -0.00023 -0.00004 -0.00064 -0.00068 1.12468 D16 -1.05576 -0.00022 -0.00007 -0.00069 -0.00077 -1.05653 D17 1.04042 -0.00022 -0.00008 -0.00063 -0.00072 1.03971 D18 3.13966 -0.00022 -0.00007 -0.00064 -0.00072 3.13895 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-2.423538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069443 0.959264 1.484874 2 6 0 0.005534 0.000859 0.956297 3 6 0 1.408585 -0.607473 1.108984 4 6 0 2.521695 0.445679 1.117012 5 1 0 2.395187 1.140102 1.956494 6 1 0 3.511619 -0.015899 1.210170 7 1 0 2.517862 1.039931 0.194297 8 1 0 1.586525 -1.337792 0.309025 9 1 0 -0.216431 0.215163 -0.096853 10 1 0 -0.778109 -0.667070 1.329251 11 1 0 1.459299 -1.172923 2.049550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097067 0.000000 3 C 2.186441 1.536858 0.000000 4 C 2.667037 2.560226 1.532386 0.000000 5 H 2.515855 2.829966 2.178457 1.096795 0.000000 6 H 3.721614 3.515304 2.186996 1.096213 1.771937 7 H 2.892446 2.823492 2.186569 1.097521 1.769300 8 H 3.066157 2.170364 1.097708 2.169828 3.083512 9 H 1.754181 1.097414 2.184364 3.003987 3.448521 10 H 1.780839 1.095135 2.198568 3.488834 3.705282 11 H 2.683679 2.164809 1.098622 2.148996 2.496925 6 7 8 9 10 6 H 0.000000 7 H 1.770404 0.000000 8 H 2.503088 2.556192 0.000000 9 H 3.957279 2.870779 2.413930 0.000000 10 H 4.340504 3.881417 2.661245 1.768499 0.000000 11 H 2.501056 3.075588 1.752939 3.056452 2.404312 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4164731 8.3328980 7.3799689 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1816773878 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.19D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000180 0.000094 -0.000208 Rot= 1.000000 0.000008 0.000043 0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142627810 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001060022 -0.001708818 0.002943324 2 6 0.001407134 0.002075778 -0.004700634 3 6 -0.000541995 -0.000171877 0.004332250 4 6 0.000197392 -0.000187004 -0.002573686 5 1 -0.000001334 0.000000154 0.000000867 6 1 -0.000000836 0.000000150 0.000001158 7 1 -0.000000248 -0.000000152 0.000000815 8 1 0.000000169 -0.000001937 0.000000564 9 1 0.000002611 -0.000005251 -0.000001246 10 1 -0.000004661 0.000002494 -0.000002605 11 1 0.000001790 -0.000003535 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700634 RMS 0.001423624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593215 RMS 0.000623185 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-07 DEPred=-2.42D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.06D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00296 0.01390 0.04126 0.04244 0.04883 Eigenvalues --- 0.05117 0.05447 0.07526 0.11052 0.12421 Eigenvalues --- 0.13032 0.14153 0.15676 0.15724 0.16622 Eigenvalues --- 0.22354 0.28947 0.30703 0.33227 0.33535 Eigenvalues --- 0.33643 0.33826 0.34116 0.34224 0.34651 Eigenvalues --- 0.348791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91065312D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00935 -0.00935 Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07316 -0.00000 0.00000 -0.00001 -0.00000 2.07315 R2 2.90424 0.00000 0.00000 0.00001 0.00002 2.90426 R3 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 R4 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R5 2.89579 -0.00000 -0.00000 -0.00000 -0.00000 2.89579 R6 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R7 2.07610 0.00000 -0.00000 0.00000 0.00000 2.07610 R8 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R9 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 R10 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A1 1.93941 -0.00002 -0.00000 0.00000 -0.00000 1.93941 A2 1.85246 0.00098 0.00001 0.00003 0.00004 1.85249 A3 1.89635 -0.00093 -0.00001 -0.00001 -0.00002 1.89633 A4 1.93616 0.00050 0.00000 -0.00005 -0.00005 1.93611 A5 1.95845 -0.00049 -0.00000 0.00006 0.00005 1.95850 A6 1.87674 0.00001 0.00000 -0.00002 -0.00002 1.87671 A7 1.97320 0.00000 -0.00000 -0.00002 -0.00002 1.97317 A8 1.91658 0.00004 -0.00000 0.00000 -0.00000 1.91658 A9 1.90808 -0.00002 0.00000 0.00002 0.00003 1.90811 A10 1.92124 -0.00094 -0.00001 0.00001 0.00001 1.92125 A11 1.89200 0.00095 0.00001 0.00001 0.00002 1.89202 A12 1.84834 -0.00001 -0.00000 -0.00003 -0.00003 1.84832 A13 1.93409 -0.00000 0.00000 -0.00001 -0.00001 1.93408 A14 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A15 1.94462 0.00000 -0.00000 -0.00000 -0.00000 1.94462 A16 1.88148 0.00000 -0.00000 0.00000 0.00000 1.88148 A17 1.87578 0.00000 -0.00000 0.00000 0.00000 1.87578 A18 1.87820 0.00000 0.00000 0.00001 0.00001 1.87821 D1 -0.62832 -0.00259 0.00000 0.00000 0.00000 -0.62832 D2 -2.78140 -0.00140 0.00001 -0.00000 0.00001 -2.78139 D3 1.48100 -0.00140 0.00001 0.00002 0.00003 1.48102 D4 1.42813 -0.00106 0.00001 -0.00000 0.00001 1.42815 D5 -0.72494 0.00014 0.00002 -0.00000 0.00002 -0.72492 D6 -2.74573 0.00014 0.00002 0.00002 0.00004 -2.74569 D7 -2.75543 -0.00104 0.00001 -0.00003 -0.00002 -2.75545 D8 1.37468 0.00016 0.00002 -0.00003 -0.00001 1.37467 D9 -0.64611 0.00016 0.00002 -0.00001 0.00001 -0.64610 D10 1.06189 0.00043 0.00000 -0.00001 -0.00001 1.06188 D11 -3.12506 0.00043 0.00000 -0.00001 -0.00001 -3.12507 D12 -1.02582 0.00043 0.00000 -0.00001 -0.00001 -1.02583 D13 -3.07079 -0.00022 -0.00001 -0.00002 -0.00002 -3.07081 D14 -0.97456 -0.00022 -0.00001 -0.00002 -0.00003 -0.97459 D15 1.12468 -0.00022 -0.00001 -0.00002 -0.00002 1.12466 D16 -1.05653 -0.00021 -0.00001 -0.00003 -0.00004 -1.05657 D17 1.03971 -0.00021 -0.00001 -0.00004 -0.00004 1.03966 D18 3.13895 -0.00021 -0.00001 -0.00003 -0.00004 3.13891 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.354591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.12 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1381 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.6527 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 110.934 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.2108 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.529 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0559 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8121 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3251 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0789 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.4038 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.9022 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8154 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.532 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4185 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8008 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.474 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.613 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,8) -159.3623 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) 84.8548 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) 81.8261 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -41.536 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -157.3189 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -157.8746 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) 78.7633 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -37.0196 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.842 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.0527 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.7751 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.9434 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.8381 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.4395 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.5346 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5707 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.8483 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603395 RMS(Int)= 0.00731590 Iteration 2 RMS(Cart)= 0.00005522 RMS(Int)= 0.00731573 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731573 Iteration 1 RMS(Cart)= 0.00376071 RMS(Int)= 0.00456141 Iteration 2 RMS(Cart)= 0.00234450 RMS(Int)= 0.00506834 Iteration 3 RMS(Cart)= 0.00146161 RMS(Int)= 0.00580316 Iteration 4 RMS(Cart)= 0.00091119 RMS(Int)= 0.00637023 Iteration 5 RMS(Cart)= 0.00056806 RMS(Int)= 0.00675508 Iteration 6 RMS(Cart)= 0.00035414 RMS(Int)= 0.00700505 Iteration 7 RMS(Cart)= 0.00022078 RMS(Int)= 0.00716437 Iteration 8 RMS(Cart)= 0.00013764 RMS(Int)= 0.00726494 Iteration 9 RMS(Cart)= 0.00008581 RMS(Int)= 0.00732811 Iteration 10 RMS(Cart)= 0.00005350 RMS(Int)= 0.00736766 Iteration 11 RMS(Cart)= 0.00003335 RMS(Int)= 0.00739239 Iteration 12 RMS(Cart)= 0.00002079 RMS(Int)= 0.00740783 Iteration 13 RMS(Cart)= 0.00001296 RMS(Int)= 0.00741747 Iteration 14 RMS(Cart)= 0.00000808 RMS(Int)= 0.00742348 Iteration 15 RMS(Cart)= 0.00000504 RMS(Int)= 0.00742723 Iteration 16 RMS(Cart)= 0.00000314 RMS(Int)= 0.00742957 Iteration 17 RMS(Cart)= 0.00000196 RMS(Int)= 0.00743102 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00743193 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00743250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053776 0.974754 1.455189 2 6 0 0.004362 -0.003582 0.962033 3 6 0 1.409824 -0.610373 1.097923 4 6 0 2.519412 0.446259 1.121776 5 1 0 2.387738 1.130654 1.968678 6 1 0 3.510533 -0.013114 1.213088 7 1 0 2.516760 1.050975 0.205874 8 1 0 1.574958 -1.346344 0.300388 9 1 0 -0.220233 0.201083 -0.092478 10 1 0 -0.782898 -0.661575 1.344929 11 1 0 1.475640 -1.168898 2.041701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097144 0.000000 3 C 2.186868 1.536875 0.000000 4 C 2.647974 2.559951 1.532392 0.000000 5 H 2.499793 2.824943 2.178463 1.096803 0.000000 6 H 3.706588 3.515161 2.186998 1.096213 1.771945 7 H 2.859065 2.827722 2.186581 1.097527 1.769314 8 H 3.061673 2.169690 1.097718 2.186344 3.095048 9 H 1.738260 1.097417 2.175454 3.006689 3.451663 10 H 1.794812 1.095145 2.207184 3.490322 3.695142 11 H 2.697842 2.165249 1.098635 2.131773 2.474913 6 7 8 9 10 6 H 0.000000 7 H 1.770410 0.000000 8 H 2.521304 2.577414 0.000000 9 H 3.958409 2.881399 2.402412 0.000000 10 H 4.344126 3.888189 2.668232 1.768308 0.000000 11 H 2.482585 3.063010 1.753147 3.050828 2.417407 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4129301 8.3417420 7.3802078 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1934621127 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002292 0.001316 0.001750 Rot= 0.999999 -0.001578 -0.000356 -0.000513 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142001405 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001842083 -0.002875732 0.005302778 2 6 0.002539122 0.004327088 -0.008605432 3 6 -0.001083474 -0.000571256 0.008932316 4 6 0.000438475 -0.000241564 -0.005272086 5 1 -0.000285313 -0.000329357 -0.000023885 6 1 -0.000019459 -0.000011210 -0.000057786 7 1 0.000313795 0.000302440 -0.000017929 8 1 0.001393871 0.001094983 -0.000223710 9 1 -0.000818136 -0.001123769 -0.000705684 10 1 0.000550773 0.000784903 0.000935963 11 1 -0.001187570 -0.001356527 -0.000264546 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932316 RMS 0.002804009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004912439 RMS 0.001279035 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01390 0.04112 0.04263 0.04882 Eigenvalues --- 0.05123 0.05445 0.07526 0.11040 0.12426 Eigenvalues --- 0.13029 0.14147 0.15665 0.15703 0.16621 Eigenvalues --- 0.22360 0.28952 0.30684 0.33228 0.33536 Eigenvalues --- 0.33644 0.33824 0.34116 0.34225 0.34651 Eigenvalues --- 0.348761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.47604720D-04 EMin= 2.95801154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01707155 RMS(Int)= 0.00028718 Iteration 2 RMS(Cart)= 0.00028941 RMS(Int)= 0.00006441 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006441 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 -0.00008 0.00000 -0.00041 -0.00041 2.07289 R2 2.90427 0.00032 0.00000 0.00268 0.00268 2.90695 R3 2.07382 0.00064 0.00000 -0.00015 -0.00015 2.07366 R4 2.06952 -0.00054 0.00000 -0.00018 -0.00018 2.06935 R5 2.89580 0.00005 0.00000 0.00014 0.00014 2.89594 R6 2.07439 -0.00036 0.00000 -0.00022 -0.00022 2.07417 R7 2.07612 0.00039 0.00000 -0.00006 -0.00006 2.07606 R8 2.07266 -0.00019 0.00000 -0.00013 -0.00013 2.07253 R9 2.07154 -0.00002 0.00000 0.00003 0.00003 2.07157 R10 2.07402 0.00018 0.00000 0.00000 0.00000 2.07403 A1 1.93990 0.00013 0.00000 0.00064 0.00047 1.94037 A2 1.82841 0.00205 0.00000 0.02197 0.02181 1.85022 A3 1.91826 -0.00189 0.00000 -0.02111 -0.02126 1.89700 A4 1.92384 0.00130 0.00000 0.01142 0.01136 1.93520 A5 1.97063 -0.00126 0.00000 -0.00925 -0.00931 1.96132 A6 1.87642 -0.00007 0.00000 -0.00134 -0.00130 1.87512 A7 1.97285 0.00001 0.00000 0.00066 0.00056 1.97341 A8 1.91563 0.00102 0.00000 0.00226 0.00215 1.91778 A9 1.90865 -0.00083 0.00000 0.00023 0.00011 1.90875 A10 1.94409 -0.00274 0.00000 -0.02188 -0.02185 1.92224 A11 1.86899 0.00270 0.00000 0.02104 0.02105 1.89004 A12 1.84863 -0.00012 0.00000 -0.00168 -0.00155 1.84708 A13 1.93409 -0.00068 0.00000 -0.00077 -0.00077 1.93331 A14 1.94660 -0.00004 0.00000 -0.00001 -0.00001 1.94659 A15 1.94462 0.00070 0.00000 0.00039 0.00039 1.94501 A16 1.88148 0.00025 0.00000 0.00027 0.00027 1.88176 A17 1.87578 0.00001 0.00000 0.00019 0.00019 1.87597 A18 1.87820 -0.00024 0.00000 -0.00005 -0.00005 1.87816 D1 -0.56549 -0.00491 0.00000 0.00000 -0.00000 -0.56549 D2 -2.74743 -0.00211 0.00000 0.02650 0.02651 -2.72091 D3 1.51484 -0.00207 0.00000 0.02711 0.02710 1.54194 D4 1.45386 -0.00154 0.00000 0.03425 0.03430 1.48816 D5 -0.72807 0.00126 0.00000 0.06075 0.06082 -0.66726 D6 -2.74900 0.00130 0.00000 0.06136 0.06141 -2.68759 D7 -2.73048 -0.00156 0.00000 0.03435 0.03430 -2.69618 D8 1.37077 0.00124 0.00000 0.06085 0.06082 1.43158 D9 -0.65016 0.00128 0.00000 0.06147 0.06141 -0.58875 D10 1.05144 0.00060 0.00000 0.01109 0.01108 1.06253 D11 -3.13551 0.00043 0.00000 0.01091 0.01091 -3.12461 D12 -1.03627 0.00058 0.00000 0.01111 0.01111 -1.02516 D13 -3.06531 -0.00017 0.00000 -0.00246 -0.00239 -3.06769 D14 -0.96908 -0.00034 0.00000 -0.00264 -0.00257 -0.97164 D15 1.13017 -0.00019 0.00000 -0.00244 -0.00237 1.12780 D16 -1.05164 -0.00020 0.00000 -0.00379 -0.00386 -1.05550 D17 1.04459 -0.00036 0.00000 -0.00397 -0.00404 1.04055 D18 -3.13935 -0.00022 0.00000 -0.00377 -0.00384 3.13999 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.052949 0.001800 NO RMS Displacement 0.017053 0.001200 NO Predicted change in Energy=-1.774530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054783 0.981290 1.442884 2 6 0 0.004798 0.000770 0.954749 3 6 0 1.409888 -0.608134 1.100698 4 6 0 2.521640 0.446305 1.125444 5 1 0 2.392744 1.127521 1.975242 6 1 0 3.512092 -0.015309 1.212834 7 1 0 2.518181 1.054462 0.211825 8 1 0 1.590292 -1.328526 0.292478 9 1 0 -0.239007 0.173063 -0.101196 10 1 0 -0.775030 -0.646036 1.370261 11 1 0 1.461507 -1.185567 2.033882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096926 0.000000 3 C 2.188292 1.538292 0.000000 4 C 2.650460 2.561666 1.532465 0.000000 5 H 2.509019 2.830770 2.177919 1.096735 0.000000 6 H 3.710624 3.516813 2.187070 1.096229 1.772080 7 H 2.853244 2.824765 2.186923 1.097527 1.769382 8 H 3.060222 2.172424 1.097602 2.170546 3.083471 9 H 1.752527 1.097335 2.184873 3.033229 3.485498 10 H 1.781073 1.095053 2.201810 3.481549 3.680529 11 H 2.709923 2.166546 1.098602 2.147592 2.494196 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 H 2.502980 2.558538 0.000000 9 H 3.979057 2.911517 2.399185 0.000000 10 H 4.336129 3.883157 2.687408 1.767322 0.000000 11 H 2.499704 3.074765 1.752002 3.048964 2.394490 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4102866 8.3243475 7.3720399 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1583200892 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.17D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004696 0.003099 -0.004853 Rot= 0.999999 0.000279 0.000913 0.000366 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.142180606 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001039936 -0.001664280 0.003277267 2 6 0.001417810 0.002010879 -0.005400334 3 6 -0.000655461 -0.000297015 0.004844486 4 6 0.000216402 -0.000211003 -0.002765519 5 1 0.000019125 0.000019812 -0.000000840 6 1 0.000003681 0.000007876 0.000004316 7 1 -0.000002178 0.000006001 0.000003800 8 1 0.000012347 0.000087181 -0.000035583 9 1 -0.000065206 0.000048660 -0.000008292 10 1 0.000120480 -0.000033132 0.000085449 11 1 -0.000027063 0.000025021 -0.000004750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400334 RMS 0.001572264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822767 RMS 0.000679833 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-04 DEPred=-1.77D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.3673D+00 4.3723D-01 Trust test= 1.01D+00 RLast= 1.46D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01370 0.04129 0.04240 0.04884 Eigenvalues --- 0.05118 0.05447 0.07526 0.11076 0.12423 Eigenvalues --- 0.13032 0.14148 0.15594 0.15760 0.16653 Eigenvalues --- 0.22363 0.28951 0.30706 0.33225 0.33535 Eigenvalues --- 0.33632 0.33821 0.34117 0.34225 0.34653 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.72361081D-07 EMin= 2.95790562D-03 Quartic linear search produced a step of 0.03517. Iteration 1 RMS(Cart)= 0.00090675 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00003 -0.00001 0.00010 0.00008 2.07297 R2 2.90695 -0.00006 0.00009 -0.00015 -0.00006 2.90689 R3 2.07366 0.00003 -0.00001 -0.00000 -0.00001 2.07366 R4 2.06935 -0.00003 -0.00001 -0.00007 -0.00007 2.06928 R5 2.89594 0.00000 0.00000 0.00003 0.00004 2.89598 R6 2.07417 -0.00003 -0.00001 -0.00007 -0.00008 2.07409 R7 2.07606 -0.00002 -0.00000 -0.00010 -0.00010 2.07595 R8 2.07253 0.00001 -0.00000 0.00006 0.00006 2.07259 R9 2.07157 0.00000 0.00000 -0.00001 -0.00001 2.07157 R10 2.07403 0.00000 0.00000 -0.00001 -0.00001 2.07401 A1 1.94037 -0.00006 0.00002 -0.00045 -0.00044 1.93993 A2 1.85022 0.00102 0.00077 -0.00039 0.00037 1.85059 A3 1.89700 -0.00091 -0.00075 0.00030 -0.00046 1.89654 A4 1.93520 0.00071 0.00040 0.00109 0.00149 1.93669 A5 1.96132 -0.00074 -0.00033 -0.00121 -0.00154 1.95978 A6 1.87512 0.00006 -0.00005 0.00073 0.00069 1.87581 A7 1.97341 0.00007 0.00002 0.00031 0.00033 1.97374 A8 1.91778 0.00002 0.00008 -0.00046 -0.00039 1.91739 A9 1.90875 -0.00006 0.00000 0.00004 0.00004 1.90880 A10 1.92224 -0.00106 -0.00077 -0.00013 -0.00090 1.92134 A11 1.89004 0.00101 0.00074 -0.00038 0.00036 1.89040 A12 1.84708 0.00003 -0.00005 0.00065 0.00060 1.84768 A13 1.93331 0.00004 -0.00003 0.00039 0.00036 1.93368 A14 1.94659 0.00001 -0.00000 0.00000 0.00000 1.94659 A15 1.94501 -0.00001 0.00001 -0.00012 -0.00011 1.94490 A16 1.88176 -0.00002 0.00001 -0.00014 -0.00013 1.88162 A17 1.87597 -0.00002 0.00001 -0.00017 -0.00016 1.87580 A18 1.87816 -0.00000 -0.00000 0.00002 0.00002 1.87817 D1 -0.56549 -0.00282 -0.00000 0.00000 0.00000 -0.56549 D2 -2.72091 -0.00151 0.00093 0.00029 0.00123 -2.71969 D3 1.54194 -0.00153 0.00095 -0.00025 0.00070 1.54264 D4 1.48816 -0.00114 0.00121 -0.00007 0.00114 1.48930 D5 -0.66726 0.00017 0.00214 0.00022 0.00236 -0.66490 D6 -2.68759 0.00016 0.00216 -0.00032 0.00184 -2.68575 D7 -2.69618 -0.00107 0.00121 0.00081 0.00201 -2.69417 D8 1.43158 0.00024 0.00214 0.00110 0.00323 1.43482 D9 -0.58875 0.00022 0.00216 0.00055 0.00271 -0.58604 D10 1.06253 0.00047 0.00039 -0.00002 0.00037 1.06290 D11 -3.12461 0.00047 0.00038 0.00007 0.00045 -3.12416 D12 -1.02516 0.00047 0.00039 0.00001 0.00040 -1.02476 D13 -3.06769 -0.00025 -0.00008 -0.00050 -0.00058 -3.06827 D14 -0.97164 -0.00025 -0.00009 -0.00041 -0.00050 -0.97214 D15 1.12780 -0.00025 -0.00008 -0.00046 -0.00054 1.12725 D16 -1.05550 -0.00022 -0.00014 -0.00001 -0.00015 -1.05565 D17 1.04055 -0.00021 -0.00014 0.00008 -0.00007 1.04048 D18 3.13999 -0.00022 -0.00014 0.00002 -0.00011 3.13988 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003001 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-5.744250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054691 0.981441 1.442100 2 6 0 0.004698 0.000808 0.954068 3 6 0 1.409738 -0.607956 1.100742 4 6 0 2.521769 0.446213 1.125757 5 1 0 2.393214 1.127630 1.975485 6 1 0 3.512091 -0.015658 1.213218 7 1 0 2.518519 1.054383 0.212153 8 1 0 1.590606 -1.327494 0.291921 9 1 0 -0.240595 0.172364 -0.101649 10 1 0 -0.773856 -0.646147 1.371634 11 1 0 1.460829 -1.185745 2.033672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096970 0.000000 3 C 2.187982 1.538261 0.000000 4 C 2.650413 2.561935 1.532485 0.000000 5 H 2.509603 2.831612 2.178223 1.096765 0.000000 6 H 3.710597 3.516992 2.187088 1.096225 1.772016 7 H 2.852981 2.824846 2.186860 1.097521 1.769295 8 H 3.059591 2.172080 1.097561 2.169881 3.083212 9 H 1.752805 1.097332 2.185920 3.035156 3.487687 10 H 1.780788 1.095015 2.200664 3.480639 3.679843 11 H 2.709881 2.166511 1.098548 2.147834 2.494880 6 7 8 9 10 6 H 0.000000 7 H 1.770396 0.000000 8 H 2.502360 2.557483 0.000000 9 H 3.980814 2.913613 2.399535 0.000000 10 H 4.334968 3.882773 2.687135 1.767736 0.000000 11 H 2.499985 3.074867 1.752322 3.049409 2.392337 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4166457 8.3227360 7.3714796 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1575408505 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.16D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000276 0.000090 -0.000512 Rot= 1.000000 0.000009 0.000080 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.142181185 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001058820 -0.001652793 0.003218299 2 6 0.001403395 0.002015166 -0.005102271 3 6 -0.000564651 -0.000197530 0.004588522 4 6 0.000212085 -0.000165375 -0.002707991 5 1 0.000000084 -0.000000169 -0.000001488 6 1 0.000006239 0.000001675 -0.000000314 7 1 0.000001077 -0.000000452 -0.000003913 8 1 0.000012037 -0.000009091 0.000002653 9 1 0.000004288 0.000000426 0.000009089 10 1 0.000003946 -0.000003723 0.000004038 11 1 -0.000019680 0.000011866 -0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102271 RMS 0.001508489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743887 RMS 0.000659305 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.79D-07 DEPred=-5.74D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.55D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00296 0.01423 0.04100 0.04229 0.04888 Eigenvalues --- 0.05130 0.05403 0.07528 0.11045 0.12406 Eigenvalues --- 0.13045 0.14097 0.15192 0.15706 0.16794 Eigenvalues --- 0.22291 0.28925 0.30715 0.33212 0.33533 Eigenvalues --- 0.33661 0.33860 0.34121 0.34257 0.34618 Eigenvalues --- 0.348841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.32019099D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97929 0.02071 Iteration 1 RMS(Cart)= 0.00013720 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07297 0.00001 -0.00000 0.00003 0.00003 2.07301 R2 2.90689 -0.00000 0.00000 0.00000 0.00000 2.90690 R3 2.07366 -0.00001 0.00000 -0.00003 -0.00003 2.07363 R4 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R5 2.89598 0.00000 -0.00000 -0.00001 -0.00001 2.89597 R6 2.07409 0.00001 0.00000 0.00001 0.00001 2.07410 R7 2.07595 -0.00001 0.00000 -0.00003 -0.00003 2.07593 R8 2.07259 -0.00000 -0.00000 -0.00000 -0.00001 2.07258 R9 2.07157 0.00001 0.00000 0.00001 0.00001 2.07158 R10 2.07401 0.00000 0.00000 0.00001 0.00001 2.07403 A1 1.93993 -0.00001 0.00001 -0.00002 -0.00001 1.93992 A2 1.85059 0.00104 -0.00001 0.00003 0.00002 1.85061 A3 1.89654 -0.00097 0.00001 -0.00003 -0.00002 1.89652 A4 1.93669 0.00054 -0.00003 0.00007 0.00004 1.93673 A5 1.95978 -0.00054 0.00003 -0.00011 -0.00008 1.95970 A6 1.87581 0.00001 -0.00001 0.00006 0.00005 1.87586 A7 1.97374 0.00002 -0.00001 0.00009 0.00009 1.97382 A8 1.91739 0.00005 0.00001 0.00014 0.00015 1.91754 A9 1.90880 -0.00005 -0.00000 -0.00025 -0.00026 1.90854 A10 1.92134 -0.00101 0.00002 -0.00002 0.00000 1.92134 A11 1.89040 0.00101 -0.00001 0.00002 0.00002 1.89041 A12 1.84768 -0.00001 -0.00001 0.00000 -0.00001 1.84767 A13 1.93368 0.00000 -0.00001 0.00003 0.00002 1.93370 A14 1.94659 0.00001 -0.00000 0.00002 0.00002 1.94662 A15 1.94490 -0.00000 0.00000 -0.00002 -0.00002 1.94488 A16 1.88162 -0.00000 0.00000 -0.00001 -0.00000 1.88162 A17 1.87580 0.00000 0.00000 0.00000 0.00001 1.87581 A18 1.87817 -0.00000 -0.00000 -0.00003 -0.00003 1.87814 D1 -0.56549 -0.00274 -0.00000 0.00000 0.00000 -0.56549 D2 -2.71969 -0.00149 -0.00003 -0.00015 -0.00018 -2.71986 D3 1.54264 -0.00148 -0.00001 -0.00009 -0.00010 1.54254 D4 1.48930 -0.00112 -0.00002 0.00007 0.00005 1.48935 D5 -0.66490 0.00014 -0.00005 -0.00008 -0.00013 -0.66502 D6 -2.68575 0.00015 -0.00004 -0.00002 -0.00006 -2.68581 D7 -2.69417 -0.00109 -0.00004 0.00013 0.00009 -2.69409 D8 1.43482 0.00017 -0.00007 -0.00002 -0.00009 1.43473 D9 -0.58604 0.00017 -0.00006 0.00004 -0.00002 -0.58606 D10 1.06290 0.00044 -0.00001 -0.00026 -0.00027 1.06262 D11 -3.12416 0.00045 -0.00001 -0.00024 -0.00025 -3.12440 D12 -1.02476 0.00044 -0.00001 -0.00028 -0.00029 -1.02505 D13 -3.06827 -0.00023 0.00001 -0.00003 -0.00001 -3.06829 D14 -0.97214 -0.00023 0.00001 -0.00000 0.00001 -0.97213 D15 1.12725 -0.00023 0.00001 -0.00004 -0.00003 1.12723 D16 -1.05565 -0.00022 0.00000 -0.00002 -0.00001 -1.05567 D17 1.04048 -0.00021 0.00000 0.00001 0.00001 1.04049 D18 3.13988 -0.00022 0.00000 -0.00003 -0.00003 3.13985 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-9.702886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0973 -DE/DX = 0.0 ! ! R4 R(2,10) 1.095 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1498 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.031 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.6638 -DE/DX = -0.001 ! ! A4 A(3,2,9) 110.9641 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.287 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.476 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.0867 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8584 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.366 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0848 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.3117 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.8641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7916 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5316 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4347 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8091 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4757 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6114 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -32.4002 -DE/DX = -0.0027 ! ! D2 D(1,2,3,8) -155.8266 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) 88.387 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) 85.3307 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -38.0957 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -153.8822 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -154.3647 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) 82.2089 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -33.5776 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.8995 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.001 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.7146 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.7991 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.6996 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.5869 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.4843 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.6152 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.9017 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00601633 RMS(Int)= 0.00731511 Iteration 2 RMS(Cart)= 0.00005544 RMS(Int)= 0.00731493 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731493 Iteration 1 RMS(Cart)= 0.00374898 RMS(Int)= 0.00455997 Iteration 2 RMS(Cart)= 0.00233669 RMS(Int)= 0.00506683 Iteration 3 RMS(Cart)= 0.00145643 RMS(Int)= 0.00580132 Iteration 4 RMS(Cart)= 0.00090777 RMS(Int)= 0.00636799 Iteration 5 RMS(Cart)= 0.00056581 RMS(Int)= 0.00675248 Iteration 6 RMS(Cart)= 0.00035266 RMS(Int)= 0.00700216 Iteration 7 RMS(Cart)= 0.00021981 RMS(Int)= 0.00716125 Iteration 8 RMS(Cart)= 0.00013701 RMS(Int)= 0.00726166 Iteration 9 RMS(Cart)= 0.00008540 RMS(Int)= 0.00732471 Iteration 10 RMS(Cart)= 0.00005323 RMS(Int)= 0.00736419 Iteration 11 RMS(Cart)= 0.00003318 RMS(Int)= 0.00738886 Iteration 12 RMS(Cart)= 0.00002068 RMS(Int)= 0.00740426 Iteration 13 RMS(Cart)= 0.00001289 RMS(Int)= 0.00741387 Iteration 14 RMS(Cart)= 0.00000803 RMS(Int)= 0.00741987 Iteration 15 RMS(Cart)= 0.00000501 RMS(Int)= 0.00742361 Iteration 16 RMS(Cart)= 0.00000312 RMS(Int)= 0.00742594 Iteration 17 RMS(Cart)= 0.00000195 RMS(Int)= 0.00742739 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.00742829 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.00742886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040245 0.995617 1.411590 2 6 0 0.003557 -0.003255 0.960049 3 6 0 1.410968 -0.610453 1.089605 4 6 0 2.519703 0.446690 1.130525 5 1 0 2.386149 1.118004 1.987499 6 1 0 3.511129 -0.013165 1.216171 7 1 0 2.517780 1.065209 0.223877 8 1 0 1.578907 -1.335721 0.283097 9 1 0 -0.244721 0.158616 -0.096487 10 1 0 -0.777849 -0.640366 1.387334 11 1 0 1.476946 -1.181335 2.025843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097066 0.000000 3 C 2.188414 1.538271 0.000000 4 C 2.633183 2.561738 1.532488 0.000000 5 H 2.496806 2.826591 2.178246 1.096770 0.000000 6 H 3.697038 3.516924 2.187110 1.096233 1.772024 7 H 2.821169 2.829290 2.186861 1.097534 1.769315 8 H 3.054552 2.171510 1.097576 2.186372 3.094736 9 H 1.736859 1.097321 2.177059 3.038188 3.490688 10 H 1.794740 1.095025 2.209176 3.481593 3.669189 11 H 2.723655 2.166717 1.098545 2.130587 2.472869 6 7 8 9 10 6 H 0.000000 7 H 1.770390 0.000000 8 H 2.520568 2.578654 0.000000 9 H 3.982334 2.925057 2.388043 0.000000 10 H 4.337973 3.888932 2.693911 1.767575 0.000000 11 H 2.481550 3.062250 1.752539 3.043664 2.405087 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4159290 8.3304637 7.3714423 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1683449911 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002290 0.001774 0.001924 Rot= 0.999999 -0.001591 -0.000378 -0.000481 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141531339 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001783738 -0.002710014 0.005624967 2 6 0.002445940 0.004114176 -0.009110857 3 6 -0.001079589 -0.000606090 0.009205090 4 6 0.000474524 -0.000172284 -0.005391308 5 1 -0.000284824 -0.000327370 -0.000031999 6 1 -0.000014448 -0.000008527 -0.000056560 7 1 0.000313034 0.000298770 -0.000013361 8 1 0.001398360 0.001104814 -0.000206791 9 1 -0.000845811 -0.001159524 -0.000632476 10 1 0.000575634 0.000823911 0.000903487 11 1 -0.001199081 -0.001357863 -0.000290192 ------------------------------------------------------------------- Cartesian Forces: Max 0.009205090 RMS 0.002886341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005046320 RMS 0.001309702 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01426 0.04093 0.04237 0.04888 Eigenvalues --- 0.05138 0.05404 0.07528 0.11038 0.12411 Eigenvalues --- 0.13044 0.14098 0.15177 0.15709 0.16798 Eigenvalues --- 0.22298 0.28930 0.30697 0.33212 0.33534 Eigenvalues --- 0.33662 0.33858 0.34121 0.34257 0.34618 Eigenvalues --- 0.348801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.59715938D-04 EMin= 2.95652938D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01755998 RMS(Int)= 0.00030670 Iteration 2 RMS(Cart)= 0.00030322 RMS(Int)= 0.00007051 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007051 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07315 -0.00008 0.00000 0.00001 0.00001 2.07317 R2 2.90691 0.00033 0.00000 0.00261 0.00261 2.90952 R3 2.07364 0.00063 0.00000 -0.00048 -0.00048 2.07316 R4 2.06930 -0.00054 0.00000 -0.00018 -0.00018 2.06912 R5 2.89598 0.00006 0.00000 0.00011 0.00011 2.89610 R6 2.07412 -0.00036 0.00000 -0.00019 -0.00019 2.07393 R7 2.07595 0.00039 0.00000 -0.00044 -0.00044 2.07551 R8 2.07259 -0.00019 0.00000 -0.00017 -0.00017 2.07242 R9 2.07158 -0.00001 0.00000 0.00020 0.00020 2.07178 R10 2.07404 0.00018 0.00000 0.00013 0.00013 2.07417 A1 1.94042 0.00014 0.00000 0.00061 0.00041 1.94082 A2 1.82652 0.00210 0.00000 0.02212 0.02194 1.84846 A3 1.91841 -0.00194 0.00000 -0.02158 -0.02177 1.89664 A4 1.92445 0.00133 0.00000 0.01318 0.01311 1.93757 A5 1.97183 -0.00130 0.00000 -0.01135 -0.01142 1.96040 A6 1.87557 -0.00007 0.00000 -0.00039 -0.00033 1.87523 A7 1.97349 0.00005 0.00000 0.00204 0.00195 1.97544 A8 1.91658 0.00102 0.00000 0.00373 0.00365 1.92023 A9 1.90907 -0.00085 0.00000 -0.00281 -0.00294 1.90613 A10 1.94416 -0.00280 0.00000 -0.02248 -0.02243 1.92173 A11 1.86740 0.00274 0.00000 0.02123 0.02125 1.88865 A12 1.84799 -0.00012 0.00000 -0.00124 -0.00111 1.84688 A13 1.93370 -0.00067 0.00000 -0.00020 -0.00020 1.93350 A14 1.94661 -0.00003 0.00000 0.00026 0.00026 1.94687 A15 1.94489 0.00069 0.00000 0.00006 0.00006 1.94495 A16 1.88162 0.00024 0.00000 0.00013 0.00013 1.88175 A17 1.87581 0.00001 0.00000 0.00017 0.00017 1.87599 A18 1.87814 -0.00024 0.00000 -0.00044 -0.00044 1.87770 D1 -0.50266 -0.00505 0.00000 0.00000 0.00000 -0.50266 D2 -2.68590 -0.00219 0.00000 0.02516 0.02518 -2.66072 D3 1.57635 -0.00214 0.00000 0.02615 0.02614 1.60250 D4 1.51506 -0.00158 0.00000 0.03549 0.03555 1.55061 D5 -0.66818 0.00127 0.00000 0.06065 0.06073 -0.60745 D6 -2.68911 0.00132 0.00000 0.06164 0.06169 -2.62742 D7 -2.66914 -0.00161 0.00000 0.03665 0.03658 -2.63256 D8 1.43080 0.00125 0.00000 0.06181 0.06176 1.49257 D9 -0.59013 0.00130 0.00000 0.06280 0.06272 -0.52741 D10 1.05218 0.00062 0.00000 0.00775 0.00775 1.05993 D11 -3.13485 0.00045 0.00000 0.00795 0.00796 -3.12689 D12 -1.03550 0.00060 0.00000 0.00762 0.00763 -1.02787 D13 -3.06276 -0.00018 0.00000 -0.00332 -0.00325 -3.06602 D14 -0.96661 -0.00035 0.00000 -0.00311 -0.00304 -0.96965 D15 1.13275 -0.00020 0.00000 -0.00345 -0.00338 1.12937 D16 -1.05074 -0.00021 0.00000 -0.00430 -0.00437 -1.05512 D17 1.04541 -0.00037 0.00000 -0.00409 -0.00416 1.04125 D18 -3.13842 -0.00022 0.00000 -0.00443 -0.00450 3.14027 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.052109 0.001800 NO RMS Displacement 0.017542 0.001200 NO Predicted change in Energy=-1.839460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042246 1.001169 1.400034 2 6 0 0.003464 0.000716 0.952179 3 6 0 1.410973 -0.607701 1.091012 4 6 0 2.522431 0.446574 1.134260 5 1 0 2.390578 1.115983 1.992868 6 1 0 3.512938 -0.015785 1.218386 7 1 0 2.522028 1.067278 0.229022 8 1 0 1.595733 -1.317422 0.274549 9 1 0 -0.266454 0.131041 -0.103150 10 1 0 -0.767530 -0.625257 1.413263 11 1 0 1.460407 -1.196757 2.016677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097073 0.000000 3 C 2.189932 1.539652 0.000000 4 C 2.637380 2.564593 1.532549 0.000000 5 H 2.506644 2.832872 2.178086 1.096677 0.000000 6 H 3.702232 3.519594 2.187429 1.096338 1.772122 7 H 2.819776 2.829077 2.187012 1.097602 1.769408 8 H 3.053777 2.175315 1.097475 2.170151 3.083157 9 H 1.751272 1.097069 2.187584 3.067348 3.524659 10 H 1.780864 1.094930 2.202278 3.471384 3.652602 11 H 2.732964 2.165590 1.098311 2.146413 2.492900 6 7 8 9 10 6 H 0.000000 7 H 1.770245 0.000000 8 H 2.502151 2.558689 0.000000 9 H 4.006472 2.960154 2.389235 0.000000 10 H 4.328029 3.884365 2.713074 1.767080 0.000000 11 H 2.498969 3.073858 1.751537 3.039533 2.377903 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4398075 8.3070089 7.3601094 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1284761773 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004756 0.003532 -0.005640 Rot= 0.999999 0.000158 0.000937 0.000357 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141715782 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000972931 -0.001690281 0.003417678 2 6 0.001408288 0.002081646 -0.005596694 3 6 -0.000626488 -0.000295180 0.005186935 4 6 0.000247321 -0.000093908 -0.002973626 5 1 -0.000006948 0.000019229 0.000017901 6 1 -0.000068166 -0.000013166 0.000014815 7 1 -0.000009803 0.000007163 0.000046291 8 1 -0.000094404 0.000117674 -0.000050700 9 1 -0.000077331 -0.000031570 -0.000099009 10 1 0.000014485 0.000044539 0.000000020 11 1 0.000185978 -0.000146146 0.000036388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005596694 RMS 0.001647125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880394 RMS 0.000695429 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.3673D+00 4.4172D-01 Trust test= 1.00D+00 RLast= 1.47D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01362 0.04148 0.04230 0.04888 Eigenvalues --- 0.05130 0.05398 0.07534 0.11305 0.12406 Eigenvalues --- 0.13047 0.14099 0.15208 0.15705 0.16889 Eigenvalues --- 0.22279 0.28920 0.30716 0.33213 0.33529 Eigenvalues --- 0.33657 0.33823 0.34111 0.34239 0.34617 Eigenvalues --- 0.348871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.35840209D-06 EMin= 2.95626136D-03 Quartic linear search produced a step of 0.02847. Iteration 1 RMS(Cart)= 0.00126225 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07317 -0.00011 0.00000 -0.00026 -0.00025 2.07291 R2 2.90952 0.00003 0.00007 0.00006 0.00013 2.90965 R3 2.07316 0.00011 -0.00001 0.00023 0.00021 2.07337 R4 2.06912 -0.00004 -0.00001 -0.00007 -0.00007 2.06905 R5 2.89610 -0.00002 0.00000 0.00006 0.00006 2.89616 R6 2.07393 -0.00005 -0.00001 -0.00006 -0.00007 2.07386 R7 2.07551 0.00012 -0.00001 0.00020 0.00018 2.07569 R8 2.07242 0.00003 -0.00000 0.00010 0.00009 2.07251 R9 2.07178 -0.00005 0.00001 -0.00015 -0.00014 2.07163 R10 2.07417 -0.00003 0.00000 -0.00013 -0.00012 2.07404 A1 1.94082 -0.00010 0.00001 -0.00030 -0.00029 1.94053 A2 1.84846 0.00111 0.00062 0.00010 0.00072 1.84918 A3 1.89664 -0.00100 -0.00062 0.00001 -0.00061 1.89603 A4 1.93757 0.00062 0.00037 0.00010 0.00047 1.93804 A5 1.96040 -0.00053 -0.00033 0.00026 -0.00006 1.96034 A6 1.87523 -0.00003 -0.00001 -0.00019 -0.00020 1.87503 A7 1.97544 -0.00013 0.00006 -0.00071 -0.00066 1.97478 A8 1.92023 -0.00006 0.00010 -0.00172 -0.00162 1.91861 A9 1.90613 0.00021 -0.00008 0.00273 0.00265 1.90877 A10 1.92173 -0.00095 -0.00064 -0.00017 -0.00081 1.92092 A11 1.88865 0.00100 0.00060 -0.00011 0.00050 1.88914 A12 1.84688 -0.00003 -0.00003 0.00011 0.00008 1.84696 A13 1.93350 0.00000 -0.00001 0.00000 -0.00001 1.93350 A14 1.94687 -0.00006 0.00001 -0.00028 -0.00027 1.94660 A15 1.94495 0.00003 0.00000 0.00008 0.00008 1.94503 A16 1.88175 0.00002 0.00000 0.00003 0.00003 1.88179 A17 1.87599 -0.00002 0.00000 -0.00017 -0.00017 1.87582 A18 1.87770 0.00003 -0.00001 0.00036 0.00034 1.87804 D1 -0.50266 -0.00288 0.00000 0.00000 0.00000 -0.50266 D2 -2.66072 -0.00151 0.00072 0.00204 0.00276 -2.65796 D3 1.60250 -0.00155 0.00074 0.00132 0.00206 1.60456 D4 1.55061 -0.00117 0.00101 0.00000 0.00102 1.55163 D5 -0.60745 0.00021 0.00173 0.00204 0.00377 -0.60368 D6 -2.62742 0.00016 0.00176 0.00132 0.00308 -2.62434 D7 -2.63256 -0.00113 0.00104 0.00001 0.00105 -2.63151 D8 1.49257 0.00024 0.00176 0.00205 0.00380 1.49637 D9 -0.52741 0.00019 0.00179 0.00133 0.00311 -0.52430 D10 1.05993 0.00059 0.00022 0.00177 0.00199 1.06192 D11 -3.12689 0.00058 0.00023 0.00162 0.00185 -3.12504 D12 -1.02787 0.00059 0.00022 0.00194 0.00215 -1.02572 D13 -3.06602 -0.00029 -0.00009 -0.00112 -0.00121 -3.06723 D14 -0.96965 -0.00031 -0.00009 -0.00127 -0.00136 -0.97101 D15 1.12937 -0.00029 -0.00010 -0.00096 -0.00105 1.12832 D16 -1.05512 -0.00028 -0.00012 -0.00115 -0.00127 -1.05639 D17 1.04125 -0.00030 -0.00012 -0.00130 -0.00142 1.03983 D18 3.14027 -0.00028 -0.00013 -0.00098 -0.00111 3.13915 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003346 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-1.308924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041510 1.001723 1.398500 2 6 0 0.003688 0.000908 0.951736 3 6 0 1.410918 -0.608002 1.091994 4 6 0 2.522144 0.446591 1.134604 5 1 0 2.390836 1.115731 1.993568 6 1 0 3.512646 -0.015752 1.217878 7 1 0 2.520756 1.067685 0.229713 8 1 0 1.595246 -1.316238 0.274193 9 1 0 -0.266506 0.129453 -0.103859 10 1 0 -0.767621 -0.623732 1.414008 11 1 0 1.461725 -1.198527 2.016764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096938 0.000000 3 C 2.189682 1.539721 0.000000 4 C 2.636311 2.564117 1.532581 0.000000 5 H 2.506673 2.833147 2.178148 1.096727 0.000000 6 H 3.701338 3.519076 2.187205 1.096262 1.772120 7 H 2.817023 2.827536 2.187051 1.097537 1.769286 8 H 3.052209 2.174165 1.097440 2.169566 3.082806 9 H 1.751731 1.097182 2.188071 3.067725 3.526104 10 H 1.780332 1.094892 2.202266 3.470766 3.652050 11 H 2.735520 2.167672 1.098408 2.146884 2.493908 6 7 8 9 10 6 H 0.000000 7 H 1.770354 0.000000 8 H 2.501645 2.557662 0.000000 9 H 4.006253 2.959793 2.387271 0.000000 10 H 4.327678 3.882894 2.713279 1.767010 0.000000 11 H 2.498690 3.074217 1.751639 3.040946 2.379851 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4259305 8.3095783 7.3614363 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1299430796 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.14D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000285 -0.000327 -0.000092 Rot= 1.000000 0.000090 0.000081 0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141717202 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001000017 -0.001571556 0.003381868 2 6 0.001351636 0.001938193 -0.005341008 3 6 -0.000556753 -0.000233112 0.004755009 4 6 0.000218951 -0.000115969 -0.002806871 5 1 0.000003505 0.000002234 0.000008405 6 1 -0.000004571 0.000001812 0.000007110 7 1 -0.000006641 -0.000003147 0.000006179 8 1 -0.000011892 0.000009538 -0.000004930 9 1 0.000014512 -0.000020653 -0.000008047 10 1 -0.000020790 0.000003625 -0.000000277 11 1 0.000012060 -0.000010966 0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341008 RMS 0.001556346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804358 RMS 0.000673774 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.31D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 1.3673D+00 2.9361D-02 Trust test= 1.08D+00 RLast= 9.79D-03 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01331 0.04044 0.04227 0.04889 Eigenvalues --- 0.05131 0.05350 0.07532 0.11061 0.12399 Eigenvalues --- 0.13037 0.14108 0.15168 0.15722 0.16924 Eigenvalues --- 0.22244 0.28922 0.30715 0.33199 0.33535 Eigenvalues --- 0.33666 0.33916 0.34043 0.34130 0.34605 Eigenvalues --- 0.348821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.45769019D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08503 -0.08503 Iteration 1 RMS(Cart)= 0.00026877 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07291 -0.00001 -0.00002 -0.00003 -0.00005 2.07286 R2 2.90965 0.00000 0.00001 0.00004 0.00005 2.90970 R3 2.07337 0.00000 0.00002 -0.00002 -0.00000 2.07337 R4 2.06905 0.00001 -0.00001 0.00004 0.00004 2.06908 R5 2.89616 -0.00000 0.00001 -0.00001 -0.00001 2.89615 R6 2.07386 -0.00000 -0.00001 -0.00000 -0.00001 2.07385 R7 2.07569 0.00001 0.00002 -0.00000 0.00001 2.07570 R8 2.07251 0.00001 0.00001 0.00001 0.00002 2.07253 R9 2.07163 -0.00000 -0.00001 0.00000 -0.00001 2.07162 R10 2.07404 -0.00001 -0.00001 -0.00001 -0.00002 2.07402 A1 1.94053 -0.00003 -0.00002 -0.00004 -0.00007 1.94046 A2 1.84918 0.00108 0.00006 0.00015 0.00021 1.84939 A3 1.89603 -0.00100 -0.00005 -0.00001 -0.00006 1.89597 A4 1.93804 0.00051 0.00004 -0.00030 -0.00026 1.93778 A5 1.96034 -0.00051 -0.00001 0.00022 0.00022 1.96056 A6 1.87503 0.00001 -0.00002 -0.00002 -0.00004 1.87499 A7 1.97478 -0.00002 -0.00006 -0.00013 -0.00019 1.97459 A8 1.91861 0.00003 -0.00014 -0.00004 -0.00018 1.91843 A9 1.90877 -0.00000 0.00022 0.00005 0.00028 1.90905 A10 1.92092 -0.00100 -0.00007 0.00005 -0.00002 1.92090 A11 1.88914 0.00103 0.00004 0.00006 0.00010 1.88925 A12 1.84696 -0.00001 0.00001 0.00002 0.00003 1.84699 A13 1.93350 0.00000 -0.00000 0.00002 0.00001 1.93351 A14 1.94660 -0.00000 -0.00002 0.00004 0.00002 1.94662 A15 1.94503 -0.00001 0.00001 -0.00007 -0.00006 1.94498 A16 1.88179 -0.00000 0.00000 -0.00006 -0.00006 1.88173 A17 1.87582 0.00000 -0.00001 0.00003 0.00002 1.87583 A18 1.87804 0.00001 0.00003 0.00004 0.00007 1.87811 D1 -0.50266 -0.00280 0.00000 0.00000 -0.00000 -0.50266 D2 -2.65796 -0.00151 0.00023 0.00006 0.00030 -2.65766 D3 1.60456 -0.00151 0.00018 0.00003 0.00020 1.60476 D4 1.55163 -0.00114 0.00009 -0.00004 0.00005 1.55168 D5 -0.60368 0.00015 0.00032 0.00002 0.00035 -0.60333 D6 -2.62434 0.00015 0.00026 -0.00001 0.00025 -2.62409 D7 -2.63151 -0.00112 0.00009 -0.00012 -0.00003 -2.63154 D8 1.49637 0.00017 0.00032 -0.00006 0.00027 1.49664 D9 -0.52430 0.00017 0.00026 -0.00009 0.00017 -0.52413 D10 1.06192 0.00048 0.00017 0.00030 0.00047 1.06239 D11 -3.12504 0.00048 0.00016 0.00026 0.00042 -3.12463 D12 -1.02572 0.00048 0.00018 0.00029 0.00048 -1.02524 D13 -3.06723 -0.00025 -0.00010 0.00018 0.00008 -3.06715 D14 -0.97101 -0.00025 -0.00012 0.00014 0.00003 -0.97098 D15 1.12832 -0.00025 -0.00009 0.00018 0.00009 1.12841 D16 -1.05639 -0.00023 -0.00011 0.00027 0.00016 -1.05623 D17 1.03983 -0.00023 -0.00012 0.00023 0.00011 1.03994 D18 3.13915 -0.00023 -0.00009 0.00027 0.00017 3.13933 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.861237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0972 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0967 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.1844 -DE/DX = 0.0 ! ! A2 A(1,2,9) 105.9504 -DE/DX = 0.0011 ! ! A3 A(1,2,10) 108.6343 -DE/DX = -0.001 ! ! A4 A(3,2,9) 111.0415 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.3193 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.4314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1464 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9282 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.3646 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0605 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.24 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.823 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7812 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.532 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4422 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8184 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4765 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.604 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.8001 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) -152.29 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) 91.9343 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) 88.9018 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -34.5881 -DE/DX = 0.0002 ! ! D6 D(9,2,3,11) -150.3638 -DE/DX = 0.0002 ! ! D7 D(10,2,3,4) -150.7745 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) 85.7356 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -30.04 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.8438 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.0517 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.7693 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.7391 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.6347 -DE/DX = -0.0003 ! ! D15 D(8,3,4,7) 64.6478 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.5266 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5779 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.8603 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00599927 RMS(Int)= 0.00731417 Iteration 2 RMS(Cart)= 0.00005564 RMS(Int)= 0.00731400 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731400 Iteration 1 RMS(Cart)= 0.00373764 RMS(Int)= 0.00455846 Iteration 2 RMS(Cart)= 0.00232914 RMS(Int)= 0.00506523 Iteration 3 RMS(Cart)= 0.00145142 RMS(Int)= 0.00579939 Iteration 4 RMS(Cart)= 0.00090446 RMS(Int)= 0.00636565 Iteration 5 RMS(Cart)= 0.00056362 RMS(Int)= 0.00674977 Iteration 6 RMS(Cart)= 0.00035123 RMS(Int)= 0.00699916 Iteration 7 RMS(Cart)= 0.00021887 RMS(Int)= 0.00715802 Iteration 8 RMS(Cart)= 0.00013639 RMS(Int)= 0.00725827 Iteration 9 RMS(Cart)= 0.00008499 RMS(Int)= 0.00732120 Iteration 10 RMS(Cart)= 0.00005297 RMS(Int)= 0.00736060 Iteration 11 RMS(Cart)= 0.00003301 RMS(Int)= 0.00738521 Iteration 12 RMS(Cart)= 0.00002057 RMS(Int)= 0.00740058 Iteration 13 RMS(Cart)= 0.00001282 RMS(Int)= 0.00741016 Iteration 14 RMS(Cart)= 0.00000799 RMS(Int)= 0.00741614 Iteration 15 RMS(Cart)= 0.00000498 RMS(Int)= 0.00741986 Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.00742219 Iteration 17 RMS(Cart)= 0.00000193 RMS(Int)= 0.00742363 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00742454 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00742510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028009 1.014738 1.366848 2 6 0 0.002702 -0.002725 0.957934 3 6 0 1.412148 -0.610280 1.081156 4 6 0 2.520128 0.446982 1.139418 5 1 0 2.384325 1.105651 2.005768 6 1 0 3.511738 -0.013395 1.220281 7 1 0 2.519523 1.078593 0.241842 8 1 0 1.583148 -1.324070 0.265284 9 1 0 -0.270254 0.115625 -0.098146 10 1 0 -0.771241 -0.617109 1.429521 11 1 0 1.478113 -1.194171 2.009197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096990 0.000000 3 C 2.190059 1.539754 0.000000 4 C 2.620510 2.563709 1.532585 0.000000 5 H 2.497167 2.828177 2.178177 1.096745 0.000000 6 H 3.688950 3.518845 2.187214 1.096256 1.772094 7 H 2.785612 2.831329 2.187011 1.097531 1.769307 8 H 3.046193 2.173367 1.097445 2.186017 3.094304 9 H 1.735884 1.097186 2.179029 3.070438 3.528937 10 H 1.794226 1.094920 2.211017 3.471248 3.641094 11 H 2.749600 2.168302 1.098427 2.129718 2.471926 6 7 8 9 10 6 H 0.000000 7 H 1.770387 0.000000 8 H 2.519791 2.578786 0.000000 9 H 4.007288 2.970817 2.374847 0.000000 10 H 4.330377 3.887816 2.719998 1.766820 0.000000 11 H 2.480374 3.061623 1.751896 3.035333 2.393453 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4206406 8.3177681 7.3620247 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1409594181 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002244 0.002053 0.002166 Rot= 0.999999 -0.001569 -0.000387 -0.000448 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141059305 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001678514 -0.002481036 0.005830556 2 6 0.002300909 0.003820424 -0.009434645 3 6 -0.001057056 -0.000637392 0.009321564 4 6 0.000498757 -0.000094219 -0.005427699 5 1 -0.000283443 -0.000324213 -0.000037164 6 1 -0.000010132 -0.000005606 -0.000052685 7 1 0.000309916 0.000295115 -0.000006608 8 1 0.001399186 0.001120487 -0.000190694 9 1 -0.000866349 -0.001198194 -0.000557118 10 1 0.000597103 0.000864866 0.000869809 11 1 -0.001210378 -0.001360233 -0.000315315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009434645 RMS 0.002920141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005087680 RMS 0.001319580 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.01330 0.04035 0.04237 0.04889 Eigenvalues --- 0.05139 0.05351 0.07531 0.11060 0.12405 Eigenvalues --- 0.13035 0.14108 0.15145 0.15729 0.16930 Eigenvalues --- 0.22256 0.28927 0.30696 0.33199 0.33535 Eigenvalues --- 0.33668 0.33915 0.34043 0.34130 0.34604 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.68233502D-04 EMin= 2.95995007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01780121 RMS(Int)= 0.00031521 Iteration 2 RMS(Cart)= 0.00031854 RMS(Int)= 0.00007127 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007127 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07301 -0.00008 0.00000 -0.00045 -0.00045 2.07256 R2 2.90971 0.00034 0.00000 0.00286 0.00286 2.91258 R3 2.07338 0.00062 0.00000 -0.00032 -0.00032 2.07306 R4 2.06910 -0.00053 0.00000 -0.00001 -0.00001 2.06909 R5 2.89617 0.00007 0.00000 0.00014 0.00014 2.89631 R6 2.07387 -0.00037 0.00000 -0.00031 -0.00031 2.07356 R7 2.07573 0.00038 0.00000 -0.00021 -0.00021 2.07552 R8 2.07255 -0.00019 0.00000 -0.00002 -0.00002 2.07253 R9 2.07162 -0.00001 0.00000 0.00005 0.00005 2.07167 R10 2.07403 0.00018 0.00000 -0.00007 -0.00007 2.07396 A1 1.94096 0.00014 0.00000 0.00033 0.00014 1.94110 A2 1.82532 0.00212 0.00000 0.02322 0.02305 1.84837 A3 1.91782 -0.00196 0.00000 -0.02205 -0.02223 1.89560 A4 1.92550 0.00134 0.00000 0.01193 0.01186 1.93737 A5 1.97268 -0.00131 0.00000 -0.01000 -0.01008 1.96260 A6 1.87470 -0.00007 0.00000 -0.00086 -0.00081 1.87389 A7 1.97426 0.00006 0.00000 0.00074 0.00063 1.97489 A8 1.91747 0.00102 0.00000 0.00188 0.00176 1.91923 A9 1.90957 -0.00086 0.00000 0.00028 0.00015 1.90972 A10 1.94368 -0.00282 0.00000 -0.02279 -0.02276 1.92093 A11 1.86625 0.00276 0.00000 0.02168 0.02170 1.88795 A12 1.84732 -0.00012 0.00000 -0.00105 -0.00091 1.84640 A13 1.93351 -0.00067 0.00000 -0.00017 -0.00017 1.93334 A14 1.94661 -0.00002 0.00000 0.00019 0.00019 1.94681 A15 1.94498 0.00068 0.00000 -0.00018 -0.00018 1.94480 A16 1.88173 0.00024 0.00000 -0.00015 -0.00015 1.88158 A17 1.87583 0.00001 0.00000 0.00016 0.00016 1.87600 A18 1.87811 -0.00024 0.00000 0.00015 0.00015 1.87826 D1 -0.43983 -0.00509 0.00000 0.00000 -0.00000 -0.43983 D2 -2.62370 -0.00221 0.00000 0.02799 0.02801 -2.59569 D3 1.63857 -0.00216 0.00000 0.02803 0.02803 1.66660 D4 1.57738 -0.00159 0.00000 0.03594 0.03599 1.61337 D5 -0.60649 0.00128 0.00000 0.06393 0.06400 -0.54249 D6 -2.62741 0.00134 0.00000 0.06397 0.06402 -2.56338 D7 -2.60661 -0.00161 0.00000 0.03652 0.03646 -2.57016 D8 1.49270 0.00126 0.00000 0.06451 0.06446 1.55717 D9 -0.52821 0.00131 0.00000 0.06455 0.06449 -0.46373 D10 1.05193 0.00062 0.00000 0.01096 0.01096 1.06289 D11 -3.13509 0.00045 0.00000 0.01079 0.01078 -3.12430 D12 -1.03570 0.00060 0.00000 0.01099 0.01099 -1.02472 D13 -3.06161 -0.00019 0.00000 -0.00384 -0.00376 -3.06537 D14 -0.96544 -0.00035 0.00000 -0.00401 -0.00393 -0.96937 D15 1.13394 -0.00020 0.00000 -0.00381 -0.00373 1.13021 D16 -1.05130 -0.00021 0.00000 -0.00447 -0.00455 -1.05585 D17 1.04486 -0.00037 0.00000 -0.00465 -0.00473 1.04014 D18 -3.13894 -0.00022 0.00000 -0.00445 -0.00452 3.13972 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.055898 0.001800 NO RMS Displacement 0.017783 0.001200 NO Predicted change in Energy=-1.883614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028701 1.020352 1.353540 2 6 0 0.002973 0.001136 0.949730 3 6 0 1.412218 -0.608418 1.083834 4 6 0 2.522088 0.446896 1.143387 5 1 0 2.388891 1.102858 2.012182 6 1 0 3.513199 -0.015171 1.221004 7 1 0 2.520601 1.081322 0.247847 8 1 0 1.599280 -1.305131 0.257016 9 1 0 -0.290050 0.086045 -0.104013 10 1 0 -0.761686 -0.598515 1.454267 11 1 0 1.463509 -1.211533 2.000306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096754 0.000000 3 C 2.191320 1.541270 0.000000 4 C 2.622889 2.565569 1.532660 0.000000 5 H 2.507064 2.834643 2.178115 1.096737 0.000000 6 H 3.692551 3.520730 2.187436 1.096280 1.772010 7 H 2.779427 2.828054 2.186917 1.097492 1.769375 8 H 3.043117 2.175863 1.097283 2.169523 3.082613 9 H 1.750913 1.097017 2.188830 3.097474 3.562150 10 H 1.779928 1.094917 2.205262 3.460160 3.623820 11 H 2.761578 2.169664 1.098317 2.145993 2.492564 6 7 8 9 10 6 H 0.000000 7 H 1.770475 0.000000 8 H 2.501271 2.558139 0.000000 9 H 4.028724 3.002356 2.373875 0.000000 10 H 4.320804 3.879524 2.739869 1.766154 0.000000 11 H 2.497963 3.073391 1.751073 3.030980 2.371802 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4188011 8.3004814 7.3537455 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1061339671 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004915 0.002616 -0.005581 Rot= 0.999999 0.000276 0.001008 0.000339 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.141251365 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000953444 -0.001379390 0.003509191 2 6 0.001299980 0.001693841 -0.005665116 3 6 -0.000633732 -0.000265561 0.005004558 4 6 0.000244059 -0.000100966 -0.002798815 5 1 -0.000015498 0.000007120 -0.000019438 6 1 -0.000003319 -0.000009296 -0.000011424 7 1 0.000020585 0.000016847 -0.000001690 8 1 0.000040001 0.000042658 -0.000026326 9 1 -0.000103447 0.000019715 -0.000008425 10 1 0.000123361 0.000019536 0.000047864 11 1 -0.000018546 -0.000044504 -0.000030379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665116 RMS 0.001607159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870930 RMS 0.000690882 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.88D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.3673D+00 4.5928D-01 Trust test= 1.02D+00 RLast= 1.53D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01309 0.04029 0.04226 0.04890 Eigenvalues --- 0.05131 0.05350 0.07532 0.11035 0.12399 Eigenvalues --- 0.13036 0.14105 0.15121 0.15721 0.16971 Eigenvalues --- 0.22243 0.28921 0.30713 0.33199 0.33534 Eigenvalues --- 0.33662 0.33891 0.34046 0.34127 0.34605 Eigenvalues --- 0.348821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.36207927D-07 EMin= 2.95943455D-03 Quartic linear search produced a step of 0.04822. Iteration 1 RMS(Cart)= 0.00124044 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 0.00004 -0.00002 0.00016 0.00014 2.07271 R2 2.91258 -0.00001 0.00014 -0.00015 -0.00001 2.91257 R3 2.07306 0.00004 -0.00002 -0.00001 -0.00002 2.07304 R4 2.06909 -0.00007 -0.00000 -0.00014 -0.00014 2.06895 R5 2.89631 0.00001 0.00001 0.00003 0.00004 2.89635 R6 2.07356 -0.00000 -0.00001 0.00005 0.00004 2.07360 R7 2.07552 -0.00000 -0.00001 -0.00007 -0.00008 2.07544 R8 2.07253 -0.00001 -0.00000 0.00000 0.00000 2.07253 R9 2.07167 0.00000 0.00000 0.00000 0.00001 2.07168 R10 2.07396 0.00001 -0.00000 0.00002 0.00002 2.07398 A1 1.94110 -0.00001 0.00001 -0.00003 -0.00003 1.94107 A2 1.84837 0.00102 0.00111 -0.00047 0.00063 1.84900 A3 1.89560 -0.00097 -0.00107 0.00012 -0.00097 1.89463 A4 1.93737 0.00073 0.00057 0.00113 0.00170 1.93907 A5 1.96260 -0.00071 -0.00049 -0.00099 -0.00148 1.96113 A6 1.87389 0.00001 -0.00004 0.00027 0.00023 1.87412 A7 1.97489 0.00004 0.00003 0.00034 0.00036 1.97525 A8 1.91923 0.00005 0.00008 -0.00018 -0.00010 1.91912 A9 1.90972 -0.00005 0.00001 0.00006 0.00006 1.90979 A10 1.92093 -0.00107 -0.00110 0.00007 -0.00102 1.91990 A11 1.88795 0.00105 0.00105 -0.00032 0.00072 1.88867 A12 1.84640 -0.00001 -0.00004 0.00001 -0.00003 1.84638 A13 1.93334 -0.00001 -0.00001 0.00016 0.00015 1.93349 A14 1.94681 -0.00002 0.00001 -0.00012 -0.00012 1.94669 A15 1.94480 0.00003 -0.00001 0.00005 0.00005 1.94484 A16 1.88158 0.00002 -0.00001 0.00014 0.00014 1.88172 A17 1.87600 -0.00002 0.00001 -0.00017 -0.00016 1.87584 A18 1.87826 -0.00001 0.00001 -0.00007 -0.00006 1.87820 D1 -0.43983 -0.00287 -0.00000 0.00000 0.00000 -0.43983 D2 -2.59569 -0.00154 0.00135 -0.00020 0.00115 -2.59453 D3 1.66660 -0.00154 0.00135 -0.00014 0.00121 1.66781 D4 1.61337 -0.00114 0.00174 0.00012 0.00186 1.61523 D5 -0.54249 0.00019 0.00309 -0.00008 0.00301 -0.53948 D6 -2.56338 0.00019 0.00309 -0.00002 0.00307 -2.56032 D7 -2.57016 -0.00110 0.00176 0.00058 0.00233 -2.56782 D8 1.55717 0.00023 0.00311 0.00038 0.00349 1.56065 D9 -0.46373 0.00024 0.00311 0.00044 0.00354 -0.46018 D10 1.06289 0.00047 0.00053 -0.00156 -0.00103 1.06186 D11 -3.12430 0.00047 0.00052 -0.00135 -0.00083 -3.12513 D12 -1.02472 0.00047 0.00053 -0.00149 -0.00096 -1.02568 D13 -3.06537 -0.00025 -0.00018 -0.00150 -0.00167 -3.06704 D14 -0.96937 -0.00024 -0.00019 -0.00129 -0.00148 -0.97085 D15 1.13021 -0.00024 -0.00018 -0.00143 -0.00161 1.12860 D16 -1.05585 -0.00024 -0.00022 -0.00163 -0.00185 -1.05771 D17 1.04014 -0.00023 -0.00023 -0.00142 -0.00165 1.03848 D18 3.13972 -0.00024 -0.00022 -0.00156 -0.00178 3.13794 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004078 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-6.518399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028960 1.020517 1.353081 2 6 0 0.002901 0.001257 0.949191 3 6 0 1.412159 -0.608167 1.083683 4 6 0 2.522306 0.446859 1.143670 5 1 0 2.388561 1.103520 2.011853 6 1 0 3.513159 -0.015580 1.222399 7 1 0 2.521920 1.080769 0.247753 8 1 0 1.599880 -1.303918 0.256179 9 1 0 -0.292208 0.085185 -0.104036 10 1 0 -0.760322 -0.598276 1.455880 11 1 0 1.462924 -1.212326 1.999448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096829 0.000000 3 C 2.191349 1.541264 0.000000 4 C 2.623337 2.565889 1.532680 0.000000 5 H 2.507046 2.834715 2.178241 1.096738 0.000000 6 H 3.692856 3.520915 2.187374 1.096284 1.772102 7 H 2.780714 2.828926 2.186974 1.097501 1.769280 8 H 3.042911 2.175796 1.097302 2.168808 3.082234 9 H 1.751381 1.097005 2.190041 3.099850 3.563779 10 H 1.779311 1.094843 2.204155 3.459108 3.622248 11 H 2.762082 2.169675 1.098276 2.146519 2.494013 6 7 8 9 10 6 H 0.000000 7 H 1.770444 0.000000 8 H 2.500806 2.556747 0.000000 9 H 4.031179 3.005705 2.374733 0.000000 10 H 4.319339 3.879674 2.740030 1.766235 0.000000 11 H 2.497894 3.073791 1.751038 3.031281 2.369672 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4245209 8.2984489 7.3526796 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1037667171 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.11D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000277 0.000262 -0.000448 Rot= 1.000000 -0.000015 0.000061 0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.141252029 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000919885 -0.001379698 0.003408289 2 6 0.001238994 0.001694375 -0.005359107 3 6 -0.000547827 -0.000228832 0.004695423 4 6 0.000228178 -0.000082853 -0.002729824 5 1 -0.000001786 -0.000000179 -0.000002611 6 1 -0.000002374 -0.000000455 -0.000001797 7 1 0.000001912 -0.000000014 -0.000001318 8 1 0.000001832 -0.000004644 -0.000003102 9 1 -0.000002585 0.000002422 -0.000002159 10 1 0.000002107 0.000000744 -0.000001874 11 1 0.000001433 -0.000000866 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359107 RMS 0.001531514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760171 RMS 0.000662952 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.65D-07 DEPred=-6.52D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.10D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.01316 0.04021 0.04224 0.04893 Eigenvalues --- 0.05129 0.05335 0.07532 0.11030 0.12399 Eigenvalues --- 0.13036 0.14014 0.15114 0.15716 0.16931 Eigenvalues --- 0.22269 0.28926 0.30712 0.33202 0.33533 Eigenvalues --- 0.33681 0.33853 0.34047 0.34122 0.34602 Eigenvalues --- 0.348821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.16531016D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02690 -0.02690 Iteration 1 RMS(Cart)= 0.00008818 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 0.00000 0.00000 -0.00000 0.00000 2.07271 R2 2.91257 0.00001 -0.00000 0.00001 0.00001 2.91258 R3 2.07304 0.00000 -0.00000 0.00001 0.00001 2.07305 R4 2.06895 -0.00000 -0.00000 -0.00000 -0.00001 2.06895 R5 2.89635 -0.00000 0.00000 -0.00001 -0.00001 2.89634 R6 2.07360 0.00001 0.00000 0.00002 0.00002 2.07362 R7 2.07544 -0.00000 -0.00000 0.00000 -0.00000 2.07544 R8 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07253 R9 2.07168 -0.00000 0.00000 -0.00001 -0.00001 2.07167 R10 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A1 1.94107 -0.00002 -0.00000 -0.00004 -0.00004 1.94103 A2 1.84900 0.00104 0.00002 -0.00003 -0.00001 1.84899 A3 1.89463 -0.00098 -0.00003 0.00003 0.00001 1.89464 A4 1.93907 0.00054 0.00005 -0.00000 0.00004 1.93911 A5 1.96113 -0.00053 -0.00004 0.00003 -0.00001 1.96112 A6 1.87412 0.00001 0.00001 0.00000 0.00001 1.87412 A7 1.97525 0.00001 0.00001 0.00005 0.00006 1.97531 A8 1.91912 0.00004 -0.00000 0.00001 0.00000 1.91913 A9 1.90979 -0.00003 0.00000 -0.00002 -0.00002 1.90977 A10 1.91990 -0.00100 -0.00003 0.00002 -0.00001 1.91989 A11 1.88867 0.00101 0.00002 -0.00003 -0.00001 1.88866 A12 1.84638 -0.00001 -0.00000 -0.00003 -0.00003 1.84635 A13 1.93349 0.00000 0.00000 0.00001 0.00002 1.93351 A14 1.94669 -0.00000 -0.00000 -0.00003 -0.00003 1.94666 A15 1.94484 0.00000 0.00000 0.00001 0.00001 1.94485 A16 1.88172 0.00000 0.00000 0.00002 0.00003 1.88174 A17 1.87584 -0.00000 -0.00000 0.00001 0.00000 1.87584 A18 1.87820 -0.00000 -0.00000 -0.00002 -0.00002 1.87818 D1 -0.43983 -0.00276 0.00000 0.00000 0.00000 -0.43983 D2 -2.59453 -0.00149 0.00003 -0.00007 -0.00003 -2.59457 D3 1.66781 -0.00149 0.00003 -0.00002 0.00001 1.66782 D4 1.61523 -0.00112 0.00005 -0.00006 -0.00001 1.61522 D5 -0.53948 0.00014 0.00008 -0.00012 -0.00004 -0.53952 D6 -2.56032 0.00015 0.00008 -0.00008 0.00000 -2.56031 D7 -2.56782 -0.00110 0.00006 -0.00004 0.00002 -2.56780 D8 1.56065 0.00017 0.00009 -0.00010 -0.00001 1.56065 D9 -0.46018 0.00017 0.00010 -0.00006 0.00003 -0.46015 D10 1.06186 0.00046 -0.00003 -0.00015 -0.00018 1.06168 D11 -3.12513 0.00046 -0.00002 -0.00013 -0.00015 -3.12529 D12 -1.02568 0.00046 -0.00003 -0.00017 -0.00020 -1.02588 D13 -3.06704 -0.00024 -0.00005 -0.00009 -0.00014 -3.06718 D14 -0.97085 -0.00024 -0.00004 -0.00007 -0.00011 -0.97097 D15 1.12860 -0.00024 -0.00004 -0.00012 -0.00016 1.12844 D16 -1.05771 -0.00022 -0.00005 -0.00014 -0.00019 -1.05789 D17 1.03848 -0.00022 -0.00004 -0.00012 -0.00016 1.03832 D18 3.13794 -0.00022 -0.00005 -0.00016 -0.00021 3.13773 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.073143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R3 R(2,9) 1.097 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0967 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2151 -DE/DX = 0.0 ! ! A2 A(1,2,9) 105.9399 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.5543 -DE/DX = -0.001 ! ! A4 A(3,2,9) 111.1004 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.3643 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1736 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9577 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4227 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.0022 -DE/DX = -0.001 ! ! A11 A(4,3,11) 108.2128 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.7896 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7811 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5372 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4312 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8144 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4778 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6129 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -25.2002 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) -148.6559 -DE/DX = -0.0015 ! ! D3 D(1,2,3,11) 95.5587 -DE/DX = -0.0015 ! ! D4 D(9,2,3,4) 92.5458 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -30.9099 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -146.6953 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -147.1254 -DE/DX = -0.0011 ! ! D8 D(10,2,3,8) 89.4189 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -26.3665 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.8403 -DE/DX = 0.0005 ! ! D11 D(2,3,4,6) -179.0569 -DE/DX = 0.0005 ! ! D12 D(2,3,4,7) -58.767 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) -175.7285 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.6257 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.6642 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.6021 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.5007 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.7906 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00598397 RMS(Int)= 0.00731363 Iteration 2 RMS(Cart)= 0.00005584 RMS(Int)= 0.00731345 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731345 Iteration 1 RMS(Cart)= 0.00372734 RMS(Int)= 0.00455707 Iteration 2 RMS(Cart)= 0.00232225 RMS(Int)= 0.00506377 Iteration 3 RMS(Cart)= 0.00144683 RMS(Int)= 0.00579762 Iteration 4 RMS(Cart)= 0.00090142 RMS(Int)= 0.00636349 Iteration 5 RMS(Cart)= 0.00056161 RMS(Int)= 0.00674725 Iteration 6 RMS(Cart)= 0.00034990 RMS(Int)= 0.00699635 Iteration 7 RMS(Cart)= 0.00021800 RMS(Int)= 0.00715500 Iteration 8 RMS(Cart)= 0.00013582 RMS(Int)= 0.00725509 Iteration 9 RMS(Cart)= 0.00008462 RMS(Int)= 0.00731791 Iteration 10 RMS(Cart)= 0.00005272 RMS(Int)= 0.00735722 Iteration 11 RMS(Cart)= 0.00003285 RMS(Int)= 0.00738178 Iteration 12 RMS(Cart)= 0.00002047 RMS(Int)= 0.00739711 Iteration 13 RMS(Cart)= 0.00001275 RMS(Int)= 0.00740667 Iteration 14 RMS(Cart)= 0.00000794 RMS(Int)= 0.00741263 Iteration 15 RMS(Cart)= 0.00000495 RMS(Int)= 0.00741634 Iteration 16 RMS(Cart)= 0.00000308 RMS(Int)= 0.00741866 Iteration 17 RMS(Cart)= 0.00000192 RMS(Int)= 0.00742010 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.00742100 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00742156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016928 1.032126 1.320854 2 6 0 0.001895 -0.002016 0.955615 3 6 0 1.413367 -0.609949 1.072698 4 6 0 2.520577 0.447152 1.148475 5 1 0 2.382309 1.093447 2.023702 6 1 0 3.512344 -0.013668 1.225124 7 1 0 2.521501 1.091321 0.259895 8 1 0 1.587655 -1.311402 0.247048 9 1 0 -0.296447 0.071912 -0.097460 10 1 0 -0.763070 -0.591579 1.471301 11 1 0 1.479120 -1.207504 1.991849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096907 0.000000 3 C 2.191743 1.541279 0.000000 4 C 2.609759 2.565678 1.532683 0.000000 5 H 2.500819 2.829704 2.178260 1.096741 0.000000 6 H 3.682203 3.520799 2.187348 1.096281 1.772121 7 H 2.751865 2.833342 2.186991 1.097510 1.769293 8 H 3.036425 2.175131 1.097320 2.185274 3.093748 9 H 1.735441 1.097014 2.181208 3.103028 3.566315 10 H 1.793260 1.094846 2.212713 3.459120 3.610799 11 H 2.775669 2.170063 1.098286 2.129271 2.472072 6 7 8 9 10 6 H 0.000000 7 H 1.770435 0.000000 8 H 2.518963 2.577850 0.000000 9 H 4.032796 3.017901 2.362644 0.000000 10 H 4.321314 3.884336 2.746425 1.766060 0.000000 11 H 2.479337 3.061179 1.751258 3.025682 2.382803 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4240689 8.3047794 7.3526511 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1128557695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002243 0.002562 0.002308 Rot= 0.999999 -0.001589 -0.000410 -0.000416 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140602580 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001532490 -0.002193805 0.005899993 2 6 0.002106189 0.003437664 -0.009551195 3 6 -0.001018572 -0.000647809 0.009264392 4 6 0.000513289 -0.000017305 -0.005355333 5 1 -0.000283505 -0.000320452 -0.000045126 6 1 -0.000007446 -0.000003831 -0.000051181 7 1 0.000308412 0.000292173 -0.000002413 8 1 0.001401965 0.001134461 -0.000175667 9 1 -0.000887916 -0.001229394 -0.000476489 10 1 0.000623381 0.000907531 0.000834155 11 1 -0.001223306 -0.001359233 -0.000341137 ------------------------------------------------------------------- Cartesian Forces: Max 0.009551195 RMS 0.002898414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005029477 RMS 0.001307478 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01316 0.04010 0.04236 0.04892 Eigenvalues --- 0.05137 0.05336 0.07532 0.11030 0.12404 Eigenvalues --- 0.13034 0.14018 0.15094 0.15719 0.16936 Eigenvalues --- 0.22281 0.28930 0.30694 0.33203 0.33534 Eigenvalues --- 0.33682 0.33852 0.34047 0.34122 0.34602 Eigenvalues --- 0.348781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82327672D-04 EMin= 2.93421221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01834531 RMS(Int)= 0.00033609 Iteration 2 RMS(Cart)= 0.00033754 RMS(Int)= 0.00007813 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007813 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07285 -0.00008 0.00000 -0.00031 -0.00031 2.07254 R2 2.91260 0.00033 0.00000 0.00290 0.00290 2.91550 R3 2.07306 0.00062 0.00000 -0.00023 -0.00023 2.07283 R4 2.06896 -0.00053 0.00000 -0.00021 -0.00021 2.06875 R5 2.89635 0.00008 0.00000 0.00009 0.00009 2.89644 R6 2.07363 -0.00037 0.00000 -0.00006 -0.00006 2.07358 R7 2.07546 0.00038 0.00000 -0.00027 -0.00027 2.07519 R8 2.07254 -0.00019 0.00000 -0.00017 -0.00017 2.07237 R9 2.07167 -0.00001 0.00000 -0.00001 -0.00001 2.07166 R10 2.07399 0.00017 0.00000 0.00002 0.00002 2.07402 A1 1.94151 0.00014 0.00000 0.00032 0.00011 1.94162 A2 1.82496 0.00209 0.00000 0.02313 0.02293 1.84789 A3 1.91649 -0.00194 0.00000 -0.02268 -0.02289 1.89360 A4 1.92683 0.00133 0.00000 0.01388 0.01381 1.94063 A5 1.97325 -0.00130 0.00000 -0.01119 -0.01127 1.96197 A6 1.87383 -0.00007 0.00000 -0.00082 -0.00076 1.87307 A7 1.97498 0.00008 0.00000 0.00193 0.00181 1.97679 A8 1.91818 0.00102 0.00000 0.00196 0.00185 1.92002 A9 1.91028 -0.00088 0.00000 -0.00007 -0.00022 1.91007 A10 1.94266 -0.00281 0.00000 -0.02352 -0.02348 1.91918 A11 1.86568 0.00273 0.00000 0.02176 0.02177 1.88745 A12 1.84668 -0.00011 0.00000 -0.00142 -0.00128 1.84540 A13 1.93351 -0.00067 0.00000 0.00016 0.00016 1.93367 A14 1.94665 -0.00002 0.00000 -0.00034 -0.00034 1.94631 A15 1.94485 0.00068 0.00000 -0.00008 -0.00008 1.94478 A16 1.88175 0.00024 0.00000 0.00040 0.00040 1.88214 A17 1.87584 0.00001 0.00000 0.00011 0.00011 1.87595 A18 1.87818 -0.00024 0.00000 -0.00023 -0.00023 1.87795 D1 -0.37700 -0.00503 0.00000 0.00000 -0.00000 -0.37700 D2 -2.56060 -0.00218 0.00000 0.02803 0.02805 -2.53255 D3 1.70164 -0.00213 0.00000 0.02867 0.02866 1.73031 D4 1.64090 -0.00156 0.00000 0.03707 0.03713 1.67803 D5 -0.54270 0.00129 0.00000 0.06510 0.06518 -0.47752 D6 -2.56364 0.00134 0.00000 0.06574 0.06580 -2.49785 D7 -2.54287 -0.00158 0.00000 0.03828 0.03820 -2.50467 D8 1.55671 0.00127 0.00000 0.06630 0.06625 1.62296 D9 -0.46424 0.00132 0.00000 0.06695 0.06687 -0.39737 D10 1.05122 0.00060 0.00000 0.00734 0.00735 1.05856 D11 -3.13575 0.00044 0.00000 0.00772 0.00773 -3.12803 D12 -1.03635 0.00059 0.00000 0.00714 0.00715 -1.02920 D13 -3.06164 -0.00018 0.00000 -0.00704 -0.00696 -3.06860 D14 -0.96543 -0.00035 0.00000 -0.00666 -0.00658 -0.97201 D15 1.13398 -0.00020 0.00000 -0.00723 -0.00716 1.12682 D16 -1.05296 -0.00020 0.00000 -0.00845 -0.00853 -1.06150 D17 1.04325 -0.00037 0.00000 -0.00807 -0.00815 1.03510 D18 -3.14053 -0.00022 0.00000 -0.00865 -0.00873 3.13393 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.055573 0.001800 NO RMS Displacement 0.018324 0.001200 NO Predicted change in Energy=-1.959089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018647 1.036843 1.307916 2 6 0 0.001663 0.001361 0.947073 3 6 0 1.413448 -0.607608 1.074738 4 6 0 2.522855 0.447096 1.152674 5 1 0 2.385555 1.092498 2.028600 6 1 0 3.513472 -0.016247 1.228893 7 1 0 2.525741 1.092339 0.264861 8 1 0 1.604570 -1.291179 0.237929 9 1 0 -0.319096 0.042504 -0.101066 10 1 0 -0.751696 -0.572584 1.496146 11 1 0 1.464456 -1.225182 1.981338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096743 0.000000 3 C 2.193054 1.542815 0.000000 4 C 2.613644 2.568533 1.532730 0.000000 5 H 2.510511 2.836058 2.178350 1.096650 0.000000 6 H 3.686611 3.523143 2.187138 1.096274 1.772299 7 H 2.750446 2.833129 2.186988 1.097523 1.769302 8 H 3.033050 2.177810 1.097290 2.168319 3.081940 9 H 1.750489 1.096893 2.192457 3.132450 3.599042 10 H 1.778496 1.094734 2.206051 3.446797 3.591427 11 H 2.787445 2.171147 1.098146 2.145555 2.494453 6 7 8 9 10 6 H 0.000000 7 H 1.770291 0.000000 8 H 2.500273 2.555472 0.000000 9 H 4.057193 3.054366 2.365189 0.000000 10 H 4.309593 3.876806 2.766131 1.765378 0.000000 11 H 2.495228 3.073031 1.750275 3.020678 2.360641 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4429223 8.2824546 7.3411673 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0726766845 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.004952 0.002728 -0.005975 Rot= 0.999999 0.000210 0.001035 0.000306 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140801854 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000816063 -0.001203066 0.003450221 2 6 0.001188918 0.001609671 -0.005492111 3 6 -0.000581667 -0.000384397 0.004690516 4 6 0.000184504 -0.000023771 -0.002823472 5 1 0.000013429 0.000018464 0.000043217 6 1 0.000017928 0.000007634 0.000039090 7 1 -0.000021564 0.000006167 0.000028299 8 1 0.000005601 0.000098767 -0.000000069 9 1 0.000016624 -0.000089954 0.000004093 10 1 0.000029039 0.000011687 0.000074115 11 1 -0.000036749 -0.000051203 -0.000013899 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492111 RMS 0.001544426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728018 RMS 0.000656127 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 95 out of 101 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= -1.99D-04 DEPred=-1.96D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.3673D+00 4.7261D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01280 0.04025 0.04224 0.04893 Eigenvalues --- 0.05125 0.05333 0.07533 0.11060 0.12401 Eigenvalues --- 0.13036 0.14021 0.15118 0.15754 0.16897 Eigenvalues --- 0.22265 0.28932 0.30734 0.33202 0.33534 Eigenvalues --- 0.33675 0.33868 0.34035 0.34125 0.34603 Eigenvalues --- 0.348811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.81921627D-07 EMin= 2.93605406D-03 Quartic linear search produced a step of 0.04734. Iteration 1 RMS(Cart)= 0.00117286 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07254 0.00001 -0.00001 0.00005 0.00003 2.07258 R2 2.91550 -0.00009 0.00014 -0.00019 -0.00006 2.91544 R3 2.07283 -0.00001 -0.00001 -0.00016 -0.00017 2.07265 R4 2.06875 0.00001 -0.00001 0.00011 0.00010 2.06885 R5 2.89644 0.00001 0.00000 0.00005 0.00005 2.89649 R6 2.07358 -0.00006 -0.00000 -0.00014 -0.00014 2.07343 R7 2.07519 0.00002 -0.00001 -0.00004 -0.00005 2.07514 R8 2.07237 0.00004 -0.00001 0.00017 0.00016 2.07253 R9 2.07166 0.00002 -0.00000 0.00006 0.00006 2.07171 R10 2.07402 -0.00002 0.00000 -0.00008 -0.00008 2.07394 A1 1.94162 -0.00002 0.00001 -0.00001 -0.00001 1.94161 A2 1.84789 0.00108 0.00109 0.00047 0.00154 1.84943 A3 1.89360 -0.00096 -0.00108 -0.00005 -0.00114 1.89246 A4 1.94063 0.00048 0.00065 -0.00049 0.00016 1.94079 A5 1.96197 -0.00057 -0.00053 -0.00014 -0.00068 1.96130 A6 1.87307 0.00005 -0.00004 0.00027 0.00024 1.87331 A7 1.97679 -0.00011 0.00009 -0.00083 -0.00075 1.97604 A8 1.92002 0.00007 0.00009 -0.00043 -0.00035 1.91967 A9 1.91007 0.00000 -0.00001 0.00062 0.00060 1.91067 A10 1.91918 -0.00096 -0.00111 0.00025 -0.00086 1.91832 A11 1.88745 0.00105 0.00103 0.00014 0.00117 1.88862 A12 1.84540 -0.00002 -0.00006 0.00035 0.00030 1.84570 A13 1.93367 0.00000 0.00001 0.00007 0.00008 1.93375 A14 1.94631 0.00002 -0.00002 0.00035 0.00034 1.94665 A15 1.94478 -0.00000 -0.00000 -0.00025 -0.00025 1.94452 A16 1.88214 -0.00003 0.00002 -0.00040 -0.00038 1.88176 A17 1.87595 -0.00001 0.00001 -0.00011 -0.00011 1.87585 A18 1.87795 0.00001 -0.00001 0.00032 0.00031 1.87826 D1 -0.37700 -0.00273 -0.00000 0.00000 0.00000 -0.37699 D2 -2.53255 -0.00144 0.00133 0.00060 0.00193 -2.53062 D3 1.73031 -0.00146 0.00136 0.00007 0.00142 1.73173 D4 1.67803 -0.00108 0.00176 0.00026 0.00202 1.68006 D5 -0.47752 0.00021 0.00309 0.00087 0.00396 -0.47357 D6 -2.49785 0.00019 0.00311 0.00033 0.00345 -2.49440 D7 -2.50467 -0.00106 0.00181 0.00017 0.00197 -2.50270 D8 1.62296 0.00022 0.00314 0.00077 0.00390 1.62686 D9 -0.39737 0.00020 0.00317 0.00024 0.00340 -0.39397 D10 1.05856 0.00047 0.00035 0.00119 0.00154 1.06010 D11 -3.12803 0.00045 0.00037 0.00097 0.00133 -3.12669 D12 -1.02920 0.00048 0.00034 0.00145 0.00179 -1.02741 D13 -3.06860 -0.00025 -0.00033 0.00021 -0.00011 -3.06871 D14 -0.97201 -0.00027 -0.00031 -0.00001 -0.00031 -0.97232 D15 1.12682 -0.00024 -0.00034 0.00048 0.00014 1.12696 D16 -1.06150 -0.00020 -0.00040 0.00084 0.00043 -1.06106 D17 1.03510 -0.00022 -0.00039 0.00062 0.00023 1.03533 D18 3.13393 -0.00019 -0.00041 0.00111 0.00069 3.13462 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003452 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-6.273529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017849 1.037373 1.306837 2 6 0 0.002037 0.001688 0.946501 3 6 0 1.413404 -0.607982 1.075073 4 6 0 2.522588 0.447004 1.152900 5 1 0 2.385722 1.091968 2.029322 6 1 0 3.513548 -0.015784 1.228449 7 1 0 2.524353 1.092741 0.265498 8 1 0 1.604901 -1.290434 0.237538 9 1 0 -0.319200 0.040677 -0.101478 10 1 0 -0.751055 -0.570964 1.497397 11 1 0 1.463873 -1.226447 1.981064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096760 0.000000 3 C 2.193033 1.542785 0.000000 4 C 2.612672 2.567895 1.532756 0.000000 5 H 2.510402 2.836048 2.178492 1.096735 0.000000 6 H 3.685926 3.522855 2.187425 1.096303 1.772147 7 H 2.747770 2.831297 2.186797 1.097480 1.769264 8 H 3.032392 2.177471 1.097213 2.167655 3.081560 9 H 1.751447 1.096801 2.192475 3.132783 3.600296 10 H 1.777823 1.094790 2.205586 3.445530 3.589939 11 H 2.788362 2.171543 1.098119 2.146432 2.495433 6 7 8 9 10 6 H 0.000000 7 H 1.770483 0.000000 8 H 2.499914 2.554544 0.000000 9 H 4.057321 3.054063 2.364096 0.000000 10 H 4.308990 3.874763 2.766841 1.765504 0.000000 11 H 2.496658 3.073503 1.750391 3.020254 2.359978 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4288684 8.2858358 7.3433008 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0763708555 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.09D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000322 -0.000048 -0.000374 Rot= 1.000000 0.000035 0.000074 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140802492 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000797055 -0.001169013 0.003298683 2 6 0.001094709 0.001452188 -0.005165846 3 6 -0.000511135 -0.000247124 0.004469204 4 6 0.000224029 -0.000036637 -0.002613465 5 1 0.000001314 -0.000000036 0.000004740 6 1 0.000002350 0.000002863 0.000005564 7 1 -0.000003414 -0.000000790 0.000005201 8 1 -0.000002756 0.000004397 0.000000216 9 1 -0.000000397 -0.000001471 -0.000002493 10 1 -0.000002302 -0.000005045 -0.000001631 11 1 -0.000005342 0.000000668 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165846 RMS 0.001457004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615643 RMS 0.000628135 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.38D-07 DEPred=-6.27D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.18D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.01276 0.04031 0.04216 0.04886 Eigenvalues --- 0.05126 0.05304 0.07530 0.11058 0.12390 Eigenvalues --- 0.13034 0.13969 0.15118 0.15774 0.16951 Eigenvalues --- 0.22308 0.28841 0.30768 0.33220 0.33535 Eigenvalues --- 0.33650 0.33851 0.34010 0.34123 0.34603 Eigenvalues --- 0.348831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.01947448D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01559 -0.01559 Iteration 1 RMS(Cart)= 0.00007977 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R2 2.91544 -0.00000 -0.00000 0.00000 0.00000 2.91544 R3 2.07265 0.00000 -0.00000 0.00001 0.00001 2.07266 R4 2.06885 0.00000 0.00000 0.00001 0.00001 2.06886 R5 2.89649 0.00001 0.00000 0.00002 0.00002 2.89651 R6 2.07343 -0.00000 -0.00000 -0.00001 -0.00001 2.07342 R7 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07514 R8 2.07253 0.00000 0.00000 0.00001 0.00001 2.07254 R9 2.07171 0.00000 0.00000 0.00000 0.00000 2.07172 R10 2.07394 -0.00000 -0.00000 -0.00001 -0.00001 2.07392 A1 1.94161 -0.00002 -0.00000 -0.00005 -0.00005 1.94156 A2 1.84943 0.00099 0.00002 -0.00001 0.00001 1.84944 A3 1.89246 -0.00092 -0.00002 0.00007 0.00005 1.89251 A4 1.94079 0.00051 0.00000 -0.00001 -0.00001 1.94079 A5 1.96130 -0.00051 -0.00001 0.00002 0.00001 1.96131 A6 1.87331 0.00001 0.00000 -0.00002 -0.00001 1.87330 A7 1.97604 0.00001 -0.00001 0.00000 -0.00001 1.97603 A8 1.91967 0.00003 -0.00001 -0.00003 -0.00004 1.91963 A9 1.91067 -0.00003 0.00001 -0.00003 -0.00003 1.91064 A10 1.91832 -0.00095 -0.00001 0.00001 -0.00000 1.91832 A11 1.88862 0.00096 0.00002 0.00003 0.00005 1.88867 A12 1.84570 -0.00001 0.00000 0.00002 0.00003 1.84573 A13 1.93375 -0.00000 0.00000 -0.00002 -0.00002 1.93373 A14 1.94665 0.00001 0.00001 0.00004 0.00004 1.94669 A15 1.94452 -0.00000 -0.00000 -0.00001 -0.00002 1.94451 A16 1.88176 -0.00000 -0.00001 -0.00004 -0.00005 1.88172 A17 1.87585 0.00000 -0.00000 0.00000 -0.00000 1.87584 A18 1.87826 0.00000 0.00000 0.00003 0.00004 1.87830 D1 -0.37699 -0.00262 0.00000 0.00000 0.00000 -0.37699 D2 -2.53062 -0.00141 0.00003 0.00001 0.00004 -2.53058 D3 1.73173 -0.00141 0.00002 0.00001 0.00004 1.73177 D4 1.68006 -0.00106 0.00003 -0.00005 -0.00002 1.68004 D5 -0.47357 0.00014 0.00006 -0.00005 0.00002 -0.47355 D6 -2.49440 0.00014 0.00005 -0.00004 0.00002 -2.49438 D7 -2.50270 -0.00105 0.00003 -0.00007 -0.00003 -2.50273 D8 1.62686 0.00016 0.00006 -0.00006 0.00000 1.62687 D9 -0.39397 0.00016 0.00005 -0.00005 0.00000 -0.39397 D10 1.06010 0.00044 0.00002 0.00016 0.00018 1.06028 D11 -3.12669 0.00044 0.00002 0.00012 0.00014 -3.12655 D12 -1.02741 0.00044 0.00003 0.00018 0.00021 -1.02720 D13 -3.06871 -0.00023 -0.00000 0.00013 0.00013 -3.06859 D14 -0.97232 -0.00023 -0.00000 0.00009 0.00008 -0.97224 D15 1.12696 -0.00023 0.00000 0.00015 0.00015 1.12711 D16 -1.06106 -0.00021 0.00001 0.00018 0.00019 -1.06087 D17 1.03533 -0.00021 0.00000 0.00014 0.00014 1.03548 D18 3.13462 -0.00021 0.00001 0.00020 0.00021 3.13483 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-8.120760D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0967 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.2462 -DE/DX = 0.0 ! ! A2 A(1,2,9) 105.9645 -DE/DX = 0.001 ! ! A3 A(1,2,10) 108.43 -DE/DX = -0.0009 ! ! A4 A(3,2,9) 111.1993 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.3741 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.3328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.219 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9892 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4732 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.9115 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.2099 -DE/DX = 0.001 ! ! A12 A(8,3,11) 105.7506 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7958 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5347 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.4129 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8172 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.478 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6165 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -21.6002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,8) -144.9939 -DE/DX = -0.0014 ! ! D3 D(1,2,3,11) 99.2209 -DE/DX = -0.0014 ! ! D4 D(9,2,3,4) 96.2602 -DE/DX = -0.0011 ! ! D5 D(9,2,3,8) -27.1334 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -142.9186 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -143.3939 -DE/DX = -0.001 ! ! D8 D(10,2,3,8) 93.2124 -DE/DX = 0.0002 ! ! D9 D(10,2,3,11) -22.5728 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.7392 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.1463 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.8662 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.8244 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.7099 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.5702 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -60.7944 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.3201 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.6002 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596992 RMS(Int)= 0.00731285 Iteration 2 RMS(Cart)= 0.00005601 RMS(Int)= 0.00731268 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731268 Iteration 1 RMS(Cart)= 0.00371798 RMS(Int)= 0.00455571 Iteration 2 RMS(Cart)= 0.00231600 RMS(Int)= 0.00506234 Iteration 3 RMS(Cart)= 0.00144267 RMS(Int)= 0.00579587 Iteration 4 RMS(Cart)= 0.00089866 RMS(Int)= 0.00636138 Iteration 5 RMS(Cart)= 0.00055979 RMS(Int)= 0.00674480 Iteration 6 RMS(Cart)= 0.00034870 RMS(Int)= 0.00699363 Iteration 7 RMS(Cart)= 0.00021721 RMS(Int)= 0.00715207 Iteration 8 RMS(Cart)= 0.00013530 RMS(Int)= 0.00725201 Iteration 9 RMS(Cart)= 0.00008428 RMS(Int)= 0.00731473 Iteration 10 RMS(Cart)= 0.00005250 RMS(Int)= 0.00735397 Iteration 11 RMS(Cart)= 0.00003270 RMS(Int)= 0.00737848 Iteration 12 RMS(Cart)= 0.00002037 RMS(Int)= 0.00739377 Iteration 13 RMS(Cart)= 0.00001269 RMS(Int)= 0.00740330 Iteration 14 RMS(Cart)= 0.00000790 RMS(Int)= 0.00740925 Iteration 15 RMS(Cart)= 0.00000492 RMS(Int)= 0.00741295 Iteration 16 RMS(Cart)= 0.00000307 RMS(Int)= 0.00741526 Iteration 17 RMS(Cart)= 0.00000191 RMS(Int)= 0.00741670 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00741759 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00741815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006991 1.047695 1.273784 2 6 0 0.001135 -0.001167 0.953077 3 6 0 1.414598 -0.609437 1.064182 4 6 0 2.521029 0.447187 1.157702 5 1 0 2.379993 1.081505 2.041221 6 1 0 3.512880 -0.014080 1.230849 7 1 0 2.523869 1.103293 0.277941 8 1 0 1.592431 -1.297640 0.228337 9 1 0 -0.323326 0.027598 -0.094248 10 1 0 -0.753207 -0.563767 1.512576 11 1 0 1.479912 -1.221346 1.973681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096828 0.000000 3 C 2.193385 1.542795 0.000000 4 C 2.600956 2.567637 1.532772 0.000000 5 H 2.507547 2.831113 2.178503 1.096748 0.000000 6 H 3.676779 3.522737 2.187468 1.096306 1.772129 7 H 2.720303 2.835459 2.186802 1.097480 1.769274 8 H 3.025179 2.176767 1.097217 2.184133 3.093078 9 H 1.735563 1.096810 2.183610 3.135887 3.602621 10 H 1.791834 1.094801 2.214164 3.445082 3.578174 11 H 2.801657 2.171923 1.098128 2.129260 2.473424 6 7 8 9 10 6 H 0.000000 7 H 1.770508 0.000000 8 H 2.518071 2.575755 0.000000 9 H 4.058829 3.066294 2.351689 0.000000 10 H 4.310571 3.878484 2.773059 1.765331 0.000000 11 H 2.478356 3.060935 1.750630 3.014607 2.373152 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4274803 8.2916376 7.3434625 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0847332357 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.06D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002186 0.002944 0.002449 Rot= 0.999999 -0.001584 -0.000421 -0.000381 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140178790 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001353097 -0.001866373 0.005820002 2 6 0.001875427 0.002994441 -0.009438948 3 6 -0.000965538 -0.000648700 0.009023629 4 6 0.000514777 0.000058168 -0.005188430 5 1 -0.000282665 -0.000315614 -0.000050577 6 1 -0.000004310 -0.000001728 -0.000047432 7 1 0.000305334 0.000289550 0.000003297 8 1 0.001402161 0.001151308 -0.000159547 9 1 -0.000903968 -0.001256263 -0.000391186 10 1 0.000649996 0.000949381 0.000795566 11 1 -0.001238117 -0.001354170 -0.000366374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009438948 RMS 0.002819929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004867929 RMS 0.001272380 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.01275 0.04019 0.04228 0.04886 Eigenvalues --- 0.05134 0.05305 0.07530 0.11060 0.12396 Eigenvalues --- 0.13033 0.13972 0.15098 0.15778 0.16958 Eigenvalues --- 0.22317 0.28846 0.30749 0.33221 0.33536 Eigenvalues --- 0.33652 0.33850 0.34010 0.34123 0.34603 Eigenvalues --- 0.348801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.96767245D-04 EMin= 2.92734369D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01884140 RMS(Int)= 0.00035722 Iteration 2 RMS(Cart)= 0.00036080 RMS(Int)= 0.00008285 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008285 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 -0.00007 0.00000 -0.00052 -0.00052 2.07218 R2 2.91546 0.00031 0.00000 0.00270 0.00270 2.91816 R3 2.07267 0.00061 0.00000 -0.00026 -0.00026 2.07241 R4 2.06887 -0.00053 0.00000 0.00000 0.00000 2.06888 R5 2.89652 0.00008 0.00000 0.00038 0.00038 2.89690 R6 2.07344 -0.00037 0.00000 -0.00037 -0.00037 2.07307 R7 2.07516 0.00038 0.00000 -0.00033 -0.00033 2.07483 R8 2.07255 -0.00019 0.00000 0.00008 0.00008 2.07263 R9 2.07172 -0.00001 0.00000 0.00010 0.00010 2.07182 R10 2.07394 0.00017 0.00000 -0.00024 -0.00024 2.07370 A1 1.94202 0.00013 0.00000 -0.00010 -0.00032 1.94170 A2 1.82547 0.00203 0.00000 0.02410 0.02390 1.84937 A3 1.91439 -0.00189 0.00000 -0.02282 -0.02303 1.89136 A4 1.92851 0.00131 0.00000 0.01385 0.01378 1.94229 A5 1.97344 -0.00127 0.00000 -0.01146 -0.01154 1.96190 A6 1.87302 -0.00006 0.00000 -0.00092 -0.00086 1.87216 A7 1.97571 0.00009 0.00000 0.00116 0.00104 1.97675 A8 1.91869 0.00102 0.00000 0.00138 0.00124 1.91994 A9 1.91116 -0.00089 0.00000 -0.00020 -0.00035 1.91081 A10 1.94106 -0.00275 0.00000 -0.02399 -0.02395 1.91711 A11 1.86571 0.00268 0.00000 0.02308 0.02310 1.88881 A12 1.84604 -0.00010 0.00000 -0.00066 -0.00050 1.84554 A13 1.93373 -0.00066 0.00000 -0.00009 -0.00009 1.93364 A14 1.94668 -0.00002 0.00000 0.00059 0.00059 1.94728 A15 1.94451 0.00067 0.00000 -0.00052 -0.00052 1.94399 A16 1.88172 0.00023 0.00000 -0.00057 -0.00057 1.88115 A17 1.87585 0.00001 0.00000 0.00003 0.00003 1.87587 A18 1.87830 -0.00024 0.00000 0.00056 0.00056 1.87886 D1 -0.31416 -0.00487 0.00000 0.00000 0.00000 -0.31416 D2 -2.49662 -0.00210 0.00000 0.02967 0.02970 -2.46692 D3 1.76559 -0.00204 0.00000 0.02980 0.02979 1.79538 D4 1.70569 -0.00148 0.00000 0.03808 0.03814 1.74384 D5 -0.47676 0.00129 0.00000 0.06775 0.06784 -0.40892 D6 -2.49774 0.00134 0.00000 0.06788 0.06793 -2.42980 D7 -2.47780 -0.00150 0.00000 0.03895 0.03888 -2.43892 D8 1.62293 0.00126 0.00000 0.06863 0.06857 1.69150 D9 -0.39804 0.00132 0.00000 0.06875 0.06867 -0.32938 D10 1.04981 0.00057 0.00000 0.01063 0.01063 1.06044 D11 -3.13703 0.00041 0.00000 0.01024 0.01024 -3.12679 D12 -1.03768 0.00055 0.00000 0.01100 0.01100 -1.02668 D13 -3.06306 -0.00017 0.00000 -0.00547 -0.00538 -3.06843 D14 -0.96670 -0.00034 0.00000 -0.00586 -0.00577 -0.97247 D15 1.13264 -0.00019 0.00000 -0.00510 -0.00501 1.12764 D16 -1.05593 -0.00019 0.00000 -0.00548 -0.00557 -1.06150 D17 1.04042 -0.00035 0.00000 -0.00587 -0.00596 1.03446 D18 3.13977 -0.00020 0.00000 -0.00511 -0.00520 3.13457 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.058392 0.001800 NO RMS Displacement 0.018824 0.001200 NO Predicted change in Energy=-2.035814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007237 1.052173 1.259170 2 6 0 0.001314 0.001983 0.943810 3 6 0 1.414682 -0.607852 1.066767 4 6 0 2.522960 0.446990 1.161873 5 1 0 2.383834 1.079071 2.047349 6 1 0 3.514492 -0.015401 1.233011 7 1 0 2.525064 1.105368 0.283965 8 1 0 1.609517 -1.277345 0.219845 9 1 0 -0.345412 -0.003301 -0.096595 10 1 0 -0.741054 -0.542245 1.536513 11 1 0 1.464163 -1.239602 1.963394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096551 0.000000 3 C 2.194210 1.544224 0.000000 4 C 2.603384 2.569879 1.532976 0.000000 5 H 2.517771 2.838013 2.178648 1.096791 0.000000 6 H 3.680078 3.525104 2.188112 1.096359 1.771837 7 H 2.714111 2.832343 2.186515 1.097355 1.769226 8 H 3.020057 2.178790 1.097023 2.166825 3.080915 9 H 1.751139 1.096672 2.194727 3.164500 3.635493 10 H 1.776957 1.094802 2.207298 3.431141 3.557323 11 H 2.813038 2.172789 1.097951 2.146644 2.495815 6 7 8 9 10 6 H 0.000000 7 H 1.770813 0.000000 8 H 2.499588 2.553362 0.000000 9 H 4.082506 3.100581 2.354797 0.000000 10 H 4.298762 3.866656 2.792700 1.764662 0.000000 11 H 2.497194 3.073251 1.750004 3.007749 2.351918 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4343831 8.2734945 7.3341227 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0496836856 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005263 0.001996 -0.006416 Rot= 0.999999 0.000286 0.001107 0.000302 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140384944 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000743577 -0.000893057 0.003237238 2 6 0.000976188 0.001210381 -0.005118582 3 6 -0.000511828 -0.000231331 0.004286655 4 6 0.000124190 -0.000023187 -0.002295610 5 1 -0.000012119 0.000023570 -0.000030474 6 1 -0.000043288 -0.000032187 -0.000042302 7 1 0.000033918 0.000014015 -0.000043345 8 1 0.000051012 -0.000011703 -0.000042170 9 1 0.000006930 -0.000063910 0.000013560 10 1 0.000067432 0.000073854 0.000071151 11 1 0.000051142 -0.000066445 -0.000036120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118582 RMS 0.001397687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479341 RMS 0.000596695 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.04D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.3673D+00 4.8776D-01 Trust test= 1.01D+00 RLast= 1.63D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.01252 0.04014 0.04216 0.04886 Eigenvalues --- 0.05123 0.05303 0.07535 0.11130 0.12388 Eigenvalues --- 0.13034 0.13965 0.15120 0.15837 0.16898 Eigenvalues --- 0.22303 0.28836 0.30785 0.33221 0.33537 Eigenvalues --- 0.33656 0.33833 0.34020 0.34122 0.34603 Eigenvalues --- 0.348831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.76276545D-07 EMin= 2.92539557D-03 Quartic linear search produced a step of 0.04348. Iteration 1 RMS(Cart)= 0.00141543 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07218 0.00008 -0.00002 0.00027 0.00025 2.07243 R2 2.91816 -0.00001 0.00012 -0.00014 -0.00002 2.91814 R3 2.07241 -0.00001 -0.00001 -0.00018 -0.00019 2.07221 R4 2.06888 -0.00004 0.00000 -0.00002 -0.00002 2.06886 R5 2.89690 -0.00009 0.00002 -0.00026 -0.00024 2.89666 R6 2.07307 0.00005 -0.00002 0.00021 0.00019 2.07326 R7 2.07483 0.00001 -0.00001 -0.00001 -0.00003 2.07480 R8 2.07263 -0.00001 0.00000 -0.00002 -0.00001 2.07262 R9 2.07182 -0.00003 0.00000 -0.00007 -0.00006 2.07176 R10 2.07370 0.00004 -0.00001 0.00013 0.00012 2.07382 A1 1.94170 0.00006 -0.00001 0.00044 0.00042 1.94212 A2 1.84937 0.00095 0.00104 0.00036 0.00139 1.85076 A3 1.89136 -0.00093 -0.00100 -0.00069 -0.00170 1.88966 A4 1.94229 0.00046 0.00060 -0.00016 0.00044 1.94273 A5 1.96190 -0.00053 -0.00050 -0.00033 -0.00084 1.96106 A6 1.87216 0.00005 -0.00004 0.00040 0.00037 1.87253 A7 1.97675 -0.00007 0.00005 -0.00021 -0.00017 1.97658 A8 1.91994 0.00008 0.00005 0.00003 0.00008 1.92002 A9 1.91081 0.00004 -0.00002 0.00091 0.00088 1.91170 A10 1.91711 -0.00088 -0.00104 0.00015 -0.00089 1.91622 A11 1.88881 0.00090 0.00100 -0.00053 0.00047 1.88928 A12 1.84554 -0.00004 -0.00002 -0.00036 -0.00037 1.84517 A13 1.93364 0.00003 -0.00000 0.00052 0.00052 1.93416 A14 1.94728 -0.00008 0.00003 -0.00058 -0.00055 1.94673 A15 1.94399 0.00003 -0.00002 0.00001 -0.00001 1.94398 A16 1.88115 0.00004 -0.00002 0.00040 0.00038 1.88152 A17 1.87587 -0.00002 0.00000 -0.00005 -0.00005 1.87583 A18 1.87886 -0.00000 0.00002 -0.00031 -0.00028 1.87857 D1 -0.31416 -0.00248 0.00000 0.00000 0.00000 -0.31416 D2 -2.46692 -0.00133 0.00129 -0.00007 0.00122 -2.46570 D3 1.79538 -0.00135 0.00130 -0.00018 0.00112 1.79650 D4 1.74384 -0.00096 0.00166 0.00063 0.00230 1.74613 D5 -0.40892 0.00019 0.00295 0.00056 0.00352 -0.40540 D6 -2.42980 0.00017 0.00295 0.00046 0.00341 -2.42639 D7 -2.43892 -0.00094 0.00169 0.00081 0.00250 -2.43643 D8 1.69150 0.00021 0.00298 0.00074 0.00372 1.69522 D9 -0.32938 0.00019 0.00299 0.00063 0.00361 -0.32576 D10 1.06044 0.00041 0.00046 -0.00245 -0.00199 1.05845 D11 -3.12679 0.00043 0.00045 -0.00197 -0.00152 -3.12831 D12 -1.02668 0.00039 0.00048 -0.00275 -0.00227 -1.02894 D13 -3.06843 -0.00021 -0.00023 -0.00245 -0.00268 -3.07111 D14 -0.97247 -0.00019 -0.00025 -0.00196 -0.00221 -0.97469 D15 1.12764 -0.00022 -0.00022 -0.00274 -0.00296 1.12468 D16 -1.06150 -0.00023 -0.00024 -0.00308 -0.00333 -1.06483 D17 1.03446 -0.00021 -0.00026 -0.00260 -0.00286 1.03160 D18 3.13457 -0.00024 -0.00023 -0.00338 -0.00361 3.13096 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003559 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-7.334436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007572 1.052460 1.259283 2 6 0 0.001372 0.002251 0.943544 3 6 0 1.414640 -0.607787 1.066511 4 6 0 2.522741 0.446997 1.162236 5 1 0 2.382749 1.080295 2.046697 6 1 0 3.513887 -0.015909 1.234894 7 1 0 2.526422 1.104316 0.283463 8 1 0 1.610128 -1.276064 0.218648 9 1 0 -0.346486 -0.004481 -0.096366 10 1 0 -0.740030 -0.541211 1.538139 11 1 0 1.464472 -1.241026 1.962051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096682 0.000000 3 C 2.194600 1.544213 0.000000 4 C 2.603553 2.569616 1.532847 0.000000 5 H 2.516829 2.837267 2.178904 1.096784 0.000000 6 H 3.680038 3.524625 2.187581 1.096327 1.772050 7 H 2.715886 2.833043 2.186440 1.097417 1.769242 8 H 3.020248 2.178913 1.097124 2.166139 3.080769 9 H 1.752076 1.096569 2.194955 3.165498 3.635682 10 H 1.775963 1.094793 2.206688 3.429801 3.555230 11 H 2.814405 2.173420 1.097937 2.146871 2.497784 6 7 8 9 10 6 H 0.000000 7 H 1.770653 0.000000 8 H 2.499010 2.551471 0.000000 9 H 4.083487 3.102789 2.354675 0.000000 10 H 4.296943 3.866741 2.793619 1.764812 0.000000 11 H 2.495951 3.073438 1.749827 3.007606 2.351441 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4291260 8.2747396 7.3350399 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0513263355 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.07D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000106 0.000345 -0.000274 Rot= 1.000000 -0.000041 0.000045 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140385674 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000656846 -0.000926978 0.003049287 2 6 0.000898207 0.001141232 -0.004755171 3 6 -0.000444258 -0.000211898 0.004065415 4 6 0.000211777 -0.000001394 -0.002329319 5 1 -0.000004278 -0.000004704 -0.000009421 6 1 0.000003329 0.000000890 -0.000007424 7 1 0.000002725 0.000000361 -0.000005505 8 1 -0.000006130 0.000001465 -0.000003148 9 1 -0.000001703 0.000000954 -0.000004022 10 1 -0.000000224 0.000004317 -0.000003639 11 1 -0.000002599 -0.000004245 0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755171 RMS 0.001320589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370216 RMS 0.000569126 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.30D-07 DEPred=-7.33D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.18D-02 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00290 0.01227 0.04040 0.04208 0.04882 Eigenvalues --- 0.05122 0.05258 0.07599 0.11115 0.12389 Eigenvalues --- 0.13031 0.13935 0.15120 0.15936 0.17054 Eigenvalues --- 0.22538 0.28826 0.30926 0.33300 0.33568 Eigenvalues --- 0.33643 0.33780 0.34019 0.34122 0.34603 Eigenvalues --- 0.348871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07489201D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01825 -0.01825 Iteration 1 RMS(Cart)= 0.00005826 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 -0.00000 0.00000 -0.00002 -0.00001 2.07242 R2 2.91814 0.00000 -0.00000 0.00002 0.00002 2.91816 R3 2.07221 0.00000 -0.00000 0.00002 0.00001 2.07223 R4 2.06886 -0.00000 -0.00000 -0.00001 -0.00001 2.06884 R5 2.89666 0.00000 -0.00000 0.00000 -0.00000 2.89666 R6 2.07326 0.00000 0.00000 0.00000 0.00001 2.07327 R7 2.07480 0.00000 -0.00000 0.00001 0.00001 2.07481 R8 2.07262 -0.00001 -0.00000 -0.00003 -0.00003 2.07259 R9 2.07176 0.00000 -0.00000 0.00000 0.00000 2.07176 R10 2.07382 0.00000 0.00000 0.00001 0.00002 2.07383 A1 1.94212 -0.00002 0.00001 -0.00010 -0.00009 1.94203 A2 1.85076 0.00089 0.00003 -0.00002 0.00000 1.85076 A3 1.88966 -0.00084 -0.00003 0.00004 0.00001 1.88967 A4 1.94273 0.00046 0.00001 0.00001 0.00002 1.94275 A5 1.96106 -0.00045 -0.00002 0.00006 0.00005 1.96110 A6 1.87253 0.00000 0.00001 -0.00000 0.00001 1.87254 A7 1.97658 0.00003 -0.00000 0.00011 0.00010 1.97668 A8 1.92002 0.00002 0.00000 -0.00009 -0.00009 1.91993 A9 1.91170 -0.00003 0.00002 -0.00005 -0.00003 1.91166 A10 1.91622 -0.00086 -0.00002 0.00000 -0.00001 1.91621 A11 1.88928 0.00086 0.00001 0.00003 0.00003 1.88931 A12 1.84517 -0.00000 -0.00001 0.00000 -0.00001 1.84517 A13 1.93416 -0.00000 0.00001 -0.00000 0.00000 1.93416 A14 1.94673 0.00000 -0.00001 0.00001 0.00000 1.94673 A15 1.94398 -0.00000 -0.00000 -0.00002 -0.00002 1.94395 A16 1.88152 0.00000 0.00001 0.00007 0.00007 1.88160 A17 1.87583 0.00000 -0.00000 0.00001 0.00000 1.87583 A18 1.87857 -0.00000 -0.00001 -0.00005 -0.00006 1.87852 D1 -0.31416 -0.00237 0.00000 0.00000 -0.00000 -0.31416 D2 -2.46570 -0.00128 0.00002 -0.00001 0.00001 -2.46569 D3 1.79650 -0.00127 0.00002 0.00006 0.00009 1.79659 D4 1.74613 -0.00097 0.00004 -0.00008 -0.00004 1.74610 D5 -0.40540 0.00012 0.00006 -0.00009 -0.00003 -0.40543 D6 -2.42639 0.00013 0.00006 -0.00002 0.00005 -2.42634 D7 -2.43643 -0.00095 0.00005 -0.00003 0.00002 -2.43641 D8 1.69522 0.00014 0.00007 -0.00004 0.00003 1.69525 D9 -0.32576 0.00015 0.00007 0.00004 0.00010 -0.32566 D10 1.05845 0.00040 -0.00004 -0.00004 -0.00008 1.05837 D11 -3.12831 0.00040 -0.00003 0.00004 0.00002 -3.12829 D12 -1.02894 0.00040 -0.00004 -0.00003 -0.00007 -1.02902 D13 -3.07111 -0.00021 -0.00005 -0.00008 -0.00013 -3.07124 D14 -0.97469 -0.00020 -0.00004 0.00001 -0.00003 -0.97472 D15 1.12468 -0.00021 -0.00005 -0.00007 -0.00012 1.12456 D16 -1.06483 -0.00019 -0.00006 -0.00007 -0.00013 -1.06495 D17 1.03160 -0.00019 -0.00005 0.00002 -0.00003 1.03157 D18 3.13096 -0.00019 -0.00007 -0.00005 -0.00012 3.13084 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.786337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5442 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.275 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.0407 -DE/DX = 0.0009 ! ! A3 A(1,2,10) 108.2693 -DE/DX = -0.0008 ! ! A4 A(3,2,9) 111.3101 -DE/DX = 0.0005 ! ! A5 A(3,2,10) 112.3603 -DE/DX = -0.0005 ! ! A6 A(9,2,10) 107.288 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2495 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0088 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5321 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.7915 -DE/DX = -0.0009 ! ! A11 A(4,3,11) 108.2478 -DE/DX = 0.0009 ! ! A12 A(8,3,11) 105.7206 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8192 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5394 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3818 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8034 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.477 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6344 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0001 -DE/DX = -0.0024 ! ! D2 D(1,2,3,8) -141.2741 -DE/DX = -0.0013 ! ! D3 D(1,2,3,11) 102.9319 -DE/DX = -0.0013 ! ! D4 D(9,2,3,4) 100.0461 -DE/DX = -0.001 ! ! D5 D(9,2,3,8) -23.2278 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -139.0219 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -139.5969 -DE/DX = -0.0009 ! ! D8 D(10,2,3,8) 97.1291 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -18.6649 -DE/DX = 0.0002 ! ! D10 D(2,3,4,5) 60.6449 -DE/DX = 0.0004 ! ! D11 D(2,3,4,6) -179.2389 -DE/DX = 0.0004 ! ! D12 D(2,3,4,7) -58.9542 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) -175.9615 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -55.8454 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.4393 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.01 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 59.1061 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.3908 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00595762 RMS(Int)= 0.00731202 Iteration 2 RMS(Cart)= 0.00005616 RMS(Int)= 0.00731185 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731185 Iteration 1 RMS(Cart)= 0.00370986 RMS(Int)= 0.00455444 Iteration 2 RMS(Cart)= 0.00231058 RMS(Int)= 0.00506100 Iteration 3 RMS(Cart)= 0.00143906 RMS(Int)= 0.00579426 Iteration 4 RMS(Cart)= 0.00089627 RMS(Int)= 0.00635943 Iteration 5 RMS(Cart)= 0.00055820 RMS(Int)= 0.00674255 Iteration 6 RMS(Cart)= 0.00034766 RMS(Int)= 0.00699113 Iteration 7 RMS(Cart)= 0.00021652 RMS(Int)= 0.00714939 Iteration 8 RMS(Cart)= 0.00013485 RMS(Int)= 0.00724920 Iteration 9 RMS(Cart)= 0.00008399 RMS(Int)= 0.00731182 Iteration 10 RMS(Cart)= 0.00005231 RMS(Int)= 0.00735099 Iteration 11 RMS(Cart)= 0.00003258 RMS(Int)= 0.00737545 Iteration 12 RMS(Cart)= 0.00002029 RMS(Int)= 0.00739071 Iteration 13 RMS(Cart)= 0.00001264 RMS(Int)= 0.00740023 Iteration 14 RMS(Cart)= 0.00000787 RMS(Int)= 0.00740616 Iteration 15 RMS(Cart)= 0.00000490 RMS(Int)= 0.00740985 Iteration 16 RMS(Cart)= 0.00000305 RMS(Int)= 0.00741216 Iteration 17 RMS(Cart)= 0.00000190 RMS(Int)= 0.00741359 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00741448 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00741504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001904 1.061393 1.225683 2 6 0 0.000483 -0.000222 0.950299 3 6 0 1.415825 -0.608800 1.055634 4 6 0 2.521407 0.447091 1.167082 5 1 0 2.377348 1.069764 2.058398 6 1 0 3.513302 -0.014580 1.237352 7 1 0 2.526409 1.114596 0.296008 8 1 0 1.597442 -1.282838 0.209232 9 1 0 -0.350648 -0.017256 -0.088405 10 1 0 -0.741591 -0.533639 1.553094 11 1 0 1.480440 -1.235669 1.954725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096752 0.000000 3 C 2.194911 1.544232 0.000000 4 C 2.593973 2.569463 1.532853 0.000000 5 H 2.517184 2.832356 2.178907 1.096776 0.000000 6 H 3.672570 3.524557 2.187585 1.096328 1.772092 7 H 2.690772 2.837467 2.186441 1.097433 1.769251 8 H 3.012363 2.178201 1.097137 2.182623 3.092313 9 H 1.736262 1.096581 2.186132 3.168685 3.637628 10 H 1.790003 1.094792 2.215301 3.428993 3.543164 11 H 2.827378 2.173815 1.097955 2.129713 2.475927 6 7 8 9 10 6 H 0.000000 7 H 1.770629 0.000000 8 H 2.517147 2.572586 0.000000 9 H 4.085064 3.115497 2.342080 0.000000 10 H 4.298049 3.869984 2.799704 1.764655 0.000000 11 H 2.477541 3.060906 1.750046 3.001965 2.364651 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4298595 8.2791510 7.3349561 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0580275537 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002146 0.003390 0.002595 Rot= 0.999999 -0.001591 -0.000433 -0.000350 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139804443 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001152508 -0.001516243 0.005589062 2 6 0.001615379 0.002504442 -0.009096046 3 6 -0.000896825 -0.000629035 0.008602042 4 6 0.000503787 0.000126524 -0.004914188 5 1 -0.000283097 -0.000311901 -0.000058705 6 1 -0.000000926 -0.000000050 -0.000046455 7 1 0.000303693 0.000287966 0.000006663 8 1 0.001399462 0.001169193 -0.000143014 9 1 -0.000914582 -0.001276663 -0.000302249 10 1 0.000678530 0.000993218 0.000752816 11 1 -0.001252915 -0.001347453 -0.000389925 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096046 RMS 0.002685041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004606542 RMS 0.001215542 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01226 0.04027 0.04221 0.04881 Eigenvalues --- 0.05130 0.05262 0.07599 0.11115 0.12395 Eigenvalues --- 0.13030 0.13938 0.15100 0.15938 0.17063 Eigenvalues --- 0.22547 0.28830 0.30907 0.33302 0.33569 Eigenvalues --- 0.33645 0.33779 0.34018 0.34122 0.34602 Eigenvalues --- 0.348831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.14291147D-04 EMin= 2.90451424D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01956744 RMS(Int)= 0.00038405 Iteration 2 RMS(Cart)= 0.00038862 RMS(Int)= 0.00008988 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008988 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 -0.00007 0.00000 -0.00037 -0.00037 2.07220 R2 2.91818 0.00028 0.00000 0.00271 0.00271 2.92088 R3 2.07224 0.00060 0.00000 -0.00030 -0.00030 2.07193 R4 2.06886 -0.00053 0.00000 -0.00020 -0.00020 2.06866 R5 2.89667 0.00008 0.00000 0.00007 0.00007 2.89675 R6 2.07329 -0.00038 0.00000 -0.00010 -0.00010 2.07318 R7 2.07483 0.00038 0.00000 -0.00016 -0.00016 2.07467 R8 2.07261 -0.00019 0.00000 -0.00034 -0.00034 2.07227 R9 2.07176 -0.00000 0.00000 0.00007 0.00007 2.07183 R10 2.07385 0.00017 0.00000 0.00012 0.00012 2.07397 A1 1.94245 0.00012 0.00000 -0.00041 -0.00065 1.94180 A2 1.82688 0.00194 0.00000 0.02504 0.02483 1.85170 A3 1.91160 -0.00181 0.00000 -0.02436 -0.02460 1.88700 A4 1.93047 0.00126 0.00000 0.01449 0.01441 1.94488 A5 1.97325 -0.00123 0.00000 -0.01160 -0.01170 1.96155 A6 1.87227 -0.00006 0.00000 -0.00053 -0.00047 1.87180 A7 1.97637 0.00009 0.00000 0.00223 0.00209 1.97846 A8 1.91901 0.00101 0.00000 0.00061 0.00048 1.91949 A9 1.91219 -0.00091 0.00000 0.00010 -0.00008 1.91211 A10 1.93895 -0.00266 0.00000 -0.02474 -0.02470 1.91425 A11 1.86639 0.00259 0.00000 0.02354 0.02355 1.88994 A12 1.84547 -0.00009 0.00000 -0.00105 -0.00088 1.84459 A13 1.93417 -0.00066 0.00000 0.00048 0.00048 1.93464 A14 1.94673 -0.00001 0.00000 0.00001 0.00001 1.94674 A15 1.94396 0.00067 0.00000 -0.00081 -0.00081 1.94314 A16 1.88160 0.00023 0.00000 0.00081 0.00081 1.88241 A17 1.87583 0.00001 0.00000 0.00006 0.00006 1.87589 A18 1.87852 -0.00024 0.00000 -0.00052 -0.00052 1.87800 D1 -0.25133 -0.00461 0.00000 0.00000 0.00000 -0.25133 D2 -2.43173 -0.00196 0.00000 0.03047 0.03049 -2.40124 D3 1.83041 -0.00190 0.00000 0.03133 0.03133 1.86173 D4 1.77172 -0.00137 0.00000 0.03956 0.03962 1.81135 D5 -0.40867 0.00128 0.00000 0.07002 0.07011 -0.33856 D6 -2.42972 0.00134 0.00000 0.07089 0.07095 -2.35878 D7 -2.41146 -0.00139 0.00000 0.04126 0.04118 -2.37028 D8 1.69133 0.00126 0.00000 0.07173 0.07166 1.76299 D9 -0.32972 0.00132 0.00000 0.07259 0.07250 -0.25722 D10 1.04789 0.00052 0.00000 0.00722 0.00723 1.05512 D11 -3.13878 0.00036 0.00000 0.00857 0.00858 -3.13020 D12 -1.03950 0.00051 0.00000 0.00737 0.00738 -1.03213 D13 -3.06572 -0.00015 0.00000 -0.00965 -0.00956 -3.07528 D14 -0.96920 -0.00031 0.00000 -0.00830 -0.00821 -0.97741 D15 1.13007 -0.00016 0.00000 -0.00950 -0.00941 1.12066 D16 -1.05999 -0.00016 0.00000 -0.01029 -0.01039 -1.07038 D17 1.03653 -0.00032 0.00000 -0.00894 -0.00904 1.02749 D18 3.13580 -0.00018 0.00000 -0.01015 -0.01025 3.12555 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.059909 0.001800 NO RMS Displacement 0.019548 0.001200 NO Predicted change in Energy=-2.131262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000910 1.064900 1.211467 2 6 0 0.000203 0.002273 0.940794 3 6 0 1.415964 -0.606796 1.057995 4 6 0 2.523373 0.446973 1.171885 5 1 0 2.379708 1.069292 2.063291 6 1 0 3.514468 -0.016572 1.241720 7 1 0 2.530011 1.114924 0.301081 8 1 0 1.614976 -1.260582 0.199772 9 1 0 -0.374049 -0.048959 -0.088501 10 1 0 -0.728286 -0.510554 1.576918 11 1 0 1.465043 -1.255060 1.942678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096559 0.000000 3 C 2.195563 1.545665 0.000000 4 C 2.597349 2.572460 1.532892 0.000000 5 H 2.526718 2.839115 2.179150 1.096597 0.000000 6 H 3.676355 3.527176 2.187656 1.096366 1.772500 7 H 2.688430 2.836751 2.185941 1.097497 1.769196 8 H 3.006094 2.179772 1.097082 2.164702 3.079908 9 H 1.752482 1.096421 2.197677 3.198371 3.669315 10 H 1.774074 1.094687 2.208246 3.413824 3.520242 11 H 2.839115 2.174952 1.097870 2.147348 2.500754 6 7 8 9 10 6 H 0.000000 7 H 1.770378 0.000000 8 H 2.498257 2.547662 0.000000 9 H 4.109879 3.152771 2.346775 0.000000 10 H 4.284546 3.858295 2.819565 1.764136 0.000000 11 H 2.495062 3.073405 1.749351 2.993765 2.344944 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4564162 8.2576966 7.3237165 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0213403293 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005335 0.001874 -0.006613 Rot= 0.999999 0.000234 0.001160 0.000246 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.140017172 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000576514 -0.000646184 0.002776168 2 6 0.000912982 0.001103935 -0.004401214 3 6 -0.000531635 -0.000471072 0.003644848 4 6 0.000091169 0.000065377 -0.002356922 5 1 0.000048564 0.000055343 0.000109477 6 1 -0.000035809 -0.000003392 0.000091753 7 1 -0.000031723 -0.000007377 0.000064667 8 1 0.000059376 0.000021993 0.000007135 9 1 0.000029669 -0.000075641 0.000029772 10 1 0.000029164 -0.000035139 0.000089148 11 1 0.000004756 -0.000007844 -0.000054832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401214 RMS 0.001222195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112019 RMS 0.000511058 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.13D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.3673D+00 5.1076D-01 Trust test= 9.98D-01 RLast= 1.70D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01224 0.04032 0.04205 0.04884 Eigenvalues --- 0.05117 0.05254 0.07603 0.11113 0.12389 Eigenvalues --- 0.13030 0.13940 0.15113 0.16034 0.16981 Eigenvalues --- 0.22533 0.28830 0.30956 0.33297 0.33575 Eigenvalues --- 0.33642 0.33812 0.34018 0.34127 0.34603 Eigenvalues --- 0.348991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.11221346D-06 EMin= 2.90614554D-03 Quartic linear search produced a step of 0.03000. Iteration 1 RMS(Cart)= 0.00094305 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07220 0.00006 -0.00001 0.00016 0.00015 2.07235 R2 2.92088 -0.00011 0.00008 -0.00032 -0.00024 2.92064 R3 2.07193 -0.00003 -0.00001 -0.00020 -0.00021 2.07173 R4 2.06866 0.00005 -0.00001 0.00023 0.00023 2.06889 R5 2.89675 -0.00003 0.00000 0.00004 0.00004 2.89679 R6 2.07318 -0.00001 -0.00000 -0.00004 -0.00004 2.07314 R7 2.07467 -0.00004 -0.00000 -0.00016 -0.00017 2.07451 R8 2.07227 0.00011 -0.00001 0.00036 0.00035 2.07262 R9 2.07183 -0.00002 0.00000 -0.00003 -0.00002 2.07181 R10 2.07397 -0.00006 0.00000 -0.00020 -0.00020 2.07377 A1 1.94180 0.00009 -0.00002 0.00079 0.00076 1.94256 A2 1.85170 0.00081 0.00074 0.00044 0.00118 1.85288 A3 1.88700 -0.00076 -0.00074 -0.00021 -0.00096 1.88605 A4 1.94488 0.00035 0.00043 -0.00047 -0.00004 1.94485 A5 1.96155 -0.00052 -0.00035 -0.00067 -0.00102 1.96053 A6 1.87180 0.00007 -0.00001 0.00016 0.00015 1.87195 A7 1.97846 -0.00024 0.00006 -0.00127 -0.00121 1.97725 A8 1.91949 0.00014 0.00001 0.00042 0.00043 1.91992 A9 1.91211 0.00006 -0.00000 0.00075 0.00074 1.91285 A10 1.91425 -0.00071 -0.00074 0.00019 -0.00055 1.91370 A11 1.88994 0.00084 0.00071 -0.00008 0.00063 1.89057 A12 1.84459 -0.00005 -0.00003 0.00007 0.00005 1.84464 A13 1.93464 0.00005 0.00001 0.00014 0.00016 1.93480 A14 1.94674 -0.00003 0.00000 0.00004 0.00004 1.94678 A15 1.94314 0.00001 -0.00002 0.00008 0.00005 1.94319 A16 1.88241 -0.00006 0.00002 -0.00091 -0.00088 1.88152 A17 1.87589 -0.00002 0.00000 -0.00005 -0.00005 1.87584 A18 1.87800 0.00005 -0.00002 0.00067 0.00066 1.87866 D1 -0.25133 -0.00211 0.00000 0.00000 0.00000 -0.25133 D2 -2.40124 -0.00111 0.00091 0.00034 0.00126 -2.39998 D3 1.86173 -0.00116 0.00094 -0.00042 0.00052 1.86226 D4 1.81135 -0.00081 0.00119 0.00077 0.00196 1.81330 D5 -0.33856 0.00019 0.00210 0.00111 0.00321 -0.33535 D6 -2.35878 0.00014 0.00213 0.00035 0.00248 -2.35630 D7 -2.37028 -0.00083 0.00124 0.00018 0.00141 -2.36887 D8 1.76299 0.00017 0.00215 0.00052 0.00267 1.76567 D9 -0.25722 0.00012 0.00217 -0.00024 0.00194 -0.25528 D10 1.05512 0.00037 0.00022 0.00073 0.00095 1.05607 D11 -3.13020 0.00031 0.00026 -0.00029 -0.00003 -3.13023 D12 -1.03213 0.00036 0.00022 0.00065 0.00087 -1.03126 D13 -3.07528 -0.00016 -0.00029 0.00052 0.00024 -3.07504 D14 -0.97741 -0.00022 -0.00025 -0.00050 -0.00074 -0.97815 D15 1.12066 -0.00017 -0.00028 0.00044 0.00016 1.12082 D16 -1.07038 -0.00014 -0.00031 0.00067 0.00035 -1.07003 D17 1.02749 -0.00020 -0.00027 -0.00035 -0.00063 1.02686 D18 3.12555 -0.00015 -0.00031 0.00058 0.00027 3.12583 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002547 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-7.335808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001448 1.065565 1.210798 2 6 0 0.000747 0.002787 0.940399 3 6 0 1.415871 -0.607368 1.057952 4 6 0 2.522857 0.446882 1.171825 5 1 0 2.379413 1.068935 2.063680 6 1 0 3.514125 -0.016208 1.242020 7 1 0 2.528897 1.115135 0.301382 8 1 0 1.615435 -1.260509 0.199394 9 1 0 -0.374074 -0.050082 -0.088491 10 1 0 -0.727264 -0.509206 1.577948 11 1 0 1.464868 -1.256090 1.942194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096638 0.000000 3 C 2.196055 1.545536 0.000000 4 C 2.596496 2.571345 1.532915 0.000000 5 H 2.526289 2.838395 2.179425 1.096782 0.000000 6 H 3.675609 3.526352 2.187697 1.096354 1.772069 7 H 2.686539 2.834996 2.185918 1.097392 1.769230 8 H 3.006412 2.179959 1.097060 2.164306 3.079859 9 H 1.753236 1.096312 2.197453 3.198058 3.669568 10 H 1.773619 1.094809 2.207501 3.412086 3.518225 11 H 2.840179 2.175319 1.097782 2.147772 2.501378 6 7 8 9 10 6 H 0.000000 7 H 1.770709 0.000000 8 H 2.498074 2.547253 0.000000 9 H 4.109683 3.152296 2.346520 0.000000 10 H 4.283139 3.856253 2.820125 1.764243 0.000000 11 H 2.495397 3.073618 1.749298 2.993300 2.344345 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4324503 8.2636631 7.3271013 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0274538733 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.05D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000125 0.000096 -0.000362 Rot= 1.000000 0.000009 0.000036 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.140017910 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000497796 -0.000688461 0.002649643 2 6 0.000717626 0.000875857 -0.004116078 3 6 -0.000386817 -0.000209262 0.003502497 4 6 0.000186222 0.000025570 -0.002050577 5 1 0.000002950 0.000006841 0.000011286 6 1 -0.000003195 0.000000125 0.000011557 7 1 -0.000006692 -0.000003609 0.000011335 8 1 0.000004855 -0.000000693 -0.000006938 9 1 -0.000009691 -0.000003026 -0.000004638 10 1 -0.000002211 -0.000010060 -0.000004313 11 1 -0.000005252 0.000006720 -0.000003773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116078 RMS 0.001137097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029940 RMS 0.000487375 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.37D-07 DEPred=-7.34D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.81D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.01227 0.04029 0.04190 0.04879 Eigenvalues --- 0.05118 0.05132 0.07606 0.11055 0.12376 Eigenvalues --- 0.13038 0.13966 0.15110 0.16097 0.17466 Eigenvalues --- 0.22600 0.28768 0.30836 0.33353 0.33531 Eigenvalues --- 0.33657 0.33740 0.34030 0.34119 0.34616 Eigenvalues --- 0.347561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83767927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00648 -0.00648 Iteration 1 RMS(Cart)= 0.00006438 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07235 -0.00001 0.00000 -0.00004 -0.00004 2.07231 R2 2.92064 -0.00001 -0.00000 -0.00002 -0.00002 2.92062 R3 2.07173 0.00001 -0.00000 0.00002 0.00002 2.07175 R4 2.06889 0.00000 0.00000 0.00001 0.00001 2.06890 R5 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R6 2.07314 0.00001 -0.00000 0.00002 0.00002 2.07316 R7 2.07451 -0.00001 -0.00000 -0.00002 -0.00002 2.07448 R8 2.07262 0.00001 0.00000 0.00004 0.00004 2.07266 R9 2.07181 -0.00000 -0.00000 -0.00000 -0.00000 2.07180 R10 2.07377 -0.00001 -0.00000 -0.00003 -0.00004 2.07373 A1 1.94256 -0.00003 0.00000 -0.00010 -0.00010 1.94246 A2 1.85288 0.00076 0.00001 0.00003 0.00004 1.85292 A3 1.88605 -0.00071 -0.00001 0.00010 0.00010 1.88614 A4 1.94485 0.00041 -0.00000 0.00006 0.00006 1.94491 A5 1.96053 -0.00040 -0.00001 -0.00002 -0.00003 1.96050 A6 1.87195 -0.00000 0.00000 -0.00006 -0.00006 1.87189 A7 1.97725 0.00001 -0.00001 0.00002 0.00001 1.97726 A8 1.91992 0.00003 0.00000 0.00002 0.00003 1.91994 A9 1.91285 -0.00003 0.00000 -0.00006 -0.00005 1.91280 A10 1.91370 -0.00074 -0.00000 -0.00004 -0.00004 1.91366 A11 1.89057 0.00074 0.00000 0.00002 0.00002 1.89059 A12 1.84464 -0.00000 0.00000 0.00004 0.00004 1.84467 A13 1.93480 0.00000 0.00000 0.00000 0.00000 1.93480 A14 1.94678 -0.00000 0.00000 -0.00000 -0.00000 1.94678 A15 1.94319 -0.00000 0.00000 0.00000 0.00000 1.94320 A16 1.88152 -0.00001 -0.00001 -0.00008 -0.00009 1.88144 A17 1.87584 -0.00000 -0.00000 -0.00002 -0.00002 1.87583 A18 1.87866 0.00001 0.00000 0.00009 0.00010 1.87876 D1 -0.25133 -0.00203 0.00000 0.00000 -0.00000 -0.25133 D2 -2.39998 -0.00109 0.00001 0.00002 0.00003 -2.39995 D3 1.86226 -0.00109 0.00000 -0.00001 -0.00000 1.86225 D4 1.81330 -0.00082 0.00001 0.00001 0.00002 1.81333 D5 -0.33535 0.00011 0.00002 0.00003 0.00005 -0.33530 D6 -2.35630 0.00011 0.00002 0.00000 0.00002 -2.35628 D7 -2.36887 -0.00081 0.00001 -0.00004 -0.00003 -2.36890 D8 1.76567 0.00012 0.00002 -0.00002 -0.00000 1.76566 D9 -0.25528 0.00012 0.00001 -0.00005 -0.00004 -0.25532 D10 1.05607 0.00034 0.00001 -0.00007 -0.00006 1.05601 D11 -3.13023 0.00033 -0.00000 -0.00017 -0.00017 -3.13040 D12 -1.03126 0.00034 0.00001 -0.00005 -0.00004 -1.03130 D13 -3.07504 -0.00017 0.00000 -0.00005 -0.00005 -3.07509 D14 -0.97815 -0.00018 -0.00000 -0.00016 -0.00016 -0.97831 D15 1.12082 -0.00017 0.00000 -0.00004 -0.00003 1.12078 D16 -1.07003 -0.00016 0.00000 -0.00002 -0.00002 -1.07005 D17 1.02686 -0.00017 -0.00000 -0.00012 -0.00013 1.02673 D18 3.12583 -0.00016 0.00000 -0.00000 -0.00000 3.12583 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-8.492610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5455 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3003 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.1624 -DE/DX = 0.0008 ! ! A3 A(1,2,10) 108.0624 -DE/DX = -0.0007 ! ! A4 A(3,2,9) 111.4315 -DE/DX = 0.0004 ! ! A5 A(3,2,10) 112.33 -DE/DX = -0.0004 ! ! A6 A(9,2,10) 107.255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.2878 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.0031 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.5984 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.6469 -DE/DX = -0.0007 ! ! A11 A(4,3,11) 108.3214 -DE/DX = 0.0007 ! ! A12 A(8,3,11) 105.6899 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8559 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5422 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.3368 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8033 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4779 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6392 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -14.4 -DE/DX = -0.002 ! ! D2 D(1,2,3,8) -137.5087 -DE/DX = -0.0011 ! ! D3 D(1,2,3,11) 106.6994 -DE/DX = -0.0011 ! ! D4 D(9,2,3,4) 103.8947 -DE/DX = -0.0008 ! ! D5 D(9,2,3,8) -19.214 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -135.0059 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -135.7262 -DE/DX = -0.0008 ! ! D8 D(10,2,3,8) 101.1652 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -14.6268 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.5084 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.3488 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.0867 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.1867 -DE/DX = -0.0002 ! ! D14 D(8,3,4,6) -56.0439 -DE/DX = -0.0002 ! ! D15 D(8,3,4,7) 64.2182 -DE/DX = -0.0002 ! ! D16 D(11,3,4,5) -61.3081 -DE/DX = -0.0002 ! ! D17 D(11,3,4,6) 58.8347 -DE/DX = -0.0002 ! ! D18 D(11,3,4,7) 179.0968 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594719 RMS(Int)= 0.00731125 Iteration 2 RMS(Cart)= 0.00005629 RMS(Int)= 0.00731108 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731108 Iteration 1 RMS(Cart)= 0.00370302 RMS(Int)= 0.00455332 Iteration 2 RMS(Cart)= 0.00230603 RMS(Int)= 0.00505984 Iteration 3 RMS(Cart)= 0.00143604 RMS(Int)= 0.00579286 Iteration 4 RMS(Cart)= 0.00089426 RMS(Int)= 0.00635773 Iteration 5 RMS(Cart)= 0.00055688 RMS(Int)= 0.00674059 Iteration 6 RMS(Cart)= 0.00034678 RMS(Int)= 0.00698896 Iteration 7 RMS(Cart)= 0.00021595 RMS(Int)= 0.00714706 Iteration 8 RMS(Cart)= 0.00013448 RMS(Int)= 0.00724675 Iteration 9 RMS(Cart)= 0.00008374 RMS(Int)= 0.00730929 Iteration 10 RMS(Cart)= 0.00005215 RMS(Int)= 0.00734841 Iteration 11 RMS(Cart)= 0.00003247 RMS(Int)= 0.00737283 Iteration 12 RMS(Cart)= 0.00002022 RMS(Int)= 0.00738807 Iteration 13 RMS(Cart)= 0.00001259 RMS(Int)= 0.00739757 Iteration 14 RMS(Cart)= 0.00000784 RMS(Int)= 0.00740348 Iteration 15 RMS(Cart)= 0.00000488 RMS(Int)= 0.00740717 Iteration 16 RMS(Cart)= 0.00000304 RMS(Int)= 0.00740947 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.00741090 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00741179 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00741234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009724 1.073158 1.176662 2 6 0 -0.000039 0.000765 0.947287 3 6 0 1.417027 -0.608038 1.047065 4 6 0 2.521673 0.446867 1.176619 5 1 0 2.374360 1.058200 2.075265 6 1 0 3.513585 -0.015179 1.244525 7 1 0 2.529074 1.125266 0.314087 8 1 0 1.602597 -1.267011 0.189800 9 1 0 -0.378186 -0.062535 -0.079812 10 1 0 -0.728180 -0.501228 1.592612 11 1 0 1.480686 -1.250425 1.934989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096693 0.000000 3 C 2.196297 1.545533 0.000000 4 C 2.588847 2.571115 1.532923 0.000000 5 H 2.529666 2.833421 2.179457 1.096811 0.000000 6 H 3.669621 3.526210 2.187699 1.096351 1.772034 7 H 2.663433 2.839341 2.185921 1.097380 1.769232 8 H 2.997921 2.179331 1.097080 2.180801 3.091473 9 H 1.737527 1.096328 2.188656 3.201139 3.671092 10 H 1.787795 1.094820 2.216065 3.410789 3.505784 11 H 2.852688 2.175679 1.097781 2.130629 2.479533 6 7 8 9 10 6 H 0.000000 7 H 1.770760 0.000000 8 H 2.516228 2.568423 0.000000 9 H 4.111203 3.165152 2.333871 0.000000 10 H 4.283687 3.858732 2.826097 1.764072 0.000000 11 H 2.476944 3.061103 1.749521 2.987627 2.357458 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4317936 8.2676607 7.3273514 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0336084756 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002116 0.003831 0.002691 Rot= 0.999999 -0.001594 -0.000447 -0.000313 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139494710 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000936488 -0.001169533 0.005208948 2 6 0.001344740 0.002004209 -0.008523387 3 6 -0.000818390 -0.000592349 0.008016937 4 6 0.000481995 0.000181292 -0.004561095 5 1 -0.000283201 -0.000305169 -0.000062477 6 1 -0.000000234 0.000000983 -0.000042022 7 1 0.000299887 0.000286979 0.000013874 8 1 0.001397925 0.001187408 -0.000127737 9 1 -0.000924584 -0.001291174 -0.000212623 10 1 0.000706782 0.001033559 0.000703523 11 1 -0.001268431 -0.001336205 -0.000413939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008523387 RMS 0.002499330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004252451 RMS 0.001139296 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.01225 0.04019 0.04200 0.04878 Eigenvalues --- 0.05126 0.05133 0.07607 0.11055 0.12384 Eigenvalues --- 0.13037 0.13969 0.15088 0.16097 0.17481 Eigenvalues --- 0.22597 0.28774 0.30817 0.33355 0.33532 Eigenvalues --- 0.33659 0.33739 0.34029 0.34119 0.34616 Eigenvalues --- 0.347541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23437964D-04 EMin= 2.90708590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01983486 RMS(Int)= 0.00039907 Iteration 2 RMS(Cart)= 0.00040062 RMS(Int)= 0.00009360 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009360 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07245 -0.00006 0.00000 -0.00059 -0.00059 2.07186 R2 2.92063 0.00024 0.00000 0.00202 0.00202 2.92266 R3 2.07176 0.00059 0.00000 -0.00029 -0.00029 2.07147 R4 2.06891 -0.00053 0.00000 0.00012 0.00012 2.06903 R5 2.89680 0.00008 0.00000 0.00013 0.00013 2.89694 R6 2.07318 -0.00038 0.00000 -0.00001 -0.00001 2.07317 R7 2.07450 0.00037 0.00000 -0.00052 -0.00052 2.07399 R8 2.07267 -0.00018 0.00000 0.00039 0.00039 2.07306 R9 2.07180 -0.00000 0.00000 0.00001 0.00001 2.07181 R10 2.07375 0.00017 0.00000 -0.00042 -0.00042 2.07333 A1 1.94284 0.00010 0.00000 -0.00045 -0.00071 1.94213 A2 1.82913 0.00180 0.00000 0.02587 0.02564 1.85478 A3 1.90816 -0.00168 0.00000 -0.02399 -0.02425 1.88390 A4 1.93263 0.00119 0.00000 0.01487 0.01479 1.94742 A5 1.97265 -0.00116 0.00000 -0.01272 -0.01282 1.95983 A6 1.87166 -0.00006 0.00000 -0.00099 -0.00092 1.87074 A7 1.97697 0.00008 0.00000 0.00101 0.00087 1.97784 A8 1.91904 0.00100 0.00000 0.00163 0.00148 1.92052 A9 1.91335 -0.00092 0.00000 -0.00010 -0.00026 1.91309 A10 1.93639 -0.00253 0.00000 -0.02519 -0.02515 1.91124 A11 1.86769 0.00246 0.00000 0.02382 0.02384 1.89153 A12 1.84495 -0.00008 0.00000 -0.00045 -0.00028 1.84467 A13 1.93481 -0.00066 0.00000 0.00055 0.00055 1.93536 A14 1.94677 -0.00001 0.00000 0.00009 0.00009 1.94686 A15 1.94320 0.00066 0.00000 -0.00067 -0.00067 1.94253 A16 1.88144 0.00023 0.00000 -0.00095 -0.00095 1.88049 A17 1.87583 0.00001 0.00000 -0.00014 -0.00014 1.87569 A18 1.87876 -0.00023 0.00000 0.00111 0.00111 1.87986 D1 -0.18850 -0.00425 0.00000 0.00000 0.00000 -0.18850 D2 -2.36599 -0.00177 0.00000 0.03115 0.03118 -2.33482 D3 1.89608 -0.00171 0.00000 0.03082 0.03082 1.92689 D4 1.83892 -0.00122 0.00000 0.04094 0.04101 1.87992 D5 -0.33858 0.00127 0.00000 0.07209 0.07218 -0.26640 D6 -2.35969 0.00132 0.00000 0.07176 0.07182 -2.28787 D7 -2.34393 -0.00124 0.00000 0.04154 0.04145 -2.30248 D8 1.76176 0.00125 0.00000 0.07269 0.07262 1.83439 D9 -0.25935 0.00130 0.00000 0.07236 0.07226 -0.18709 D10 1.04552 0.00045 0.00000 0.00749 0.00749 1.05301 D11 -3.14089 0.00029 0.00000 0.00672 0.00672 -3.13417 D12 -1.04180 0.00044 0.00000 0.00773 0.00773 -1.03406 D13 -3.06959 -0.00013 0.00000 -0.00925 -0.00916 -3.07874 D14 -0.97281 -0.00029 0.00000 -0.01002 -0.00992 -0.98273 D15 1.12628 -0.00013 0.00000 -0.00900 -0.00891 1.11737 D16 -1.06505 -0.00013 0.00000 -0.00932 -0.00942 -1.07447 D17 1.03172 -0.00029 0.00000 -0.01009 -0.01018 1.02154 D18 3.13082 -0.00014 0.00000 -0.00907 -0.00917 3.12165 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.059870 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-2.178669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010359 1.076271 1.162187 2 6 0 0.000236 0.003213 0.937466 3 6 0 1.417035 -0.606895 1.048968 4 6 0 2.522830 0.446618 1.180865 5 1 0 2.375691 1.057635 2.080007 6 1 0 3.514094 -0.016611 1.250206 7 1 0 2.531283 1.125546 0.319041 8 1 0 1.620896 -1.245149 0.180262 9 1 0 -0.401923 -0.094217 -0.077608 10 1 0 -0.713085 -0.476621 1.615475 11 1 0 1.464907 -1.269951 1.922230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096384 0.000000 3 C 2.196498 1.546604 0.000000 4 C 2.590236 2.572806 1.532994 0.000000 5 H 2.537230 2.839012 2.180074 1.097017 0.000000 6 H 3.671281 3.527804 2.187828 1.096355 1.771592 7 H 2.658643 2.836949 2.185336 1.097158 1.769130 8 H 2.991154 2.181354 1.097077 2.162583 3.079214 9 H 1.754170 1.096175 2.200141 3.229619 3.700973 10 H 1.772093 1.094881 2.208011 3.392993 3.479981 11 H 2.863238 2.176228 1.097507 2.148355 2.504411 6 7 8 9 10 6 H 0.000000 7 H 1.771301 0.000000 8 H 2.497656 2.543277 0.000000 9 H 4.135735 3.201382 2.341568 0.000000 10 H 4.267795 3.843644 2.845688 1.763401 0.000000 11 H 2.494322 3.073398 1.749115 2.977710 2.338188 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4397594 8.2543394 7.3205505 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0089123477 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005146 0.001502 -0.007040 Rot= 0.999999 0.000229 0.001149 0.000243 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139713472 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000458161 -0.000369361 0.002301517 2 6 0.000548471 0.000523313 -0.003653724 3 6 -0.000313398 -0.000185098 0.002925421 4 6 0.000089296 0.000079444 -0.001412928 5 1 -0.000022946 -0.000036431 -0.000085047 6 1 0.000006656 -0.000003333 -0.000084217 7 1 0.000050599 0.000031464 -0.000085174 8 1 -0.000029765 0.000035258 0.000010974 9 1 0.000057193 -0.000052827 0.000013113 10 1 0.000042447 0.000097133 0.000071305 11 1 0.000029608 -0.000119562 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003653724 RMS 0.000958786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703565 RMS 0.000411572 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.18D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.3673D+00 5.1725D-01 Trust test= 1.00D+00 RLast= 1.72D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01206 0.04035 0.04190 0.04879 Eigenvalues --- 0.05115 0.05134 0.07606 0.11169 0.12372 Eigenvalues --- 0.13038 0.13966 0.15116 0.16127 0.17420 Eigenvalues --- 0.22599 0.28766 0.30841 0.33348 0.33526 Eigenvalues --- 0.33658 0.33721 0.34038 0.34116 0.34618 Eigenvalues --- 0.347521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.35935485D-07 EMin= 2.90726016D-03 Quartic linear search produced a step of 0.03637. Iteration 1 RMS(Cart)= 0.00094508 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07186 0.00011 -0.00002 0.00030 0.00028 2.07215 R2 2.92266 -0.00000 0.00007 -0.00004 0.00003 2.92269 R3 2.07147 -0.00003 -0.00001 -0.00015 -0.00017 2.07131 R4 2.06903 -0.00003 0.00000 0.00001 0.00001 2.06904 R5 2.89694 -0.00001 0.00000 -0.00007 -0.00007 2.89687 R6 2.07317 -0.00003 -0.00000 -0.00003 -0.00003 2.07314 R7 2.07399 0.00007 -0.00002 0.00017 0.00016 2.07414 R8 2.07306 -0.00009 0.00001 -0.00026 -0.00025 2.07281 R9 2.07181 0.00000 0.00000 -0.00000 0.00000 2.07181 R10 2.07333 0.00009 -0.00002 0.00027 0.00025 2.07358 A1 1.94213 0.00011 -0.00003 0.00062 0.00058 1.94271 A2 1.85478 0.00065 0.00093 0.00014 0.00106 1.85584 A3 1.88390 -0.00070 -0.00088 -0.00080 -0.00170 1.88221 A4 1.94742 0.00023 0.00054 -0.00063 -0.00009 1.94733 A5 1.95983 -0.00033 -0.00047 0.00014 -0.00033 1.95951 A6 1.87074 0.00007 -0.00003 0.00052 0.00049 1.87122 A7 1.97784 -0.00005 0.00003 -0.00022 -0.00020 1.97764 A8 1.92052 -0.00000 0.00005 -0.00073 -0.00068 1.91984 A9 1.91309 0.00004 -0.00001 0.00097 0.00095 1.91404 A10 1.91124 -0.00057 -0.00091 0.00034 -0.00057 1.91066 A11 1.89153 0.00063 0.00087 0.00003 0.00090 1.89243 A12 1.84467 -0.00003 -0.00001 -0.00039 -0.00040 1.84427 A13 1.93536 -0.00001 0.00002 0.00024 0.00026 1.93562 A14 1.94686 -0.00001 0.00000 -0.00009 -0.00009 1.94677 A15 1.94253 0.00002 -0.00002 -0.00020 -0.00022 1.94231 A16 1.88049 0.00005 -0.00003 0.00068 0.00065 1.88114 A17 1.87569 0.00000 -0.00001 0.00007 0.00007 1.87576 A18 1.87986 -0.00005 0.00004 -0.00070 -0.00066 1.87921 D1 -0.18850 -0.00170 0.00000 0.00000 0.00000 -0.18850 D2 -2.33482 -0.00092 0.00113 0.00026 0.00140 -2.33342 D3 1.92689 -0.00090 0.00112 0.00059 0.00171 1.92860 D4 1.87992 -0.00066 0.00149 0.00017 0.00167 1.88159 D5 -0.26640 0.00012 0.00263 0.00043 0.00306 -0.26334 D6 -2.28787 0.00014 0.00261 0.00076 0.00338 -2.28449 D7 -2.30248 -0.00065 0.00151 0.00049 0.00200 -2.30048 D8 1.83439 0.00014 0.00264 0.00075 0.00339 1.83778 D9 -0.18709 0.00015 0.00263 0.00108 0.00371 -0.18338 D10 1.05301 0.00030 0.00027 -0.00003 0.00024 1.05324 D11 -3.13417 0.00034 0.00024 0.00093 0.00118 -3.13299 D12 -1.03406 0.00029 0.00028 -0.00015 0.00013 -1.03394 D13 -3.07874 -0.00017 -0.00033 -0.00088 -0.00121 -3.07995 D14 -0.98273 -0.00013 -0.00036 0.00009 -0.00027 -0.98300 D15 1.11737 -0.00018 -0.00032 -0.00100 -0.00132 1.11605 D16 -1.07447 -0.00017 -0.00034 -0.00115 -0.00149 -1.07596 D17 1.02154 -0.00013 -0.00037 -0.00018 -0.00055 1.02099 D18 3.12165 -0.00018 -0.00033 -0.00127 -0.00160 3.12004 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002923 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-6.813623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009937 1.076650 1.161502 2 6 0 0.000367 0.003370 0.937087 3 6 0 1.417040 -0.606943 1.049297 4 6 0 2.522716 0.446620 1.181389 5 1 0 2.375574 1.057766 2.080281 6 1 0 3.514031 -0.016604 1.250044 7 1 0 2.531227 1.125382 0.319264 8 1 0 1.621016 -1.244127 0.179854 9 1 0 -0.401961 -0.095763 -0.077661 10 1 0 -0.712582 -0.475074 1.616478 11 1 0 1.464957 -1.271435 1.921568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096533 0.000000 3 C 2.197047 1.546621 0.000000 4 C 2.590636 2.572625 1.532958 0.000000 5 H 2.537864 2.839059 2.180131 1.096885 0.000000 6 H 3.671747 3.527631 2.187731 1.096356 1.771905 7 H 2.658693 2.836525 2.185248 1.097292 1.769175 8 H 2.990854 2.180860 1.097059 2.162119 3.078910 9 H 1.754918 1.096087 2.200023 3.230034 3.701627 10 H 1.771125 1.094887 2.207799 3.392046 3.478710 11 H 2.865011 2.177006 1.097589 2.149054 2.505911 6 7 8 9 10 6 H 0.000000 7 H 1.770985 0.000000 8 H 2.497123 2.542143 0.000000 9 H 4.135705 3.201927 2.340403 0.000000 10 H 4.267169 3.842723 2.846227 1.763652 0.000000 11 H 2.494845 3.073929 1.748904 2.977331 2.338578 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4330551 8.2552532 7.3210425 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0088680802 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.04D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000311 0.000038 -0.000204 Rot= 1.000000 0.000013 0.000076 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139714192 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000366990 -0.000427804 0.002137141 2 6 0.000498643 0.000545612 -0.003323435 3 6 -0.000294349 -0.000174094 0.002752939 4 6 0.000142577 0.000055721 -0.001558235 5 1 -0.000000307 -0.000008578 -0.000010919 6 1 0.000010142 0.000003387 -0.000008584 7 1 0.000005779 -0.000001572 -0.000009549 8 1 -0.000011758 0.000003931 0.000003183 9 1 0.000014715 -0.000000503 0.000006105 10 1 0.000004413 0.000007086 0.000007842 11 1 -0.000002867 -0.000003186 0.000003512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323435 RMS 0.000898228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605606 RMS 0.000385486 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.19D-07 DEPred=-6.81D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.73D-03 DXMaxT set to 8.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.01209 0.04035 0.04184 0.04861 Eigenvalues --- 0.05053 0.05116 0.07604 0.11014 0.12375 Eigenvalues --- 0.13037 0.13962 0.15122 0.16116 0.17134 Eigenvalues --- 0.22736 0.28781 0.30882 0.33317 0.33452 Eigenvalues --- 0.33628 0.33703 0.34025 0.34123 0.34447 Eigenvalues --- 0.346371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60455742D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03370 -0.03370 Iteration 1 RMS(Cart)= 0.00006631 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07215 0.00002 0.00001 0.00004 0.00005 2.07220 R2 2.92269 -0.00000 0.00000 -0.00000 -0.00000 2.92269 R3 2.07131 -0.00001 -0.00001 -0.00003 -0.00004 2.07127 R4 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06903 R5 2.89687 0.00001 -0.00000 0.00002 0.00002 2.89689 R6 2.07314 -0.00001 -0.00000 -0.00002 -0.00002 2.07312 R7 2.07414 0.00000 0.00001 0.00001 0.00001 2.07416 R8 2.07281 -0.00001 -0.00001 -0.00004 -0.00005 2.07277 R9 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R10 2.07358 0.00001 0.00001 0.00002 0.00003 2.07361 A1 1.94271 0.00001 0.00002 0.00003 0.00005 1.94276 A2 1.85584 0.00060 0.00004 -0.00000 0.00003 1.85587 A3 1.88221 -0.00058 -0.00006 -0.00005 -0.00011 1.88210 A4 1.94733 0.00030 -0.00000 -0.00006 -0.00006 1.94727 A5 1.95951 -0.00031 -0.00001 -0.00001 -0.00002 1.95949 A6 1.87122 0.00001 0.00002 0.00009 0.00010 1.87133 A7 1.97764 0.00002 -0.00001 0.00007 0.00006 1.97771 A8 1.91984 0.00001 -0.00002 -0.00008 -0.00010 1.91974 A9 1.91404 -0.00002 0.00003 -0.00005 -0.00002 1.91402 A10 1.91066 -0.00058 -0.00002 0.00006 0.00004 1.91070 A11 1.89243 0.00058 0.00003 -0.00001 0.00002 1.89245 A12 1.84427 0.00000 -0.00001 0.00001 -0.00000 1.84427 A13 1.93562 -0.00000 0.00001 0.00000 0.00001 1.93563 A14 1.94677 0.00001 -0.00000 0.00004 0.00004 1.94681 A15 1.94231 -0.00000 -0.00001 -0.00003 -0.00003 1.94228 A16 1.88114 0.00000 0.00002 0.00003 0.00006 1.88119 A17 1.87576 0.00000 0.00000 0.00004 0.00004 1.87580 A18 1.87921 -0.00001 -0.00002 -0.00009 -0.00011 1.87909 D1 -0.18850 -0.00161 0.00000 0.00000 -0.00000 -0.18850 D2 -2.33342 -0.00087 0.00005 -0.00007 -0.00002 -2.33344 D3 1.92860 -0.00086 0.00006 -0.00000 0.00006 1.92866 D4 1.88159 -0.00065 0.00006 -0.00002 0.00003 1.88162 D5 -0.26334 0.00009 0.00010 -0.00009 0.00001 -0.26332 D6 -2.28449 0.00009 0.00011 -0.00002 0.00009 -2.28441 D7 -2.30048 -0.00064 0.00007 0.00004 0.00011 -2.30037 D8 1.83778 0.00010 0.00011 -0.00002 0.00009 1.83787 D9 -0.18338 0.00010 0.00012 0.00004 0.00017 -0.18321 D10 1.05324 0.00027 0.00001 -0.00001 -0.00000 1.05324 D11 -3.13299 0.00027 0.00004 0.00006 0.00010 -3.13289 D12 -1.03394 0.00027 0.00000 -0.00005 -0.00004 -1.03398 D13 -3.07995 -0.00014 -0.00004 -0.00002 -0.00006 -3.08001 D14 -0.98300 -0.00014 -0.00001 0.00005 0.00004 -0.98296 D15 1.11605 -0.00014 -0.00004 -0.00006 -0.00010 1.11595 D16 -1.07596 -0.00013 -0.00005 0.00002 -0.00003 -1.07600 D17 1.02099 -0.00013 -0.00002 0.00009 0.00007 1.02106 D18 3.12004 -0.00013 -0.00005 -0.00002 -0.00007 3.11997 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-7.486592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5466 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3091 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.3318 -DE/DX = 0.0006 ! ! A3 A(1,2,10) 107.8426 -DE/DX = -0.0006 ! ! A4 A(3,2,9) 111.5736 -DE/DX = 0.0003 ! ! A5 A(3,2,10) 112.2715 -DE/DX = -0.0003 ! ! A6 A(9,2,10) 107.2133 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3105 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9989 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6667 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.4729 -DE/DX = -0.0006 ! ! A11 A(4,3,11) 108.4282 -DE/DX = 0.0006 ! ! A12 A(8,3,11) 105.6692 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9029 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5417 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2862 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7813 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4729 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6706 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -10.8001 -DE/DX = -0.0016 ! ! D2 D(1,2,3,8) -133.6953 -DE/DX = -0.0009 ! ! D3 D(1,2,3,11) 110.5009 -DE/DX = -0.0009 ! ! D4 D(9,2,3,4) 107.8072 -DE/DX = -0.0006 ! ! D5 D(9,2,3,8) -15.088 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -130.8919 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -131.8078 -DE/DX = -0.0006 ! ! D8 D(10,2,3,8) 105.297 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -10.5068 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.3464 -DE/DX = 0.0003 ! ! D11 D(2,3,4,6) -179.5072 -DE/DX = 0.0003 ! ! D12 D(2,3,4,7) -59.2401 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) -176.4682 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.3218 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.9452 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -61.6482 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.4982 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.7652 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593927 RMS(Int)= 0.00731086 Iteration 2 RMS(Cart)= 0.00005640 RMS(Int)= 0.00731069 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731069 Iteration 1 RMS(Cart)= 0.00369781 RMS(Int)= 0.00455248 Iteration 2 RMS(Cart)= 0.00230257 RMS(Int)= 0.00505897 Iteration 3 RMS(Cart)= 0.00143374 RMS(Int)= 0.00579180 Iteration 4 RMS(Cart)= 0.00089274 RMS(Int)= 0.00635645 Iteration 5 RMS(Cart)= 0.00055587 RMS(Int)= 0.00673910 Iteration 6 RMS(Cart)= 0.00034612 RMS(Int)= 0.00698731 Iteration 7 RMS(Cart)= 0.00021551 RMS(Int)= 0.00714529 Iteration 8 RMS(Cart)= 0.00013419 RMS(Int)= 0.00724489 Iteration 9 RMS(Cart)= 0.00008355 RMS(Int)= 0.00730737 Iteration 10 RMS(Cart)= 0.00005203 RMS(Int)= 0.00734644 Iteration 11 RMS(Cart)= 0.00003239 RMS(Int)= 0.00737084 Iteration 12 RMS(Cart)= 0.00002017 RMS(Int)= 0.00738605 Iteration 13 RMS(Cart)= 0.00001256 RMS(Int)= 0.00739554 Iteration 14 RMS(Cart)= 0.00000782 RMS(Int)= 0.00740145 Iteration 15 RMS(Cart)= 0.00000487 RMS(Int)= 0.00740513 Iteration 16 RMS(Cart)= 0.00000303 RMS(Int)= 0.00740742 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.00740885 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00740974 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00741029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016655 1.082914 1.126849 2 6 0 -0.000379 0.001756 0.944056 3 6 0 1.418183 -0.607201 1.038466 4 6 0 2.521751 0.446509 1.186268 5 1 0 2.370950 1.046791 2.091828 6 1 0 3.513645 -0.015877 1.252339 7 1 0 2.531728 1.135357 0.332170 8 1 0 1.607887 -1.250273 0.170129 9 1 0 -0.405788 -0.108008 -0.068354 10 1 0 -0.712950 -0.466599 1.630841 11 1 0 1.480638 -1.265529 1.914507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096635 0.000000 3 C 2.197404 1.546628 0.000000 4 C 2.585353 2.572472 1.532975 0.000000 5 H 2.544640 2.834198 2.180144 1.096868 0.000000 6 H 3.667701 3.527564 2.187777 1.096366 1.771936 7 H 2.638154 2.840954 2.185257 1.097313 1.769206 8 H 2.981794 2.180151 1.097059 2.178705 3.090582 9 H 1.739328 1.096074 2.191145 3.232963 3.702731 10 H 1.785307 1.094892 2.216395 3.390384 3.466020 11 H 2.877297 2.177429 1.097608 2.131976 2.484134 6 7 8 9 10 6 H 0.000000 7 H 1.770935 0.000000 8 H 2.515319 2.563391 0.000000 9 H 4.136988 3.214868 2.327344 0.000000 10 H 4.267378 3.844574 2.852036 1.763576 0.000000 11 H 2.476532 3.061508 1.749080 2.971565 2.351719 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4326370 8.2579794 7.3211294 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.0130128035 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.002023 0.004271 0.002774 Rot= 0.999999 -0.001598 -0.000447 -0.000279 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139262811 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000724601 -0.000835204 0.004696465 2 6 0.001069193 0.001499033 -0.007749750 3 6 -0.000730450 -0.000538976 0.007277858 4 6 0.000447046 0.000225046 -0.004117123 5 1 -0.000283725 -0.000302032 -0.000069680 6 1 0.000004262 0.000002959 -0.000040786 7 1 0.000298322 0.000286124 0.000017766 8 1 0.001390019 0.001208194 -0.000110736 9 1 -0.000923033 -0.001297956 -0.000119502 10 1 0.000737758 0.001075877 0.000651556 11 1 -0.001284792 -0.001323065 -0.000436070 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749750 RMS 0.002267979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816629 RMS 0.001046958 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.01210 0.04024 0.04195 0.04860 Eigenvalues --- 0.05057 0.05124 0.07607 0.11012 0.12384 Eigenvalues --- 0.13037 0.13966 0.15099 0.16114 0.17141 Eigenvalues --- 0.22733 0.28787 0.30863 0.33320 0.33451 Eigenvalues --- 0.33628 0.33706 0.34023 0.34123 0.34445 Eigenvalues --- 0.346371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.25350667D-04 EMin= 2.90807557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01986560 RMS(Int)= 0.00040132 Iteration 2 RMS(Cart)= 0.00040526 RMS(Int)= 0.00009298 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009298 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07234 -0.00005 0.00000 0.00016 0.00016 2.07250 R2 2.92270 0.00018 0.00000 0.00176 0.00176 2.92446 R3 2.07128 0.00058 0.00000 -0.00077 -0.00077 2.07051 R4 2.06905 -0.00053 0.00000 0.00007 0.00007 2.06911 R5 2.89690 0.00007 0.00000 0.00031 0.00031 2.89721 R6 2.07314 -0.00038 0.00000 -0.00030 -0.00030 2.07284 R7 2.07418 0.00037 0.00000 -0.00022 -0.00022 2.07396 R8 2.07278 -0.00018 0.00000 -0.00031 -0.00031 2.07247 R9 2.07183 0.00000 0.00000 0.00025 0.00025 2.07209 R10 2.07362 0.00017 0.00000 0.00003 0.00003 2.07365 A1 1.94309 0.00008 0.00000 0.00051 0.00025 1.94334 A2 1.83220 0.00164 0.00000 0.02581 0.02558 1.85778 A3 1.90422 -0.00153 0.00000 -0.02558 -0.02583 1.87839 A4 1.93500 0.00110 0.00000 0.01377 0.01368 1.94868 A5 1.97166 -0.00108 0.00000 -0.01269 -0.01279 1.95886 A6 1.87112 -0.00005 0.00000 0.00055 0.00061 1.87173 A7 1.97744 0.00008 0.00000 0.00163 0.00149 1.97892 A8 1.91886 0.00099 0.00000 0.00026 0.00013 1.91899 A9 1.91459 -0.00094 0.00000 -0.00028 -0.00045 1.91414 A10 1.93344 -0.00237 0.00000 -0.02435 -0.02432 1.90912 A11 1.86958 0.00231 0.00000 0.02384 0.02385 1.89343 A12 1.84452 -0.00007 0.00000 -0.00047 -0.00030 1.84422 A13 1.93564 -0.00066 0.00000 0.00071 0.00071 1.93634 A14 1.94680 -0.00000 0.00000 0.00053 0.00053 1.94733 A15 1.94228 0.00066 0.00000 -0.00110 -0.00110 1.94119 A16 1.88119 0.00023 0.00000 0.00006 0.00006 1.88125 A17 1.87580 0.00001 0.00000 0.00041 0.00041 1.87621 A18 1.87909 -0.00023 0.00000 -0.00062 -0.00062 1.87847 D1 -0.12567 -0.00382 0.00000 0.00000 0.00000 -0.12566 D2 -2.29949 -0.00153 0.00000 0.03061 0.03063 -2.26886 D3 1.96249 -0.00148 0.00000 0.03119 0.03118 1.99367 D4 1.90717 -0.00104 0.00000 0.04093 0.04101 1.94818 D5 -0.26665 0.00125 0.00000 0.07154 0.07164 -0.19501 D6 -2.28786 0.00130 0.00000 0.07212 0.07219 -2.21567 D7 -2.27536 -0.00106 0.00000 0.04272 0.04263 -2.23273 D8 1.83400 0.00123 0.00000 0.07333 0.07326 1.90726 D9 -0.18721 0.00128 0.00000 0.07391 0.07381 -0.11340 D10 1.04275 0.00037 0.00000 0.00749 0.00750 1.05024 D11 3.13980 0.00022 0.00000 0.00840 0.00841 -3.13498 D12 -1.04448 0.00037 0.00000 0.00722 0.00723 -1.03725 D13 -3.07454 -0.00009 0.00000 -0.00986 -0.00977 -3.08431 D14 -0.97749 -0.00025 0.00000 -0.00895 -0.00886 -0.98634 D15 1.12142 -0.00010 0.00000 -0.01013 -0.01003 1.11139 D16 -1.07097 -0.00010 0.00000 -0.00959 -0.00969 -1.08066 D17 1.02608 -0.00025 0.00000 -0.00868 -0.00878 1.01730 D18 3.12499 -0.00010 0.00000 -0.00986 -0.00995 3.11504 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.060691 0.001800 NO RMS Displacement 0.019854 0.001200 NO Predicted change in Energy=-2.192833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.015740 1.085494 1.112129 2 6 0 -0.000314 0.003464 0.933950 3 6 0 1.418163 -0.606053 1.040463 4 6 0 2.522896 0.446274 1.191085 5 1 0 2.372198 1.045977 2.096847 6 1 0 3.514591 -0.016860 1.257131 7 1 0 2.534145 1.135381 0.337188 8 1 0 1.625268 -1.228010 0.160993 9 1 0 -0.428077 -0.140124 -0.064490 10 1 0 -0.697070 -0.440524 1.652469 11 1 0 1.464782 -1.285180 1.901336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096719 0.000000 3 C 2.198467 1.547558 0.000000 4 C 2.588564 2.574643 1.533139 0.000000 5 H 2.554237 2.840419 2.180673 1.096703 0.000000 6 H 3.671262 3.529790 2.188402 1.096501 1.771950 7 H 2.635410 2.839163 2.184629 1.097331 1.769355 8 H 2.974481 2.180942 1.096900 2.161030 3.078385 9 H 1.756002 1.095665 2.201503 3.260149 3.730919 10 H 1.768840 1.094927 2.208204 3.371567 3.439123 11 H 2.888367 2.177831 1.097493 2.149883 2.509168 6 7 8 9 10 6 H 0.000000 7 H 1.770657 0.000000 8 H 2.497587 2.538251 0.000000 9 H 4.160109 3.250080 2.334645 0.000000 10 H 4.251338 3.828080 2.870173 1.763675 0.000000 11 H 2.495066 3.073957 1.748662 2.959484 2.334306 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4501217 8.2430628 7.3131305 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9869004188 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005292 0.001047 -0.007203 Rot= 0.999999 0.000215 0.001210 0.000192 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139486138 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000187360 -0.000368825 0.001629764 2 6 0.000518129 0.000655004 -0.002527763 3 6 -0.000294487 -0.000167015 0.002386919 4 6 0.000109216 0.000006917 -0.001502002 5 1 -0.000002720 0.000079124 0.000083305 6 1 -0.000107891 -0.000036926 0.000060228 7 1 -0.000038189 0.000022250 0.000067325 8 1 0.000110514 0.000016637 -0.000071606 9 1 -0.000129339 -0.000109960 -0.000062179 10 1 0.000012033 -0.000013710 0.000005458 11 1 0.000010093 -0.000083496 -0.000069450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527763 RMS 0.000740459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257042 RMS 0.000308463 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-04 DEPred=-2.19D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.3673D+00 5.2077D-01 Trust test= 1.02D+00 RLast= 1.74D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01184 0.04047 0.04183 0.04863 Eigenvalues --- 0.05048 0.05112 0.07607 0.10975 0.12373 Eigenvalues --- 0.13037 0.13959 0.15131 0.16104 0.17153 Eigenvalues --- 0.22741 0.28779 0.30914 0.33325 0.33464 Eigenvalues --- 0.33633 0.33719 0.33982 0.34118 0.34458 Eigenvalues --- 0.346391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05696811D-06 EMin= 2.90692246D-03 Quartic linear search produced a step of 0.05428. Iteration 1 RMS(Cart)= 0.00131825 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07250 -0.00010 0.00001 -0.00034 -0.00034 2.07216 R2 2.92446 -0.00007 0.00010 -0.00027 -0.00018 2.92428 R3 2.07051 0.00012 -0.00004 0.00028 0.00024 2.07074 R4 2.06911 0.00000 0.00000 0.00011 0.00011 2.06923 R5 2.89721 -0.00011 0.00002 -0.00023 -0.00021 2.89700 R6 2.07284 0.00007 -0.00002 0.00029 0.00027 2.07311 R7 2.07396 -0.00000 -0.00001 -0.00010 -0.00011 2.07385 R8 2.07247 0.00011 -0.00002 0.00041 0.00039 2.07286 R9 2.07209 -0.00008 0.00001 -0.00021 -0.00020 2.07189 R10 2.07365 -0.00004 0.00000 -0.00020 -0.00019 2.07346 A1 1.94334 -0.00007 0.00001 -0.00021 -0.00021 1.94313 A2 1.85778 0.00049 0.00139 0.00030 0.00168 1.85946 A3 1.87839 -0.00040 -0.00140 0.00061 -0.00080 1.87759 A4 1.94868 0.00031 0.00074 0.00008 0.00082 1.94950 A5 1.95886 -0.00028 -0.00069 -0.00005 -0.00075 1.95811 A6 1.87173 -0.00005 0.00003 -0.00072 -0.00068 1.87105 A7 1.97892 -0.00019 0.00008 -0.00084 -0.00077 1.97815 A8 1.91899 0.00012 0.00001 0.00014 0.00014 1.91913 A9 1.91414 0.00006 -0.00002 0.00109 0.00105 1.91520 A10 1.90912 -0.00046 -0.00132 -0.00031 -0.00163 1.90750 A11 1.89343 0.00053 0.00129 0.00016 0.00145 1.89488 A12 1.84422 -0.00005 -0.00002 -0.00018 -0.00019 1.84403 A13 1.93634 0.00003 0.00004 0.00021 0.00025 1.93659 A14 1.94733 -0.00011 0.00003 -0.00047 -0.00044 1.94689 A15 1.94119 0.00004 -0.00006 0.00007 0.00001 1.94119 A16 1.88125 0.00001 0.00000 -0.00038 -0.00038 1.88087 A17 1.87621 -0.00004 0.00002 -0.00039 -0.00037 1.87585 A18 1.87847 0.00007 -0.00003 0.00096 0.00093 1.87940 D1 -0.12566 -0.00126 0.00000 0.00000 0.00000 -0.12566 D2 -2.26886 -0.00062 0.00166 0.00090 0.00256 -2.26630 D3 1.99367 -0.00066 0.00169 0.00041 0.00211 1.99577 D4 1.94818 -0.00047 0.00223 0.00030 0.00253 1.95071 D5 -0.19501 0.00017 0.00389 0.00120 0.00509 -0.18992 D6 -2.21567 0.00012 0.00392 0.00071 0.00464 -2.21104 D7 -2.23273 -0.00050 0.00231 -0.00060 0.00171 -2.23102 D8 1.90726 0.00013 0.00398 0.00030 0.00427 1.91153 D9 -0.11340 0.00009 0.00401 -0.00019 0.00381 -0.10958 D10 1.05024 0.00022 0.00041 -0.00028 0.00012 1.05037 D11 -3.13498 0.00018 0.00046 -0.00094 -0.00048 -3.13546 D12 -1.03725 0.00023 0.00039 0.00002 0.00041 -1.03684 D13 -3.08431 -0.00009 -0.00053 -0.00093 -0.00145 -3.08576 D14 -0.98634 -0.00013 -0.00048 -0.00158 -0.00206 -0.98840 D15 1.11139 -0.00008 -0.00054 -0.00063 -0.00117 1.11022 D16 -1.08066 -0.00011 -0.00053 -0.00122 -0.00176 -1.08242 D17 1.01730 -0.00014 -0.00048 -0.00188 -0.00236 1.01494 D18 3.11504 -0.00010 -0.00054 -0.00092 -0.00147 3.11357 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003450 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.118887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016893 1.085750 1.111350 2 6 0 0.000093 0.003845 0.933579 3 6 0 1.418135 -0.606340 1.040706 4 6 0 2.522485 0.446247 1.191176 5 1 0 2.371632 1.046503 2.096797 6 1 0 3.513932 -0.017030 1.258180 7 1 0 2.533567 1.135160 0.337253 8 1 0 1.626315 -1.226753 0.160220 9 1 0 -0.429288 -0.141728 -0.064016 10 1 0 -0.696097 -0.438806 1.653563 11 1 0 1.464653 -1.287006 1.900293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096542 0.000000 3 C 2.198099 1.547464 0.000000 4 C 2.587146 2.573817 1.533026 0.000000 5 H 2.552928 2.839791 2.180911 1.096911 0.000000 6 H 3.669736 3.528862 2.187909 1.096395 1.771787 7 H 2.633498 2.837951 2.184458 1.097228 1.769203 8 H 2.973644 2.181067 1.097045 2.159842 3.077908 9 H 1.757061 1.095789 2.202101 3.261010 3.731777 10 H 1.768226 1.094987 2.207632 3.369924 3.437086 11 H 2.889362 2.178478 1.097433 2.150818 2.511272 6 7 8 9 10 6 H 0.000000 7 H 1.771091 0.000000 8 H 2.496406 2.536351 0.000000 9 H 4.160858 3.251149 2.335180 0.000000 10 H 4.249537 3.826325 2.871329 1.763383 0.000000 11 H 2.494933 3.074501 1.748605 2.959254 2.334343 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4365637 8.2476013 7.3157904 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9930071042 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.03D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000185 0.000027 -0.000257 Rot= 1.000000 0.000029 0.000049 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139487303 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205721 -0.000253242 0.001489684 2 6 0.000331494 0.000346365 -0.002304353 3 6 -0.000204123 -0.000122523 0.001923325 4 6 0.000102017 0.000038188 -0.001104564 5 1 -0.000001519 0.000009294 0.000002920 6 1 -0.000011326 -0.000002588 0.000000187 7 1 -0.000002460 0.000004698 0.000001312 8 1 0.000007839 -0.000008136 -0.000001967 9 1 -0.000019489 -0.000002027 -0.000004886 10 1 -0.000004638 -0.000007748 -0.000002029 11 1 0.000007925 -0.000002281 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304353 RMS 0.000624117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111500 RMS 0.000266906 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.12D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.3673D+00 3.4619D-02 Trust test= 1.04D+00 RLast= 1.15D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.01210 0.04050 0.04182 0.04858 Eigenvalues --- 0.05032 0.05111 0.07559 0.10943 0.12372 Eigenvalues --- 0.13039 0.13954 0.15135 0.16076 0.17051 Eigenvalues --- 0.22358 0.28757 0.30693 0.33295 0.33419 Eigenvalues --- 0.33596 0.33652 0.33865 0.34115 0.34398 Eigenvalues --- 0.346371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42843681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01953 -0.01953 Iteration 1 RMS(Cart)= 0.00010885 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07216 -0.00001 -0.00001 -0.00003 -0.00004 2.07213 R2 2.92428 -0.00000 -0.00000 -0.00002 -0.00002 2.92426 R3 2.07074 0.00001 0.00000 0.00003 0.00004 2.07078 R4 2.06923 0.00000 0.00000 0.00002 0.00002 2.06924 R5 2.89700 -0.00001 -0.00000 -0.00002 -0.00003 2.89697 R6 2.07311 0.00001 0.00001 0.00002 0.00002 2.07314 R7 2.07385 0.00000 -0.00000 0.00001 0.00001 2.07385 R8 2.07286 0.00001 0.00001 0.00002 0.00003 2.07289 R9 2.07189 -0.00001 -0.00000 -0.00002 -0.00002 2.07186 R10 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 A1 1.94313 -0.00002 -0.00000 -0.00009 -0.00010 1.94303 A2 1.85946 0.00041 0.00003 0.00002 0.00005 1.85951 A3 1.87759 -0.00039 -0.00002 0.00006 0.00004 1.87763 A4 1.94950 0.00024 0.00002 0.00013 0.00014 1.94964 A5 1.95811 -0.00022 -0.00001 -0.00001 -0.00003 1.95808 A6 1.87105 -0.00001 -0.00001 -0.00010 -0.00011 1.87095 A7 1.97815 -0.00002 -0.00002 -0.00006 -0.00008 1.97807 A8 1.91913 0.00003 0.00000 0.00010 0.00010 1.91922 A9 1.91520 -0.00000 0.00002 0.00003 0.00005 1.91525 A10 1.90750 -0.00040 -0.00003 0.00002 -0.00001 1.90749 A11 1.89488 0.00041 0.00003 -0.00005 -0.00003 1.89486 A12 1.84403 -0.00001 -0.00000 -0.00004 -0.00004 1.84399 A13 1.93659 0.00000 0.00000 0.00001 0.00002 1.93661 A14 1.94689 -0.00001 -0.00001 -0.00004 -0.00005 1.94685 A15 1.94119 0.00000 0.00000 0.00002 0.00002 1.94121 A16 1.88087 0.00000 -0.00001 0.00002 0.00001 1.88089 A17 1.87585 -0.00001 -0.00001 -0.00004 -0.00005 1.87580 A18 1.87940 0.00001 0.00002 0.00003 0.00005 1.87945 D1 -0.12566 -0.00111 0.00000 0.00000 -0.00000 -0.12566 D2 -2.26630 -0.00060 0.00005 -0.00006 -0.00001 -2.26631 D3 1.99577 -0.00060 0.00004 -0.00009 -0.00005 1.99572 D4 1.95071 -0.00045 0.00005 0.00004 0.00009 1.95081 D5 -0.18992 0.00007 0.00010 -0.00002 0.00008 -0.18984 D6 -2.21104 0.00006 0.00009 -0.00005 0.00004 -2.21099 D7 -2.23102 -0.00044 0.00003 -0.00000 0.00003 -2.23099 D8 1.91153 0.00007 0.00008 -0.00006 0.00002 1.91155 D9 -0.10958 0.00006 0.00007 -0.00009 -0.00002 -0.10960 D10 1.05037 0.00018 0.00000 -0.00017 -0.00017 1.05020 D11 -3.13546 0.00018 -0.00001 -0.00016 -0.00017 -3.13563 D12 -1.03684 0.00019 0.00001 -0.00014 -0.00013 -1.03696 D13 -3.08576 -0.00009 -0.00003 -0.00007 -0.00010 -3.08586 D14 -0.98840 -0.00009 -0.00004 -0.00006 -0.00010 -0.98850 D15 1.11022 -0.00009 -0.00002 -0.00004 -0.00006 1.11016 D16 -1.08242 -0.00009 -0.00003 -0.00013 -0.00016 -1.08258 D17 1.01494 -0.00009 -0.00005 -0.00012 -0.00017 1.01478 D18 3.11357 -0.00009 -0.00003 -0.00009 -0.00012 3.11344 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-8.352048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(2,10) 1.095 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.097 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3329 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.5391 -DE/DX = 0.0004 ! ! A3 A(1,2,10) 107.5777 -DE/DX = -0.0004 ! ! A4 A(3,2,9) 111.698 -DE/DX = 0.0002 ! ! A5 A(3,2,10) 112.1914 -DE/DX = -0.0002 ! ! A6 A(9,2,10) 107.2035 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3396 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9578 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7327 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.2915 -DE/DX = -0.0004 ! ! A11 A(4,3,11) 108.5688 -DE/DX = 0.0004 ! ! A12 A(8,3,11) 105.6551 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9587 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5488 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.2222 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7661 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4781 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.6818 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -7.2 -DE/DX = -0.0011 ! ! D2 D(1,2,3,8) -129.8493 -DE/DX = -0.0006 ! ! D3 D(1,2,3,11) 114.3493 -DE/DX = -0.0006 ! ! D4 D(9,2,3,4) 111.7676 -DE/DX = -0.0004 ! ! D5 D(9,2,3,8) -10.8816 -DE/DX = 0.0001 ! ! D6 D(9,2,3,11) -126.6831 -DE/DX = 0.0001 ! ! D7 D(10,2,3,4) -127.8279 -DE/DX = -0.0004 ! ! D8 D(10,2,3,8) 109.5228 -DE/DX = 0.0001 ! ! D9 D(10,2,3,11) -6.2786 -DE/DX = 0.0001 ! ! D10 D(2,3,4,5) 60.1816 -DE/DX = 0.0002 ! ! D11 D(2,3,4,6) -179.6486 -DE/DX = 0.0002 ! ! D12 D(2,3,4,7) -59.4064 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) -176.801 -DE/DX = -0.0001 ! ! D14 D(8,3,4,6) -56.6312 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.6111 -DE/DX = -0.0001 ! ! D16 D(11,3,4,5) -62.0178 -DE/DX = -0.0001 ! ! D17 D(11,3,4,6) 58.152 -DE/DX = -0.0001 ! ! D18 D(11,3,4,7) 178.3943 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593323 RMS(Int)= 0.00731044 Iteration 2 RMS(Cart)= 0.00005647 RMS(Int)= 0.00731027 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731027 Iteration 1 RMS(Cart)= 0.00369396 RMS(Int)= 0.00455184 Iteration 2 RMS(Cart)= 0.00230005 RMS(Int)= 0.00505831 Iteration 3 RMS(Cart)= 0.00143209 RMS(Int)= 0.00579101 Iteration 4 RMS(Cart)= 0.00089165 RMS(Int)= 0.00635549 Iteration 5 RMS(Cart)= 0.00055516 RMS(Int)= 0.00673799 Iteration 6 RMS(Cart)= 0.00034565 RMS(Int)= 0.00698608 Iteration 7 RMS(Cart)= 0.00021521 RMS(Int)= 0.00714398 Iteration 8 RMS(Cart)= 0.00013399 RMS(Int)= 0.00724352 Iteration 9 RMS(Cart)= 0.00008342 RMS(Int)= 0.00730595 Iteration 10 RMS(Cart)= 0.00005194 RMS(Int)= 0.00734499 Iteration 11 RMS(Cart)= 0.00003234 RMS(Int)= 0.00736937 Iteration 12 RMS(Cart)= 0.00002013 RMS(Int)= 0.00738457 Iteration 13 RMS(Cart)= 0.00001254 RMS(Int)= 0.00739404 Iteration 14 RMS(Cart)= 0.00000780 RMS(Int)= 0.00739995 Iteration 15 RMS(Cart)= 0.00000486 RMS(Int)= 0.00740362 Iteration 16 RMS(Cart)= 0.00000303 RMS(Int)= 0.00740591 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00740734 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00740823 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00740878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.022561 1.090610 1.076373 2 6 0 -0.000536 0.002689 0.940644 3 6 0 1.419272 -0.606271 1.029852 4 6 0 2.521636 0.446028 1.196011 5 1 0 2.367177 1.035448 2.108143 6 1 0 3.513507 -0.016652 1.260621 7 1 0 2.534320 1.144945 0.350269 8 1 0 1.613153 -1.232681 0.150319 9 1 0 -0.433118 -0.153512 -0.053981 10 1 0 -0.695917 -0.429920 1.667504 11 1 0 1.480268 -1.280844 1.893345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096598 0.000000 3 C 2.198266 1.547464 0.000000 4 C 2.583636 2.573541 1.533020 0.000000 5 H 2.562190 2.834732 2.180935 1.096931 0.000000 6 H 3.666972 3.528634 2.187859 1.096383 1.771802 7 H 2.615170 2.842320 2.184473 1.097235 1.769194 8 H 2.963991 2.180538 1.097067 2.176437 3.089666 9 H 1.741604 1.095813 2.193407 3.263817 3.732300 10 H 1.782599 1.095003 2.216241 3.367824 3.424034 11 H 2.901060 2.178962 1.097447 2.133732 2.489569 6 7 8 9 10 6 H 0.000000 7 H 1.771118 0.000000 8 H 2.514526 2.557662 0.000000 9 H 4.162062 3.264215 2.322406 0.000000 10 H 4.249187 3.827498 2.877166 1.763229 0.000000 11 H 2.476405 3.062117 1.748747 2.953642 2.347521 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4336697 8.2501732 7.3163470 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9967338312 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001977 0.004709 0.002835 Rot= 0.999999 -0.001603 -0.000457 -0.000244 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139118895 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000518106 -0.000542564 0.004068907 2 6 0.000813095 0.001032531 -0.006796346 3 6 -0.000637814 -0.000468598 0.006421031 4 6 0.000400181 0.000246381 -0.003611510 5 1 -0.000285056 -0.000295342 -0.000075397 6 1 0.000003568 0.000003592 -0.000040071 7 1 0.000295850 0.000288952 0.000022049 8 1 0.001383905 0.001226524 -0.000093667 9 1 -0.000924659 -0.001297029 -0.000029204 10 1 0.000766295 0.001113136 0.000591593 11 1 -0.001297258 -0.001307582 -0.000457384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796346 RMS 0.002001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003315015 RMS 0.000943753 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01207 0.04040 0.04193 0.04858 Eigenvalues --- 0.05035 0.05118 0.07561 0.10939 0.12381 Eigenvalues --- 0.13039 0.13958 0.15111 0.16075 0.17064 Eigenvalues --- 0.22352 0.28763 0.30675 0.33298 0.33417 Eigenvalues --- 0.33597 0.33654 0.33864 0.34116 0.34397 Eigenvalues --- 0.346361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33926343D-04 EMin= 2.89857078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019262 RMS(Int)= 0.00041732 Iteration 2 RMS(Cart)= 0.00041859 RMS(Int)= 0.00009801 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009801 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07227 -0.00005 0.00000 -0.00046 -0.00046 2.07181 R2 2.92428 0.00012 0.00000 0.00119 0.00119 2.92548 R3 2.07079 0.00058 0.00000 -0.00020 -0.00020 2.07059 R4 2.06926 -0.00053 0.00000 0.00031 0.00031 2.06956 R5 2.89699 0.00006 0.00000 -0.00013 -0.00013 2.89685 R6 2.07316 -0.00038 0.00000 0.00010 0.00010 2.07326 R7 2.07387 0.00037 0.00000 -0.00018 -0.00018 2.07370 R8 2.07290 -0.00018 0.00000 0.00021 0.00021 2.07311 R9 2.07186 -0.00000 0.00000 -0.00014 -0.00014 2.07172 R10 2.07347 0.00017 0.00000 -0.00006 -0.00006 2.07342 A1 1.94330 0.00005 0.00000 -0.00079 -0.00107 1.94223 A2 1.83597 0.00145 0.00000 0.02651 0.02627 1.86224 A3 1.89987 -0.00135 0.00000 -0.02504 -0.02532 1.87455 A4 1.93738 0.00101 0.00000 0.01563 0.01554 1.95292 A5 1.97026 -0.00099 0.00000 -0.01317 -0.01328 1.95699 A6 1.87077 -0.00004 0.00000 -0.00098 -0.00090 1.86987 A7 1.97783 0.00006 0.00000 0.00016 0.00002 1.97785 A8 1.91838 0.00099 0.00000 0.00174 0.00158 1.91996 A9 1.91584 -0.00094 0.00000 0.00050 0.00035 1.91619 A10 1.93024 -0.00218 0.00000 -0.02481 -0.02478 1.90545 A11 1.87201 0.00214 0.00000 0.02381 0.02383 1.89584 A12 1.84420 -0.00005 0.00000 -0.00080 -0.00063 1.84357 A13 1.93661 -0.00066 0.00000 0.00090 0.00090 1.93752 A14 1.94684 -0.00000 0.00000 -0.00020 -0.00020 1.94664 A15 1.94122 0.00066 0.00000 -0.00079 -0.00079 1.94042 A16 1.88089 0.00023 0.00000 -0.00003 -0.00003 1.88085 A17 1.87580 0.00000 0.00000 -0.00037 -0.00037 1.87542 A18 1.87945 -0.00023 0.00000 0.00050 0.00050 1.87995 D1 -0.06284 -0.00332 0.00000 0.00000 0.00000 -0.06283 D2 -2.23237 -0.00126 0.00000 0.03112 0.03114 -2.20123 D3 2.02955 -0.00121 0.00000 0.03080 0.03079 2.06035 D4 1.97631 -0.00084 0.00000 0.04236 0.04244 2.01875 D5 -0.19322 0.00122 0.00000 0.07348 0.07358 -0.11964 D6 -2.21449 0.00127 0.00000 0.07316 0.07323 -2.14126 D7 -2.20594 -0.00085 0.00000 0.04315 0.04305 -2.16288 D8 1.90772 0.00121 0.00000 0.07426 0.07419 1.98191 D9 -0.11355 0.00125 0.00000 0.07394 0.07384 -0.03971 D10 1.03970 0.00028 0.00000 0.00590 0.00590 1.04560 D11 3.13705 0.00013 0.00000 0.00634 0.00634 -3.13980 D12 -1.04747 0.00028 0.00000 0.00630 0.00629 -1.04117 D13 -3.08041 -0.00006 0.00000 -0.01086 -0.01076 -3.09117 D14 -0.98306 -0.00021 0.00000 -0.01042 -0.01032 -0.99338 D15 1.11560 -0.00006 0.00000 -0.01046 -0.01036 1.10524 D16 -1.07752 -0.00005 0.00000 -0.01133 -0.01142 -1.08894 D17 1.01984 -0.00021 0.00000 -0.01089 -0.01099 1.00885 D18 3.11850 -0.00005 0.00000 -0.01093 -0.01103 3.10747 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.058529 0.001800 NO RMS Displacement 0.020185 0.001200 NO Predicted change in Energy=-2.234577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.024664 1.092341 1.061924 2 6 0 0.000190 0.004188 0.930319 3 6 0 1.419331 -0.606076 1.031379 4 6 0 2.521624 0.445712 1.200563 5 1 0 2.365872 1.035576 2.112320 6 1 0 3.513033 -0.017508 1.267128 7 1 0 2.535804 1.144606 0.354865 8 1 0 1.632041 -1.210995 0.141153 9 1 0 -0.457021 -0.184484 -0.047401 10 1 0 -0.678485 -0.402184 1.687717 11 1 0 1.465269 -1.301336 1.879134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096356 0.000000 3 C 2.197874 1.548095 0.000000 4 C 2.583052 2.574026 1.532949 0.000000 5 H 2.566673 2.838546 2.181604 1.097040 0.000000 6 H 3.666414 3.529019 2.187596 1.096310 1.771810 7 H 2.609308 2.839197 2.183820 1.097205 1.769015 8 H 2.955814 2.182291 1.097121 2.158330 3.077514 9 H 1.758666 1.095708 2.205040 3.290424 3.757881 10 H 1.766250 1.095166 2.207529 3.346183 3.393457 11 H 2.910818 2.179702 1.097354 2.151400 2.515277 6 7 8 9 10 6 H 0.000000 7 H 1.771358 0.000000 8 H 2.496069 2.532058 0.000000 9 H 4.185355 3.299288 2.335264 0.000000 10 H 4.230093 3.807979 2.895611 1.762689 0.000000 11 H 2.493211 3.074422 1.748299 2.941784 2.332551 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4276777 8.2457875 7.3137972 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9853874488 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005156 0.000524 -0.007574 Rot= 0.999999 0.000191 0.001215 0.000159 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139345835 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000178218 -0.000022762 0.000947483 2 6 0.000152345 0.000047567 -0.001518160 3 6 -0.000188709 -0.000133642 0.001322797 4 6 0.000053927 0.000142254 -0.000728309 5 1 0.000015563 -0.000048079 -0.000010487 6 1 0.000056165 0.000010936 0.000010006 7 1 0.000015007 -0.000028832 -0.000002205 8 1 -0.000038545 0.000112426 -0.000041871 9 1 0.000126241 -0.000092913 0.000012980 10 1 0.000076222 0.000080610 0.000061483 11 1 -0.000089996 -0.000067566 -0.000053718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518160 RMS 0.000415476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705337 RMS 0.000179624 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.3673D+00 5.2874D-01 Trust test= 1.02D+00 RLast= 1.76D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01174 0.04076 0.04181 0.04860 Eigenvalues --- 0.05029 0.05108 0.07560 0.10982 0.12372 Eigenvalues --- 0.13039 0.13955 0.15144 0.16132 0.16975 Eigenvalues --- 0.22368 0.28765 0.30697 0.33285 0.33419 Eigenvalues --- 0.33596 0.33653 0.33881 0.34120 0.34396 Eigenvalues --- 0.346361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.24362286D-06 EMin= 2.90035634D-03 Quartic linear search produced a step of 0.04899. Iteration 1 RMS(Cart)= 0.00132591 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07181 0.00009 -0.00002 0.00028 0.00025 2.07207 R2 2.92548 -0.00012 0.00006 -0.00032 -0.00026 2.92522 R3 2.07059 -0.00005 -0.00001 -0.00023 -0.00024 2.07035 R4 2.06956 -0.00003 0.00002 -0.00004 -0.00002 2.06954 R5 2.89685 0.00007 -0.00001 0.00014 0.00014 2.89699 R6 2.07326 -0.00004 0.00000 -0.00004 -0.00003 2.07323 R7 2.07370 -0.00000 -0.00001 -0.00010 -0.00010 2.07359 R8 2.07311 -0.00004 0.00001 -0.00010 -0.00009 2.07302 R9 2.07172 0.00005 -0.00001 0.00013 0.00013 2.07185 R10 2.07342 -0.00002 -0.00000 -0.00005 -0.00005 2.07336 A1 1.94223 0.00013 -0.00005 0.00083 0.00076 1.94299 A2 1.86224 0.00031 0.00129 0.00010 0.00138 1.86361 A3 1.87455 -0.00031 -0.00124 -0.00031 -0.00156 1.87299 A4 1.95292 -0.00007 0.00076 -0.00148 -0.00072 1.95220 A5 1.95699 -0.00016 -0.00065 0.00006 -0.00059 1.95639 A6 1.86987 0.00012 -0.00004 0.00083 0.00079 1.87065 A7 1.97785 0.00008 0.00000 0.00024 0.00023 1.97808 A8 1.91996 -0.00006 0.00008 -0.00140 -0.00133 1.91863 A9 1.91619 -0.00007 0.00002 0.00036 0.00037 1.91656 A10 1.90545 -0.00028 -0.00121 -0.00008 -0.00129 1.90416 A11 1.89584 0.00030 0.00117 0.00066 0.00183 1.89766 A12 1.84357 0.00003 -0.00003 0.00025 0.00022 1.84380 A13 1.93752 -0.00002 0.00004 0.00019 0.00024 1.93775 A14 1.94664 0.00005 -0.00001 0.00020 0.00019 1.94684 A15 1.94042 -0.00001 -0.00004 -0.00033 -0.00037 1.94006 A16 1.88085 -0.00002 -0.00000 -0.00020 -0.00021 1.88065 A17 1.87542 0.00003 -0.00002 0.00030 0.00029 1.87571 A18 1.87995 -0.00002 0.00002 -0.00017 -0.00015 1.87980 D1 -0.06283 -0.00071 0.00000 0.00000 0.00000 -0.06283 D2 -2.20123 -0.00035 0.00153 0.00098 0.00251 -2.19872 D3 2.06035 -0.00031 0.00151 0.00128 0.00279 2.06313 D4 2.01875 -0.00028 0.00208 -0.00030 0.00179 2.02054 D5 -0.11964 0.00008 0.00360 0.00068 0.00429 -0.11535 D6 -2.14126 0.00012 0.00359 0.00098 0.00457 -2.13668 D7 -2.16288 -0.00029 0.00211 -0.00023 0.00188 -2.16101 D8 1.98191 0.00007 0.00363 0.00075 0.00438 1.98629 D9 -0.03971 0.00011 0.00362 0.00105 0.00466 -0.03504 D10 1.04560 0.00015 0.00029 0.00102 0.00131 1.04690 D11 -3.13980 0.00014 0.00031 0.00103 0.00134 -3.13846 D12 -1.04117 0.00013 0.00031 0.00072 0.00103 -1.04014 D13 -3.09117 -0.00008 -0.00053 -0.00069 -0.00121 -3.09238 D14 -0.99338 -0.00010 -0.00051 -0.00068 -0.00118 -0.99456 D15 1.10524 -0.00010 -0.00051 -0.00098 -0.00149 1.10376 D16 -1.08894 -0.00004 -0.00056 -0.00009 -0.00065 -1.08959 D17 1.00885 -0.00005 -0.00054 -0.00008 -0.00062 1.00823 D18 3.10747 -0.00005 -0.00054 -0.00038 -0.00093 3.10655 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004670 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-1.115574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.023864 1.092672 1.060759 2 6 0 0.000229 0.004269 0.929955 3 6 0 1.419179 -0.605925 1.032011 4 6 0 2.521739 0.445725 1.200972 5 1 0 2.366730 1.035455 2.112885 6 1 0 3.513274 -0.017473 1.266909 7 1 0 2.535464 1.144481 0.355189 8 1 0 1.631893 -1.209038 0.140582 9 1 0 -0.456590 -0.186955 -0.047312 10 1 0 -0.677783 -0.400552 1.688756 11 1 0 1.464322 -1.302818 1.878395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096490 0.000000 3 C 2.198400 1.547957 0.000000 4 C 2.584102 2.574169 1.533021 0.000000 5 H 2.568904 2.839541 2.181804 1.096993 0.000000 6 H 3.667547 3.529234 2.187849 1.096376 1.771693 7 H 2.609339 2.838636 2.183598 1.097177 1.769139 8 H 2.954716 2.181180 1.097104 2.157428 3.076965 9 H 1.759574 1.095582 2.204310 3.290736 3.759238 10 H 1.765334 1.095153 2.206976 3.345304 3.392795 11 H 2.912357 2.179812 1.097299 2.152774 2.517309 6 7 8 9 10 6 H 0.000000 7 H 1.771294 0.000000 8 H 2.495603 2.530128 0.000000 9 H 4.185178 3.299563 2.332748 0.000000 10 H 4.229617 3.806637 2.895703 1.763089 0.000000 11 H 2.494841 3.075187 1.748391 2.939966 2.332094 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4318998 8.2450106 7.3137393 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9857911973 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000279 -0.000033 -0.000103 Rot= 1.000000 0.000051 0.000069 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139347003 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000104864 -0.000085855 0.000774050 2 6 0.000124642 0.000124007 -0.001193516 3 6 -0.000100388 -0.000065080 0.000980480 4 6 0.000065833 0.000045430 -0.000586600 5 1 0.000002615 -0.000006063 0.000005694 6 1 0.000010550 0.000002991 0.000007250 7 1 -0.000001402 -0.000011842 0.000007486 8 1 -0.000006462 0.000003225 -0.000002392 9 1 0.000014515 -0.000008559 0.000005622 10 1 0.000003481 0.000000152 0.000001761 11 1 -0.000008518 0.000001594 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193516 RMS 0.000320982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569683 RMS 0.000137049 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.12D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.3673D+00 3.3724D-02 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.01195 0.04090 0.04180 0.04859 Eigenvalues --- 0.05032 0.05104 0.07498 0.10981 0.12365 Eigenvalues --- 0.13028 0.13960 0.15148 0.16059 0.16462 Eigenvalues --- 0.21984 0.28695 0.30762 0.33320 0.33397 Eigenvalues --- 0.33518 0.33664 0.33869 0.34116 0.34403 Eigenvalues --- 0.346341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71391429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02073 -0.02073 Iteration 1 RMS(Cart)= 0.00013856 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07207 0.00001 0.00001 0.00001 0.00002 2.07208 R2 2.92522 0.00000 -0.00001 0.00002 0.00002 2.92523 R3 2.07035 -0.00001 -0.00000 -0.00002 -0.00003 2.07032 R4 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 R5 2.89699 0.00001 0.00000 0.00003 0.00003 2.89702 R6 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 R7 2.07359 -0.00000 -0.00000 -0.00000 -0.00000 2.07359 R8 2.07302 0.00000 -0.00000 0.00001 0.00000 2.07302 R9 2.07185 0.00001 0.00000 0.00002 0.00002 2.07188 R10 2.07336 -0.00001 -0.00000 -0.00004 -0.00004 2.07332 A1 1.94299 0.00002 0.00002 0.00012 0.00013 1.94313 A2 1.86361 0.00021 0.00003 0.00004 0.00007 1.86368 A3 1.87299 -0.00021 -0.00003 -0.00001 -0.00004 1.87295 A4 1.95220 0.00009 -0.00001 -0.00012 -0.00013 1.95206 A5 1.95639 -0.00011 -0.00001 -0.00005 -0.00006 1.95634 A6 1.87065 0.00001 0.00002 0.00002 0.00004 1.87069 A7 1.97808 0.00003 0.00000 0.00016 0.00016 1.97824 A8 1.91863 -0.00001 -0.00003 -0.00008 -0.00011 1.91852 A9 1.91656 -0.00002 0.00001 -0.00010 -0.00009 1.91647 A10 1.90416 -0.00021 -0.00003 0.00001 -0.00001 1.90415 A11 1.89766 0.00020 0.00004 -0.00001 0.00003 1.89769 A12 1.84380 0.00001 0.00000 0.00001 0.00002 1.84381 A13 1.93775 -0.00001 0.00000 -0.00004 -0.00003 1.93772 A14 1.94684 0.00001 0.00000 0.00003 0.00003 1.94687 A15 1.94006 -0.00000 -0.00001 0.00000 -0.00000 1.94005 A16 1.88065 -0.00001 -0.00000 -0.00007 -0.00008 1.88057 A17 1.87571 0.00001 0.00001 0.00006 0.00007 1.87577 A18 1.87980 -0.00000 -0.00000 0.00002 0.00001 1.87982 D1 -0.06283 -0.00057 0.00000 0.00000 -0.00000 -0.06283 D2 -2.19872 -0.00031 0.00005 -0.00007 -0.00001 -2.19873 D3 2.06313 -0.00030 0.00006 0.00002 0.00008 2.06321 D4 2.02054 -0.00023 0.00004 0.00005 0.00008 2.02062 D5 -0.11535 0.00003 0.00009 -0.00002 0.00007 -0.11528 D6 -2.13668 0.00004 0.00009 0.00007 0.00016 -2.13652 D7 -2.16101 -0.00023 0.00004 -0.00004 -0.00000 -2.16101 D8 1.98629 0.00003 0.00009 -0.00011 -0.00002 1.98627 D9 -0.03504 0.00004 0.00010 -0.00002 0.00008 -0.03496 D10 1.04690 0.00010 0.00003 -0.00001 0.00002 1.04692 D11 -3.13846 0.00009 0.00003 -0.00011 -0.00008 -3.13854 D12 -1.04014 0.00010 0.00002 -0.00007 -0.00004 -1.04019 D13 -3.09238 -0.00005 -0.00003 0.00000 -0.00002 -3.09240 D14 -0.99456 -0.00005 -0.00002 -0.00010 -0.00012 -0.99468 D15 1.10376 -0.00005 -0.00003 -0.00005 -0.00008 1.10367 D16 -1.08959 -0.00004 -0.00001 0.00002 0.00000 -1.08959 D17 1.00823 -0.00005 -0.00001 -0.00008 -0.00010 1.00814 D18 3.10655 -0.00005 -0.00002 -0.00004 -0.00006 3.10649 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.080873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.548 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(3,4) 1.533 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.097 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3253 -DE/DX = 0.0 ! ! A2 A(1,2,9) 106.7773 -DE/DX = 0.0002 ! ! A3 A(1,2,10) 107.3141 -DE/DX = -0.0002 ! ! A4 A(3,2,9) 111.8527 -DE/DX = 0.0001 ! ! A5 A(3,2,10) 112.0932 -DE/DX = -0.0001 ! ! A6 A(9,2,10) 107.1806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3358 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.9292 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8108 -DE/DX = 0.0 ! ! A10 A(4,3,8) 109.1003 -DE/DX = -0.0002 ! ! A11 A(4,3,11) 108.728 -DE/DX = 0.0002 ! ! A12 A(8,3,11) 105.6418 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0251 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5455 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.157 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7533 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4702 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7047 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.6 -DE/DX = -0.0006 ! ! D2 D(1,2,3,8) -125.9773 -DE/DX = -0.0003 ! ! D3 D(1,2,3,11) 118.2088 -DE/DX = -0.0003 ! ! D4 D(9,2,3,4) 115.7682 -DE/DX = -0.0002 ! ! D5 D(9,2,3,8) -6.6091 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -122.423 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -123.8167 -DE/DX = -0.0002 ! ! D8 D(10,2,3,8) 113.806 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) -2.0078 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.9831 -DE/DX = 0.0001 ! ! D11 D(2,3,4,6) -179.8205 -DE/DX = 0.0001 ! ! D12 D(2,3,4,7) -59.5959 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) -177.1804 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -56.984 -DE/DX = -0.0001 ! ! D15 D(8,3,4,7) 63.2406 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.4289 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.7675 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.9921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592995 RMS(Int)= 0.00731027 Iteration 2 RMS(Cart)= 0.00005651 RMS(Int)= 0.00731010 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00731010 Iteration 1 RMS(Cart)= 0.00369195 RMS(Int)= 0.00455151 Iteration 2 RMS(Cart)= 0.00229877 RMS(Int)= 0.00505797 Iteration 3 RMS(Cart)= 0.00143127 RMS(Int)= 0.00579060 Iteration 4 RMS(Cart)= 0.00089112 RMS(Int)= 0.00635500 Iteration 5 RMS(Cart)= 0.00055481 RMS(Int)= 0.00673742 Iteration 6 RMS(Cart)= 0.00034542 RMS(Int)= 0.00698546 Iteration 7 RMS(Cart)= 0.00021506 RMS(Int)= 0.00714331 Iteration 8 RMS(Cart)= 0.00013390 RMS(Int)= 0.00724282 Iteration 9 RMS(Cart)= 0.00008336 RMS(Int)= 0.00730523 Iteration 10 RMS(Cart)= 0.00005190 RMS(Int)= 0.00734426 Iteration 11 RMS(Cart)= 0.00003231 RMS(Int)= 0.00736863 Iteration 12 RMS(Cart)= 0.00002012 RMS(Int)= 0.00738382 Iteration 13 RMS(Cart)= 0.00001253 RMS(Int)= 0.00739329 Iteration 14 RMS(Cart)= 0.00000780 RMS(Int)= 0.00739919 Iteration 15 RMS(Cart)= 0.00000486 RMS(Int)= 0.00740286 Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.00740515 Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.00740658 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00740747 Iteration 19 RMS(Cart)= 0.00000073 RMS(Int)= 0.00740802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.027711 1.096183 1.025395 2 6 0 -0.000442 0.003533 0.937089 3 6 0 1.420278 -0.605327 1.021220 4 6 0 2.521226 0.445416 1.205818 5 1 0 2.362924 1.024129 2.124210 6 1 0 3.513080 -0.017481 1.269242 7 1 0 2.536678 1.154105 0.368389 8 1 0 1.618385 -1.214483 0.130524 9 1 0 -0.459987 -0.198651 -0.036677 10 1 0 -0.677158 -0.391329 1.702273 11 1 0 1.479626 -1.296256 1.871619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096574 0.000000 3 C 2.198726 1.547977 0.000000 4 C 2.583344 2.574157 1.533044 0.000000 5 H 2.581822 2.834849 2.181810 1.097002 0.000000 6 H 3.667084 3.529249 2.187898 1.096390 1.771661 7 H 2.594210 2.843274 2.183606 1.097163 1.769178 8 H 2.944523 2.180530 1.097113 2.174084 3.088771 9 H 1.744260 1.095573 2.195433 3.293364 3.759448 10 H 1.779803 1.095157 2.215596 3.343093 3.379889 11 H 2.923682 2.180229 1.097307 2.135800 2.495637 6 7 8 9 10 6 H 0.000000 7 H 1.771302 0.000000 8 H 2.513833 2.551480 0.000000 9 H 4.186108 3.312707 2.319375 0.000000 10 H 4.229110 3.807408 2.901292 1.763019 0.000000 11 H 2.476501 3.062895 1.748529 2.934012 2.345056 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4331138 8.2452659 7.3135889 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9864263748 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.01D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= -0.001905 0.005201 0.002920 Rot= 0.999999 -0.001604 -0.000464 -0.000208 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139069324 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000337684 -0.000299594 0.003358044 2 6 0.000574189 0.000616416 -0.005712100 3 6 -0.000541365 -0.000386455 0.005480099 4 6 0.000349029 0.000253901 -0.003073538 5 1 -0.000285444 -0.000291836 -0.000078315 6 1 0.000006534 0.000005168 -0.000036794 7 1 0.000293126 0.000288562 0.000029434 8 1 0.001372788 0.001246403 -0.000076558 9 1 -0.000914831 -0.001291188 0.000061739 10 1 0.000795239 0.001147688 0.000525693 11 1 -0.001311581 -0.001289066 -0.000477702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005712100 RMS 0.001714970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768254 RMS 0.000836274 Search for a local minimum. Step number 1 out of a maximum of 56 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.01195 0.04081 0.04191 0.04858 Eigenvalues --- 0.05034 0.05111 0.07501 0.10977 0.12375 Eigenvalues --- 0.13029 0.13964 0.15126 0.16056 0.16473 Eigenvalues --- 0.21975 0.28702 0.30745 0.33322 0.33397 Eigenvalues --- 0.33519 0.33666 0.33868 0.34116 0.34403 Eigenvalues --- 0.346341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.37901951D-04 EMin= 2.89941493D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02034110 RMS(Int)= 0.00042060 Iteration 2 RMS(Cart)= 0.00042343 RMS(Int)= 0.00009738 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009738 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07222 -0.00004 0.00000 -0.00013 -0.00013 2.07209 R2 2.92525 0.00006 0.00000 0.00103 0.00103 2.92628 R3 2.07033 0.00057 0.00000 -0.00060 -0.00060 2.06973 R4 2.06955 -0.00054 0.00000 0.00020 0.00020 2.06974 R5 2.89703 0.00006 0.00000 0.00021 0.00021 2.89724 R6 2.07324 -0.00038 0.00000 0.00000 0.00000 2.07324 R7 2.07361 0.00037 0.00000 -0.00023 -0.00023 2.07338 R8 2.07303 -0.00018 0.00000 0.00017 0.00017 2.07320 R9 2.07188 0.00000 0.00000 0.00020 0.00020 2.07207 R10 2.07334 0.00017 0.00000 -0.00049 -0.00049 2.07285 A1 1.94333 0.00003 0.00000 0.00084 0.00057 1.94390 A2 1.84028 0.00125 0.00000 0.02694 0.02669 1.86697 A3 1.89532 -0.00116 0.00000 -0.02567 -0.02592 1.86940 A4 1.93981 0.00090 0.00000 0.01340 0.01330 1.95311 A5 1.96853 -0.00088 0.00000 -0.01369 -0.01379 1.95474 A6 1.87055 -0.00003 0.00000 0.00010 0.00017 1.87072 A7 1.97803 0.00005 0.00000 0.00186 0.00171 1.97974 A8 1.91770 0.00097 0.00000 0.00002 -0.00012 1.91758 A9 1.91710 -0.00095 0.00000 -0.00065 -0.00084 1.91626 A10 1.92691 -0.00198 0.00000 -0.02495 -0.02492 1.90200 A11 1.87487 0.00195 0.00000 0.02441 0.02442 1.89929 A12 1.84398 -0.00004 0.00000 -0.00023 -0.00006 1.84393 A13 1.93773 -0.00066 0.00000 0.00056 0.00056 1.93828 A14 1.94686 0.00000 0.00000 0.00030 0.00030 1.94716 A15 1.94006 0.00066 0.00000 -0.00092 -0.00092 1.93913 A16 1.88057 0.00023 0.00000 -0.00095 -0.00095 1.87962 A17 1.87578 0.00000 0.00000 0.00047 0.00047 1.87624 A18 1.87982 -0.00023 0.00000 0.00055 0.00055 1.88037 D1 -0.00000 -0.00277 0.00000 0.00000 0.00000 -0.00000 D2 -2.16480 -0.00096 0.00000 0.03131 0.03133 -2.13347 D3 2.09704 -0.00092 0.00000 0.03196 0.03195 2.12899 D4 2.04608 -0.00061 0.00000 0.04271 0.04280 2.08887 D5 -0.11872 0.00120 0.00000 0.07402 0.07412 -0.04460 D6 -2.14006 0.00123 0.00000 0.07467 0.07474 -2.06532 D7 -2.13591 -0.00063 0.00000 0.04290 0.04281 -2.09310 D8 1.98248 0.00119 0.00000 0.07421 0.07414 2.05662 D9 -0.03886 0.00122 0.00000 0.07486 0.07476 0.03590 D10 1.03642 0.00019 0.00000 0.00711 0.00712 1.04354 D11 3.13414 0.00004 0.00000 0.00649 0.00650 3.14064 D12 -1.05069 0.00019 0.00000 0.00677 0.00678 -1.04392 D13 -3.08700 -0.00001 0.00000 -0.01064 -0.01054 -3.09754 D14 -0.98928 -0.00017 0.00000 -0.01126 -0.01116 -1.00044 D15 1.10908 -0.00001 0.00000 -0.01098 -0.01089 1.09819 D16 -1.08449 -0.00000 0.00000 -0.01029 -0.01039 -1.09488 D17 1.01324 -0.00016 0.00000 -0.01091 -0.01101 1.00222 D18 3.11159 -0.00000 0.00000 -0.01063 -0.01074 3.10085 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.061411 0.001800 NO RMS Displacement 0.020334 0.001200 NO Predicted change in Energy=-2.259567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.026736 1.097486 1.010397 2 6 0 -0.000400 0.004512 0.926762 3 6 0 1.420126 -0.604395 1.022961 4 6 0 2.521907 0.445158 1.210266 5 1 0 2.363219 1.023575 2.128884 6 1 0 3.513364 -0.018580 1.275516 7 1 0 2.538846 1.153720 0.373095 8 1 0 1.636057 -1.191345 0.121561 9 1 0 -0.482165 -0.231148 -0.028199 10 1 0 -0.659014 -0.363157 1.720893 11 1 0 1.463645 -1.315986 1.856965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096504 0.000000 3 C 2.199565 1.548521 0.000000 4 C 2.586766 2.576156 1.533156 0.000000 5 H 2.591453 2.840824 2.182378 1.097091 0.000000 6 H 3.670486 3.531105 2.188289 1.096493 1.771203 7 H 2.592299 2.841654 2.182848 1.096905 1.769343 8 H 2.935760 2.180921 1.097114 2.155957 3.076358 9 H 1.761514 1.095255 2.205212 3.318981 3.784647 10 H 1.763104 1.095261 2.206383 3.321502 3.350131 11 H 2.933638 2.180005 1.097187 2.154012 2.521253 6 7 8 9 10 6 H 0.000000 7 H 1.771535 0.000000 8 H 2.496251 2.525396 0.000000 9 H 4.208220 3.347448 2.330509 0.000000 10 H 4.210206 3.787319 2.917380 1.762959 0.000000 11 H 2.494533 3.075284 1.748396 2.918372 2.330683 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4607849 8.2336086 7.3067445 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9687631094 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.005011 0.000433 -0.007455 Rot= 0.999999 0.000217 0.001199 0.000142 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2675112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -119.139298247 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000047977 -0.000016801 0.000154687 2 6 0.000265813 0.000057110 -0.000307954 3 6 -0.000124461 -0.000047882 0.000377055 4 6 -0.000099314 -0.000034087 0.000017418 5 1 -0.000011869 0.000047240 -0.000045687 6 1 -0.000085408 -0.000022071 -0.000055195 7 1 0.000016887 0.000092517 -0.000061290 8 1 0.000045305 0.000040335 -0.000034876 9 1 -0.000090046 -0.000051996 -0.000041474 10 1 0.000021800 0.000033149 0.000048044 11 1 0.000013317 -0.000097514 -0.000050727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377055 RMS 0.000113885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294322 RMS 0.000081926 Search for a local minimum. Step number 2 out of a maximum of 56 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.26D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.3673D+00 5.3369D-01 Trust test= 1.01D+00 RLast= 1.78D-01 DXMaxT set to 8.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01169 0.04107 0.04179 0.04860 Eigenvalues --- 0.05033 0.05103 0.07500 0.10989 0.12363 Eigenvalues --- 0.13027 0.13960 0.15157 0.16010 0.16528 Eigenvalues --- 0.21996 0.28695 0.30808 0.33316 0.33396 Eigenvalues --- 0.33514 0.33658 0.33845 0.34116 0.34401 Eigenvalues --- 0.346381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33684660D-06 EMin= 2.90022214D-03 Quartic linear search produced a step of 0.04829. Iteration 1 RMS(Cart)= 0.00147164 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07209 -0.00000 -0.00001 -0.00003 -0.00003 2.07206 R2 2.92628 -0.00021 0.00005 -0.00068 -0.00063 2.92565 R3 2.06973 0.00009 -0.00003 0.00018 0.00015 2.06988 R4 2.06974 0.00001 0.00001 0.00014 0.00015 2.06989 R5 2.89724 -0.00009 0.00001 -0.00020 -0.00019 2.89706 R6 2.07324 0.00002 0.00000 0.00013 0.00013 2.07337 R7 2.07338 0.00003 -0.00001 -0.00001 -0.00002 2.07337 R8 2.07320 -0.00001 0.00001 -0.00001 -0.00000 2.07320 R9 2.07207 -0.00007 0.00001 -0.00020 -0.00019 2.07189 R10 2.07285 0.00011 -0.00002 0.00030 0.00027 2.07312 A1 1.94390 -0.00010 0.00003 -0.00060 -0.00058 1.94332 A2 1.86697 0.00007 0.00129 0.00002 0.00129 1.86826 A3 1.86940 -0.00001 -0.00125 0.00011 -0.00116 1.86824 A4 1.95311 0.00010 0.00064 0.00036 0.00100 1.95411 A5 1.95474 -0.00004 -0.00067 0.00025 -0.00042 1.95433 A6 1.87072 -0.00001 0.00001 -0.00015 -0.00014 1.87059 A7 1.97974 -0.00029 0.00008 -0.00140 -0.00132 1.97842 A8 1.91758 0.00010 -0.00001 -0.00006 -0.00007 1.91751 A9 1.91626 0.00011 -0.00004 0.00130 0.00125 1.91751 A10 1.90200 0.00002 -0.00120 -0.00000 -0.00120 1.90079 A11 1.89929 0.00015 0.00118 0.00039 0.00157 1.90086 A12 1.84393 -0.00006 -0.00000 -0.00015 -0.00014 1.84378 A13 1.93828 0.00005 0.00003 0.00054 0.00057 1.93885 A14 1.94716 -0.00010 0.00001 -0.00030 -0.00028 1.94688 A15 1.93913 0.00004 -0.00004 -0.00020 -0.00025 1.93888 A16 1.87962 0.00005 -0.00005 0.00051 0.00047 1.88009 A17 1.87624 -0.00005 0.00002 -0.00046 -0.00044 1.87580 A18 1.88037 0.00001 0.00003 -0.00010 -0.00007 1.88029 D1 -0.00000 -0.00014 0.00000 0.00000 0.00000 -0.00000 D2 -2.13347 -0.00002 0.00151 0.00102 0.00254 -2.13094 D3 2.12899 -0.00007 0.00154 0.00049 0.00203 2.13102 D4 2.08887 -0.00005 0.00207 -0.00014 0.00193 2.09080 D5 -0.04460 0.00007 0.00358 0.00088 0.00447 -0.04013 D6 -2.06532 0.00003 0.00361 0.00035 0.00396 -2.06136 D7 -2.09310 -0.00002 0.00207 0.00010 0.00217 -2.09093 D8 2.05662 0.00009 0.00358 0.00112 0.00470 2.06132 D9 0.03590 0.00005 0.00361 0.00059 0.00420 0.04009 D10 1.04354 0.00003 0.00034 -0.00006 0.00029 1.04383 D11 3.14064 0.00006 0.00031 0.00076 0.00108 -3.14147 D12 -1.04392 0.00003 0.00033 0.00030 0.00062 -1.04329 D13 -3.09754 -0.00004 -0.00051 -0.00109 -0.00160 -3.09913 D14 -1.00044 -0.00001 -0.00054 -0.00027 -0.00080 -1.00124 D15 1.09819 -0.00004 -0.00053 -0.00074 -0.00126 1.09693 D16 -1.09488 -0.00002 -0.00050 -0.00106 -0.00157 -1.09645 D17 1.00222 0.00001 -0.00053 -0.00024 -0.00078 1.00145 D18 3.10085 -0.00002 -0.00052 -0.00071 -0.00123 3.09962 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004265 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-1.153936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.028860 1.097555 1.009597 2 6 0 0.000353 0.004608 0.926316 3 6 0 1.420096 -0.605135 1.023371 4 6 0 2.521072 0.445111 1.210721 5 1 0 2.362208 1.024045 2.128983 6 1 0 3.512664 -0.018154 1.275624 7 1 0 2.537423 1.153585 0.373276 8 1 0 1.636951 -1.190476 0.121064 9 1 0 -0.482828 -0.232170 -0.027743 10 1 0 -0.657956 -0.360900 1.721804 11 1 0 1.463479 -1.318228 1.856088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096486 0.000000 3 C 2.198837 1.548185 0.000000 4 C 2.584038 2.574675 1.533057 0.000000 5 H 2.589004 2.839722 2.182700 1.097090 0.000000 6 H 3.667761 3.529712 2.187926 1.096395 1.771425 7 H 2.588617 2.839494 2.182692 1.097050 1.769177 8 H 2.934372 2.180621 1.097182 2.155033 3.076010 9 H 1.762404 1.095333 2.205689 3.319023 3.784676 10 H 1.762398 1.095339 2.205846 3.319198 3.347426 11 H 2.934397 2.180621 1.097178 2.155078 2.523574 6 7 8 9 10 6 H 0.000000 7 H 1.771525 0.000000 8 H 2.495125 2.523705 0.000000 9 H 4.208150 3.347096 2.331085 0.000000 10 H 4.208399 3.784527 2.918417 1.762996 0.000000 11 H 2.495253 3.076028 1.748348 2.918296 2.331308 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4368462 8.2419458 7.3117682 Standard basis: 6-31G(d) (6D, 7F) 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.9804414662 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 6.02D-03 NBF= 61 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61831/Gau-463061.chk" B after Tr= 0.000318 -0.000383 -0.000298 Rot= 1.000000 0.000032 0.000090 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2675112. 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(RB3LYP) = -119.139299452 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010286 -0.000000084 0.000001259 2 6 0.000016170 -0.000015331 -0.000009233 3 6 -0.000010308 0.000008847 0.000001612 4 6 -0.000012758 -0.000004847 0.000035211 5 1 -0.000002247 0.000002340 -0.000011055 6 1 -0.000001878 -0.000000181 -0.000010534 7 1 0.000003569 0.000006684 -0.000010340 8 1 -0.000000378 -0.000002728 0.000001555 9 1 -0.000012684 0.000007652 -0.000004368 10 1 0.000003415 -0.000000959 0.000004357 11 1 0.000006813 -0.000001393 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035211 RMS 0.000009605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023465 RMS 0.000007560 Search for a local minimum. Step number 3 out of a maximum of 56 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-06 DEPred=-1.15D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.3673D+00 3.2671D-02 Trust test= 1.04D+00 RLast= 1.09D-02 DXMaxT set to 8.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00289 0.01195 0.04117 0.04179 0.04862 Eigenvalues --- 0.04994 0.05100 0.07475 0.10990 0.12361 Eigenvalues --- 0.13016 0.13959 0.15173 0.15824 0.16382 Eigenvalues --- 0.21729 0.28672 0.30362 0.33281 0.33392 Eigenvalues --- 0.33456 0.33636 0.33831 0.34116 0.34397 Eigenvalues --- 0.346231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21478371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01910 -0.01910 Iteration 1 RMS(Cart)= 0.00012996 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07206 0.00000 -0.00000 0.00001 0.00001 2.07206 R2 2.92565 -0.00002 -0.00001 -0.00006 -0.00007 2.92558 R3 2.06988 0.00001 0.00000 0.00002 0.00002 2.06990 R4 2.06989 0.00000 0.00000 0.00000 0.00001 2.06990 R5 2.89706 -0.00001 -0.00000 -0.00001 -0.00001 2.89704 R6 2.07337 0.00000 0.00000 -0.00000 0.00000 2.07337 R7 2.07337 0.00000 -0.00000 0.00001 0.00001 2.07337 R8 2.07320 -0.00001 -0.00000 -0.00003 -0.00003 2.07317 R9 2.07189 -0.00000 -0.00000 -0.00000 -0.00001 2.07188 R10 2.07312 0.00001 0.00001 0.00004 0.00004 2.07316 A1 1.94332 -0.00002 -0.00001 -0.00013 -0.00014 1.94319 A2 1.86826 -0.00000 0.00002 -0.00004 -0.00002 1.86824 A3 1.86824 0.00001 -0.00002 0.00001 -0.00001 1.86824 A4 1.95411 0.00002 0.00002 0.00016 0.00018 1.95429 A5 1.95433 -0.00001 -0.00001 -0.00002 -0.00003 1.95429 A6 1.87059 -0.00000 -0.00000 0.00002 0.00001 1.87060 A7 1.97842 -0.00002 -0.00003 -0.00007 -0.00009 1.97833 A8 1.91751 0.00001 -0.00000 0.00006 0.00006 1.91757 A9 1.91751 0.00001 0.00002 0.00003 0.00005 1.91757 A10 1.90079 0.00001 -0.00002 0.00005 0.00002 1.90081 A11 1.90086 0.00000 0.00003 -0.00005 -0.00002 1.90084 A12 1.84378 -0.00000 -0.00000 -0.00002 -0.00002 1.84376 A13 1.93885 0.00000 0.00001 0.00003 0.00004 1.93889 A14 1.94688 -0.00000 -0.00001 0.00000 -0.00000 1.94687 A15 1.93888 0.00000 -0.00000 -0.00002 -0.00002 1.93886 A16 1.88009 0.00001 0.00001 0.00009 0.00009 1.88018 A17 1.87580 -0.00000 -0.00001 -0.00002 -0.00003 1.87577 A18 1.88029 -0.00000 -0.00000 -0.00008 -0.00008 1.88022 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 -2.13094 -0.00000 0.00005 -0.00006 -0.00001 -2.13095 D3 2.13102 -0.00001 0.00004 -0.00009 -0.00005 2.13097 D4 2.09080 -0.00000 0.00004 -0.00003 0.00000 2.09081 D5 -0.04013 -0.00000 0.00009 -0.00009 -0.00000 -0.04014 D6 -2.06136 -0.00001 0.00008 -0.00012 -0.00005 -2.06140 D7 -2.09093 0.00001 0.00004 0.00009 0.00013 -2.09080 D8 2.06132 0.00001 0.00009 0.00003 0.00012 2.06144 D9 0.04009 0.00000 0.00008 -0.00000 0.00008 0.04017 D10 1.04383 -0.00000 0.00001 -0.00022 -0.00022 1.04361 D11 -3.14147 0.00000 0.00002 -0.00009 -0.00007 -3.14154 D12 -1.04329 -0.00000 0.00001 -0.00020 -0.00019 -1.04348 D13 -3.09913 -0.00000 -0.00003 -0.00016 -0.00019 -3.09932 D14 -1.00124 0.00000 -0.00002 -0.00003 -0.00005 -1.00129 D15 1.09693 -0.00000 -0.00002 -0.00014 -0.00016 1.09677 D16 -1.09645 -0.00000 -0.00003 -0.00018 -0.00021 -1.09666 D17 1.00145 0.00000 -0.00001 -0.00005 -0.00007 1.00138 D18 3.09962 -0.00000 -0.00002 -0.00016 -0.00018 3.09944 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-8.775203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R3 R(2,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(2,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3442 -DE/DX = 0.0 ! ! A2 A(1,2,9) 107.0435 -DE/DX = 0.0 ! ! A3 A(1,2,10) 107.0425 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.9623 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9746 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.1768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3551 -DE/DX = 0.0 ! ! A8 A(2,3,8) 109.8652 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9074 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9111 -DE/DX = 0.0 ! ! A12 A(8,3,11) 105.641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0882 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.5479 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.0899 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7212 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.4757 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.7329 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) -122.0938 -DE/DX = 0.0 ! ! D3 D(1,2,3,11) 122.0987 -DE/DX = 0.0 ! ! D4 D(9,2,3,4) 119.7943 -DE/DX = 0.0 ! ! D5 D(9,2,3,8) -2.2994 -DE/DX = 0.0 ! ! D6 D(9,2,3,11) -118.107 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -119.8015 -DE/DX = 0.0 ! ! D8 D(10,2,3,8) 118.1047 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 2.2972 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 59.807 -DE/DX = 0.0 ! ! D11 D(2,3,4,6) -179.9927 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -59.7763 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -177.5674 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -57.367 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 62.8494 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -62.8217 -DE/DX = 0.0 ! ! D17 D(11,3,4,6) 57.3786 -DE/DX = 0.0 ! ! D18 D(11,3,4,7) 177.595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -119.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.139298 -0.139346 -0.139487 -0.139714 -0.140017 R1 1.096490 1.096487 1.096513 1.096548 1.096525 R2 1.548098 1.547979 1.547488 1.546631 1.545819 R3 1.095331 1.095148 1.095065 1.094892 1.094831 R4 1.095368 1.095575 1.095730 1.096075 1.096372 R5 1.533151 1.533190 1.533150 1.532972 1.532880 R6 1.097162 1.097286 1.097435 1.097601 1.097755 R7 1.097148 1.097099 1.097048 1.097048 1.097060 R8 1.097058 1.097149 1.097263 1.097298 1.097311 R9 1.096384 1.096392 1.096377 1.096371 1.096390 R10 1.097057 1.096988 1.096884 1.096870 1.096881 A1 111.335052 111.330828 111.319222 111.312242 111.269614 A2 107.052463 107.317407 107.582547 107.838524 108.039199 A3 107.031379 106.775456 106.537538 106.330079 106.158740 A4 111.977322 112.099930 112.203826 112.274025 112.355658 A5 111.970453 111.838311 111.699595 111.569885 111.471420 A6 107.177087 107.181295 107.199754 107.216867 107.244504 A7 113.340205 113.351789 113.338577 113.313915 113.288478 A8 109.868544 109.800341 109.734619 109.664707 109.606631 A9 109.870424 109.922635 109.961530 109.992430 109.988554 A10 108.904185 108.723558 108.570632 108.432474 108.364878 A11 108.910372 109.106320 109.284170 109.474312 109.611650 A12 105.653231 105.640131 105.656057 105.668424 105.688112 A13 111.087162 111.160758 111.232530 111.283291 111.316655 A14 111.546226 111.553837 111.548487 111.547005 111.568680 A15 111.077855 111.028568 110.960450 110.903483 110.856407 A16 107.733212 107.701645 107.681356 107.664793 107.657386 A17 107.480465 107.469007 107.470296 107.475545 107.475989 A18 107.731872 107.740981 107.761823 107.781335 107.779688 D1 0.000135 3.600125 7.200049 10.800043 14.400251 D2 -122.081581 -118.206306 -114.352312 -110.507237 -106.761234 D3 122.091234 125.991611 129.841906 133.694645 137.452556 D4 119.809835 123.829450 127.833130 131.806483 135.692434 D5 -2.271881 2.023019 6.280769 10.499203 14.530949 D6 -118.099066 -113.779064 -109.525013 -105.298915 -101.255261 D7 -119.777996 -115.759876 -111.757485 -107.804657 -103.895802 D8 118.140288 122.433693 126.690154 130.888063 134.942713 D9 2.313104 6.631610 10.884373 15.089945 19.156503 D10 59.777717 59.648300 59.430166 59.243509 59.077967 D11 179.991430 179.877256 179.678721 179.504703 179.367371 D12 -59.802901 -59.933933 -60.155948 -60.344902 -60.501722 D13 -177.604793 -177.945559 -178.367408 -178.759030 -179.063634 D14 -57.391080 -57.716603 -58.118853 -58.497837 -58.774230 D15 62.814588 62.472208 62.046478 61.652559 61.356677 D16 -62.846715 -63.195259 -63.586014 -63.936874 -64.182048 D17 57.366997 57.033697 56.662541 56.324320 56.107355 D18 177.572666 177.222508 176.827871 176.474715 176.238262 6 7 8 9 10 Eigenvalues -- -0.140385 -0.140802 -0.141252 -0.141717 -0.142181 R1 1.096693 1.096764 1.096842 1.096923 1.097003 R2 1.544437 1.542950 1.541390 1.539820 1.538296 R3 1.094770 1.094775 1.094822 1.094900 1.095004 R4 1.096537 1.096761 1.096972 1.097152 1.097294 R5 1.532832 1.532766 1.532678 1.532581 1.532482 R6 1.097896 1.098076 1.098246 1.098396 1.098523 R7 1.097103 1.097186 1.097295 1.097423 1.097564 R8 1.097418 1.097470 1.097503 1.097524 1.097531 R9 1.096331 1.096310 1.096284 1.096259 1.096236 R10 1.096783 1.096748 1.096737 1.096742 1.096761 A1 111.247842 111.217117 111.186445 111.155342 111.125655 A2 108.240831 108.410981 108.538799 108.621026 108.655898 A3 106.049880 105.973563 105.944714 105.965470 106.033144 A4 112.368159 112.377476 112.366097 112.333672 112.281899 A5 111.336224 111.218293 111.118620 111.037847 110.977202 A6 107.300662 107.350479 107.399374 107.449230 107.499547 A7 113.252835 113.218894 113.179084 113.137183 113.095880 A8 109.533933 109.473557 109.420226 109.376660 109.343543 A9 109.997529 109.982419 109.953566 109.913152 109.862979 A10 108.272687 108.226175 108.222420 108.255173 108.320545 A11 109.768809 109.894740 109.990578 110.053134 110.081710 A12 105.725313 105.758535 105.792991 105.829263 105.866470 A13 111.372871 111.407969 111.429074 111.437308 111.433153 A14 111.548600 111.542371 111.539509 111.537675 111.536256 A15 110.820866 110.793678 110.780285 110.779591 110.790903 A16 107.630899 107.617519 107.609447 107.605617 107.605972 A17 107.476222 107.477014 107.477210 107.476680 107.475556 A18 107.805521 107.816402 107.819171 107.817498 107.812185 D1 18.000335 21.600357 25.200360 28.800345 32.400314 D2 -102.967016 -99.241812 -95.572639 -91.955740 -88.388254 D3 141.238598 144.967039 148.641658 152.262688 155.832640 D4 139.546207 143.350755 147.085902 150.746687 154.333439 D5 18.578855 22.508586 26.312903 29.990602 33.544871 D6 -97.215530 -93.282564 -89.472800 -85.790970 -82.234235 D7 -100.056700 -96.264924 -92.545084 -88.899437 -85.326231 D8 138.975948 142.892907 146.681917 150.344479 153.885201 D9 23.181562 27.101757 30.896214 34.562906 38.106095 D10 58.968515 58.857711 58.777669 58.729264 58.716856 D11 179.249005 179.140964 179.063156 179.014264 178.998484 D12 -60.624896 -60.741729 -60.827005 -60.879709 -60.895509 D13 -179.354380 -179.596761 -179.772829 -179.880497 -179.915692 D14 -59.073890 -59.313507 -59.487342 -59.595497 -59.634064 D15 61.052210 60.803799 60.622497 60.510530 60.471943 D16 -64.395671 -64.557225 -64.643254 -64.655951 -64.594786 D17 55.884819 55.726029 55.642233 55.629049 55.686842 D18 176.010919 175.843335 175.752072 175.735076 175.792850 11 12 13 14 15 Eigenvalues -- -0.142628 -0.143043 -0.143411 -0.143722 -0.143966 R1 1.097077 1.097143 1.097198 1.097237 1.097258 R2 1.536865 1.535571 1.534445 1.533513 1.532792 R3 1.095131 1.095273 1.095428 1.095592 1.095758 R4 1.097397 1.097461 1.097486 1.097476 1.097433 R5 1.532385 1.532297 1.532221 1.532160 1.532118 R6 1.098621 1.098690 1.098728 1.098735 1.098715 R7 1.097711 1.097861 1.098009 1.098152 1.098284 R8 1.097524 1.097504 1.097470 1.097425 1.097371 R9 1.096214 1.096195 1.096180 1.096169 1.096162 R10 1.096794 1.096839 1.096893 1.096955 1.097021 A1 111.099108 111.077372 111.062625 111.056765 111.060960 A2 108.645723 108.592460 108.498580 108.368876 108.208735 A3 106.142373 106.288403 106.465348 106.666012 106.883094 A4 112.213244 112.129745 112.034186 111.929590 111.818794 A5 110.937553 110.919279 110.920506 110.939306 110.974855 A6 107.547757 107.591897 107.631464 107.664952 107.690194 A7 113.057080 113.022850 112.995257 112.975497 112.964252 A8 109.320616 109.307413 109.303522 109.308646 109.322025 A9 109.805576 109.743084 109.677172 109.609639 109.542634 A10 108.414473 108.532754 108.670487 108.822696 108.984307 A11 110.077129 110.040746 109.974935 109.882628 109.767278 A12 105.903283 105.938350 105.970383 105.998308 106.021317 A13 111.417622 111.391968 111.357480 111.315452 111.267291 A14 111.535188 111.534517 111.534157 111.534077 111.534264 A15 110.813077 110.844701 110.884401 110.930857 110.982643 A16 107.610119 107.617709 107.628248 107.641093 107.655630 A17 107.473970 107.472028 107.469878 107.467664 107.465569 A18 107.803706 107.792423 107.778870 107.763607 107.747101 D1 36.000271 39.600219 43.200160 46.800096 50.400028 D2 -84.865987 -81.384604 -77.938997 -74.523521 -71.131787 D3 159.356041 162.837934 166.284296 169.701247 173.095396 D4 157.852378 161.309032 164.710500 168.066776 171.387847 D5 36.986120 40.324209 43.571344 46.743159 49.856032 D6 -78.791851 -75.453253 -72.205364 -69.032073 -65.916785 D7 -81.820243 -78.376838 -74.989022 -71.648081 -68.345505 D8 157.313499 160.638340 163.871822 167.028302 170.122679 D9 41.535527 44.860877 48.095114 51.253070 54.349863 D10 58.745129 58.814643 58.922227 59.063877 59.235782 D11 179.020657 179.081792 179.178923 179.308101 179.465697 D12 -60.869781 -60.801975 -60.695360 -60.554080 -60.382136 D13 -179.875722 -179.762159 -179.580633 -179.338016 -179.041941 D14 -59.600194 -59.495010 -59.323938 -59.093792 -58.812026 D15 60.509368 60.621223 60.801780 61.044027 61.340141 D16 -64.460545 -64.258201 -63.996607 -63.685366 -63.334283 D17 55.814983 56.008948 56.260089 56.558858 56.895631 D18 175.924545 176.125181 176.385806 176.696678 177.047799 16 17 18 19 20 Eigenvalues -- -0.144137 -0.144227 -0.144237 -0.144164 -0.144012 R1 1.097260 1.097241 1.097201 1.097142 1.097062 R2 1.532296 1.532032 1.532005 1.532215 1.532657 R3 1.095924 1.096086 1.096238 1.096375 1.096493 R4 1.097360 1.097265 1.097152 1.097025 1.096886 R5 1.532097 1.532098 1.532121 1.532165 1.532230 R6 1.098667 1.098595 1.098501 1.098390 1.098264 R7 1.098402 1.098505 1.098587 1.098647 1.098682 R8 1.097309 1.097242 1.097172 1.097102 1.097034 R9 1.096159 1.096161 1.096166 1.096174 1.096186 R10 1.097089 1.097158 1.097224 1.097285 1.097341 A1 111.075926 111.102667 111.141634 111.191572 111.251117 A2 108.022549 107.815892 107.595898 107.368219 107.138860 A3 107.109946 107.339971 107.565591 107.780943 107.980324 A4 111.704690 111.590711 111.480805 111.377907 111.284853 A5 111.025776 111.088384 111.158328 111.234273 111.314487 A6 107.706468 107.713477 107.711271 107.699587 107.678461 A7 112.961655 112.967011 112.979743 112.999871 113.026480 A8 109.343364 109.372988 109.410423 109.455033 109.506203 A9 109.477842 109.416476 109.360247 109.310663 109.269216 A10 109.150701 109.317530 109.479582 109.631954 109.770369 A11 109.632561 109.482535 109.321835 109.154504 108.984951 A12 106.038564 106.049350 106.053520 106.051022 106.041876 A13 111.214477 111.158256 111.099661 111.040766 110.983718 A14 111.534886 111.536239 111.538101 111.539878 111.541489 A15 111.037849 111.094578 111.151930 111.209004 111.263737 A16 107.671394 107.688103 107.705173 107.721853 107.737716 A17 107.463819 107.462472 107.461623 107.461084 107.460907 A18 107.729871 107.712515 107.695618 107.679502 107.664544 D1 53.999958 57.599887 61.199817 64.799747 68.399681 D2 -67.757963 -64.396447 -61.040015 -57.682083 -54.316184 D3 176.472839 179.839179 -176.798852 -173.435081 -170.063555 D4 174.681995 177.959419 -178.767911 -175.491905 -172.204251 D5 52.924073 55.963085 58.992258 62.026264 65.079884 D6 -62.845124 -59.801289 -56.766579 -53.726734 -50.667486 D7 -65.073001 -61.821013 -58.577856 -55.334722 -52.082519 D8 173.169078 176.182652 179.182312 -177.816553 -174.798384 D9 57.399880 60.418278 63.423476 66.430450 69.454246 D10 59.429672 59.630735 59.830249 60.019207 60.188748 D11 179.643983 179.828844 -179.988626 -179.817373 -179.665396 D12 -60.187772 -59.985428 -59.784021 -59.593100 -59.421652 D13 -178.703963 -178.341787 -177.968661 -177.597799 -177.242545 D14 -58.489652 -58.143678 -57.787536 -57.434379 -57.096689 D15 61.678593 62.042051 62.417070 62.789894 63.147055 D16 -62.956710 -62.571544 -62.192649 -61.833801 -61.508162 D17 57.257600 57.626565 57.988476 58.329619 58.637695 D18 177.425846 177.812294 178.193081 178.553893 178.881438 21 22 23 24 25 Eigenvalues -- -0.143784 -0.143489 -0.143133 -0.142730 -0.142291 R1 1.096963 1.096840 1.096709 1.096615 1.096426 R2 1.533322 1.534324 1.535471 1.536561 1.538007 R3 1.096590 1.096624 1.096643 1.096683 1.096630 R4 1.096741 1.096604 1.096444 1.096331 1.096230 R5 1.532309 1.532388 1.532515 1.532581 1.532692 R6 1.098128 1.097982 1.097813 1.097689 1.097556 R7 1.098692 1.098643 1.098589 1.098506 1.098416 R8 1.096971 1.096921 1.096862 1.096828 1.096805 R9 1.096200 1.096215 1.096228 1.096243 1.096273 R10 1.097388 1.097417 1.097448 1.097473 1.097469 A1 111.319039 111.382898 111.440192 111.546092 111.596988 A2 106.915754 106.746107 106.572533 106.390276 106.282148 A3 108.156574 108.269778 108.392999 108.451317 108.494981 A4 111.205662 111.165226 111.128328 111.102840 111.111653 A5 111.394680 111.459288 111.521856 111.608953 111.649223 A6 107.649001 107.608678 107.566746 107.507556 107.462736 A7 113.057561 113.089154 113.104457 113.187281 113.191451 A8 109.562864 109.615218 109.655778 109.740595 109.795299 A9 109.238004 109.237245 109.255798 109.227491 109.264486 A10 109.890458 109.954929 110.037051 110.055477 110.076679 A11 108.818480 108.688228 108.547759 108.419699 108.326764 A12 106.026413 106.003483 105.982839 105.941826 105.913676 A13 110.929795 110.888235 110.841047 110.817559 110.788526 A14 111.543086 111.544522 111.556199 111.535513 111.549294 A15 111.314394 111.349094 111.383685 111.421514 111.433994 A16 107.752337 107.766822 107.778657 107.787341 107.792057 A17 107.461143 107.461436 107.462552 107.460980 107.464551 A18 107.651436 107.642395 107.630347 107.630039 107.624615 D1 71.999761 75.599823 79.199934 82.799884 86.399786 D2 -50.934412 -47.478583 -44.025765 -40.571795 -37.043486 D3 -166.677354 -163.222856 -159.778436 -156.306712 -152.796251 D4 -168.893226 -165.491589 -162.096752 -158.673631 -155.170721 D5 68.172601 71.430004 74.677550 77.954690 81.386008 D6 -47.570341 -44.314268 -41.075121 -37.780227 -34.366757 D7 -48.808296 -45.441616 -42.082817 -38.693417 -35.214262 D8 -171.742470 -168.520022 -165.308515 -162.065097 -158.657533 D9 72.514589 75.735705 78.938814 82.199986 85.589702 D10 60.337908 60.494310 60.636215 60.605831 60.696470 D11 -179.533229 -179.385692 -179.252951 -179.302071 -179.215898 D12 -59.270418 -59.109644 -58.960548 -58.998261 -58.900989 D13 -176.909892 -176.615574 -176.349027 -176.196097 -176.015240 D14 -56.781029 -56.495576 -56.238193 -56.104000 -55.927608 D15 63.481782 63.780472 64.054211 64.199811 64.387302 D16 -61.221627 -60.992882 -60.785396 -60.743671 -60.637208 D17 58.907236 59.127116 59.325438 59.348427 59.450423 D18 179.170047 179.403164 179.617842 179.652237 179.765333 26 27 28 29 30 Eigenvalues -- -0.141831 -0.141366 -0.140912 -0.140487 -0.140106 R1 1.096281 1.096149 1.095980 1.095852 1.095731 R2 1.539441 1.541034 1.542465 1.543977 1.545277 R3 1.096582 1.096456 1.096344 1.096205 1.096020 R4 1.096135 1.096036 1.096044 1.095963 1.096040 R5 1.532763 1.532888 1.532886 1.533047 1.532944 R6 1.097431 1.097289 1.097230 1.097121 1.097094 R7 1.098292 1.098129 1.098025 1.097810 1.097692 R8 1.096782 1.096780 1.096795 1.096788 1.096870 R9 1.096287 1.096323 1.096341 1.096339 1.096371 R10 1.097471 1.097438 1.097428 1.097386 1.097342 A1 111.664110 111.733527 111.788032 111.834512 111.886056 A2 106.197743 106.146618 106.164398 106.207136 106.311859 A3 108.483560 108.447051 108.334281 108.217040 108.024615 A4 111.137750 111.189031 111.268077 111.347802 111.468705 A5 111.701849 111.703678 111.730153 111.714772 111.684140 A6 107.400885 107.357699 107.283088 107.241547 107.181215 A7 113.233078 113.240209 113.284527 113.295998 113.314489 A8 109.840575 109.914029 109.933604 109.970645 109.981829 A9 109.300622 109.350537 109.406947 109.479040 109.552304 A10 110.054030 109.992358 109.921683 109.783536 109.665671 A11 108.255180 108.216754 108.206651 108.243905 108.306513 A12 105.878485 105.844319 105.799120 105.778356 105.727387 A13 110.777105 110.773734 110.782128 110.811048 110.844576 A14 111.546712 111.552563 111.552104 111.543476 111.558652 A15 111.444869 111.427504 111.431248 111.382631 111.359685 A16 107.797930 107.795121 107.795125 107.795039 107.775070 A17 107.462728 107.472219 107.463034 107.473326 107.465138 A18 107.623878 107.632960 107.629728 107.649657 107.650383 D1 89.999842 93.599789 97.199835 100.799772 104.399828 D2 -33.477772 -29.857921 -26.212308 -22.468391 -18.736380 D3 -149.234236 -145.643178 -141.986477 -138.279909 -134.534894 D4 -151.615816 -148.000880 -144.289994 -140.551971 -136.703398 D5 84.906570 88.541410 92.297863 96.179866 100.160393 D6 -30.849893 -27.243847 -23.476306 -19.631652 -15.638120 D7 -31.684628 -28.088364 -24.400456 -20.671235 -16.837633 D8 -155.162242 -151.546074 -147.812599 -143.939398 -139.973841 D9 89.081294 92.668669 96.413232 100.249084 104.227645 D10 60.681300 60.692641 60.622811 60.538656 60.458898 D11 -179.233084 -179.223672 -179.288127 -179.358587 -179.430780 D12 -58.913413 -58.900338 -58.966657 -59.051003 -59.127634 D13 -175.958490 -175.892716 -175.958495 -176.090274 -176.230880 D14 -55.872873 -55.809030 -55.869433 -55.987516 -56.120557 D15 64.446797 64.514304 64.452037 64.320067 64.182589 D16 -60.674774 -60.704221 -60.867141 -61.076553 -61.305924 D17 59.410843 59.379465 59.221921 59.026204 58.804399 D18 179.730513 179.702800 179.543390 179.333788 179.107545 31 32 33 34 35 Eigenvalues -- -0.139786 -0.139539 -0.139375 -0.139302 -0.139324 R1 1.095571 1.095525 1.095413 1.095325 1.095380 R2 1.546414 1.547312 1.547884 1.548163 1.548039 R3 1.095845 1.095703 1.095500 1.095376 1.095280 R4 1.096081 1.096144 1.096318 1.096426 1.096627 R5 1.533127 1.532963 1.533144 1.532990 1.533105 R6 1.097055 1.097071 1.097086 1.097174 1.097223 R7 1.097534 1.097383 1.097282 1.097211 1.097116 R8 1.096859 1.096967 1.096979 1.097061 1.097117 R9 1.096357 1.096396 1.096369 1.096410 1.096384 R10 1.097283 1.097239 1.097145 1.097121 1.096991 A1 111.911199 111.944107 111.960374 111.960187 111.988032 A2 106.466257 106.635412 106.872025 107.110156 107.351096 A3 107.833075 107.598944 107.348484 107.119390 106.852420 A4 111.575678 111.705136 111.827256 111.937037 112.053797 A5 111.630318 111.564768 111.473222 111.370306 111.261691 A6 107.137991 107.101663 107.066189 107.048792 107.032001 A7 113.331848 113.333237 113.345202 113.354502 113.347603 A8 109.987268 109.965439 109.936881 109.885512 109.818926 A9 109.629355 109.705881 109.788579 109.847887 109.914120 A10 109.490781 109.319645 109.141966 108.952130 108.788434 A11 108.400439 108.546074 108.676612 108.864056 109.036884 A12 105.707687 105.676935 105.656775 105.641001 105.639283 A13 110.885292 110.955648 110.995057 111.083080 111.128830 A14 111.538904 111.561715 111.538968 111.551098 111.540150 A15 111.299631 111.242140 111.176950 111.111717 111.036157 A16 107.783099 107.747472 107.756838 107.727748 107.717623 A17 107.475972 107.465144 107.479453 107.467075 107.482529 A18 107.673151 107.681609 107.709576 107.713922 107.751916 D1 107.999864 111.599844 115.199927 118.800047 122.399801 D2 -14.925075 -11.087229 -7.243712 -3.366170 0.498933 D3 -130.747293 -126.903913 -123.067331 -119.175351 -115.307943 D4 -132.817519 -128.890720 -124.892084 -120.909510 -116.897026 D5 104.257542 108.422206 112.664277 116.924273 121.202107 D6 -11.564676 -7.394478 -3.159342 1.115092 5.395230 D7 -12.970381 -9.046212 -5.072186 -1.107673 2.888077 D8 -135.895320 -131.733285 -127.515825 -123.273890 -119.012790 D9 108.282463 112.450030 116.660556 120.916929 125.180333 D10 60.320917 60.182776 60.020300 59.839532 59.667399 D11 -179.544223 -179.664460 -179.803582 -179.953184 179.885602 D12 -59.266726 -59.400009 -59.563576 -59.743941 -59.915776 D13 -176.480462 -176.773382 -177.096011 -177.476263 -177.858272 D14 -56.345602 -56.620618 -56.919893 -57.268979 -57.640069 D15 63.931895 63.643833 63.320112 62.940264 62.558553 D16 -61.620424 -61.961663 -62.332257 -62.731826 -63.111153 D17 58.514436 58.191101 57.843861 57.475458 57.107050 D18 178.791933 178.455552 178.083867 177.684700 177.305672 36 37 38 39 40 Eigenvalues -- -0.139438 -0.139640 -0.139920 -0.140269 -0.140670 R1 1.095276 1.095316 1.095365 1.095389 1.095477 R2 1.547665 1.546875 1.545857 1.544625 1.543223 R3 1.095153 1.095149 1.095109 1.095174 1.095226 R4 1.096793 1.097007 1.097184 1.097385 1.097541 R5 1.532962 1.532988 1.532930 1.532891 1.532828 R6 1.097356 1.097480 1.097605 1.097773 1.097912 R7 1.097140 1.097131 1.097159 1.097245 1.097318 R8 1.097199 1.097236 1.097330 1.097355 1.097417 R9 1.096396 1.096385 1.096370 1.096354 1.096343 R10 1.096983 1.096896 1.096857 1.096818 1.096786 A1 111.966006 111.964203 111.949745 111.921250 111.895467 A2 107.626246 107.859813 108.091482 108.287014 108.452788 A3 106.648843 106.449827 106.287798 106.176474 106.097849 A4 112.130188 112.212087 112.258409 112.295551 112.294707 A5 111.129069 111.011956 110.879681 110.773034 110.675388 A6 107.038726 107.036237 107.066033 107.079210 107.119015 A7 113.351299 113.339976 113.319601 113.309884 113.278801 A8 109.746303 109.660301 109.578523 109.489689 109.407895 A9 109.961879 109.994106 110.025056 110.028572 110.034827 A10 108.628808 108.494838 108.389758 108.310789 108.267057 A11 109.218649 109.406819 109.561873 109.717094 109.834993 A12 105.636818 105.647662 105.669720 105.688411 105.723561 A13 111.207720 111.266197 111.319637 111.368681 111.403104 A14 111.546776 111.542193 111.542184 111.537582 111.535004 A15 110.984748 110.915261 110.874859 110.828332 110.803888 A16 107.696685 107.681556 107.661773 107.650236 107.635542 A17 107.467684 107.476479 107.468650 107.473494 107.469997 A18 107.751433 107.774362 107.788137 107.797079 107.807452 D1 126.000239 129.599860 133.200112 136.800096 140.400050 D2 4.355729 8.197907 12.005878 15.777298 19.512374 D3 -111.433733 -107.573542 -103.762768 -99.964759 -96.228604 D4 -112.901899 -108.941587 -105.016841 -101.155708 -97.358924 D5 125.453592 129.656460 133.788926 137.821494 141.753401 D6 9.664129 13.885012 18.020280 22.079436 26.012422 D7 6.852210 10.784016 14.686767 18.516183 22.295880 D8 -114.792300 -110.617937 -106.507467 -102.506614 -98.591795 D9 129.418238 133.610614 137.723887 141.751328 145.667226 D10 59.492708 59.335586 59.168756 59.047980 58.941763 D11 179.742641 179.603140 179.447705 179.342702 179.239606 D12 -60.089847 -60.250541 -60.415926 -60.544201 -60.652430 D13 -178.239370 -178.610535 -178.970357 -179.266755 -179.528118 D14 -57.989437 -58.342981 -58.691408 -58.972033 -59.230274 D15 62.178075 61.803338 61.444961 61.141064 60.877689 D16 -63.484212 -63.814966 -64.123447 -64.358427 -64.539390 D17 56.765721 56.452589 56.155502 55.936295 55.758453 D18 176.933233 176.598907 176.291871 176.049392 175.866417 41 42 43 44 45 Eigenvalues -- -0.141109 -0.141569 -0.142033 -0.142484 -0.142907 R1 1.095443 1.095621 1.095718 1.095808 1.095894 R2 1.541808 1.540291 1.538762 1.537313 1.535985 R3 1.095317 1.095451 1.095598 1.095775 1.095970 R4 1.097675 1.097773 1.097854 1.097894 1.097895 R5 1.532716 1.532651 1.532579 1.532494 1.532409 R6 1.098096 1.098183 1.098306 1.098414 1.098502 R7 1.097531 1.097553 1.097675 1.097807 1.097939 R8 1.097426 1.097477 1.097483 1.097484 1.097473 R9 1.096300 1.096294 1.096278 1.096256 1.096235 R10 1.096748 1.096774 1.096784 1.096805 1.096839 A1 111.863934 111.800316 111.760975 111.717732 111.675087 A2 108.564701 108.647485 108.692017 108.691023 108.646457 A3 106.096894 106.110773 106.177210 106.286623 106.433023 A4 112.266886 112.234983 112.158949 112.069855 111.963332 A5 110.600726 110.545996 110.517962 110.512551 110.534014 A6 107.148652 107.211628 107.256020 107.299261 107.340349 A7 113.313153 113.220334 113.181787 113.142988 113.105454 A8 109.294805 109.277094 109.224730 109.187547 109.167781 A9 110.001435 109.984826 109.944414 109.896570 109.838803 A10 108.271305 108.288491 108.342933 108.424183 108.529562 A11 109.914147 109.984773 110.025754 110.033871 110.011480 A12 105.750967 105.799974 105.842036 105.883424 105.922945 A13 111.430474 111.441960 111.440091 111.427953 111.405803 A14 111.537644 111.531623 111.533282 111.533486 111.533353 A15 110.784800 110.779732 110.786048 110.803478 110.831020 A16 107.627070 107.619934 107.617118 107.617358 107.621002 A17 107.463989 107.465937 107.465922 107.465021 107.464194 A18 107.810299 107.815147 107.811508 107.806354 107.797967 D1 144.000284 147.600326 151.200318 154.800295 158.400262 D2 23.164752 26.817062 30.410258 33.958716 37.463353 D3 -92.525520 -88.912725 -85.317485 -81.770746 -78.270004 D4 -93.656196 -90.018410 -86.444927 -82.942863 -79.509019 D5 145.508273 149.198326 152.765013 156.215559 159.554071 D6 29.818001 33.468539 37.037270 40.486096 43.820715 D7 25.966499 29.625521 33.185715 36.679900 40.109904 D8 -94.869032 -91.157743 -87.604345 -84.161678 -80.827005 D9 149.440696 153.112470 156.667912 160.108859 163.439638 D10 58.896293 58.830892 58.812473 58.838270 58.901941 D11 179.203930 179.133189 179.111035 179.128946 179.181976 D12 -60.695650 -60.767701 -60.789083 -60.765772 -60.704810 D13 -179.691671 -179.827653 -179.899099 -179.888487 -179.800223 D14 -59.384035 -59.525357 -59.600537 -59.597810 -59.520188 D15 60.716385 60.573753 60.499345 60.507472 60.593026 D16 -64.625797 -64.656086 -64.624963 -64.515018 -64.332437 D17 55.681840 55.646210 55.673599 55.775658 55.947598 D18 175.782260 175.745320 175.773481 175.880941 176.060811 46 47 48 49 50 Eigenvalues -- -0.143290 -0.143620 -0.143886 -0.144083 -0.144202 R1 1.095973 1.096042 1.096098 1.096140 1.096166 R2 1.534812 1.533821 1.533031 1.532456 1.532105 R3 1.096175 1.096387 1.096602 1.096815 1.097020 R4 1.097856 1.097782 1.097675 1.097542 1.097386 R5 1.532328 1.532256 1.532194 1.532148 1.532119 R6 1.098566 1.098607 1.098623 1.098617 1.098588 R7 1.098067 1.098189 1.098301 1.098402 1.098489 R8 1.097450 1.097415 1.097370 1.097316 1.097255 R9 1.096215 1.096198 1.096184 1.096173 1.096167 R10 1.096885 1.096939 1.097000 1.097066 1.097134 A1 111.635339 111.600521 111.572188 111.551454 111.539205 A2 108.561342 108.440446 108.287650 108.107066 107.903501 A3 106.610929 106.812988 107.032426 107.262100 107.494871 A4 111.840888 111.705387 111.560379 111.410211 111.259445 A5 110.581549 110.653207 110.746903 110.859923 110.988882 A6 107.377751 107.409953 107.435704 107.454279 107.465155 A7 113.070587 113.039047 113.011815 112.991018 112.978484 A8 109.166339 109.182994 109.216667 109.265165 109.325935 A9 109.771731 109.697577 109.618700 109.537583 109.457011 A10 108.655017 108.795782 108.947306 109.104652 109.262658 A11 109.960656 109.884398 109.785753 109.667597 109.533223 A12 105.959219 105.990884 106.016678 106.035722 106.047406 A13 111.374290 111.334098 111.286875 111.235006 111.180400 A14 111.533298 111.533653 111.534506 111.535278 111.535445 A15 110.867435 110.911234 110.960463 111.013559 111.069347 A16 107.628105 107.638511 107.651839 107.667313 107.684266 A17 107.463502 107.462925 107.462527 107.462398 107.462454 A18 107.786420 107.772383 107.756409 107.738931 107.720487 D1 162.000221 165.600172 169.200119 172.800065 176.400010 D2 40.927743 44.357589 47.758638 51.137117 54.499969 D3 -74.810842 -71.386981 -67.991809 -64.618142 -61.258372 D4 -76.136076 -72.813719 -69.532777 -66.283733 -63.056438 D5 162.791446 165.943697 169.025742 172.053318 175.043521 D6 47.052861 50.199128 53.275295 56.298060 59.285180 D7 43.481427 46.803292 50.083885 53.332717 56.559913 D8 -77.591051 -74.439292 -71.357595 -68.330232 -65.340128 D9 166.670364 169.816139 172.891957 175.914510 178.901531 D10 58.996241 59.115036 59.254526 59.415123 59.592108 D11 179.263684 179.368445 179.493171 179.638529 179.799904 D12 -60.613106 -60.496206 -60.357756 -60.197980 -60.021957 D13 -179.642231 -179.423673 -179.152041 -178.831530 -178.472287 D14 -59.374788 -59.170264 -58.913396 -58.608124 -58.264490 D15 60.748422 60.965085 61.235677 61.555368 61.913648 D16 -64.088127 -63.794137 -63.460584 -63.094118 -62.706864 D17 56.179316 56.459272 56.778060 57.129288 57.500933 D18 176.302527 176.594622 176.927133 177.292780 177.679071 51 52 53 54 55 Eigenvalues -- -0.144243 -0.144202 -0.144082 -0.143886 -0.143620 R1 1.096174 1.096166 1.096141 1.096100 1.096030 R2 1.531982 1.532088 1.532423 1.532982 1.533901 R3 1.097215 1.097396 1.097558 1.097697 1.097777 R4 1.097209 1.097017 1.096814 1.096603 1.096384 R5 1.532110 1.532121 1.532152 1.532200 1.532258 R6 1.098539 1.098470 1.098385 1.098285 1.098170 R7 1.098558 1.098610 1.098641 1.098650 1.098603 R8 1.097189 1.097120 1.097051 1.096984 1.096936 R9 1.096165 1.096167 1.096173 1.096183 1.096194 R10 1.097202 1.097269 1.097331 1.097387 1.097422 A1 111.536311 111.543507 111.560232 111.585078 111.606801 A2 107.683339 107.454123 107.221017 106.988443 106.803224 A3 107.723805 107.942184 108.144778 108.326849 108.447371 A4 111.111741 110.970701 110.840950 110.726581 110.652895 A5 111.129792 111.277692 111.428535 111.579787 111.712523 A6 107.467868 107.462106 107.448070 107.426289 107.398418 A7 112.974337 112.977906 112.989454 113.009606 113.030382 A8 109.396631 109.474503 109.556347 109.639273 109.714359 A9 109.379924 109.309573 109.248835 109.199536 109.182832 A10 109.417014 109.563763 109.698719 109.818001 109.887865 A11 109.386446 109.231469 109.072459 108.913558 108.783800 A12 106.051302 106.047305 106.035547 106.016345 105.991748 A13 111.123856 111.066246 111.009541 110.956176 110.911640 A14 111.535221 111.534931 111.534364 111.533212 111.534973 A15 111.126552 111.183906 111.239882 111.292436 111.332558 A16 107.702435 107.721345 107.740118 107.757989 107.773120 A17 107.462527 107.462456 107.462380 107.462489 107.461974 A18 107.701780 107.683525 107.666208 107.650326 107.638516 D1 179.999955 -176.400101 -172.800155 -169.200205 -165.600158 D2 57.854070 61.206725 64.565324 67.936481 71.376186 D3 -57.905413 -54.552098 -51.191026 -47.815402 -44.378711 D4 -59.839631 -56.620972 -53.391532 -50.144369 -46.811673 D5 178.014484 -179.014146 -176.026054 -173.007683 -169.835329 D6 62.255001 65.227031 68.217596 71.240434 74.409774 D7 59.775843 62.991517 66.216531 69.459612 72.795275 D8 -62.370043 -59.401658 -56.417991 -53.403702 -50.228382 D9 -178.129525 -175.160481 -172.174340 -169.155584 -165.983279 D10 59.774149 59.953121 60.125463 60.284658 60.447201 D11 -180.033670 -179.870108 -179.712886 -179.568046 -179.415355 D12 -59.840485 -59.661210 -59.488176 -59.328404 -59.162094 D13 -178.091395 -177.703625 -177.319424 -176.951432 -176.625428 D14 -57.899214 -57.526855 -57.157773 -56.804136 -56.487985 D15 62.293972 62.682043 63.066937 63.435506 63.765277 D16 -62.316825 -61.938803 -61.583055 -61.261568 -60.999709 D17 57.875356 58.237968 58.578596 58.885728 59.137734 D18 178.068542 178.446866 178.803306 179.125370 179.390996 56 57 58 59 60 Eigenvalues -- -0.143290 -0.142907 -0.142484 -0.142032 -0.141569 R1 1.095951 1.095903 1.095817 1.095715 1.095634 R2 1.534884 1.536025 1.537278 1.538749 1.540203 R3 1.097872 1.097879 1.097906 1.097861 1.097785 R4 1.096172 1.095967 1.095774 1.095609 1.095463 R5 1.532328 1.532431 1.532474 1.532593 1.532674 R6 1.098040 1.097927 1.097805 1.097654 1.097554 R7 1.098572 1.098486 1.098422 1.098300 1.098195 R8 1.096871 1.096854 1.096795 1.096782 1.096766 R9 1.096208 1.096230 1.096257 1.096274 1.096288 R10 1.097469 1.097468 1.097500 1.097488 1.097484 A1 111.648721 111.679642 111.741625 111.776133 111.822551 A2 106.599001 106.423558 106.274273 106.168724 106.098544 A3 108.570493 108.644814 108.698849 108.696778 108.657897 A4 110.590655 110.532255 110.510254 110.518964 110.540112 A5 111.836698 111.980121 112.064570 112.160169 112.233317 A6 107.360768 107.329980 107.285796 107.240687 107.196897 A7 113.054736 113.105258 113.134098 113.180506 113.214116 A8 109.784290 109.867490 109.917981 109.962910 110.000122 A9 109.179827 109.144501 109.179931 109.208850 109.265449 A10 109.963879 110.015936 110.037225 110.034301 109.995177 A11 108.641800 108.519771 108.416052 108.330268 108.282708 A12 105.959903 105.922164 105.883285 105.844269 105.797584 A13 110.868635 110.829550 110.808349 110.786492 110.782445 A14 111.534199 111.534570 111.529374 111.535324 111.531856 A15 111.372358 111.406548 111.427369 111.439523 111.438237 A16 107.789769 107.794771 107.810144 107.809330 107.817180 A17 107.462773 107.464252 107.462588 107.467417 107.464713 A18 107.625315 107.623592 107.615847 107.615768 107.619951 D1 -162.000139 -158.400060 -154.800215 -151.200104 -147.600185 D2 74.808624 78.243087 81.756741 85.293536 88.892217 D3 -40.945454 -37.492157 -33.980224 -30.438220 -26.836645 D4 -43.481721 -40.119785 -36.681543 -33.185815 -29.630359 D5 -166.672958 -163.476638 -160.124587 -156.692175 -153.137957 D6 77.572964 80.788118 84.138449 87.576069 91.133181 D7 76.117703 79.495921 82.919133 86.426897 89.989767 D8 -47.073534 -43.860932 -40.523911 -37.079463 -33.517831 D9 -162.827612 -159.596175 -156.260875 -152.811219 -149.246693 D10 60.582390 60.623863 60.735670 60.739218 60.757297 D11 -179.288741 -179.267152 -179.153702 -179.161994 -179.139032 D12 -59.025561 -58.982473 -58.868169 -58.864144 -58.839108 D13 -176.325800 -176.101227 -175.887002 -175.793696 -175.732388 D14 -56.196931 -55.992242 -55.776374 -55.694908 -55.628716 D15 64.066249 64.292437 64.509159 64.602942 64.671207 D16 -60.776565 -60.637462 -60.516448 -60.519381 -60.561314 D17 59.352303 59.471523 59.594179 59.579408 59.542357 D18 179.615484 179.756203 179.879712 179.877258 179.842281 61 62 63 64 65 Eigenvalues -- -0.141109 -0.140670 -0.140269 -0.139920 -0.139640 R1 1.095544 1.095466 1.095414 1.095341 1.095330 R2 1.541698 1.543252 1.544580 1.545867 1.546861 R3 1.097695 1.097528 1.097384 1.097195 1.096996 R4 1.095324 1.095247 1.095151 1.095140 1.095130 R5 1.532758 1.532833 1.532882 1.532936 1.532973 R6 1.097417 1.097326 1.097242 1.097164 1.097139 R7 1.098057 1.097916 1.097762 1.097624 1.097482 R8 1.096765 1.096783 1.096820 1.096845 1.096918 R9 1.096344 1.096313 1.096363 1.096379 1.096365 R10 1.097441 1.097438 1.097362 1.097318 1.097257 A1 111.857872 111.900533 111.927666 111.950011 111.965200 A2 106.075912 106.102683 106.168274 106.294009 106.447795 A3 108.581146 108.446594 108.288409 108.088298 107.861148 A4 110.605411 110.665640 110.775216 110.880453 111.003586 A5 112.268345 112.303695 112.289040 112.263940 112.213133 A6 107.152466 107.115500 107.083770 107.055943 107.043601 A7 113.262305 113.270357 113.314529 113.324270 113.344446 A8 110.018819 110.036998 110.033878 110.021233 109.993744 A9 109.325924 109.406483 109.489395 109.575481 109.663854 A10 109.928655 109.839781 109.708288 109.567891 109.399981 A11 108.250916 108.274444 108.307099 108.388490 108.494499 A12 105.763121 105.719400 105.690991 105.666642 105.646801 A13 110.788277 110.800230 110.832796 110.870070 110.919993 A14 111.530656 111.543025 111.532332 111.542058 111.540677 A15 111.432076 111.396696 111.372617 111.320697 111.267617 A16 107.808938 107.812040 107.797727 107.787274 107.774898 A17 107.470313 107.467783 107.469222 107.474946 107.468395 A18 107.624226 107.635282 107.650529 107.660465 107.684143 D1 -144.000185 -140.400213 -136.800211 -133.200189 -129.600189 D2 92.530187 96.226632 99.968794 103.754384 107.579199 D3 -23.202362 -19.509748 -15.779225 -12.006609 -8.193051 D4 -25.993497 -22.293130 -18.521013 -14.678326 -10.791877 D5 -149.463126 -145.666285 -141.752008 -137.723753 -133.612489 D6 94.804325 98.597335 102.499974 106.515254 110.615262 D7 93.638217 97.356516 101.153815 105.016691 108.938043 D8 -29.831411 -26.016639 -22.077180 -18.028736 -13.882569 D9 -145.563960 -141.753019 -137.825198 -133.789729 -129.654819 D10 60.700466 60.654182 60.540989 60.415284 60.264364 D11 -179.203149 -179.229164 -179.345583 -179.452770 -179.586445 D12 -58.902826 -58.930558 -59.051379 -59.174847 -59.315661 D13 -175.780384 -175.864277 -176.049011 -176.289664 -176.587510 D14 -55.683999 -55.747623 -55.935583 -56.157718 -56.438319 D15 64.616323 64.550982 64.358621 64.120206 63.832465 D16 -60.703607 -60.873872 -61.144322 -61.443903 -61.796778 D17 59.392778 59.242782 58.969107 58.688043 58.352413 D18 179.693100 179.541388 179.263310 178.965967 178.623198 66 67 68 69 70 Eigenvalues -- -0.139438 -0.139324 -0.139303 -0.139375 -0.139538 R1 1.095294 1.095320 1.095364 1.095405 1.095512 R2 1.547629 1.548073 1.548120 1.547899 1.547280 R3 1.096806 1.096609 1.096435 1.096302 1.096155 R4 1.095194 1.095248 1.095384 1.095511 1.095679 R5 1.533002 1.533038 1.533048 1.533061 1.533058 R6 1.097113 1.097152 1.097196 1.097292 1.097396 R7 1.097349 1.097272 1.097145 1.097111 1.097070 R8 1.096947 1.097042 1.097089 1.097159 1.097227 R9 1.096422 1.096361 1.096419 1.096384 1.096378 R10 1.097182 1.097127 1.097050 1.096993 1.096939 A1 111.971954 111.972120 111.969327 111.958880 111.939395 A2 106.650048 106.867465 107.107851 107.355510 107.596518 A3 107.615398 107.360151 107.105575 106.870167 106.648034 A4 111.125034 111.249357 111.364605 111.472167 111.557035 A5 112.146297 112.052177 111.949629 111.822767 111.704623 A6 107.028796 107.040163 107.047530 107.068619 107.105541 A7 113.350021 113.359703 113.348748 113.344131 113.332816 A8 109.962564 109.911500 109.858516 109.789440 109.717668 A9 109.742263 109.810891 109.884743 109.928566 109.967495 A10 109.222729 109.041411 108.855145 108.688924 108.530473 A11 108.626347 108.786877 108.953696 109.139644 109.320388 A12 105.640148 105.633688 105.644794 105.655498 105.678279 A13 110.978804 111.038251 111.111189 111.175738 111.243948 A14 111.542373 111.547975 111.544677 111.549455 111.546921 A15 111.208418 111.138092 111.076427 111.005443 110.946100 A16 107.753718 107.743320 107.718360 107.704788 107.685767 A17 107.481579 107.467725 107.475999 107.472761 107.470987 A18 107.690863 107.720553 107.728893 107.747391 107.761476 D1 -126.000131 -122.400066 -118.800082 -115.199809 -111.599826 D2 111.428938 115.295262 119.183025 123.051685 126.915738 D3 -4.362614 -0.498709 3.363573 7.233895 11.089448 D4 -6.849338 -2.888383 1.095218 5.079535 9.034396 D5 -129.420269 -125.193055 -120.921675 -116.668971 -112.450041 D6 114.788179 119.012974 123.258873 127.513239 131.723670 D7 112.900247 116.897525 120.900104 124.898743 128.878197 D8 -9.670684 -5.407147 -1.116789 3.150237 7.393760 D9 -125.462236 -121.201118 -116.936241 -112.667553 -108.432529 D10 60.091985 59.901253 59.742114 59.561254 59.413801 D11 -179.744607 -179.904331 179.952290 179.801462 179.674712 D12 -59.504594 -59.670788 -59.847844 -60.020280 -60.171197 D13 -176.928077 -177.311908 -177.683302 -178.076878 -178.438223 D14 -56.764669 -57.117492 -57.473126 -57.836671 -58.177312 D15 63.475344 63.116052 62.726740 62.341588 61.976779 D16 -62.168129 -62.569837 -62.938308 -63.309248 -63.632959 D17 57.995279 57.624579 57.271867 56.930960 56.627952 D18 178.235292 177.858122 177.471734 177.109219 176.782042 71 72 73 74 75 Eigenvalues -- -0.139786 -0.140106 -0.140486 -0.140912 -0.141366 R1 1.095581 1.095724 1.095825 1.095965 1.096115 R2 1.546425 1.545444 1.544140 1.542642 1.541086 R3 1.096091 1.095981 1.096005 1.096020 1.096065 R4 1.095848 1.095998 1.096142 1.096306 1.096440 R5 1.533045 1.533027 1.532961 1.532911 1.532848 R6 1.097535 1.097632 1.097801 1.097967 1.098126 R7 1.097057 1.097137 1.097157 1.097226 1.097325 R8 1.097294 1.097311 1.097372 1.097416 1.097442 R9 1.096365 1.096376 1.096342 1.096323 1.096305 R10 1.096884 1.096856 1.096826 1.096803 1.096794 A1 111.911781 111.844089 111.814705 111.764014 111.708759 A2 107.828287 108.006478 108.182696 108.326513 108.425873 A3 106.465472 106.334123 106.234851 106.175276 106.166393 A4 111.635105 111.670018 111.703939 111.718693 111.711106 A5 111.577780 111.502722 111.378480 111.281423 111.203640 A6 107.135504 107.201916 107.249442 107.304483 107.362706 A7 113.321712 113.318745 113.279973 113.262780 113.241586 A8 109.640100 109.551816 109.494860 109.423256 109.358590 A9 109.979806 109.995495 109.973124 109.941651 109.899903 A10 108.405846 108.339922 108.262768 108.227090 108.228981 A11 109.497287 109.609328 109.770336 109.891960 109.983995 A12 105.703232 105.733400 105.771441 105.808420 105.845749 A13 111.299952 111.350613 111.389566 111.420816 111.439131 A14 111.551059 111.547605 111.552094 111.550773 111.550136 A15 110.888929 110.850173 110.808685 110.785419 110.773427 A16 107.669622 107.655943 107.645188 107.634746 107.628317 A17 107.470502 107.472489 107.470511 107.468039 107.466866 A18 107.774915 107.777666 107.788269 107.794112 107.795682 D1 -107.999803 -104.399673 -100.799700 -97.199679 -93.599670 D2 130.739551 134.489733 138.255316 141.963446 145.621080 D3 14.920791 18.676447 22.441636 26.164161 29.837477 D4 12.968073 16.774675 20.605157 24.365264 28.048763 D5 -108.292573 -104.335919 -100.339827 -96.471610 -92.730486 D6 135.888667 139.850795 143.846493 147.729105 151.485911 D7 132.816753 136.680471 140.509564 144.283374 147.982642 D8 11.556106 15.569877 19.564580 23.446499 27.203392 D9 -104.262653 -100.243409 -96.249099 -92.352785 -88.580210 D10 59.266407 59.105108 59.026722 58.947177 58.893434 D11 179.547921 179.401562 179.339268 179.266967 179.217172 D12 -60.316973 -60.488428 -60.562387 -60.643916 -60.700258 D13 -178.781394 -179.104103 -179.335079 -179.541890 -179.690000 D14 -58.499881 -58.807649 -59.022534 -59.222100 -59.366263 D15 61.635225 61.302360 61.075812 60.867017 60.716307 D16 -63.920244 -64.183640 -64.326207 -64.443992 -64.497466 D17 56.361269 56.112814 55.986338 55.875797 55.826271 D18 176.496375 176.222824 176.084684 175.964915 175.908841 76 77 78 79 80 Eigenvalues -- -0.141831 -0.142291 -0.142730 -0.143133 -0.143489 R1 1.096269 1.096420 1.096566 1.096705 1.096833 R2 1.539528 1.538025 1.536624 1.535363 1.534273 R3 1.096139 1.096235 1.096349 1.096477 1.096617 R4 1.096546 1.096619 1.096656 1.096658 1.096627 R5 1.532771 1.532684 1.532589 1.532492 1.532396 R6 1.098272 1.098400 1.098505 1.098583 1.098634 R7 1.097441 1.097571 1.097711 1.097856 1.098002 R8 1.097456 1.097460 1.097453 1.097436 1.097408 R9 1.096287 1.096269 1.096250 1.096232 1.096215 R10 1.096797 1.096813 1.096840 1.096878 1.096925 A1 111.647527 111.581291 111.511650 111.440420 111.369814 A2 108.480391 108.490375 108.456540 108.381382 108.268441 A3 106.206018 106.290079 106.413956 106.572274 106.758476 A4 111.684709 111.642731 111.587657 111.522268 111.449835 A5 111.148334 111.116794 111.110081 111.127156 111.165957 A6 107.421272 107.478045 107.531182 107.579289 107.621115 A7 113.215645 113.185814 113.153489 113.119580 113.085102 A8 109.305454 109.265704 109.240356 109.229725 109.233671 A9 109.849396 109.792603 109.731901 109.669627 109.607763 A10 108.266608 108.336998 108.435873 108.558817 108.701178 A11 110.043610 110.069637 110.062235 110.022799 109.953654 A12 105.882869 105.918561 105.951846 105.981834 106.007590 A13 111.443908 111.436036 111.417070 111.388017 111.349922 A14 111.550035 111.549992 111.549515 111.548624 111.547472 A15 110.773627 110.785769 110.809074 110.842360 110.884152 A16 107.625346 107.625356 107.628205 107.633991 107.642549 A17 107.465855 107.465111 107.464510 107.463840 107.463256 A18 107.794496 107.790760 107.784438 107.775803 107.765156 D1 -89.999672 -86.399685 -82.799705 -79.199733 -75.599765 D2 149.227982 152.786189 156.299582 159.772965 163.211638 D3 33.458523 37.028373 40.550213 44.028480 47.468621 D4 31.656694 35.192691 38.660994 42.068570 45.424329 D5 -89.115652 -85.621435 -82.239719 -78.958733 -75.764268 D6 155.114889 158.620749 162.010913 165.296782 168.492715 D7 151.609425 155.167709 158.661764 162.097902 165.484199 D8 30.837079 34.353583 37.761050 41.070600 44.295603 D9 -84.932380 -81.404233 -77.988318 -74.673885 -71.447414 D10 58.865896 58.870004 58.904693 58.968218 59.060591 D11 179.189059 179.187740 179.212708 179.263055 179.339418 D12 -60.729804 -60.727669 -60.695255 -60.633905 -60.543484 D13 -179.775165 -179.791234 -179.740104 -179.625566 -179.450266 D14 -59.452002 -59.473498 -59.432089 -59.330729 -59.171439 D15 60.629134 60.611093 60.659948 60.772312 60.945659 D16 -64.485425 -64.405426 -64.262926 -64.064681 -63.816039 D17 55.837738 55.912310 56.045088 56.230156 56.462788 D18 175.918874 175.996901 176.137126 176.333197 176.579886 81 82 83 84 85 Eigenvalues -- -0.143785 -0.144012 -0.144165 -0.144237 -0.144227 R1 1.096946 1.097043 1.097122 1.097181 1.097220 R2 1.533376 1.532691 1.532232 1.532006 1.532017 R3 1.096763 1.096909 1.097051 1.097182 1.097299 R4 1.096565 1.096474 1.096359 1.096226 1.096079 R5 1.532306 1.532228 1.532165 1.532122 1.532100 R6 1.098657 1.098652 1.098619 1.098562 1.098483 R7 1.098146 1.098283 1.098410 1.098523 1.098618 R8 1.097371 1.097326 1.097274 1.097214 1.097148 R9 1.096199 1.096185 1.096173 1.096165 1.096159 R10 1.096980 1.097042 1.097110 1.097179 1.097247 A1 111.301974 111.239626 111.185502 111.141222 111.107390 A2 108.121968 107.946356 107.746963 107.530541 107.304233 A3 106.964957 107.185234 107.412901 107.640302 107.859631 A4 111.372899 111.292793 111.212226 111.135623 111.066106 A5 111.225078 111.302657 111.394869 111.497155 111.606019 A6 107.655910 107.682869 107.700849 107.708866 107.707284 A7 113.051578 113.020726 112.994611 112.975301 112.963378 A8 109.251452 109.281713 109.322512 109.371854 109.428024 A9 109.548211 109.492770 109.442708 109.398712 109.361657 A10 108.857368 109.021821 109.189772 109.356320 109.516592 A11 109.857991 109.739456 109.601670 109.448926 109.286283 A12 106.028386 106.043555 106.052466 106.054667 106.050123 A13 111.304785 111.254989 111.201861 111.146068 111.088622 A14 111.545983 111.544094 111.541830 111.539283 111.536904 A15 110.932715 110.986098 111.042753 111.101641 111.160947 A16 107.653323 107.665894 107.680100 107.695794 107.712526 A17 107.462948 107.462808 107.462945 107.463346 107.464096 A18 107.752662 107.738453 107.722794 107.706139 107.689228 D1 -71.999683 -68.399748 -64.799817 -61.199887 -57.599956 D2 166.622257 170.011340 173.384959 176.749257 -179.888840 D3 50.877571 54.262445 57.630477 60.989098 64.345744 D4 48.737544 52.016706 55.272685 58.518130 61.764373 D5 -72.640517 -69.572206 -66.542539 -63.532726 -60.524511 D6 171.614798 174.678899 177.702979 -179.292886 -176.289927 D7 168.829678 172.141401 175.427988 178.700742 -178.028778 D8 47.451618 50.552488 53.612763 56.649885 59.682338 D9 -68.293067 -65.196407 -62.141718 -59.110274 -56.083078 D10 59.182979 59.333686 59.508784 59.700249 59.903131 D11 179.443588 179.574939 179.730264 179.901881 -179.914731 D12 -60.423211 -60.274901 -60.102454 -59.913619 -59.712907 D13 -179.216750 -178.931043 -178.601356 -178.240177 -177.857589 D14 -58.956141 -58.689790 -58.379875 -58.038544 -57.675452 D15 61.177060 61.460370 61.787407 62.145956 62.526372 D16 -63.522078 -63.190996 -62.832651 -62.460591 -62.084922 D17 56.738532 57.050257 57.388830 57.741042 58.097216 D18 176.871733 177.200417 177.556111 177.925542 178.299040 86 87 88 89 90 Eigenvalues -- -0.144136 -0.143966 -0.143722 -0.143410 -0.143042 R1 1.097240 1.097239 1.097219 1.097181 1.097129 R2 1.532263 1.532740 1.533442 1.534354 1.535456 R3 1.097398 1.097477 1.097525 1.097539 1.097519 R4 1.095921 1.095757 1.095592 1.095431 1.095276 R5 1.532101 1.532122 1.532166 1.532230 1.532309 R6 1.098383 1.098266 1.098135 1.097994 1.097847 R7 1.098692 1.098743 1.098767 1.098763 1.098730 R8 1.097079 1.097009 1.096941 1.096877 1.096819 R9 1.096158 1.096161 1.096169 1.096181 1.096196 R10 1.097313 1.097375 1.097430 1.097476 1.097512 A1 111.085550 111.076085 111.077547 111.088529 111.108338 A2 107.073000 106.843298 106.622742 106.418679 106.237531 A3 108.065468 108.252287 108.414179 108.545377 108.641491 A4 111.004138 110.953117 110.916890 110.896818 110.893378 A5 111.719252 111.833006 111.943539 112.048281 112.144610 A6 107.696882 107.677110 107.648203 107.611991 107.570115 A7 112.958959 112.962959 112.975622 112.996434 113.024659 A8 109.489770 109.555260 109.622941 109.691307 109.758459 A9 109.332057 109.310188 109.296244 109.290532 109.293357 A10 109.666391 109.801725 109.918384 110.012492 110.081069 A11 109.118391 108.949628 108.785067 108.629857 108.488648 A12 106.039020 106.021657 105.998442 105.970106 105.937669 A13 111.031969 110.977493 110.925798 110.878528 110.837855 A14 111.534903 111.533233 111.532068 111.531403 111.531174 A15 111.218041 111.271774 111.321361 111.365232 111.401313 A16 107.729688 107.746772 107.763236 107.778519 107.792257 A17 107.465285 107.467107 107.469590 107.472260 107.474664 A18 107.672554 107.656232 107.640785 107.627169 107.616164 D1 -54.000026 -50.400096 -46.800160 -43.200219 -39.600272 D2 -176.523246 -173.148208 -169.757376 -166.344260 -162.903006 D3 67.706682 71.078159 74.466772 77.878784 81.319687 D4 65.018688 68.291289 71.592847 74.932087 78.316524 D5 -57.504531 -54.456823 -51.364370 -48.211954 -44.986209 D6 -173.274604 -170.230456 -167.140221 -163.988910 -160.763516 D7 -174.753458 -171.464025 -168.149340 -164.799080 -161.405013 D8 62.723322 65.787862 68.893444 72.056879 75.292254 D9 -53.046750 -49.985771 -46.882407 -43.720077 -40.485053 D10 60.107393 60.303595 60.481132 60.632345 60.753090 D11 -179.728582 -179.548846 -179.386299 -179.248206 -179.137757 D12 -59.510352 -59.315802 -59.139793 -58.989455 -58.868458 D13 -177.468088 -177.085698 -176.725961 -176.401806 -176.122741 D14 -57.304063 -56.938138 -56.593392 -56.282357 -56.013589 D15 62.914168 63.294905 63.653114 63.976394 64.255711 D16 -61.719645 -61.378111 -61.074692 -60.820470 -60.622505 D17 58.444380 58.769448 59.057877 59.298978 59.486648 D18 178.662610 179.002492 179.304383 179.557729 179.755948 91 92 93 94 95 Eigenvalues -- -0.142628 -0.142181 -0.141717 -0.141252 -0.140802 R1 1.097067 1.096970 1.096938 1.096829 1.096760 R2 1.536858 1.538261 1.539721 1.541264 1.542785 R3 1.097414 1.097332 1.097182 1.097005 1.096801 R4 1.095135 1.095015 1.094892 1.094843 1.094790 R5 1.532386 1.532485 1.532581 1.532680 1.532756 R6 1.097708 1.097561 1.097440 1.097302 1.097213 R7 1.098622 1.098548 1.098408 1.098276 1.098119 R8 1.096795 1.096765 1.096727 1.096738 1.096735 R9 1.096213 1.096225 1.096262 1.096284 1.096303 R10 1.097521 1.097521 1.097537 1.097501 1.097480 A1 111.120042 111.149790 111.184412 111.215051 111.246156 A2 106.138114 106.031027 105.950427 105.939908 105.964546 A3 108.652653 108.663850 108.634285 108.554345 108.430031 A4 110.934018 110.964067 111.041539 111.100359 111.199284 A5 112.210778 112.287013 112.319279 112.364307 112.374086 A6 107.529044 107.476049 107.431381 107.378959 107.332759 A7 113.055918 113.086714 113.146433 113.173591 113.218991 A8 109.812070 109.858384 109.928240 109.957717 109.989165 A9 109.325128 109.366021 109.364648 109.422728 109.473161 A10 110.078881 110.084834 110.060502 110.002236 109.911505 A11 108.403764 108.311741 108.240010 108.212845 108.209873 A12 105.902198 105.864072 105.822977 105.789612 105.750589 A13 110.815394 110.791639 110.781241 110.781070 110.795754 A14 111.532046 111.531650 111.531998 111.537217 111.534674 A15 111.418456 111.434667 111.442224 111.431235 111.412884 A16 107.800762 107.809064 107.818394 107.814411 107.817185 A17 107.474023 107.475695 107.476502 107.477765 107.478031 A18 107.613002 107.611447 107.603998 107.612947 107.616527 D1 -36.000200 -32.400189 -28.800115 -25.200229 -21.600209 D2 -159.362269 -155.826589 -152.290037 -148.655903 -144.993900 D3 84.854838 88.386954 91.934306 95.558679 99.220930 D4 81.826069 85.330689 88.901799 92.545815 96.260246 D5 -41.535999 -38.095712 -34.588124 -30.909859 -27.133445 D6 -157.318893 -153.882168 -150.363781 -146.695277 -142.918615 D7 -157.874601 -154.364714 -150.774463 -147.125404 -143.393908 D8 78.763331 82.208885 85.735615 89.418922 93.212401 D9 -37.019563 -33.577571 -30.040043 -26.366496 -22.572769 D10 60.842008 60.899471 60.843773 60.840306 60.739166 D11 -179.052689 -179.001049 -179.051739 -179.056878 -179.146274 D12 -58.775067 -58.714559 -58.769320 -58.767016 -58.866183 D13 -175.943390 -175.799105 -175.739141 -175.728527 -175.824416 D14 -55.838086 -55.699625 -55.634653 -55.625711 -55.709856 D15 64.439536 64.586866 64.647766 64.664151 64.570236 D16 -60.534587 -60.484315 -60.526610 -60.602074 -60.794425 D17 59.570717 59.615164 59.577878 59.500741 59.320135 D18 179.848339 179.901655 179.860297 179.790603 179.600226 96 97 98 99 100 Eigenvalues -- -0.140386 -0.140018 -0.139714 -0.139487 -0.139347 R1 1.096682 1.096638 1.096533 1.096542 1.096490 R2 1.544213 1.545536 1.546621 1.547464 1.547957 R3 1.096569 1.096312 1.096087 1.095789 1.095582 R4 1.094793 1.094809 1.094887 1.094987 1.095153 R5 1.532847 1.532915 1.532958 1.533026 1.533021 R6 1.097124 1.097060 1.097059 1.097045 1.097104 R7 1.097937 1.097782 1.097589 1.097433 1.097299 R8 1.096784 1.096782 1.096885 1.096911 1.096993 R9 1.096327 1.096354 1.096356 1.096395 1.096376 R10 1.097417 1.097392 1.097292 1.097228 1.097177 A1 111.275044 111.300293 111.309135 111.332927 111.325310 A2 106.040726 106.162415 106.331795 106.539084 106.777262 A3 108.269328 108.062426 107.842593 107.577749 107.314145 A4 111.310075 111.431482 111.573573 111.698041 111.852679 A5 112.360292 112.330049 112.271493 112.191381 112.093153 A6 107.288032 107.255003 107.213269 107.203526 107.180587 A7 113.249474 113.287820 113.310538 113.339647 113.335773 A8 110.008791 110.003137 109.998917 109.957772 109.929169 A9 109.532096 109.598383 109.666653 109.732725 109.810849 A10 109.791542 109.646880 109.472909 109.291453 109.100327 A11 108.247826 108.321401 108.428220 108.568766 108.728045 A12 105.720594 105.689888 105.669162 105.655127 105.641757 A13 110.819174 110.855949 110.902858 110.958690 111.025103 A14 111.539384 111.542250 111.541749 111.548778 111.545453 A15 111.381780 111.336846 111.286210 111.222228 111.157023 A16 107.803411 107.803336 107.781299 107.766145 107.753266 A17 107.476995 107.477881 107.472883 107.478058 107.470213 A18 107.634390 107.639218 107.670624 107.681797 107.704717 D1 -18.000123 -14.400028 -10.800061 -7.200018 -3.600027 D2 -141.274079 -137.508691 -133.695288 -129.849293 -125.977327 D3 102.931870 106.699374 110.500863 114.349300 118.208803 D4 100.046135 103.894654 107.807178 111.767631 115.768196 D5 -23.227822 -19.214009 -15.088049 -10.881644 -6.609104 D6 -139.021872 -135.005943 -130.891898 -126.683051 -122.422974 D7 -139.596909 -135.726153 -131.807754 -127.827949 -123.816663 D8 97.129134 101.165184 105.297019 109.522777 113.806036 D9 -18.664916 -14.626750 -10.506830 -6.278631 -2.007833 D10 60.644949 60.508383 60.346427 60.181556 59.983127 D11 -179.238931 -179.348767 -179.507174 -179.648633 -179.820483 D12 -58.954186 -59.086708 -59.240142 -59.406361 -59.595857 D13 -175.961525 -176.186733 -176.468204 -176.800974 -177.180368 D14 -55.845404 -56.043883 -56.321805 -56.631163 -56.983977 D15 64.439341 64.218176 63.945227 63.611110 63.240648 D16 -61.010022 -61.308115 -61.648230 -62.017820 -62.428923 D17 59.106098 58.834735 58.498169 58.151991 57.767468 D18 179.390843 179.096795 178.765201 178.394264 177.992093 101 Eigenvalues -- -0.139299 R1 1.096486 R2 1.548185 R3 1.095333 R4 1.095339 R5 1.533057 R6 1.097182 R7 1.097178 R8 1.097090 R9 1.096395 R10 1.097050 A1 111.344195 A2 107.043500 A3 107.042541 A4 111.962303 A5 111.974610 A6 107.176823 A7 113.355084 A8 109.865201 A9 109.865406 A10 108.907355 A11 108.911084 A12 105.640996 A13 111.088157 A14 111.547948 A15 111.089903 A16 107.721223 A17 107.475710 A18 107.732945 D1 -0.000039 D2 -122.093767 D3 122.098663 D4 119.794292 D5 -2.299436 D6 -118.107006 D7 -119.801532 D8 118.104740 D9 2.297170 D10 59.806975 D11 -179.992698 D12 -59.776292 D13 -177.567352 D14 -57.367024 D15 62.849382 D16 -62.821692 D17 57.378636 D18 177.595041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.028860 1.097555 1.009597 2 6 0 0.000353 0.004608 0.926316 3 6 0 1.420096 -0.605135 1.023371 4 6 0 2.521072 0.445111 1.210721 5 1 0 2.362208 1.024045 2.128983 6 1 0 3.512664 -0.018154 1.275624 7 1 0 2.537423 1.153585 0.373276 8 1 0 1.636951 -1.190476 0.121064 9 1 0 -0.482828 -0.232170 -0.027743 10 1 0 -0.657956 -0.360900 1.721804 11 1 0 1.463479 -1.318228 1.856088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096486 0.000000 3 C 2.198837 1.548185 0.000000 4 C 2.584038 2.574675 1.533057 0.000000 5 H 2.589004 2.839722 2.182700 1.097090 0.000000 6 H 3.667761 3.529712 2.187926 1.096395 1.771425 7 H 2.588617 2.839494 2.182692 1.097050 1.769177 8 H 2.934372 2.180621 1.097182 2.155033 3.076010 9 H 1.762404 1.095333 2.205689 3.319023 3.784676 10 H 1.762398 1.095339 2.205846 3.319198 3.347426 11 H 2.934397 2.180621 1.097178 2.155078 2.523574 6 7 8 9 10 6 H 0.000000 7 H 1.771525 0.000000 8 H 2.495125 2.523705 0.000000 9 H 4.208150 3.347096 2.331085 0.000000 10 H 4.208399 3.784527 2.918417 1.762996 0.000000 11 H 2.495253 3.076028 1.748348 2.918296 2.331308 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4368462 8.2419458 7.3117682 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.17805 -10.16996 -10.16952 -0.77120 -0.67507 Alpha occ. eigenvalues -- -0.58117 -0.44879 -0.43108 -0.38969 -0.38041 Alpha occ. eigenvalues -- -0.33291 -0.33159 -0.31986 Alpha virt. eigenvalues -- 0.09722 0.13465 0.14702 0.14749 0.17335 Alpha virt. eigenvalues -- 0.17505 0.17941 0.24167 0.24381 0.28232 Alpha virt. eigenvalues -- 0.51986 0.52676 0.53078 0.60981 0.61284 Alpha virt. eigenvalues -- 0.64740 0.70028 0.73525 0.78207 0.86325 Alpha virt. eigenvalues -- 0.88529 0.89049 0.90088 0.90901 0.94576 Alpha virt. eigenvalues -- 0.96987 0.97868 1.02680 1.30660 1.44705 Alpha virt. eigenvalues -- 1.47973 1.59932 1.76190 1.89825 1.91226 Alpha virt. eigenvalues -- 1.98271 2.05881 2.10178 2.16685 2.28607 Alpha virt. eigenvalues -- 2.32938 2.38465 2.43292 2.57966 2.67246 Alpha virt. eigenvalues -- 4.12457 4.26752 4.48089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.571210 0.382099 -0.041495 -0.008332 0.002795 0.000252 2 C 0.382099 5.080476 0.359935 -0.042888 -0.004084 0.004797 3 C -0.041495 0.359935 4.921687 0.386504 -0.035907 -0.030380 4 C -0.008332 -0.042888 0.386504 5.051063 0.378903 0.373630 5 H 0.002795 -0.004084 -0.035907 0.378903 0.579474 -0.031537 6 H 0.000252 0.004797 -0.030380 0.373630 -0.031537 0.580822 7 H 0.002797 -0.004087 -0.035909 0.378910 -0.033306 -0.031524 8 H 0.003377 -0.039654 0.386150 -0.040107 0.005259 -0.002762 9 H -0.031128 0.377557 -0.028740 0.002608 -0.000067 -0.000172 10 H -0.031131 0.377557 -0.028728 0.002608 0.000474 -0.000172 11 H 0.003377 -0.039652 0.386141 -0.040096 -0.004500 -0.002757 7 8 9 10 11 1 H 0.002797 0.003377 -0.031128 -0.031131 0.003377 2 C -0.004087 -0.039654 0.377557 0.377557 -0.039652 3 C -0.035909 0.386150 -0.028740 -0.028728 0.386141 4 C 0.378910 -0.040107 0.002608 0.002608 -0.040096 5 H -0.033306 0.005259 -0.000067 0.000474 -0.004500 6 H -0.031524 -0.002762 -0.000172 -0.000172 -0.002757 7 H 0.579440 -0.004496 0.000475 -0.000067 0.005259 8 H -0.004496 0.601536 -0.009628 0.003603 -0.039366 9 H 0.000475 -0.009628 0.571433 -0.031419 0.003604 10 H -0.000067 0.003603 -0.031419 0.571420 -0.009624 11 H 0.005259 -0.039366 0.003604 -0.009624 0.601528 Mulliken charges: 1 1 H 0.146180 2 C -0.452055 3 C -0.239258 4 C -0.442802 5 H 0.142494 6 H 0.139803 7 H 0.142508 8 H 0.136086 9 H 0.145479 10 H 0.145480 11 H 0.136087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.014917 3 C 0.032914 4 C -0.017997 Electronic spatial extent (au): = 492.1807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0236 Y= -0.0579 Z= -0.0066 Tot= 0.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8981 YY= -21.5688 ZZ= -21.2036 XY= -0.1581 XZ= -0.1053 YZ= -0.0982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3413 YY= -0.0120 ZZ= 0.3532 XY= -0.1581 XZ= -0.1053 YZ= -0.0982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.4731 YYY= 2.2744 ZZZ= -67.2932 XYY= -28.3756 XXY= -0.6265 XXZ= -23.2195 XZZ= -28.4390 YZZ= 0.1454 YYZ= -22.6823 XYZ= -0.2470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.9487 YYYY= -72.0520 ZZZZ= -186.3876 XXXY= -13.6163 XXXZ= -99.1311 YYYX= -8.8058 YYYZ= -0.1432 ZZZX= -98.1632 ZZZY= -0.9377 XXYY= -83.1059 XXZZ= -102.0356 YYZZ= -42.1094 XXYZ= -1.9278 YYXZ= -33.1088 ZZXY= -2.7451 N-N= 8.198044146620D+01 E-N=-4.385517786374D+02 KE= 1.178812435911D+02 B after Tr= -0.297639 -1.548415 1.954818 Rot= 0.732684 0.675176 -0.072912 0.044682 Ang= 85.78 deg. Final structure in terms of initial Z-matrix: H 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,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,2,B9,1,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 Variables: B1=1.09648629 B2=1.54818518 B3=1.5330571 B4=1.09709001 B5=1.09639526 B6=1.09704967 B7=1.09718168 B8=1.09533295 B9=1.09533928 B10=1.0971782 A1=111.34419479 A2=113.35508442 A3=111.08815691 A4=111.5479478 A5=111.08990335 A6=108.90735513 A7=107.04350045 A8=107.04254114 A9=108.91108389 D1=0. D2=59.8069747 D3=-179.99269755 D4=-59.77629201 D5=-177.56735166 D6=-122.66851827 D7=122.68311069 D8=-62.82169204 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-31G(d)\C3H8\BESSELMAN\14-Aug-2023\0 \\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\C3 H8 propane C2v\\0,1\H,0.0288597985,1.0975554091,1.0095971184\C,0.00035 27509,0.0046081483,0.9263155146\C,1.4200958011,-0.6051354162,1.0233711 439\C,2.5210715277,0.4451105382,1.2107209744\H,2.3622084807,1.02404450 25,2.1289826379\H,3.5126641544,-0.0181541607,1.2756243016\H,2.53742345 96,1.1535851213,0.3732758416\H,1.6369507421,-1.1904764441,0.121064403\ H,-0.4828278207,-0.2321698901,-0.0277426464\H,-0.6579561608,-0.3609001 899,1.7218035285\H,1.4634789849,-1.3182275088,1.8560881303\\Version=ES 64L-G16RevC.01\HF=-119.1392984,-119.139346,-119.1394865,-119.1397136,- 119.1400173,-119.1403854,-119.1408024,-119.1412521,-119.1417174,-119.1 421815,-119.1426282,-119.1430425,-119.143411,-119.1437221,-119.1439664 ,-119.1441365,-119.1442275,-119.1442367,-119.1441641,-119.1440117,-119 .1437842,-119.1434886,-119.1431334,-119.1427299,-119.142291,-119.14183 1,-119.1413658,-119.1409121,-119.1404868,-119.1401062,-119.1397857,-11 9.1395385,-119.1393751,-119.1393025,-119.1393237,-119.1394377,-119.139 6395,-119.1399204,-119.1402687,-119.1406704,-119.1411093,-119.1415692, -119.1420326,-119.1424837,-119.1429074,-119.14329,-119.1436196,-119.14 38864,-119.1440826,-119.1442024,-119.1442427,-119.1442023,-119.1440824 ,-119.1438863,-119.1436196,-119.1432899,-119.1429073,-119.1424836,-119 .1420324,-119.141569,-119.1411093,-119.1406703,-119.1402687,-119.13992 05,-119.1396396,-119.1394377,-119.1393237,-119.1393025,-119.1393751,-1 19.1395384,-119.1397855,-119.1401057,-119.1404863,-119.1409118,-119.14 13656,-119.1418308,-119.1422908,-119.1427299,-119.1431335,-119.1434888 ,-119.1437848,-119.1440124,-119.1441646,-119.1442369,-119.1442275,-119 .1441364,-119.1439661,-119.1437216,-119.1434104,-119.1430419,-119.1426 278,-119.1421812,-119.1417172,-119.141252,-119.1408025,-119.1403857,-1 19.1400179,-119.1397142,-119.1394873,-119.139347,-119.1392995\RMSD=2.6 67e-09,1.487e-09,2.120e-09,5.949e-09,7.169e-09,8.992e-09,9.852e-09,1.3 99e-09,1.425e-09,3.410e-09,3.327e-09,3.344e-09,3.410e-09,3.464e-09,3.4 73e-09,3.515e-09,3.648e-09,3.702e-09,3.711e-09,3.787e-09,3.913e-09,4.9 00e-09,7.648e-09,2.679e-09,6.058e-09,7.163e-09,9.756e-09,2.170e-09,6.4 98e-09,1.886e-09,9.253e-09,9.193e-09,4.437e-09,2.551e-09,9.555e-09,5.1 40e-09,8.914e-09,8.104e-09,7.075e-09,7.887e-09,4.603e-09,3.758e-09,3.4 80e-09,3.298e-09,3.156e-09,3.002e-09,2.788e-09,2.603e-09,2.460e-09,2.2 61e-09,2.025e-09,1.784e-09,1.693e-09,9.567e-09,4.463e-09,6.302e-09,9.0 80e-09,7.920e-09,9.616e-09,7.862e-09,5.584e-09,4.118e-09,2.182e-09,2.9 00e-09,9.319e-09,9.444e-09,7.324e-09,2.609e-09,8.139e-09,2.779e-09,9.0 50e-09,5.569e-09,5.361e-09,5.104e-09,4.804e-09,4.464e-09,4.145e-09,3.8 77e-09,3.729e-09,3.643e-09,3.428e-09,3.164e-09,3.032e-09,2.978e-09,2.9 59e-09,2.989e-09,3.010e-09,2.981e-09,2.977e-09,3.106e-09,4.703e-09,8.5 70e-09,2.197e-09,1.641e-09,8.022e-09,9.445e-09,9.430e-09,8.473e-09,4.3 18e-09,1.305e-09,3.127e-09\PG=C01 [X(C3H8)]\\@ The archive entry for this job was punched. In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 40 minutes 57.8 seconds. Elapsed time: 0 days 0 hours 41 minutes 2.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 09:52:45 2023.