Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70340/Gau-27606.inp -scrdir=/home/scan-user-1/run/70340/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27607. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3702947.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int(grid=ultrafi ne) ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-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; ------------------ SCH33 Optimisation ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.5378 2.34128 0.23484 H 1.11683 3.08743 0.73772 H 0.35795 2.64929 -0.77397 H -0.39638 2.21378 0.74076 C 0.5378 -0.5166 0.23761 H 1.23136 -1.32899 0.17521 H -0.0285 -0.59974 1.14165 H -0.12446 -0.54771 -0.60224 C 3.0128 0.91234 0.23206 H 3.37109 0.63465 1.2013 H 3.36824 0.21128 -0.49394 H 3.36905 1.89109 -0.01297 S 1.3628 0.91234 0.23484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.65 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.65 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.65 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,13,9) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 149.9885 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -30.0115 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -90.0115 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 89.9885 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 29.9885 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -150.0115 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 176.4752 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -3.5248 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -63.5248 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 116.4752 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 56.4752 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -123.5248 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 106.0333 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -73.9667 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -133.9667 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 46.0333 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -13.9667 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 166.0333 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537798 2.341285 0.234835 2 1 0 1.116827 3.087430 0.737719 3 1 0 0.357946 2.649290 -0.773969 4 1 0 -0.396380 2.213781 0.740756 5 6 0 0.537800 -0.516598 0.237606 6 1 0 1.231361 -1.328989 0.175207 7 1 0 -0.028499 -0.599736 1.141649 8 1 0 -0.124461 -0.547715 -0.602241 9 6 0 3.012795 0.912341 0.232065 10 1 0 3.371089 0.634654 1.201299 11 1 0 3.368242 0.211284 -0.493935 12 1 0 3.369052 1.891086 -0.012967 13 16 0 1.362798 0.912343 0.234835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.857884 3.684346 3.328435 2.929303 0.000000 6 H 3.735705 4.453571 4.182164 3.939619 1.070000 7 H 3.129314 3.882026 3.791451 2.865646 1.070000 8 H 3.079870 4.068238 3.237753 3.082764 1.070000 9 C 2.857884 2.929402 3.328261 3.684425 2.857884 10 H 3.445894 3.363439 4.127890 4.110908 3.206495 11 H 3.616549 3.854616 3.883836 4.439238 3.012701 12 H 2.877514 2.658437 3.196992 3.853661 3.725012 13 S 1.650000 2.245974 2.245974 2.245974 1.650000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.863617 3.516133 3.559523 0.000000 10 H 3.080129 3.617247 4.107264 1.070000 0.000000 11 H 2.717803 3.856260 3.575861 1.070000 1.747303 12 H 3.869627 4.368144 4.301119 1.070000 1.747303 13 S 2.245974 2.245974 2.245974 1.650000 2.245974 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.245974 2.245974 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8119429 6.8119426 3.6319162 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0426924100 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251320. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.596238038 A.U. after 10 cycles Convg = 0.6283D-08 -V/T = 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13528 -10.41106 -10.41076 -10.41009 -8.20635 Alpha occ. eigenvalues -- -6.17007 -6.17003 -6.15972 -1.11565 -0.95931 Alpha occ. eigenvalues -- -0.95844 -0.79805 -0.69153 -0.69116 -0.68534 Alpha occ. eigenvalues -- -0.62915 -0.62797 -0.61709 -0.61455 -0.61340 Alpha occ. eigenvalues -- -0.43441 Alpha virt. eigenvalues -- -0.16412 -0.12088 -0.11564 -0.09419 -0.04587 Alpha virt. eigenvalues -- -0.04282 -0.03788 -0.03129 -0.02049 -0.00744 Alpha virt. eigenvalues -- 0.04998 0.05809 0.15117 0.18907 0.18922 Alpha virt. eigenvalues -- 0.20142 0.30141 0.30816 0.35737 0.40794 Alpha virt. eigenvalues -- 0.42753 0.44325 0.45561 0.47832 0.50193 Alpha virt. eigenvalues -- 0.56728 0.57699 0.65818 0.66518 0.66990 Alpha virt. eigenvalues -- 0.68253 0.69155 0.70144 0.70800 0.73588 Alpha virt. eigenvalues -- 0.73712 0.79666 0.87275 0.87799 1.04794 Alpha virt. eigenvalues -- 1.07898 1.09084 1.21257 1.29113 1.30646 Alpha virt. eigenvalues -- 1.31788 1.54294 1.55499 1.83505 1.83613 Alpha virt. eigenvalues -- 1.83829 1.86666 1.87828 1.88266 1.88509 Alpha virt. eigenvalues -- 1.89547 1.89705 1.94003 2.00801 2.01053 Alpha virt. eigenvalues -- 2.11389 2.15804 2.18461 2.19629 2.22843 Alpha virt. eigenvalues -- 2.23767 2.43198 2.46500 2.47053 2.63665 Alpha virt. eigenvalues -- 2.64996 2.66026 2.66698 2.69607 2.70453 Alpha virt. eigenvalues -- 3.01628 3.05888 3.06373 3.23589 3.23728 Alpha virt. eigenvalues -- 3.24430 3.24702 3.25204 3.25384 3.76710 Alpha virt. eigenvalues -- 4.16228 4.29065 4.29690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086577 0.386561 0.403320 0.385747 -0.038820 0.002393 2 H 0.386561 0.465323 -0.026471 -0.005758 0.002103 -0.000057 3 H 0.403320 -0.026471 0.506498 -0.026574 0.000389 -0.000020 4 H 0.385747 -0.005758 -0.026574 0.468702 -0.002634 0.000030 5 C -0.038820 0.002103 0.000389 -0.002634 5.089358 0.381785 6 H 0.002393 -0.000057 -0.000020 0.000030 0.381785 0.451131 7 H -0.001557 0.000253 -0.000697 0.002933 0.397116 -0.013409 8 H -0.000873 -0.000145 0.002237 -0.001737 0.396350 -0.011508 9 C -0.037913 -0.003466 0.000510 0.002344 -0.038168 -0.003758 10 H 0.001089 0.000996 -0.000337 0.000110 -0.000113 -0.000164 11 H 0.002038 -0.000190 0.000367 -0.000098 -0.002572 0.000818 12 H -0.003717 -0.000407 0.000756 -0.000037 0.002468 0.000066 13 S 0.282207 -0.035524 -0.074006 -0.038259 0.280242 -0.024949 7 8 9 10 11 12 1 C -0.001557 -0.000873 -0.037913 0.001089 0.002038 -0.003717 2 H 0.000253 -0.000145 -0.003466 0.000996 -0.000190 -0.000407 3 H -0.000697 0.002237 0.000510 -0.000337 0.000367 0.000756 4 H 0.002933 -0.001737 0.002344 0.000110 -0.000098 -0.000037 5 C 0.397116 0.396350 -0.038168 -0.000113 -0.002572 0.002468 6 H -0.013409 -0.011508 -0.003758 -0.000164 0.000818 0.000066 7 H 0.494809 -0.033609 0.001596 0.000919 -0.000400 -0.000082 8 H -0.033609 0.492102 0.001531 -0.000294 0.000754 -0.000013 9 C 0.001596 0.001531 5.080322 0.402243 0.391159 0.382984 10 H 0.000919 -0.000294 0.402243 0.504768 -0.032294 -0.019329 11 H -0.000400 0.000754 0.391159 -0.032294 0.482399 -0.007453 12 H -0.000082 -0.000013 0.382984 -0.019329 -0.007453 0.457159 13 S -0.062467 -0.059852 0.287313 -0.071562 -0.049011 -0.028361 13 1 C 0.282207 2 H -0.035524 3 H -0.074006 4 H -0.038259 5 C 0.280242 6 H -0.024949 7 H -0.062467 8 H -0.059852 9 C 0.287313 10 H -0.071562 11 H -0.049011 12 H -0.028361 13 S 15.130719 Mulliken atomic charges: 1 1 C -0.467052 2 H 0.216782 3 H 0.214026 4 H 0.215230 5 C -0.467505 6 H 0.217642 7 H 0.214596 8 H 0.215054 9 C -0.466698 10 H 0.213967 11 H 0.214483 12 H 0.215964 13 S 0.463510 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178986 5 C 0.179787 9 C 0.177716 13 S 0.463510 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 804.3009 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5764 Y= 4.3901 Z= 1.1336 Tot= 7.9879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3676 YY= -17.8597 ZZ= -30.2490 XY= 6.0843 XZ= 1.2859 YZ= 1.2604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1245 YY= 2.6324 ZZ= -9.7569 XY= 6.0843 XZ= 1.2859 YZ= 1.2604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.0561 YYY= -56.3173 ZZZ= -21.5718 XYY= -27.0134 XXY= -11.5017 XXZ= -3.6003 XZZ= -42.1329 YZZ= -27.7255 YYZ= -3.8034 XYZ= 1.6714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.5991 YYYY= -300.6459 ZZZZ= -58.8724 XXXY= -65.6542 XXXZ= -20.9649 YYYX= -83.7059 YYYZ= -9.9757 ZZZX= -28.1333 ZZZY= -21.3846 XXYY= -123.8205 XXZZ= -99.6156 YYZZ= -69.4556 XXYZ= -1.3169 YYXZ= -6.4886 ZZXY= -38.9527 N-N= 1.970426924100D+02 E-N=-1.606304457333D+03 KE= 5.161644072476D+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 6 -0.033488126 0.055747326 -0.012496516 2 1 0.005843115 0.011474196 0.010060254 3 1 -0.006994153 0.011214277 -0.013025080 4 1 -0.013425091 0.000670687 0.010097949 5 6 -0.042850669 -0.049634525 0.001687777 6 1 0.010201872 -0.011907481 -0.001222442 7 1 -0.008891099 -0.008024835 0.013535690 8 1 -0.009883108 -0.006794112 -0.013255193 9 6 0.066557398 -0.009024908 0.008547077 10 1 0.012654495 -0.001911227 0.013025018 11 1 0.009267515 -0.006985492 -0.012712717 12 1 0.005767952 0.013623572 -0.005497205 13 16 0.005239900 0.001552523 0.001255387 ------------------------------------------------------------------- Cartesian Forces: Max 0.066557398 RMS 0.020235921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094241585 RMS 0.023842790 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02355 0.02355 0.02355 0.02355 0.08419 Eigenvalues --- 0.08419 0.08419 0.08419 0.08419 0.08419 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42649 0.42649 0.42649 RFO step: Lambda=-6.20796150D-02 EMin= 2.35451382D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.09130439 RMS(Int)= 0.00055253 Iteration 2 RMS(Cart)= 0.00041780 RMS(Int)= 0.00025081 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01589 0.00000 0.02980 0.02980 2.05181 R2 2.02201 0.01668 0.00000 0.03129 0.03129 2.05330 R3 2.02201 0.01642 0.00000 0.03079 0.03079 2.05279 R4 3.11805 0.09254 0.00000 0.15431 0.15431 3.27236 R5 2.02201 0.01572 0.00000 0.02949 0.02949 2.05150 R6 2.02201 0.01677 0.00000 0.03144 0.03144 2.05345 R7 2.02201 0.01672 0.00000 0.03136 0.03136 2.05336 R8 3.11805 0.09184 0.00000 0.15315 0.15315 3.27119 R9 2.02201 0.01653 0.00000 0.03101 0.03101 2.05301 R10 2.02201 0.01628 0.00000 0.03054 0.03054 2.05254 R11 2.02201 0.01564 0.00000 0.02933 0.02933 2.05134 R12 3.11805 0.09424 0.00000 0.15714 0.15714 3.27519 A1 1.91063 -0.00361 0.00000 -0.00937 -0.00966 1.90098 A2 1.91063 -0.00435 0.00000 -0.02301 -0.02312 1.88751 A3 1.91063 -0.00029 0.00000 -0.00267 -0.00288 1.90775 A4 1.91063 -0.00404 0.00000 -0.01163 -0.01188 1.89875 A5 1.91063 0.01258 0.00000 0.04967 0.04939 1.96002 A6 1.91063 -0.00029 0.00000 -0.00299 -0.00318 1.90746 A7 1.91063 -0.00403 0.00000 -0.01750 -0.01735 1.89328 A8 1.91063 -0.00407 0.00000 -0.01870 -0.01858 1.89206 A9 1.91063 -0.00412 0.00000 -0.01836 -0.01821 1.89242 A10 1.91063 -0.00372 0.00000 -0.00717 -0.00802 1.90262 A11 1.91063 0.00863 0.00000 0.03352 0.03314 1.94377 A12 1.91063 0.00732 0.00000 0.02821 0.02781 1.93845 A13 1.91063 -0.00377 0.00000 -0.00780 -0.00854 1.90210 A14 1.91063 -0.00403 0.00000 -0.01461 -0.01453 1.89610 A15 1.91063 0.01137 0.00000 0.04482 0.04447 1.95511 A16 1.91063 -0.00458 0.00000 -0.02301 -0.02301 1.88762 A17 1.91063 0.00411 0.00000 0.01498 0.01457 1.92521 A18 1.91063 -0.00310 0.00000 -0.01438 -0.01433 1.89630 A19 2.09440 -0.00375 0.00000 -0.00980 -0.00980 2.08460 A20 2.09440 0.00286 0.00000 0.00747 0.00747 2.10186 A21 2.09440 0.00089 0.00000 0.00233 0.00233 2.09672 D1 2.61779 -0.00284 0.00000 -0.01547 -0.01554 2.60225 D2 -0.52380 -0.00292 0.00000 -0.01619 -0.01625 -0.54005 D3 -1.57100 0.00027 0.00000 0.00183 0.00185 -1.56915 D4 1.57060 0.00019 0.00000 0.00112 0.00114 1.57173 D5 0.52340 0.00284 0.00000 0.01618 0.01623 0.53963 D6 -2.61819 0.00277 0.00000 0.01547 0.01552 -2.60267 D7 3.08007 -0.00031 0.00000 -0.00186 -0.00184 3.07823 D8 -0.06152 -0.00024 0.00000 -0.00114 -0.00114 -0.06265 D9 -1.10872 -0.00249 0.00000 -0.01401 -0.01440 -1.12311 D10 2.03288 -0.00242 0.00000 -0.01329 -0.01369 2.01919 D11 0.98568 0.00272 0.00000 0.01501 0.01540 1.00108 D12 -2.15591 0.00279 0.00000 0.01573 0.01611 -2.13981 D13 1.85063 -0.00153 0.00000 -0.00834 -0.00866 1.84197 D14 -1.29096 -0.00160 0.00000 -0.00905 -0.00937 -1.30034 D15 -2.33816 0.00333 0.00000 0.01872 0.01901 -2.31915 D16 0.80343 0.00325 0.00000 0.01801 0.01829 0.82173 D17 -0.24377 -0.00166 0.00000 -0.00909 -0.00906 -0.25283 D18 2.89783 -0.00174 0.00000 -0.00981 -0.00978 2.88805 Item Value Threshold Converged? Maximum Force 0.094242 0.000015 NO RMS Force 0.023843 0.000010 NO Maximum Displacement 0.243138 0.000060 NO RMS Displacement 0.091274 0.000040 NO Predicted change in Energy=-3.286034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497359 2.411699 0.222123 2 1 0 1.076319 3.165866 0.746469 3 1 0 0.293735 2.761839 -0.786117 4 1 0 -0.445957 2.284795 0.745650 5 6 0 0.485980 -0.578496 0.239606 6 1 0 1.197663 -1.396271 0.182241 7 1 0 -0.096340 -0.691961 1.149999 8 1 0 -0.179824 -0.642377 -0.616728 9 6 0 3.097770 0.901755 0.241092 10 1 0 3.499753 0.635388 1.214611 11 1 0 3.472954 0.201578 -0.499672 12 1 0 3.452296 1.893698 -0.021054 13 16 0 1.364661 0.912945 0.234639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085772 0.000000 3 H 1.086558 1.767624 0.000000 4 H 1.086292 1.758866 1.766642 0.000000 5 C 2.990268 3.824351 3.499558 3.053363 0.000000 6 H 3.872035 4.598497 4.364022 4.070525 1.085606 7 H 3.293348 4.052258 3.978623 3.024369 1.086639 8 H 3.238770 4.235436 3.441168 3.239636 1.086593 9 C 3.007064 3.076991 3.518194 3.837367 3.002099 10 H 3.626938 3.534898 4.336272 4.302220 3.392194 11 H 3.776214 4.010452 4.091995 4.609608 3.174439 12 H 3.009837 2.802280 3.363852 3.992139 3.870235 13 S 1.731656 2.328253 2.367960 2.328399 1.731041 6 7 8 9 10 6 H 0.000000 7 H 1.762683 0.000000 8 H 1.761868 1.769393 0.000000 9 C 2.982414 3.683529 3.723281 0.000000 10 H 3.239297 3.833786 4.304157 1.086407 0.000000 11 H 2.862704 4.032330 3.750833 1.086159 1.768524 12 H 3.993569 4.544207 4.469765 1.085523 1.764218 13 S 2.315840 2.355448 2.351444 1.733157 2.365586 11 12 13 11 H 0.000000 12 H 1.758628 0.000000 13 S 2.343108 2.320663 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2557912 6.1871882 3.3030670 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.9514568502 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251643. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.629243588 A.U. after 10 cycles Convg = 0.3189D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018138118 0.032146289 -0.006235085 2 1 0.002995987 0.001179575 0.004399261 3 1 0.000119440 -0.000424499 -0.004155971 4 1 -0.002308406 -0.002533395 0.004489062 5 6 -0.024222668 -0.028450965 0.000800677 6 1 0.005377005 -0.001828483 -0.000557102 7 1 0.000010746 0.000360238 0.004646293 8 1 -0.000226259 0.000558874 -0.004795741 9 6 0.037266149 -0.005337980 0.004056249 10 1 -0.000585857 0.000093183 0.004439111 11 1 -0.000466557 -0.001321920 -0.005123086 12 1 -0.001275461 0.005075300 -0.002674062 13 16 0.001453998 0.000483783 0.000710395 ------------------------------------------------------------------- Cartesian Forces: Max 0.037266149 RMS 0.010710875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034974739 RMS 0.008821657 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-02 DEPred=-3.29D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1401D-01 Trust test= 1.00D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02354 0.02355 0.02355 0.02355 0.08090 Eigenvalues --- 0.08091 0.08114 0.08436 0.08440 0.08466 Eigenvalues --- 0.15854 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16834 0.25000 Eigenvalues --- 0.25021 0.36735 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37490 Eigenvalues --- 0.38421 0.42649 0.42661 RFO step: Lambda=-4.52548513D-03 EMin= 2.35448923D-02 Quartic linear search produced a step of 0.72179. Iteration 1 RMS(Cart)= 0.05669498 RMS(Int)= 0.00086988 Iteration 2 RMS(Cart)= 0.00095110 RMS(Int)= 0.00047778 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00454 0.02151 -0.00149 0.02002 2.07183 R2 2.05330 0.00370 0.02259 -0.00645 0.01613 2.06943 R3 2.05279 0.00446 0.02222 -0.00258 0.01964 2.07244 R4 3.27236 0.03497 0.11138 0.02352 0.13490 3.40726 R5 2.05150 0.00493 0.02129 0.00053 0.02181 2.07331 R6 2.05345 0.00385 0.02270 -0.00587 0.01682 2.07027 R7 2.05336 0.00389 0.02263 -0.00564 0.01699 2.07035 R8 3.27119 0.03497 0.11054 0.02439 0.13493 3.40612 R9 2.05301 0.00374 0.02238 -0.00605 0.01632 2.06934 R10 2.05254 0.00419 0.02204 -0.00366 0.01838 2.07092 R11 2.05134 0.00487 0.02117 0.00035 0.02152 2.07286 R12 3.27519 0.03495 0.11343 0.02129 0.13471 3.40991 A1 1.90098 0.00290 -0.00697 0.04636 0.03918 1.94015 A2 1.88751 0.00080 -0.01669 0.00751 -0.01070 1.87681 A3 1.90775 -0.00240 -0.00208 -0.02641 -0.02925 1.87850 A4 1.89875 0.00312 -0.00857 0.04746 0.03869 1.93744 A5 1.96002 -0.00088 0.03565 -0.03439 0.00105 1.96107 A6 1.90746 -0.00344 -0.00229 -0.03854 -0.04159 1.86587 A7 1.89328 0.00179 -0.01253 0.02321 0.01020 1.90348 A8 1.89206 0.00154 -0.01341 0.01858 0.00444 1.89649 A9 1.89242 -0.00416 -0.01315 -0.04000 -0.05373 1.83868 A10 1.90262 0.00335 -0.00579 0.05731 0.05082 1.95343 A11 1.94377 -0.00107 0.02392 -0.02838 -0.00507 1.93871 A12 1.93845 -0.00134 0.02007 -0.02894 -0.00958 1.92887 A13 1.90210 0.00349 -0.00616 0.05814 0.05139 1.95349 A14 1.89610 0.00265 -0.01049 0.03619 0.02541 1.92152 A15 1.95511 -0.00117 0.03210 -0.03485 -0.00320 1.95190 A16 1.88762 0.00114 -0.01661 0.01266 -0.00524 1.88238 A17 1.92521 -0.00175 0.01052 -0.02716 -0.01751 1.90770 A18 1.89630 -0.00425 -0.01035 -0.04288 -0.05396 1.84234 A19 2.08460 -0.00021 -0.00707 0.00563 -0.00145 2.08315 A20 2.10186 0.00017 0.00539 -0.00422 0.00116 2.10302 A21 2.09672 0.00004 0.00168 -0.00141 0.00026 2.09698 D1 2.60225 -0.00120 -0.01122 -0.00978 -0.02042 2.58183 D2 -0.54005 -0.00130 -0.01173 -0.01584 -0.02700 -0.56705 D3 -1.56915 0.00024 0.00133 0.00809 0.00943 -1.55972 D4 1.57173 0.00014 0.00082 0.00202 0.00285 1.57459 D5 0.53963 0.00125 0.01172 0.01912 0.03025 0.56988 D6 -2.60267 0.00115 0.01120 0.01305 0.02368 -2.57900 D7 3.07823 -0.00018 -0.00133 -0.00422 -0.00544 3.07279 D8 -0.06265 -0.00008 -0.00082 0.00182 0.00111 -0.06155 D9 -1.12311 -0.00127 -0.01039 -0.01815 -0.02861 -1.15172 D10 2.01919 -0.00117 -0.00988 -0.01210 -0.02206 1.99713 D11 1.00108 0.00133 0.01111 0.01523 0.02631 1.02739 D12 -2.13981 0.00143 0.01163 0.02128 0.03286 -2.10695 D13 1.84197 -0.00083 -0.00625 -0.00883 -0.01519 1.82678 D14 -1.30034 -0.00094 -0.00677 -0.01494 -0.02181 -1.32215 D15 -2.31915 0.00160 0.01372 0.02251 0.03591 -2.28324 D16 0.82173 0.00150 0.01320 0.01641 0.02928 0.85101 D17 -0.25283 -0.00060 -0.00654 -0.00381 -0.00991 -0.26273 D18 2.88805 -0.00070 -0.00706 -0.00991 -0.01654 2.87152 Item Value Threshold Converged? Maximum Force 0.034975 0.000015 NO RMS Force 0.008822 0.000010 NO Maximum Displacement 0.129675 0.000060 NO RMS Displacement 0.056292 0.000040 NO Predicted change in Energy=-5.825711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468290 2.477721 0.208349 2 1 0 1.064951 3.211143 0.763424 3 1 0 0.265816 2.822924 -0.810999 4 1 0 -0.464698 2.322677 0.763522 5 6 0 0.436037 -0.634192 0.241685 6 1 0 1.193222 -1.426346 0.187856 7 1 0 -0.135959 -0.748414 1.169038 8 1 0 -0.204379 -0.700580 -0.644747 9 6 0 3.166391 0.887938 0.251066 10 1 0 3.562981 0.639380 1.241046 11 1 0 3.525197 0.195803 -0.519107 12 1 0 3.476358 1.900283 -0.035803 13 16 0 1.362159 0.912119 0.237531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096367 0.000000 3 H 1.095094 1.807800 0.000000 4 H 1.096687 1.768954 1.806382 0.000000 5 C 3.112259 3.931201 3.617840 3.134759 0.000000 6 H 3.970855 4.674830 4.462520 4.139477 1.097149 7 H 3.419940 4.157499 4.103221 3.115143 1.095541 8 H 3.358847 4.346921 3.558624 3.345306 1.095582 9 C 3.131930 3.174246 3.644926 3.937753 3.125988 10 H 3.744740 3.616938 4.455339 4.391323 3.521148 11 H 3.883430 4.097557 4.196490 4.699787 3.287949 12 H 3.072705 2.858671 3.429253 4.043422 3.967885 13 S 1.803043 2.377059 2.439787 2.367224 1.802442 6 7 8 9 10 6 H 0.000000 7 H 1.785786 0.000000 8 H 1.781362 1.815705 0.000000 9 C 3.041924 3.798136 3.832487 0.000000 10 H 3.315447 3.951368 4.420939 1.095046 0.000000 11 H 2.927332 4.140706 3.837841 1.095883 1.815579 12 H 4.040940 4.638542 4.547870 1.096911 1.796586 13 S 2.345086 2.422691 2.415213 1.804445 2.434142 11 12 13 11 H 0.000000 12 H 1.772349 0.000000 13 S 2.400905 2.349684 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8363695 5.7759955 3.0797794 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1478623321 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.638234287 A.U. after 11 cycles Convg = 0.1385D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006830336 0.012680977 0.001961947 2 1 -0.000274748 -0.002904754 -0.001933874 3 1 0.002141832 -0.003566044 0.002464764 4 1 0.002630992 -0.001171332 -0.001878469 5 6 -0.005220741 -0.013413574 -0.000673370 6 1 -0.001060339 0.002623205 0.000212438 7 1 0.002328871 0.002963019 -0.002514928 8 1 0.002346126 0.002581199 0.002481475 9 6 0.014492142 0.001516986 -0.002243308 10 1 -0.004104711 0.000241772 -0.002495617 11 1 -0.002917097 0.001141622 0.002440278 12 1 -0.001818762 -0.002066784 0.001110486 13 16 -0.001713229 -0.000626293 0.001068177 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492142 RMS 0.004480274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005630825 RMS 0.002391247 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.99D-03 DEPred=-5.83D-03 R= 1.54D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7338D-01 Trust test= 1.54D+00 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02352 0.02355 0.02355 0.02355 0.08097 Eigenvalues --- 0.08122 0.08146 0.08773 0.08832 0.08840 Eigenvalues --- 0.14102 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16296 0.24962 Eigenvalues --- 0.24999 0.28272 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.40709 0.42649 0.42655 RFO step: Lambda=-1.19080192D-03 EMin= 2.35206332D-02 Quartic linear search produced a step of 0.17496. Iteration 1 RMS(Cart)= 0.01094460 RMS(Int)= 0.00023511 Iteration 2 RMS(Cart)= 0.00019263 RMS(Int)= 0.00014724 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07183 -0.00307 0.00350 -0.00930 -0.00579 2.06604 R2 2.06943 -0.00381 0.00282 -0.01115 -0.00833 2.06110 R3 2.07244 -0.00302 0.00344 -0.00905 -0.00561 2.06683 R4 3.40726 0.00552 0.02360 0.01262 0.03623 3.44348 R5 2.07331 -0.00264 0.00382 -0.00813 -0.00431 2.06900 R6 2.07027 -0.00365 0.00294 -0.01071 -0.00776 2.06251 R7 2.07035 -0.00354 0.00297 -0.01036 -0.00739 2.06296 R8 3.40612 0.00532 0.02361 0.01202 0.03562 3.44174 R9 2.06934 -0.00380 0.00286 -0.01114 -0.00828 2.06106 R10 2.07092 -0.00339 0.00322 -0.01009 -0.00688 2.06404 R11 2.07286 -0.00271 0.00377 -0.00835 -0.00458 2.06828 R12 3.40991 0.00563 0.02357 0.01312 0.03669 3.44659 A1 1.94015 0.00207 0.00685 0.00938 0.01603 1.95618 A2 1.87681 0.00206 -0.00187 0.01759 0.01540 1.89221 A3 1.87850 -0.00109 -0.00512 -0.00542 -0.01077 1.86772 A4 1.93744 0.00209 0.00677 0.00981 0.01637 1.95381 A5 1.96107 -0.00405 0.00018 -0.02652 -0.02654 1.93453 A6 1.86587 -0.00104 -0.00728 -0.00393 -0.01145 1.85442 A7 1.90348 0.00199 0.00178 0.01400 0.01558 1.91906 A8 1.89649 0.00195 0.00078 0.01478 0.01533 1.91182 A9 1.83868 -0.00026 -0.00940 0.00254 -0.00707 1.83162 A10 1.95343 0.00229 0.00889 0.00836 0.01695 1.97038 A11 1.93871 -0.00325 -0.00089 -0.02140 -0.02254 1.91617 A12 1.92887 -0.00269 -0.00168 -0.01726 -0.01920 1.90967 A13 1.95349 0.00223 0.00899 0.00821 0.01692 1.97041 A14 1.92152 0.00197 0.00445 0.01134 0.01557 1.93709 A15 1.95190 -0.00394 -0.00056 -0.02594 -0.02674 1.92516 A16 1.88238 0.00200 -0.00092 0.01675 0.01555 1.89793 A17 1.90770 -0.00185 -0.00306 -0.01117 -0.01450 1.89320 A18 1.84234 -0.00036 -0.00944 0.00188 -0.00780 1.83454 A19 2.08315 0.00094 -0.00025 0.00368 0.00341 2.08656 A20 2.10302 -0.00077 0.00020 -0.00309 -0.00291 2.10012 A21 2.09698 -0.00017 0.00005 -0.00067 -0.00065 2.09634 D1 2.58183 0.00080 -0.00357 0.01405 0.01053 2.59236 D2 -0.56705 0.00057 -0.00472 0.00254 -0.00213 -0.56918 D3 -1.55972 0.00005 0.00165 0.00506 0.00671 -1.55301 D4 1.57459 -0.00017 0.00050 -0.00645 -0.00595 1.56863 D5 0.56988 -0.00054 0.00529 -0.00171 0.00353 0.57341 D6 -2.57900 -0.00077 0.00414 -0.01322 -0.00913 -2.58813 D7 3.07279 0.00000 -0.00095 -0.00352 -0.00447 3.06831 D8 -0.06155 0.00023 0.00019 0.00796 0.00817 -0.05337 D9 -1.15172 0.00054 -0.00501 0.00358 -0.00147 -1.15319 D10 1.99713 0.00077 -0.00386 0.01506 0.01118 2.00831 D11 1.02739 -0.00081 0.00460 -0.01373 -0.00911 1.01828 D12 -2.10695 -0.00058 0.00575 -0.00225 0.00353 -2.10341 D13 1.82678 0.00056 -0.00266 0.01296 0.01027 1.83705 D14 -1.32215 0.00033 -0.00382 0.00137 -0.00245 -1.32460 D15 -2.28324 -0.00069 0.00628 -0.00279 0.00347 -2.27977 D16 0.85101 -0.00091 0.00512 -0.01437 -0.00925 0.84176 D17 -0.26273 0.00057 -0.00173 0.01232 0.01061 -0.25212 D18 2.87152 0.00035 -0.00289 0.00074 -0.00210 2.86941 Item Value Threshold Converged? Maximum Force 0.005631 0.000015 NO RMS Force 0.002391 0.000010 NO Maximum Displacement 0.036228 0.000060 NO RMS Displacement 0.010933 0.000040 NO Predicted change in Energy=-7.229643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458968 2.494561 0.211912 2 1 0 1.064772 3.219232 0.762513 3 1 0 0.270793 2.812905 -0.814170 4 1 0 -0.469753 2.329143 0.765384 5 6 0 0.429046 -0.653363 0.241558 6 1 0 1.192333 -1.436353 0.186309 7 1 0 -0.135856 -0.748773 1.170540 8 1 0 -0.203916 -0.697174 -0.646805 9 6 0 3.184575 0.890507 0.248393 10 1 0 3.558000 0.636288 1.241104 11 1 0 3.524340 0.196906 -0.523925 12 1 0 3.482222 1.905059 -0.034434 13 16 0 1.360843 0.911519 0.244480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.090687 1.811473 0.000000 4 H 1.093717 1.773988 1.810366 0.000000 5 C 3.148205 3.958855 3.626929 3.158730 0.000000 6 H 3.998821 4.692841 4.461658 4.156539 1.094867 7 H 3.433947 4.165700 4.097558 3.122371 1.091433 8 H 3.371050 4.351319 3.545985 3.350155 1.091672 9 C 3.162792 3.190743 3.648942 3.961194 3.158563 10 H 3.757182 3.621717 4.446071 4.394867 3.528830 11 H 3.900921 4.103517 4.184886 4.707604 3.299964 12 H 3.090027 2.864653 3.427164 4.054339 3.992941 13 S 1.822213 2.383601 2.433971 2.373200 1.821293 6 7 8 9 10 6 H 0.000000 7 H 1.790409 0.000000 8 H 1.786050 1.819351 0.000000 9 C 3.063848 3.816131 3.847594 0.000000 10 H 3.317351 3.945623 4.415239 1.090665 0.000000 11 H 2.934319 4.142771 3.835932 1.092245 1.819208 12 H 4.056767 4.645996 4.553486 1.094487 1.800700 13 S 2.354630 2.419558 2.414694 1.823858 2.428274 11 12 13 11 H 0.000000 12 H 1.777404 0.000000 13 S 2.404546 2.359061 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7405503 5.7000248 3.0323612 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.0336892729 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639240182 A.U. after 9 cycles Convg = 0.8417D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002227827 0.003634701 0.001107329 2 1 0.000021382 -0.001304454 -0.001287519 3 1 0.000600150 -0.000962063 0.001094421 4 1 0.001052864 -0.000373301 -0.001351122 5 6 -0.000305364 -0.004698887 -0.001114173 6 1 -0.000895928 0.001327265 0.000212018 7 1 0.000591383 0.001204613 -0.001228861 8 1 0.000540930 0.000901639 0.001312765 9 6 0.004294699 0.001670762 -0.002345754 10 1 -0.001337516 -0.000147363 -0.001111975 11 1 -0.001012974 0.000188289 0.001439058 12 1 -0.000638745 -0.001252876 0.000902348 13 16 -0.000683056 -0.000188326 0.002371465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698887 RMS 0.001619720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001584529 RMS 0.000869983 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.01D-03 DEPred=-7.23D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0654D-01 Trust test= 1.39D+00 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02355 0.02355 0.02355 0.08223 Eigenvalues --- 0.08345 0.08367 0.08834 0.08931 0.08947 Eigenvalues --- 0.10917 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16283 0.24897 Eigenvalues --- 0.24996 0.27863 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37262 Eigenvalues --- 0.39394 0.42650 0.42656 RFO step: Lambda=-1.24707857D-04 EMin= 2.21960835D-02 Quartic linear search produced a step of 0.47278. Iteration 1 RMS(Cart)= 0.00850634 RMS(Int)= 0.00014513 Iteration 2 RMS(Cart)= 0.00012608 RMS(Int)= 0.00010110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00150 -0.00274 -0.00212 -0.00486 2.06118 R2 2.06110 -0.00141 -0.00394 -0.00090 -0.00484 2.05626 R3 2.06683 -0.00152 -0.00265 -0.00225 -0.00490 2.06192 R4 3.44348 0.00115 0.01713 -0.00127 0.01585 3.45934 R5 2.06900 -0.00158 -0.00204 -0.00295 -0.00499 2.06401 R6 2.06251 -0.00146 -0.00367 -0.00125 -0.00492 2.05759 R7 2.06296 -0.00142 -0.00349 -0.00124 -0.00474 2.05823 R8 3.44174 0.00112 0.01684 -0.00115 0.01569 3.45743 R9 2.06106 -0.00144 -0.00391 -0.00101 -0.00492 2.05614 R10 2.06404 -0.00145 -0.00325 -0.00155 -0.00480 2.05924 R11 2.06828 -0.00157 -0.00217 -0.00280 -0.00497 2.06331 R12 3.44659 0.00130 0.01734 -0.00086 0.01649 3.46308 A1 1.95618 0.00047 0.00758 -0.00285 0.00454 1.96073 A2 1.89221 0.00114 0.00728 0.00728 0.01452 1.90674 A3 1.86772 -0.00076 -0.00509 -0.00358 -0.00879 1.85894 A4 1.95381 0.00034 0.00774 -0.00310 0.00449 1.95830 A5 1.93453 -0.00104 -0.01255 0.00072 -0.01198 1.92255 A6 1.85442 -0.00020 -0.00541 0.00186 -0.00364 1.85077 A7 1.91906 0.00076 0.00736 0.00241 0.00971 1.92877 A8 1.91182 0.00077 0.00725 0.00372 0.01092 1.92274 A9 1.83162 0.00012 -0.00334 0.00321 -0.00018 1.83143 A10 1.97038 0.00039 0.00801 -0.00505 0.00269 1.97307 A11 1.91617 -0.00132 -0.01066 -0.00388 -0.01471 1.90146 A12 1.90967 -0.00075 -0.00908 0.00021 -0.00902 1.90065 A13 1.97041 0.00037 0.00800 -0.00516 0.00258 1.97299 A14 1.93709 0.00052 0.00736 -0.00035 0.00691 1.94400 A15 1.92516 -0.00142 -0.01264 -0.00324 -0.01606 1.90910 A16 1.89793 0.00094 0.00735 0.00595 0.01327 1.91120 A17 1.89320 -0.00062 -0.00685 -0.00070 -0.00771 1.88549 A18 1.83454 0.00021 -0.00369 0.00426 0.00052 1.83506 A19 2.08656 0.00032 0.00161 0.00007 0.00153 2.08809 A20 2.10012 -0.00028 -0.00138 -0.00036 -0.00188 2.09824 A21 2.09634 -0.00005 -0.00031 -0.00012 -0.00057 2.09577 D1 2.59236 0.00068 0.00498 0.01595 0.02087 2.61323 D2 -0.56918 0.00023 -0.00101 -0.00829 -0.00936 -0.57854 D3 -1.55301 0.00014 0.00317 0.01057 0.01376 -1.53925 D4 1.56863 -0.00032 -0.00281 -0.01367 -0.01647 1.55216 D5 0.57341 -0.00018 0.00167 0.00839 0.01010 0.58351 D6 -2.58813 -0.00063 -0.00432 -0.01585 -0.02013 -2.60826 D7 3.06831 -0.00010 -0.00211 -0.00934 -0.01148 3.05683 D8 -0.05337 0.00036 0.00386 0.01485 0.01872 -0.03465 D9 -1.15319 0.00021 -0.00069 -0.00667 -0.00747 -1.16066 D10 2.00831 0.00066 0.00528 0.01752 0.02273 2.03104 D11 1.01828 -0.00070 -0.00431 -0.01550 -0.01973 0.99854 D12 -2.10341 -0.00024 0.00167 0.00869 0.01047 -2.09294 D13 1.83705 0.00057 0.00485 0.01754 0.02230 1.85935 D14 -1.32460 0.00012 -0.00116 -0.00684 -0.00804 -1.33264 D15 -2.27977 -0.00032 0.00164 0.00849 0.01020 -2.26957 D16 0.84176 -0.00078 -0.00437 -0.01588 -0.02014 0.82162 D17 -0.25212 0.00057 0.00502 0.01718 0.02214 -0.22998 D18 2.86941 0.00012 -0.00100 -0.00720 -0.00820 2.86121 Item Value Threshold Converged? Maximum Force 0.001585 0.000015 NO RMS Force 0.000870 0.000010 NO Maximum Displacement 0.030924 0.000060 NO RMS Displacement 0.008504 0.000040 NO Predicted change in Energy=-1.693362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453639 2.501059 0.215282 2 1 0 1.065549 3.222615 0.758068 3 1 0 0.275790 2.801821 -0.815219 4 1 0 -0.475582 2.333907 0.762235 5 6 0 0.428271 -0.662765 0.241710 6 1 0 1.192098 -1.441483 0.185847 7 1 0 -0.138020 -0.749564 1.167629 8 1 0 -0.200833 -0.689470 -0.646996 9 6 0 3.192835 0.894085 0.245847 10 1 0 3.559595 0.631714 1.236062 11 1 0 3.517225 0.198159 -0.527402 12 1 0 3.485405 1.908918 -0.031047 13 16 0 1.360397 0.911462 0.260844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090731 0.000000 3 H 1.088127 1.809977 0.000000 4 H 1.091123 1.779018 1.808830 0.000000 5 C 3.164035 3.971011 3.625424 3.173001 0.000000 6 H 4.011212 4.700773 4.455040 4.167367 1.092225 7 H 3.438542 4.170675 4.088430 3.128272 1.088827 8 H 3.369173 4.345381 3.527687 3.346973 1.089166 9 C 3.175924 3.195273 3.643414 3.974548 3.172793 10 H 3.766086 3.627880 4.438524 4.405068 3.531232 11 H 3.903907 4.100060 4.167589 4.708195 3.297630 12 H 3.098856 2.864299 3.422547 4.061937 4.004249 13 S 1.830602 2.382352 2.430585 2.376040 1.829594 6 7 8 9 10 6 H 0.000000 7 H 1.792166 0.000000 8 H 1.788689 1.816706 0.000000 9 C 3.075943 3.826991 3.849909 0.000000 10 H 3.317550 3.947780 4.408202 1.088062 0.000000 11 H 2.933150 4.139097 3.824414 1.089705 1.816472 12 H 4.065893 4.651188 4.551852 1.091857 1.800644 13 S 2.360148 2.413818 2.413420 1.832582 2.421937 11 12 13 11 H 0.000000 12 H 1.781594 0.000000 13 S 2.404588 2.365539 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7019546 5.6694204 3.0126999 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6030224570 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639479248 A.U. after 9 cycles Convg = 0.9483D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291907 -0.000692854 -0.001208424 2 1 0.000186121 -0.000053118 -0.000232363 3 1 -0.000233442 0.000433585 -0.000059890 4 1 -0.000032385 -0.000110615 -0.000256584 5 6 0.000919237 0.000217551 -0.001918592 6 1 -0.000168564 0.000059362 0.000119690 7 1 -0.000198292 0.000205563 0.000000378 8 1 -0.000319695 -0.000242342 0.000088598 9 6 -0.000614064 0.000514326 -0.002408796 10 1 -0.000041899 -0.000224577 0.000105312 11 1 0.000304346 -0.000157722 0.000182989 12 1 0.000092563 -0.000116133 0.000273008 13 16 -0.000185834 0.000166975 0.005314675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314675 RMS 0.001042373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000719451 RMS 0.000374159 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.39D-04 DEPred=-1.69D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 8.50D-02 DXNew= 1.4270D+00 2.5486D-01 Trust test= 1.41D+00 RLast= 8.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00927 0.02354 0.02355 0.02356 0.08233 Eigenvalues --- 0.08483 0.08486 0.08836 0.08965 0.08980 Eigenvalues --- 0.13980 0.15858 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16090 0.19116 0.24935 Eigenvalues --- 0.24974 0.27974 0.37096 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37235 Eigenvalues --- 0.42194 0.42653 0.42897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.66524968D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58067 -0.58067 Iteration 1 RMS(Cart)= 0.01996401 RMS(Int)= 0.00058506 Iteration 2 RMS(Cart)= 0.00074890 RMS(Int)= 0.00033426 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06118 -0.00005 -0.00282 -0.00282 -0.00564 2.05554 R2 2.05626 0.00021 -0.00281 -0.00234 -0.00515 2.05111 R3 2.06192 -0.00008 -0.00285 -0.00294 -0.00579 2.05613 R4 3.45934 -0.00043 0.00921 0.01161 0.02081 3.48015 R5 2.06401 -0.00017 -0.00290 -0.00301 -0.00591 2.05810 R6 2.05759 0.00009 -0.00286 -0.00275 -0.00561 2.05198 R7 2.05823 0.00012 -0.00275 -0.00249 -0.00524 2.05299 R8 3.45743 -0.00031 0.00911 0.01185 0.02096 3.47839 R9 2.05614 0.00014 -0.00286 -0.00266 -0.00552 2.05062 R10 2.05924 0.00006 -0.00279 -0.00261 -0.00540 2.05384 R11 2.06331 -0.00015 -0.00289 -0.00301 -0.00589 2.05742 R12 3.46308 -0.00024 0.00957 0.01252 0.02210 3.48517 A1 1.96073 -0.00025 0.00264 0.00231 0.00477 1.96550 A2 1.90674 0.00025 0.00843 0.01058 0.01898 1.92572 A3 1.85894 -0.00028 -0.00510 -0.00777 -0.01298 1.84596 A4 1.95830 -0.00026 0.00261 0.00252 0.00503 1.96333 A5 1.92255 0.00068 -0.00696 -0.00366 -0.01074 1.91181 A6 1.85077 -0.00014 -0.00211 -0.00491 -0.00709 1.84369 A7 1.92877 0.00004 0.00564 0.00655 0.01214 1.94091 A8 1.92274 -0.00008 0.00634 0.00738 0.01371 1.93645 A9 1.83143 0.00015 -0.00011 0.00002 -0.00011 1.83132 A10 1.97307 -0.00027 0.00156 0.00101 0.00228 1.97534 A11 1.90146 -0.00035 -0.00854 -0.01338 -0.02209 1.87937 A12 1.90065 0.00055 -0.00524 -0.00211 -0.00750 1.89314 A13 1.97299 -0.00026 0.00150 0.00097 0.00217 1.97516 A14 1.94400 -0.00006 0.00401 0.00453 0.00848 1.95247 A15 1.90910 -0.00035 -0.00933 -0.01484 -0.02434 1.88476 A16 1.91120 -0.00001 0.00771 0.00922 0.01690 1.92810 A17 1.88549 0.00048 -0.00448 -0.00125 -0.00588 1.87961 A18 1.83506 0.00025 0.00030 0.00102 0.00127 1.83633 A19 2.08809 0.00003 0.00089 0.00050 0.00005 2.08814 A20 2.09824 -0.00003 -0.00109 -0.00226 -0.00465 2.09359 A21 2.09577 -0.00005 -0.00033 -0.00149 -0.00313 2.09264 D1 2.61323 0.00056 0.01212 0.04079 0.05285 2.66609 D2 -0.57854 -0.00045 -0.00543 -0.03390 -0.03939 -0.61793 D3 -1.53925 0.00049 0.00799 0.03666 0.04468 -1.49456 D4 1.55216 -0.00053 -0.00956 -0.03803 -0.04756 1.50460 D5 0.58351 0.00047 0.00587 0.03465 0.04054 0.62405 D6 -2.60826 -0.00055 -0.01169 -0.04004 -0.05171 -2.65997 D7 3.05683 -0.00035 -0.00667 -0.03046 -0.03719 3.01964 D8 -0.03465 0.00067 0.01087 0.04415 0.05505 0.02040 D9 -1.16066 -0.00039 -0.00434 -0.02935 -0.03384 -1.19450 D10 2.03104 0.00062 0.01320 0.04526 0.05840 2.08944 D11 0.99854 -0.00060 -0.01146 -0.03803 -0.04942 0.94913 D12 -2.09294 0.00041 0.00608 0.03658 0.04282 -2.05012 D13 1.85935 0.00061 0.01295 0.04501 0.05777 1.91712 D14 -1.33264 -0.00040 -0.00467 -0.02996 -0.03463 -1.36727 D15 -2.26957 0.00038 0.00592 0.03617 0.04211 -2.22746 D16 0.82162 -0.00064 -0.01170 -0.03880 -0.05028 0.77133 D17 -0.22998 0.00072 0.01286 0.04670 0.05944 -0.17053 D18 2.86121 -0.00030 -0.00476 -0.02826 -0.03295 2.82826 Item Value Threshold Converged? Maximum Force 0.000719 0.000015 NO RMS Force 0.000374 0.000010 NO Maximum Displacement 0.094389 0.000060 NO RMS Displacement 0.019950 0.000040 NO Predicted change in Energy=-2.105480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447406 2.508848 0.219867 2 1 0 1.064360 3.232070 0.748557 3 1 0 0.287900 2.777118 -0.819693 4 1 0 -0.485503 2.344634 0.755206 5 6 0 0.427621 -0.674201 0.242557 6 1 0 1.192827 -1.447113 0.185987 7 1 0 -0.148255 -0.757975 1.159314 8 1 0 -0.189590 -0.672466 -0.651479 9 6 0 3.202578 0.898525 0.242187 10 1 0 3.572545 0.622818 1.224348 11 1 0 3.499164 0.201882 -0.537532 12 1 0 3.485688 1.914697 -0.027251 13 16 0 1.359626 0.911619 0.310793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087748 0.000000 3 H 1.085401 1.808115 0.000000 4 H 1.088059 1.785962 1.807070 0.000000 5 C 3.183192 3.990041 3.613793 3.195305 0.000000 6 H 4.025721 4.714630 4.435584 4.185469 1.089097 7 H 3.451015 4.190419 4.074749 3.146939 1.085861 8 H 3.359429 4.333346 3.486534 3.342038 1.086395 9 C 3.191333 3.205279 3.626575 3.994541 3.189648 10 H 3.785840 3.650420 4.428092 4.433114 3.540723 11 H 3.899868 4.094427 4.125975 4.705330 3.287923 12 H 3.105678 2.863595 3.405522 4.070312 4.015839 13 S 1.841617 2.379771 2.430366 2.378137 1.840684 6 7 8 9 10 6 H 0.000000 7 H 1.794652 0.000000 8 H 1.792346 1.813283 0.000000 9 C 3.089381 3.848791 3.843625 0.000000 10 H 3.320522 3.969278 4.398880 1.085141 0.000000 11 H 2.926065 4.135732 3.792674 1.086847 1.812951 12 H 4.074855 4.664403 4.537701 1.088739 1.800832 13 S 2.367914 2.404421 2.415649 1.844275 2.411431 11 12 13 11 H 0.000000 12 H 1.787262 0.000000 13 S 2.408528 2.374990 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6508295 5.6294304 2.9897302 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.0340514183 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640041319 A.U. after 10 cycles Convg = 0.5871D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003469933 -0.006193441 -0.005690175 2 1 0.000440258 0.001328424 0.001054437 3 1 -0.001306989 0.002213165 -0.001389308 4 1 -0.001300249 0.000143030 0.001072907 5 6 0.002393582 0.006332481 -0.004468335 6 1 0.000679146 -0.001485892 0.000044652 7 1 -0.001040057 -0.000758856 0.001436227 8 1 -0.001312776 -0.001791997 -0.001401837 9 6 -0.006676321 -0.000959548 -0.004085912 10 1 0.001222698 -0.000336711 0.001509646 11 1 0.002003093 -0.000432036 -0.001386706 12 1 0.001082589 0.001237014 -0.000460060 13 16 0.000345095 0.000704369 0.013764463 ------------------------------------------------------------------- Cartesian Forces: Max 0.013764463 RMS 0.003364676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003263365 RMS 0.001479492 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.62D-04 DEPred=-2.11D-04 R= 2.67D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4270D+00 6.2866D-01 Trust test= 2.67D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13490 0.00587 0.02354 0.02355 0.02360 Eigenvalues --- 0.08496 0.08613 0.08655 0.08927 0.09004 Eigenvalues --- 0.09023 0.15079 0.15806 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16166 0.24552 Eigenvalues --- 0.24771 0.26735 0.31085 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37459 0.42638 0.42654 RFO step: Lambda=-1.35667859D-01 EMin=-1.34900699D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.12D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.90D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05491356 RMS(Int)= 0.00520188 Iteration 2 RMS(Cart)= 0.00510267 RMS(Int)= 0.00316505 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00316503 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00316503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 0.00165 0.00000 0.06947 0.06947 2.12501 R2 2.05111 0.00207 0.00000 0.07775 0.07775 2.12886 R3 2.05613 0.00162 0.00000 0.06897 0.06897 2.12511 R4 3.48015 -0.00258 0.00000 -0.13455 -0.13455 3.34560 R5 2.05810 0.00153 0.00000 0.06855 0.06855 2.12665 R6 2.05198 0.00182 0.00000 0.07272 0.07272 2.12470 R7 2.05299 0.00190 0.00000 0.07335 0.07335 2.12633 R8 3.47839 -0.00218 0.00000 -0.12527 -0.12527 3.35312 R9 2.05062 0.00187 0.00000 0.07362 0.07362 2.12424 R10 2.05384 0.00182 0.00000 0.07239 0.07239 2.12623 R11 2.05742 0.00155 0.00000 0.06864 0.06864 2.12606 R12 3.48517 -0.00220 0.00000 -0.13096 -0.13096 3.35422 A1 1.96550 -0.00108 0.00000 -0.05754 -0.06471 1.90079 A2 1.92572 -0.00079 0.00000 -0.09431 -0.09441 1.83131 A3 1.84596 0.00008 0.00000 0.04125 0.03653 1.88249 A4 1.96333 -0.00103 0.00000 -0.05237 -0.05592 1.90741 A5 1.91181 0.00326 0.00000 0.17673 0.17083 2.08264 A6 1.84369 -0.00023 0.00000 0.00160 -0.00070 1.84299 A7 1.94091 -0.00078 0.00000 -0.07218 -0.07232 1.86859 A8 1.93645 -0.00123 0.00000 -0.08706 -0.08797 1.84848 A9 1.83132 0.00025 0.00000 0.00778 0.00722 1.83854 A10 1.97534 -0.00098 0.00000 -0.04726 -0.05582 1.91953 A11 1.87937 0.00042 0.00000 0.07613 0.07051 1.94988 A12 1.89314 0.00260 0.00000 0.13994 0.13426 2.02740 A13 1.97516 -0.00092 0.00000 -0.04464 -0.05249 1.92267 A14 1.95247 -0.00074 0.00000 -0.05647 -0.05720 1.89527 A15 1.88476 0.00051 0.00000 0.08325 0.07798 1.96274 A16 1.92810 -0.00133 0.00000 -0.10092 -0.10148 1.82662 A17 1.87961 0.00224 0.00000 0.12232 0.11726 1.99687 A18 1.83633 0.00054 0.00000 0.01484 0.01417 1.85050 A19 2.08814 -0.00043 0.00000 -0.02492 -0.02837 2.05977 A20 2.09359 0.00018 0.00000 0.00995 0.00569 2.09928 A21 2.09264 -0.00009 0.00000 -0.00509 -0.00898 2.08366 D1 2.66609 0.00085 0.00000 0.03488 0.03217 2.69826 D2 -0.61793 -0.00185 0.00000 -0.12660 -0.12896 -0.74689 D3 -1.49456 0.00140 0.00000 0.08766 0.08875 -1.40582 D4 1.50460 -0.00130 0.00000 -0.07382 -0.07238 1.43222 D5 0.62405 0.00182 0.00000 0.12235 0.12344 0.74750 D6 -2.65997 -0.00088 0.00000 -0.03913 -0.03768 -2.69765 D7 3.01964 -0.00101 0.00000 -0.06752 -0.06634 2.95330 D8 0.02040 0.00166 0.00000 0.09263 0.09207 0.11247 D9 -1.19450 -0.00159 0.00000 -0.11047 -0.11257 -1.30707 D10 2.08944 0.00109 0.00000 0.04967 0.04584 2.13529 D11 0.94913 -0.00098 0.00000 -0.03855 -0.03503 0.91410 D12 -2.05012 0.00169 0.00000 0.12159 0.12338 -1.92673 D13 1.91712 0.00121 0.00000 0.05918 0.05734 1.97446 D14 -1.36727 -0.00152 0.00000 -0.10434 -0.10755 -1.47482 D15 -2.22746 0.00173 0.00000 0.12620 0.12948 -2.09799 D16 0.77133 -0.00101 0.00000 -0.03732 -0.03541 0.73593 D17 -0.17053 0.00153 0.00000 0.07561 0.07622 -0.09431 D18 2.82826 -0.00120 0.00000 -0.08791 -0.08866 2.73960 Item Value Threshold Converged? Maximum Force 0.003263 0.000015 NO RMS Force 0.001479 0.000010 NO Maximum Displacement 0.156499 0.000060 NO RMS Displacement 0.054589 0.000040 NO Predicted change in Energy=-3.022199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492496 2.446478 0.193795 2 1 0 1.060564 3.240078 0.752380 3 1 0 0.263590 2.822867 -0.843044 4 1 0 -0.468525 2.322288 0.764451 5 6 0 0.439592 -0.591386 0.244658 6 1 0 1.211086 -1.409465 0.199819 7 1 0 -0.190784 -0.781995 1.155942 8 1 0 -0.184262 -0.704444 -0.684920 9 6 0 3.132265 0.871188 0.257000 10 1 0 3.629086 0.619738 1.233492 11 1 0 3.520630 0.201460 -0.559462 12 1 0 3.447860 1.906562 -0.049859 13 16 0 1.362771 0.917087 0.388608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124509 0.000000 3 H 1.126544 1.831560 0.000000 4 H 1.124559 1.783423 1.835923 0.000000 5 C 3.038750 3.914525 3.587645 3.095860 0.000000 6 H 3.922334 4.684681 4.460712 4.131087 1.125375 7 H 3.437389 4.231526 4.146979 3.141174 1.124342 8 H 3.340427 4.378890 3.559143 3.367875 1.125208 9 C 3.074722 3.185748 3.639841 3.915212 3.064272 10 H 3.775731 3.700670 4.526847 4.461960 3.552110 11 H 3.844099 4.123840 4.190525 4.707867 3.281464 12 H 3.014142 2.849743 3.407100 4.021690 3.921244 13 S 1.770415 2.370643 2.521342 2.338694 1.774393 6 7 8 9 10 6 H 0.000000 7 H 1.809180 0.000000 8 H 1.796334 1.842507 0.000000 9 C 2.982545 3.818870 3.790670 0.000000 10 H 3.321576 4.069678 4.469383 1.124097 0.000000 11 H 2.916432 4.205281 3.816101 1.125154 1.844289 12 H 4.007684 4.682096 4.518070 1.125061 1.826403 13 S 2.339122 2.426770 2.484982 1.774975 2.436889 11 12 13 11 H 0.000000 12 H 1.781113 0.000000 13 S 2.463192 2.349236 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9669791 5.8504488 3.1623121 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.0831395343 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.631695359 A.U. after 11 cycles Convg = 0.5555D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022407142 0.041011946 -0.002062887 2 1 -0.006184397 -0.015576982 -0.009642108 3 1 0.008209867 -0.014493574 0.015793369 4 1 0.015634639 -0.000798594 -0.010433952 5 6 -0.014650432 -0.044220143 -0.010758437 6 1 -0.011122923 0.014376995 0.002007205 7 1 0.012240940 0.009557364 -0.014764387 8 1 0.012348558 0.009342965 0.014667184 9 6 0.045677395 0.006450980 -0.018026469 10 1 -0.015282335 0.003323117 -0.015530133 11 1 -0.012554911 0.008627440 0.013831635 12 1 -0.006744938 -0.015546262 0.007227102 13 16 -0.005164321 -0.002055250 0.027691877 ------------------------------------------------------------------- Cartesian Forces: Max 0.045677395 RMS 0.017154374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021046290 RMS 0.009675586 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79128. Iteration 1 RMS(Cart)= 0.04239067 RMS(Int)= 0.00273587 Iteration 2 RMS(Cart)= 0.00319307 RMS(Int)= 0.00051147 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00051146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12501 -0.01891 -0.05497 0.00000 -0.05497 2.07004 R2 2.12886 -0.02105 -0.06152 0.00000 -0.06152 2.06734 R3 2.12511 -0.01857 -0.05458 0.00000 -0.05458 2.07053 R4 3.34560 0.01179 0.10647 0.00000 0.10647 3.45207 R5 2.12665 -0.01816 -0.05425 0.00000 -0.05425 2.07240 R6 2.12470 -0.02045 -0.05754 0.00000 -0.05754 2.06716 R7 2.12633 -0.01990 -0.05804 0.00000 -0.05804 2.06830 R8 3.35312 0.01064 0.09913 0.00000 0.09913 3.45224 R9 2.12424 -0.02099 -0.05825 0.00000 -0.05825 2.06598 R10 2.12623 -0.01951 -0.05728 0.00000 -0.05728 2.06895 R11 2.12606 -0.01817 -0.05431 0.00000 -0.05431 2.07174 R12 3.35422 0.01191 0.10362 0.00000 0.10362 3.45784 A1 1.90079 0.00678 0.05120 0.00000 0.05240 1.95319 A2 1.83131 0.00432 0.07470 0.00000 0.07480 1.90611 A3 1.88249 -0.00187 -0.02890 0.00000 -0.02823 1.85426 A4 1.90741 0.00530 0.04425 0.00000 0.04487 1.95229 A5 2.08264 -0.01290 -0.13517 0.00000 -0.13430 1.94834 A6 1.84299 0.00018 0.00056 0.00000 0.00092 1.84391 A7 1.86859 0.00396 0.05722 0.00000 0.05731 1.92590 A8 1.84848 0.00541 0.06961 0.00000 0.06980 1.91828 A9 1.83854 0.00096 -0.00571 0.00000 -0.00558 1.83296 A10 1.91953 0.00717 0.04417 0.00000 0.04559 1.96511 A11 1.94988 -0.00678 -0.05579 0.00000 -0.05500 1.89488 A12 2.02740 -0.00923 -0.10623 0.00000 -0.10541 1.92199 A13 1.92267 0.00666 0.04154 0.00000 0.04284 1.96551 A14 1.89527 0.00362 0.04526 0.00000 0.04543 1.94071 A15 1.96274 -0.00831 -0.06170 0.00000 -0.06095 1.90178 A16 1.82662 0.00555 0.08030 0.00000 0.08044 1.90706 A17 1.99687 -0.00683 -0.09278 0.00000 -0.09205 1.90481 A18 1.85050 0.00068 -0.01121 0.00000 -0.01107 1.83943 A19 2.05977 0.00256 0.02245 0.00000 0.02305 2.08282 A20 2.09928 -0.00291 -0.00451 0.00000 -0.00383 2.09546 A21 2.08366 -0.00131 0.00711 0.00000 0.00775 2.09141 D1 2.69826 0.00525 -0.02546 0.00000 -0.02499 2.67327 D2 -0.74689 -0.00102 0.10204 0.00000 0.10247 -0.64442 D3 -1.40582 0.00286 -0.07022 0.00000 -0.07043 -1.47625 D4 1.43222 -0.00341 0.05727 0.00000 0.05702 1.48924 D5 0.74750 0.00107 -0.09768 0.00000 -0.09787 0.64962 D6 -2.69765 -0.00520 0.02982 0.00000 0.02958 -2.66807 D7 2.95330 -0.00258 0.05250 0.00000 0.05231 3.00561 D8 0.11247 0.00393 -0.07285 0.00000 -0.07276 0.03970 D9 -1.30707 -0.00070 0.08907 0.00000 0.08947 -1.21760 D10 2.13529 0.00581 -0.03628 0.00000 -0.03561 2.09968 D11 0.91410 -0.00485 0.02772 0.00000 0.02710 0.94119 D12 -1.92673 0.00165 -0.09763 0.00000 -0.09798 -2.02472 D13 1.97446 0.00470 -0.04537 0.00000 -0.04504 1.92942 D14 -1.47482 -0.00099 0.08510 0.00000 0.08567 -1.38914 D15 -2.09799 0.00087 -0.10245 0.00000 -0.10304 -2.20103 D16 0.73593 -0.00482 0.02802 0.00000 0.02767 0.76360 D17 -0.09431 0.00447 -0.06031 0.00000 -0.06042 -0.15473 D18 2.73960 -0.00122 0.07016 0.00000 0.07029 2.80990 Item Value Threshold Converged? Maximum Force 0.021046 0.000015 NO RMS Force 0.009676 0.000010 NO Maximum Displacement 0.124272 0.000060 NO RMS Displacement 0.043022 0.000040 NO Predicted change in Energy=-5.229530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456516 2.496099 0.214426 2 1 0 1.063480 3.234272 0.749813 3 1 0 0.282355 2.787764 -0.825483 4 1 0 -0.482476 2.339667 0.756951 5 6 0 0.430031 -0.657147 0.242974 6 1 0 1.196721 -1.439407 0.188756 7 1 0 -0.157651 -0.763452 1.159451 8 1 0 -0.189695 -0.679510 -0.658891 9 6 0 3.188348 0.892927 0.244989 10 1 0 3.585337 0.621929 1.226928 11 1 0 3.504688 0.201259 -0.542541 12 1 0 3.478214 1.913338 -0.031879 13 16 0 1.360500 0.912718 0.327365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095420 0.000000 3 H 1.093989 1.814134 0.000000 4 H 1.095678 1.786155 1.813795 0.000000 5 C 3.153486 3.975083 3.609823 3.174545 0.000000 6 H 4.004593 4.709120 4.442265 4.174200 1.096669 7 H 3.448905 4.200091 4.092029 3.145929 1.093893 8 H 3.356302 4.344259 3.503223 3.347501 1.094496 9 C 3.167649 3.201844 3.630581 3.978708 3.164024 10 H 3.785128 3.662203 4.451170 4.440564 3.544031 11 H 3.889813 4.102297 4.141678 4.707329 3.287463 12 H 3.087222 2.861267 3.407043 4.060921 3.996794 13 S 1.826756 2.378297 2.450969 2.370082 1.826847 6 7 8 9 10 6 H 0.000000 7 H 1.798190 0.000000 8 H 1.793906 1.820561 0.000000 9 C 3.067494 3.843897 3.834153 0.000000 10 H 3.321505 3.991716 4.415985 1.093272 0.000000 11 H 2.924601 4.152129 3.799705 1.094843 1.820574 12 H 4.061378 4.669474 4.535368 1.096320 1.806601 13 S 2.361890 2.409709 2.431254 1.829811 2.417369 11 12 13 11 H 0.000000 12 H 1.786811 0.000000 13 S 2.420838 2.369602 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7144921 5.6731205 3.0235262 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6199120309 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640675528 A.U. after 11 cycles Convg = 0.3609D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459094 0.002910801 -0.005191281 2 1 -0.001368028 -0.002407550 -0.001401179 3 1 0.000635982 -0.001223811 0.002962714 4 1 0.002632329 0.000096230 -0.001501693 5 6 -0.001037286 -0.003416151 -0.005755426 6 1 -0.002108271 0.002087488 0.000497980 7 1 0.001933074 0.001229274 -0.002524475 8 1 0.001925262 0.000263201 0.002437531 9 6 0.003566190 0.000411111 -0.006691620 10 1 -0.002174954 0.000633864 -0.002680779 11 1 -0.001019424 0.001949546 0.002173739 12 1 -0.000628955 -0.002704107 0.001160456 13 16 -0.000896824 0.000170104 0.016514032 ------------------------------------------------------------------- Cartesian Forces: Max 0.016514032 RMS 0.003600087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003354481 RMS 0.001722731 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02079 0.02352 0.02354 0.02356 0.06976 Eigenvalues --- 0.08345 0.08422 0.08786 0.08872 0.08944 Eigenvalues --- 0.09593 0.15053 0.15714 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16078 0.24515 Eigenvalues --- 0.24651 0.27231 0.36105 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39331 0.42649 0.42655 RFO step: Lambda=-2.32512249D-02 EMin=-2.07944436D-02 Quartic linear search produced a step of -0.00231. Iteration 1 RMS(Cart)= 0.06852422 RMS(Int)= 0.02839412 Iteration 2 RMS(Cart)= 0.02979798 RMS(Int)= 0.00816571 Iteration 3 RMS(Cart)= 0.00064809 RMS(Int)= 0.00815514 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00815514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 -0.00307 -0.00003 -0.00563 -0.00567 2.06438 R2 2.06734 -0.00324 -0.00004 -0.00570 -0.00574 2.06160 R3 2.07053 -0.00301 -0.00003 -0.00535 -0.00538 2.06515 R4 3.45207 -0.00044 0.00006 0.00949 0.00955 3.46162 R5 2.07240 -0.00299 -0.00003 -0.00316 -0.00320 2.06921 R6 2.06716 -0.00327 -0.00003 -0.00880 -0.00884 2.05832 R7 2.06830 -0.00310 -0.00004 -0.00563 -0.00567 2.06263 R8 3.45224 -0.00026 0.00006 0.01588 0.01594 3.46818 R9 2.06598 -0.00335 -0.00004 -0.00972 -0.00976 2.05623 R10 2.06895 -0.00309 -0.00003 -0.00568 -0.00572 2.06323 R11 2.07174 -0.00298 -0.00003 -0.00350 -0.00353 2.06822 R12 3.45784 0.00001 0.00006 0.01906 0.01912 3.47696 A1 1.95319 0.00049 0.00003 0.00525 0.00543 1.95862 A2 1.90611 0.00042 0.00005 0.00840 0.00751 1.91362 A3 1.85426 -0.00058 -0.00002 -0.02964 -0.02989 1.82436 A4 1.95229 0.00033 0.00003 0.00680 0.00713 1.95942 A5 1.94834 -0.00041 -0.00008 0.04434 0.04447 1.99280 A6 1.84391 -0.00033 0.00000 -0.03942 -0.03958 1.80432 A7 1.92590 0.00036 0.00003 0.00780 0.00729 1.93319 A8 1.91828 0.00025 0.00004 0.00068 0.00023 1.91851 A9 1.83296 0.00035 0.00000 0.00277 0.00230 1.83526 A10 1.96511 0.00059 0.00002 0.00893 0.00953 1.97464 A11 1.89488 -0.00146 -0.00004 -0.06685 -0.06678 1.82810 A12 1.92199 -0.00014 -0.00007 0.04584 0.04583 1.96781 A13 1.96551 0.00056 0.00002 0.00978 0.01052 1.97603 A14 1.94071 0.00029 0.00003 0.00848 0.00814 1.94885 A15 1.90178 -0.00170 -0.00004 -0.07879 -0.07860 1.82318 A16 1.90706 0.00020 0.00005 -0.00216 -0.00294 1.90411 A17 1.90481 0.00010 -0.00006 0.04977 0.04967 1.95448 A18 1.83943 0.00053 -0.00001 0.01390 0.01332 1.85276 A19 2.08282 0.00017 0.00001 -0.01973 -0.05335 2.02947 A20 2.09546 -0.00042 0.00000 -0.02620 -0.05902 2.03644 A21 2.09141 -0.00028 0.00000 -0.02542 -0.05834 2.03307 D1 2.67327 0.00176 -0.00002 0.22071 0.21911 2.89237 D2 -0.64442 -0.00172 0.00006 -0.24289 -0.24027 -0.88470 D3 -1.47625 0.00175 -0.00004 0.23418 0.23213 -1.24412 D4 1.48924 -0.00174 0.00004 -0.22942 -0.22725 1.26199 D5 0.64962 0.00170 -0.00006 0.24275 0.24007 0.88970 D6 -2.66807 -0.00178 0.00002 -0.22085 -0.21931 -2.88738 D7 3.00561 -0.00135 0.00003 -0.18928 -0.18731 2.81830 D8 0.03970 0.00214 -0.00004 0.27331 0.27125 0.31095 D9 -1.21760 -0.00146 0.00005 -0.21105 -0.20855 -1.42615 D10 2.09968 0.00203 -0.00002 0.25153 0.25001 2.34968 D11 0.94119 -0.00177 0.00002 -0.21463 -0.21307 0.72812 D12 -2.02472 0.00171 -0.00006 0.24795 0.24548 -1.77923 D13 1.92942 0.00195 -0.00003 0.25112 0.24885 2.17827 D14 -1.38914 -0.00150 0.00005 -0.21419 -0.21099 -1.60013 D15 -2.20103 0.00162 -0.00006 0.24450 0.24110 -1.95993 D16 0.76360 -0.00183 0.00002 -0.22081 -0.21873 0.54487 D17 -0.15473 0.00218 -0.00004 0.27369 0.27114 0.11641 D18 2.80990 -0.00127 0.00004 -0.19162 -0.18869 2.62120 Item Value Threshold Converged? Maximum Force 0.003354 0.000015 NO RMS Force 0.001723 0.000010 NO Maximum Displacement 0.479651 0.000060 NO RMS Displacement 0.090239 0.000040 NO Predicted change in Energy=-1.738839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469491 2.475331 0.216901 2 1 0 1.057976 3.248828 0.715671 3 1 0 0.339673 2.677611 -0.847246 4 1 0 -0.485023 2.349339 0.733914 5 6 0 0.442194 -0.639035 0.244768 6 1 0 1.209981 -1.417961 0.192304 7 1 0 -0.192949 -0.781095 1.118155 8 1 0 -0.117566 -0.604876 -0.691643 9 6 0 3.165220 0.894147 0.236277 10 1 0 3.618540 0.598496 1.180242 11 1 0 3.415831 0.225494 -0.589654 12 1 0 3.434968 1.918757 -0.038015 13 16 0 1.358033 0.915420 0.581185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092421 0.000000 3 H 1.090953 1.812445 0.000000 4 H 1.092828 1.786130 1.813271 0.000000 5 C 3.114611 3.964394 3.493300 3.166919 0.000000 6 H 3.963163 4.698504 4.314141 4.166405 1.094977 7 H 3.443167 4.238760 4.013618 3.167422 1.089217 8 H 3.264624 4.267724 3.317831 3.300701 1.091497 9 C 3.125296 3.196063 3.512618 3.960997 3.124994 10 H 3.790389 3.714374 4.380000 4.483736 3.534936 11 H 3.793839 4.050173 3.942331 4.634567 3.207209 12 H 3.028005 2.826167 3.288095 4.018408 3.947020 13 S 1.831811 2.356462 2.486521 2.340150 1.835284 6 7 8 9 10 6 H 0.000000 7 H 1.797502 0.000000 8 H 1.790210 1.819920 0.000000 9 C 3.028322 3.855054 3.726230 0.000000 10 H 3.292914 4.053958 4.348627 1.088108 0.000000 11 H 2.859752 4.117418 3.631090 1.091816 1.820097 12 H 4.017127 4.667732 4.406411 1.094453 1.805807 13 S 2.370193 2.360518 2.471596 1.839930 2.359916 11 12 13 11 H 0.000000 12 H 1.780958 0.000000 13 S 2.466049 2.388254 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7074186 5.6760010 3.1023427 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.8676100118 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.655571887 A.U. after 11 cycles Convg = 0.4676D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002059024 -0.005387418 -0.009462003 2 1 -0.000876898 -0.000270857 -0.000780533 3 1 0.000127997 -0.000620010 0.000556476 4 1 0.000171490 0.001629273 -0.001376461 5 6 0.005182086 0.002710977 -0.011578802 6 1 -0.002015509 0.000644732 0.001402917 7 1 -0.001105707 -0.000875295 -0.001332640 8 1 0.000325596 0.000774405 0.000713464 9 6 -0.005448574 0.002743524 -0.013995140 10 1 0.001773137 -0.000500963 -0.001180443 11 1 -0.000898370 -0.000226182 0.001066106 12 1 0.000576326 -0.001480786 0.002108476 13 16 0.000129402 0.000858600 0.033858583 ------------------------------------------------------------------- Cartesian Forces: Max 0.033858583 RMS 0.006608504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005780911 RMS 0.003115089 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.49D-02 DEPred=-1.74D-02 R= 8.57D-01 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 1.4270D+00 2.9849D+00 Trust test= 8.57D-01 RLast= 9.95D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01195 0.02352 0.02354 0.02359 0.06937 Eigenvalues --- 0.08170 0.08354 0.08864 0.09035 0.09116 Eigenvalues --- 0.09233 0.14534 0.15727 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16065 0.21139 Eigenvalues --- 0.21188 0.27107 0.36204 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39390 0.42649 0.42654 RFO step: Lambda=-2.72327087D-02 EMin=-1.19511269D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10558698 RMS(Int)= 0.03329598 Iteration 2 RMS(Cart)= 0.04681242 RMS(Int)= 0.01133673 Iteration 3 RMS(Cart)= 0.00125283 RMS(Int)= 0.01131039 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.01131039 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01131039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 -0.00102 0.00000 -0.00077 -0.00077 2.06361 R2 2.06160 -0.00067 0.00000 0.00312 0.00312 2.06473 R3 2.06515 -0.00099 0.00000 -0.00057 -0.00057 2.06457 R4 3.46162 -0.00248 0.00000 -0.02620 -0.02620 3.43543 R5 2.06921 -0.00194 0.00000 -0.00461 -0.00461 2.06459 R6 2.05832 -0.00031 0.00000 0.00185 0.00185 2.06017 R7 2.06263 -0.00075 0.00000 0.00183 0.00183 2.06446 R8 3.46818 -0.00197 0.00000 -0.01765 -0.01765 3.45053 R9 2.05623 -0.00015 0.00000 0.00236 0.00236 2.05859 R10 2.06323 -0.00087 0.00000 0.00079 0.00079 2.06403 R11 2.06822 -0.00177 0.00000 -0.00386 -0.00386 2.06436 R12 3.47696 -0.00168 0.00000 -0.01465 -0.01465 3.46231 A1 1.95862 -0.00021 0.00000 -0.01170 -0.01170 1.94692 A2 1.91362 -0.00075 0.00000 -0.00277 -0.00277 1.91085 A3 1.82436 0.00091 0.00000 -0.00582 -0.00581 1.81855 A4 1.95942 -0.00106 0.00000 -0.01673 -0.01694 1.94248 A5 1.99280 -0.00155 0.00000 0.02748 0.02738 2.02019 A6 1.80432 0.00298 0.00000 0.01171 0.01160 1.81592 A7 1.93319 -0.00118 0.00000 -0.01120 -0.01117 1.92203 A8 1.91851 0.00048 0.00000 -0.00091 -0.00138 1.91713 A9 1.83526 0.00132 0.00000 0.02123 0.02098 1.85624 A10 1.97464 -0.00107 0.00000 -0.01906 -0.01900 1.95564 A11 1.82810 0.00240 0.00000 -0.01004 -0.01000 1.81810 A12 1.96781 -0.00176 0.00000 0.02246 0.02226 1.99007 A13 1.97603 -0.00128 0.00000 -0.02016 -0.02010 1.95593 A14 1.94885 -0.00161 0.00000 -0.01684 -0.01678 1.93206 A15 1.82318 0.00292 0.00000 -0.01084 -0.01079 1.81240 A16 1.90411 0.00078 0.00000 0.00125 0.00061 1.90472 A17 1.95448 -0.00191 0.00000 0.02143 0.02114 1.97562 A18 1.85276 0.00123 0.00000 0.02821 0.02788 1.88063 A19 2.02947 -0.00200 0.00000 -0.09430 -0.13825 1.89122 A20 2.03644 -0.00197 0.00000 -0.09363 -0.13760 1.89884 A21 2.03307 -0.00184 0.00000 -0.09383 -0.13781 1.89526 D1 2.89237 0.00513 0.00000 0.23037 0.22402 3.11639 D2 -0.88470 -0.00435 0.00000 -0.23090 -0.22454 -1.10924 D3 -1.24412 0.00458 0.00000 0.22815 0.22172 -1.02240 D4 1.26199 -0.00490 0.00000 -0.23311 -0.22684 1.03515 D5 0.88970 0.00444 0.00000 0.23101 0.22474 1.11444 D6 -2.88738 -0.00504 0.00000 -0.23025 -0.22382 -3.11120 D7 2.81830 -0.00402 0.00000 -0.18601 -0.17943 2.63888 D8 0.31095 0.00549 0.00000 0.27427 0.26809 0.57904 D9 -1.42615 -0.00373 0.00000 -0.19381 -0.18742 -1.61356 D10 2.34968 0.00578 0.00000 0.26648 0.26010 2.60979 D11 0.72812 -0.00448 0.00000 -0.21084 -0.20468 0.52344 D12 -1.77923 0.00504 0.00000 0.24944 0.24284 -1.53639 D13 2.17827 0.00565 0.00000 0.26326 0.25696 2.43522 D14 -1.60013 -0.00391 0.00000 -0.19914 -0.19284 -1.79297 D15 -1.95993 0.00490 0.00000 0.24385 0.23727 -1.72265 D16 0.54487 -0.00466 0.00000 -0.21855 -0.21253 0.33234 D17 0.11641 0.00556 0.00000 0.27478 0.26876 0.38517 D18 2.62120 -0.00400 0.00000 -0.18762 -0.18104 2.44016 Item Value Threshold Converged? Maximum Force 0.005781 0.000015 NO RMS Force 0.003115 0.000010 NO Maximum Displacement 0.562629 0.000060 NO RMS Displacement 0.146318 0.000040 NO Predicted change in Energy=-2.392153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510062 2.391305 0.233152 2 1 0 1.062516 3.229771 0.662415 3 1 0 0.450062 2.465381 -0.855288 4 1 0 -0.484359 2.341669 0.682901 5 6 0 0.493606 -0.563198 0.259691 6 1 0 1.244558 -1.354174 0.195963 7 1 0 -0.230118 -0.795189 1.041309 8 1 0 0.016413 -0.425621 -0.713367 9 6 0 3.077366 0.902339 0.240060 10 1 0 3.669623 0.574210 1.093445 11 1 0 3.207693 0.248936 -0.625422 12 1 0 3.338680 1.925143 -0.040916 13 16 0 1.360266 0.919883 0.878916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092015 0.000000 3 H 1.092606 1.806326 0.000000 4 H 1.092524 1.783807 1.804015 0.000000 5 C 2.954668 3.856482 3.227594 3.094151 0.000000 6 H 3.816999 4.611211 4.040465 4.109199 1.092535 7 H 3.369678 4.244380 3.832889 3.167487 1.090194 8 H 3.012417 4.043389 2.926787 3.139782 1.092467 9 C 2.967847 3.107240 3.247401 3.866996 2.970521 10 H 3.744966 3.746304 4.211848 4.532993 3.475043 11 H 3.550226 3.891745 3.545419 4.441000 2.968038 12 H 2.879844 2.716183 3.049455 3.913187 3.791655 13 S 1.817949 2.339040 2.494894 2.337207 1.825943 6 7 8 9 10 6 H 0.000000 7 H 1.789342 0.000000 8 H 1.788136 1.810040 0.000000 9 C 2.907401 3.803032 3.470148 0.000000 10 H 3.225690 4.133515 4.196448 1.089359 0.000000 11 H 2.664307 3.960648 3.262978 1.092236 1.809333 12 H 3.898125 4.616030 4.125014 1.092410 1.794803 13 S 2.377215 2.344603 2.480259 1.832178 2.344919 11 12 13 11 H 0.000000 12 H 1.780021 0.000000 13 S 2.475114 2.402241 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8465896 5.7937266 3.4064291 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.2320932873 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251643. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.674442016 A.U. after 10 cycles Convg = 0.6538D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110094 -0.001122311 -0.000612413 2 1 -0.002012585 0.001780030 -0.001132566 3 1 0.002235369 -0.003655905 0.000855207 4 1 -0.000510737 0.002571955 -0.001317868 5 6 0.002630634 -0.000151545 -0.002500182 6 1 -0.001246658 -0.000733177 0.001589720 7 1 -0.001926021 -0.002309252 -0.002249498 8 1 0.001409383 0.003223247 0.000941692 9 6 -0.002555338 0.002183547 -0.005224362 10 1 0.003200091 -0.000642598 -0.002079270 11 1 -0.002818669 -0.000568336 0.001261496 12 1 0.000520932 -0.000082772 0.002078900 13 16 0.001183693 -0.000492881 0.008389145 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389145 RMS 0.002391665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008417923 RMS 0.003080471 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.89D-02 DEPred=-2.39D-02 R= 7.89D-01 SS= 1.41D+00 RLast= 9.91D-01 DXNew= 2.4000D+00 2.9735D+00 Trust test= 7.89D-01 RLast= 9.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.02353 0.02355 0.02462 0.06917 Eigenvalues --- 0.07981 0.08166 0.08846 0.08983 0.09067 Eigenvalues --- 0.09493 0.15466 0.15955 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16023 0.16411 0.16489 Eigenvalues --- 0.17221 0.27106 0.36443 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37245 Eigenvalues --- 0.39606 0.42654 0.42665 RFO step: Lambda=-3.41002392D-03 EMin= 1.05443151D-02 Quartic linear search produced a step of 0.39896. Iteration 1 RMS(Cart)= 0.11657235 RMS(Int)= 0.01224176 Iteration 2 RMS(Cart)= 0.01435725 RMS(Int)= 0.00902653 Iteration 3 RMS(Cart)= 0.00010859 RMS(Int)= 0.00902629 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00902629 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00902629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 -0.00010 -0.00031 0.00114 0.00084 2.06445 R2 2.06473 -0.00122 0.00125 -0.00239 -0.00114 2.06358 R3 2.06457 -0.00019 -0.00023 0.00070 0.00047 2.06505 R4 3.43543 0.00063 -0.01045 0.00492 -0.00553 3.42990 R5 2.06459 -0.00042 -0.00184 0.00021 -0.00163 2.06296 R6 2.06017 0.00016 0.00074 0.00198 0.00272 2.06289 R7 2.06446 -0.00105 0.00073 -0.00195 -0.00122 2.06325 R8 3.45053 0.00032 -0.00704 0.00381 -0.00323 3.44730 R9 2.05859 0.00030 0.00094 0.00252 0.00347 2.06206 R10 2.06403 -0.00100 0.00032 -0.00179 -0.00148 2.06255 R11 2.06436 -0.00049 -0.00154 -0.00007 -0.00161 2.06275 R12 3.46231 -0.00018 -0.00584 0.00221 -0.00364 3.45868 A1 1.94692 0.00025 -0.00467 -0.00107 -0.00543 1.94150 A2 1.91085 -0.00224 -0.00110 -0.00715 -0.00953 1.90132 A3 1.81855 0.00533 -0.00232 0.04075 0.03807 1.85662 A4 1.94248 0.00025 -0.00676 0.00007 -0.00635 1.93614 A5 2.02019 -0.00842 0.01092 -0.06691 -0.05567 1.96452 A6 1.81592 0.00538 0.00463 0.03957 0.04385 1.85977 A7 1.92203 -0.00207 -0.00446 -0.00807 -0.01320 1.90883 A8 1.91713 0.00180 -0.00055 0.01144 0.01085 1.92799 A9 1.85624 0.00186 0.00837 0.01265 0.02072 1.87695 A10 1.95564 -0.00084 -0.00758 -0.00775 -0.01494 1.94070 A11 1.81810 0.00617 -0.00399 0.04730 0.04322 1.86132 A12 1.99007 -0.00670 0.00888 -0.05343 -0.04438 1.94569 A13 1.95593 -0.00120 -0.00802 -0.00903 -0.01670 1.93923 A14 1.93206 -0.00198 -0.00670 -0.00859 -0.01566 1.91640 A15 1.81240 0.00626 -0.00430 0.04816 0.04387 1.85627 A16 1.90472 0.00220 0.00024 0.01455 0.01460 1.91932 A17 1.97562 -0.00547 0.00843 -0.04387 -0.03537 1.94025 A18 1.88063 0.00025 0.01112 -0.00064 0.01022 1.89085 A19 1.89122 -0.00211 -0.05516 -0.01584 -0.10450 1.78672 A20 1.89884 -0.00290 -0.05490 -0.02164 -0.10962 1.78922 A21 1.89526 -0.00222 -0.05498 -0.01668 -0.10511 1.79015 D1 3.11639 0.00352 0.08937 0.02862 0.11189 -3.05490 D2 -1.10924 -0.00193 -0.08958 -0.01219 -0.09432 -1.20356 D3 -1.02240 0.00262 0.08846 0.01633 0.09802 -0.92439 D4 1.03515 -0.00284 -0.09050 -0.02449 -0.10819 0.92696 D5 1.11444 0.00179 0.08966 0.00497 0.08716 1.20160 D6 -3.11120 -0.00367 -0.08929 -0.03584 -0.11905 3.05294 D7 2.63888 -0.00264 -0.07158 -0.00146 -0.06672 2.57216 D8 0.57904 0.00323 0.10696 0.04242 0.14249 0.72154 D9 -1.61356 -0.00139 -0.07477 0.01626 -0.05146 -1.66502 D10 2.60979 0.00449 0.10377 0.06015 0.15775 2.76754 D11 0.52344 -0.00209 -0.08166 0.00810 -0.06712 0.45633 D12 -1.53639 0.00379 0.09688 0.05199 0.14209 -1.39430 D13 2.43522 0.00391 0.10252 0.05152 0.14757 2.58280 D14 -1.79297 -0.00149 -0.07694 0.01113 -0.05873 -1.85170 D15 -1.72265 0.00351 0.09466 0.04776 0.13542 -1.58724 D16 0.33234 -0.00189 -0.08479 0.00736 -0.07088 0.26146 D17 0.38517 0.00300 0.10722 0.03805 0.13842 0.52359 D18 2.44016 -0.00239 -0.07223 -0.00234 -0.06788 2.37228 Item Value Threshold Converged? Maximum Force 0.008418 0.000015 NO RMS Force 0.003080 0.000010 NO Maximum Displacement 0.383751 0.000060 NO RMS Displacement 0.125365 0.000040 NO Predicted change in Energy=-5.295549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542186 2.327551 0.258969 2 1 0 1.055203 3.225279 0.611622 3 1 0 0.563111 2.262309 -0.830881 4 1 0 -0.485691 2.337692 0.629811 5 6 0 0.536050 -0.507981 0.283392 6 1 0 1.267741 -1.315090 0.213038 7 1 0 -0.267849 -0.806005 0.959108 8 1 0 0.147712 -0.257462 -0.705806 9 6 0 3.008232 0.912513 0.248706 10 1 0 3.715577 0.545298 0.994038 11 1 0 3.007572 0.277526 -0.639024 12 1 0 3.260528 1.938157 -0.026791 13 16 0 1.365994 0.920670 1.056676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092458 0.000000 3 H 1.092002 1.802853 0.000000 4 H 1.092775 1.778341 1.799802 0.000000 5 C 2.835643 3.783448 2.986108 3.043322 0.000000 6 H 3.714481 4.562783 3.792632 4.073210 1.091672 7 H 3.311423 4.257048 3.648165 3.168394 1.091633 8 H 2.787238 3.832576 2.556843 2.986619 1.091824 9 C 2.843206 3.048757 2.994341 3.792608 2.851437 10 H 3.713107 3.795541 4.026972 4.582138 3.424005 11 H 3.329733 3.750347 3.154610 4.249366 2.752508 12 H 2.760919 2.632055 2.833319 3.824253 3.674587 13 S 1.815023 2.367675 2.451018 2.370422 1.824231 6 7 8 9 10 6 H 0.000000 7 H 1.781523 0.000000 8 H 1.793688 1.801535 0.000000 9 C 2.827153 3.767052 3.234580 0.000000 10 H 3.172208 4.206534 4.032810 1.091194 0.000000 11 H 2.507877 3.802164 2.910236 1.091455 1.799963 12 H 3.822609 4.577321 3.869293 1.091558 1.785838 13 S 2.391653 2.379153 2.445107 1.830254 2.380204 11 12 13 11 H 0.000000 12 H 1.787879 0.000000 13 S 2.446184 2.407996 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9264893 5.8761696 3.6740575 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9455493746 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.679186299 A.U. after 10 cycles Convg = 0.8658D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526693 0.004540077 0.003067662 2 1 -0.000878112 0.000414852 -0.000860629 3 1 0.001556188 -0.001990897 0.000824628 4 1 0.000054106 0.000649270 -0.000970334 5 6 -0.001835665 -0.004395383 0.002816831 6 1 -0.000504923 -0.000334040 0.001141703 7 1 -0.000859949 -0.000310281 -0.001667041 8 1 0.001388523 0.001445957 0.000526147 9 6 0.003322229 0.000986344 0.000717372 10 1 0.000809468 -0.000679266 -0.001538927 11 1 -0.001585814 0.000393835 0.000495753 12 1 0.000210198 0.000035236 0.001351504 13 16 0.001850444 -0.000755703 -0.005904669 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904669 RMS 0.001977031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004778931 RMS 0.001543785 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.74D-03 DEPred=-5.30D-03 R= 8.96D-01 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 4.0363D+00 1.5395D+00 Trust test= 8.96D-01 RLast= 5.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01986 0.02354 0.02355 0.04050 0.06748 Eigenvalues --- 0.08156 0.08244 0.08323 0.08782 0.08834 Eigenvalues --- 0.09661 0.12365 0.14303 0.14346 0.15795 Eigenvalues --- 0.15990 0.15999 0.16000 0.16001 0.16007 Eigenvalues --- 0.16032 0.27120 0.36386 0.37216 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.39422 0.42654 0.42661 RFO step: Lambda=-1.38872221D-03 EMin= 1.98637721D-02 Quartic linear search produced a step of -0.01333. Iteration 1 RMS(Cart)= 0.03177232 RMS(Int)= 0.00066371 Iteration 2 RMS(Cart)= 0.00067481 RMS(Int)= 0.00011666 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00035 -0.00001 -0.00262 -0.00263 2.06182 R2 2.06358 -0.00067 0.00002 -0.00322 -0.00321 2.06038 R3 2.06505 -0.00037 -0.00001 -0.00280 -0.00281 2.06224 R4 3.42990 0.00316 0.00007 0.01326 0.01334 3.44323 R5 2.06296 -0.00017 0.00002 -0.00320 -0.00318 2.05978 R6 2.06289 -0.00031 -0.00004 -0.00158 -0.00161 2.06128 R7 2.06325 -0.00064 0.00002 -0.00322 -0.00320 2.06005 R8 3.44730 0.00245 0.00004 0.01110 0.01114 3.45844 R9 2.06206 -0.00030 -0.00005 -0.00123 -0.00128 2.06078 R10 2.06255 -0.00063 0.00002 -0.00334 -0.00332 2.05923 R11 2.06275 -0.00026 0.00002 -0.00331 -0.00328 2.05946 R12 3.45868 0.00202 0.00005 0.01017 0.01022 3.46890 A1 1.94150 0.00037 0.00007 0.00025 0.00035 1.94184 A2 1.90132 -0.00071 0.00013 0.00362 0.00334 1.90466 A3 1.85662 0.00248 -0.00051 0.01877 0.01810 1.87471 A4 1.93614 0.00061 0.00008 0.00102 0.00122 1.93736 A5 1.96452 -0.00478 0.00074 -0.04457 -0.04376 1.92076 A6 1.85977 0.00222 -0.00058 0.02340 0.02269 1.88247 A7 1.90883 -0.00066 0.00018 -0.00075 -0.00073 1.90810 A8 1.92799 0.00107 -0.00014 0.00989 0.00968 1.93767 A9 1.87695 0.00040 -0.00028 0.00443 0.00404 1.88100 A10 1.94070 -0.00008 0.00020 -0.00371 -0.00336 1.93734 A11 1.86132 0.00275 -0.00058 0.02562 0.02505 1.88637 A12 1.94569 -0.00340 0.00059 -0.03453 -0.03390 1.91180 A13 1.93923 -0.00027 0.00022 -0.00454 -0.00414 1.93509 A14 1.91640 -0.00061 0.00021 -0.00290 -0.00275 1.91365 A15 1.85627 0.00279 -0.00058 0.02785 0.02732 1.88359 A16 1.91932 0.00115 -0.00019 0.01217 0.01186 1.93118 A17 1.94025 -0.00268 0.00047 -0.02999 -0.02949 1.91076 A18 1.89085 -0.00037 -0.00014 -0.00229 -0.00251 1.88834 A19 1.78672 0.00111 0.00139 0.00780 0.00935 1.79607 A20 1.78922 0.00026 0.00146 0.00114 0.00272 1.79194 A21 1.79015 0.00128 0.00140 0.00897 0.01053 1.80068 D1 -3.05490 -0.00035 -0.00149 -0.00164 -0.00292 -3.05782 D2 -1.20356 0.00142 0.00126 0.01054 0.01194 -1.19162 D3 -0.92439 -0.00111 -0.00131 -0.01572 -0.01695 -0.94134 D4 0.92696 0.00065 0.00144 -0.00354 -0.00210 0.92486 D5 1.20160 -0.00177 -0.00116 -0.02578 -0.02712 1.17448 D6 3.05294 0.00000 0.00159 -0.01359 -0.01226 3.04068 D7 2.57216 0.00103 0.00089 0.03739 0.03823 2.61039 D8 0.72154 0.00005 -0.00190 0.03125 0.02933 0.75086 D9 -1.66502 0.00186 0.00069 0.05178 0.05258 -1.61244 D10 2.76754 0.00088 -0.00210 0.04564 0.04368 2.81122 D11 0.45633 0.00152 0.00089 0.04329 0.04408 0.50041 D12 -1.39430 0.00054 -0.00189 0.03715 0.03518 -1.35912 D13 2.58280 0.00031 -0.00197 0.03725 0.03541 2.61821 D14 -1.85170 0.00195 0.00078 0.04854 0.04939 -1.80231 D15 -1.58724 0.00020 -0.00181 0.03197 0.03008 -1.55715 D16 0.26146 0.00184 0.00095 0.04326 0.04406 0.30551 D17 0.52359 -0.00027 -0.00185 0.02700 0.02521 0.54880 D18 2.37228 0.00137 0.00091 0.03830 0.03918 2.41147 Item Value Threshold Converged? Maximum Force 0.004779 0.000015 NO RMS Force 0.001544 0.000010 NO Maximum Displacement 0.075945 0.000060 NO RMS Displacement 0.031805 0.000040 NO Predicted change in Energy=-7.104010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535841 2.334515 0.267123 2 1 0 1.040375 3.240509 0.606310 3 1 0 0.581600 2.239205 -0.818045 4 1 0 -0.498348 2.349470 0.615178 5 6 0 0.534229 -0.521756 0.295236 6 1 0 1.253511 -1.339646 0.253227 7 1 0 -0.299551 -0.806951 0.938102 8 1 0 0.185079 -0.256437 -0.702803 9 6 0 3.017408 0.920924 0.244807 10 1 0 3.740764 0.518735 0.954895 11 1 0 2.979542 0.311737 -0.657911 12 1 0 3.276028 1.951489 0.002405 13 16 0 1.369891 0.918663 1.054335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091068 0.000000 3 H 1.090305 1.800520 0.000000 4 H 1.091290 1.778116 1.797936 0.000000 5 C 2.856410 3.808883 2.977339 3.067983 0.000000 6 H 3.743621 4.598687 3.795690 4.099951 1.089989 7 H 3.319171 4.276379 3.624851 3.179118 1.090780 8 H 2.788695 3.830658 2.529573 2.999150 1.090129 9 C 2.856030 3.069173 2.966593 3.812933 2.872289 10 H 3.747215 3.849893 4.010443 4.630018 3.435060 11 H 3.304390 3.733140 3.080731 4.227154 2.753681 12 H 2.779462 2.650362 2.831230 3.844450 3.704073 13 S 1.822081 2.387526 2.423024 2.393823 1.830129 6 7 8 9 10 6 H 0.000000 7 H 1.778994 0.000000 8 H 1.796909 1.797359 0.000000 9 C 2.867330 3.803738 3.210331 0.000000 10 H 3.183135 4.252278 3.998968 1.090517 0.000000 11 H 2.556643 3.814600 2.851992 1.089698 1.795397 12 H 3.871054 4.611863 3.863447 1.089820 1.782134 13 S 2.399016 2.403807 2.423257 1.835661 2.406422 11 12 13 11 H 0.000000 12 H 1.792403 0.000000 13 S 2.427164 2.409698 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9014033 5.8375054 3.6334389 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4592160045 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.679886674 A.U. after 9 cycles Convg = 0.8938D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873567 -0.000086766 -0.000914092 2 1 0.000564629 -0.000058166 0.000289081 3 1 -0.000066476 0.000664396 -0.000791418 4 1 -0.000204304 -0.000957339 0.000315850 5 6 -0.000462940 0.000628038 -0.000011093 6 1 0.000774558 -0.000551143 0.000643820 7 1 -0.000363849 0.001440932 0.000346884 8 1 0.000510097 -0.000924869 -0.001200661 9 6 -0.000940198 -0.000823270 -0.001051711 10 1 -0.001085376 -0.000992058 0.000602734 11 1 0.000429540 0.000753272 -0.001431442 12 1 0.000036246 0.000926690 0.000388540 13 16 0.001681638 -0.000019718 0.002813508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813508 RMS 0.000887301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002074257 RMS 0.000841122 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -7.00D-04 DEPred=-7.10D-04 R= 9.86D-01 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0363D+00 4.9616D-01 Trust test= 9.86D-01 RLast= 1.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.02354 0.02355 0.04072 0.07025 Eigenvalues --- 0.08429 0.08478 0.08646 0.08672 0.08715 Eigenvalues --- 0.09539 0.14397 0.14496 0.15639 0.15856 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.19722 0.28618 0.36450 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37383 Eigenvalues --- 0.39523 0.42646 0.42689 RFO step: Lambda=-5.95994895D-04 EMin= 1.11067123D-02 Quartic linear search produced a step of 0.01364. Iteration 1 RMS(Cart)= 0.03756761 RMS(Int)= 0.00089886 Iteration 2 RMS(Cart)= 0.00096004 RMS(Int)= 0.00003755 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 0.00030 -0.00004 0.00010 0.00007 2.06189 R2 2.06038 0.00073 -0.00004 0.00063 0.00058 2.06096 R3 2.06224 0.00028 -0.00004 -0.00001 -0.00005 2.06219 R4 3.44323 0.00040 0.00018 0.00741 0.00759 3.45082 R5 2.05978 0.00090 -0.00004 0.00166 0.00162 2.06140 R6 2.06128 0.00011 -0.00002 -0.00024 -0.00026 2.06101 R7 2.06005 0.00071 -0.00004 0.00065 0.00061 2.06065 R8 3.45844 -0.00058 0.00015 0.00459 0.00474 3.46318 R9 2.06078 0.00004 -0.00002 -0.00033 -0.00035 2.06043 R10 2.05923 0.00075 -0.00005 0.00075 0.00070 2.05994 R11 2.05946 0.00080 -0.00004 0.00129 0.00124 2.06070 R12 3.46890 -0.00074 0.00014 0.00393 0.00407 3.47297 A1 1.94184 -0.00015 0.00000 0.00010 0.00011 1.94195 A2 1.90466 0.00083 0.00005 0.00413 0.00416 1.90882 A3 1.87471 -0.00083 0.00025 0.00360 0.00384 1.87855 A4 1.93736 0.00013 0.00002 0.00227 0.00228 1.93964 A5 1.92076 0.00139 -0.00060 -0.01008 -0.01068 1.91008 A6 1.88247 -0.00145 0.00031 0.00008 0.00037 1.88284 A7 1.90810 0.00090 -0.00001 0.00319 0.00318 1.91128 A8 1.93767 -0.00032 0.00013 0.00235 0.00248 1.94014 A9 1.88100 -0.00074 0.00006 -0.00269 -0.00264 1.87836 A10 1.93734 0.00033 -0.00005 0.00208 0.00204 1.93938 A11 1.88637 -0.00191 0.00034 -0.00210 -0.00176 1.88460 A12 1.91180 0.00166 -0.00046 -0.00310 -0.00357 1.90823 A13 1.93509 0.00041 -0.00006 0.00233 0.00227 1.93736 A14 1.91365 0.00094 -0.00004 0.00304 0.00299 1.91664 A15 1.88359 -0.00207 0.00037 -0.00297 -0.00261 1.88098 A16 1.93118 -0.00041 0.00016 0.00227 0.00243 1.93361 A17 1.91076 0.00168 -0.00040 -0.00015 -0.00056 1.91021 A18 1.88834 -0.00061 -0.00003 -0.00483 -0.00487 1.88347 A19 1.79607 -0.00003 0.00013 -0.00913 -0.00916 1.78691 A20 1.79194 -0.00022 0.00004 -0.01374 -0.01382 1.77811 A21 1.80068 -0.00024 0.00014 -0.01034 -0.01034 1.79034 D1 -3.05782 -0.00012 -0.00004 0.00200 0.00193 -3.05588 D2 -1.19162 -0.00045 0.00016 -0.01609 -0.01589 -1.20751 D3 -0.94134 0.00001 -0.00023 -0.00159 -0.00185 -0.94319 D4 0.92486 -0.00032 -0.00003 -0.01967 -0.01968 0.90518 D5 1.17448 0.00010 -0.00037 -0.00479 -0.00519 1.16929 D6 3.04068 -0.00023 -0.00017 -0.02288 -0.02301 3.01766 D7 2.61039 0.00087 0.00052 0.04442 0.04496 2.65536 D8 0.75086 0.00118 0.00040 0.06520 0.06559 0.81645 D9 -1.61244 0.00051 0.00072 0.04561 0.04635 -1.56609 D10 2.81122 0.00082 0.00060 0.06639 0.06697 2.87819 D11 0.50041 0.00073 0.00060 0.04502 0.04564 0.54605 D12 -1.35912 0.00104 0.00048 0.06580 0.06626 -1.29286 D13 2.61821 0.00073 0.00048 0.06103 0.06148 2.67969 D14 -1.80231 0.00056 0.00067 0.04380 0.04451 -1.75779 D15 -1.55715 0.00097 0.00041 0.06196 0.06233 -1.49482 D16 0.30551 0.00079 0.00060 0.04473 0.04537 0.35088 D17 0.54880 0.00110 0.00034 0.06170 0.06201 0.61081 D18 2.41147 0.00092 0.00053 0.04447 0.04504 2.45651 Item Value Threshold Converged? Maximum Force 0.002074 0.000015 NO RMS Force 0.000841 0.000010 NO Maximum Displacement 0.107115 0.000060 NO RMS Displacement 0.037609 0.000040 NO Predicted change in Energy=-3.090137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536316 2.329342 0.269900 2 1 0 1.032617 3.241981 0.603493 3 1 0 0.596886 2.219500 -0.813476 4 1 0 -0.501514 2.337815 0.607084 5 6 0 0.540705 -0.521483 0.304856 6 1 0 1.246681 -1.353056 0.309910 7 1 0 -0.324957 -0.774909 0.917967 8 1 0 0.240749 -0.265918 -0.711901 9 6 0 3.010974 0.926273 0.234749 10 1 0 3.734781 0.476918 0.915195 11 1 0 2.945589 0.361023 -0.695020 12 1 0 3.282792 1.963940 0.038528 13 16 0 1.374748 0.919029 1.071575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091104 0.000000 3 H 1.090614 1.800869 0.000000 4 H 1.091263 1.780754 1.799575 0.000000 5 C 2.851043 3.807206 2.960880 3.058291 0.000000 6 H 3.750503 4.609379 3.800971 4.094755 1.090844 7 H 3.286055 4.251741 3.579689 3.133188 1.090642 8 H 2.790460 3.829186 2.512857 3.011660 1.090451 9 C 2.844955 3.067959 2.932411 3.803768 2.864113 10 H 3.752074 3.878714 3.983878 4.637247 3.401682 11 H 3.257291 3.693983 2.997394 4.181590 2.749915 12 H 2.780320 2.648747 2.829366 3.844997 3.710431 13 S 1.826097 2.394213 2.418617 2.397720 1.832637 6 7 8 9 10 6 H 0.000000 7 H 1.781582 0.000000 8 H 1.799408 1.798768 0.000000 9 C 2.883352 3.806474 3.160952 0.000000 10 H 3.147350 4.248359 3.925240 1.090331 0.000000 11 H 2.614237 3.819494 2.776599 1.090071 1.796955 12 H 3.901520 4.614169 3.845704 1.090477 1.784397 13 S 2.399772 2.404583 2.422982 1.837815 2.406174 11 12 13 11 H 0.000000 12 H 1.794754 0.000000 13 S 2.428944 2.408247 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8981829 5.8290986 3.6549816 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4443668730 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251650. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680412945 A.U. after 10 cycles Convg = 0.2533D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586254 -0.001218963 -0.000429644 2 1 0.000504816 -0.000238364 0.000473299 3 1 -0.000470029 0.001088414 -0.000614610 4 1 -0.000141773 -0.000683419 0.000208128 5 6 0.000357778 0.001242285 0.000780440 6 1 0.000241212 -0.000213940 0.000624970 7 1 -0.000392056 0.001058944 0.000251860 8 1 0.000465010 -0.001142508 -0.000910637 9 6 -0.001619311 -0.000670045 0.000090390 10 1 -0.000612276 -0.000890647 0.000334279 11 1 0.000416047 0.000866176 -0.001164151 12 1 0.000253986 0.000362676 0.000591157 13 16 0.001582850 0.000439392 -0.000235482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619311 RMS 0.000738416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002292295 RMS 0.000827671 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.26D-04 DEPred=-3.09D-04 R= 1.70D+00 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.0363D+00 5.9201D-01 Trust test= 1.70D+00 RLast= 1.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.02355 0.02365 0.05362 0.06986 Eigenvalues --- 0.08492 0.08504 0.08613 0.08706 0.08728 Eigenvalues --- 0.11186 0.14188 0.14512 0.15711 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16093 Eigenvalues --- 0.20591 0.28804 0.36639 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37249 0.37371 Eigenvalues --- 0.39518 0.42517 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.17106763D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.14094 -3.14094 Iteration 1 RMS(Cart)= 0.13470807 RMS(Int)= 0.09845844 Iteration 2 RMS(Cart)= 0.12776366 RMS(Int)= 0.01182474 Iteration 3 RMS(Cart)= 0.01392828 RMS(Int)= 0.00031943 Iteration 4 RMS(Cart)= 0.00011445 RMS(Int)= 0.00030938 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06189 0.00018 0.00021 -0.00083 -0.00062 2.06127 R2 2.06096 0.00047 0.00183 0.00207 0.00390 2.06486 R3 2.06219 0.00019 -0.00016 -0.00094 -0.00109 2.06109 R4 3.45082 -0.00034 0.02384 0.00238 0.02622 3.47704 R5 2.06140 0.00032 0.00508 0.00030 0.00538 2.06677 R6 2.06101 0.00021 -0.00082 0.00127 0.00045 2.06146 R7 2.06065 0.00045 0.00191 0.00171 0.00362 2.06428 R8 3.46318 -0.00136 0.01489 -0.01111 0.00378 3.46696 R9 2.06043 0.00017 -0.00110 0.00140 0.00030 2.06073 R10 2.05994 0.00052 0.00221 0.00215 0.00436 2.06430 R11 2.06070 0.00030 0.00390 -0.00020 0.00370 2.06440 R12 3.47297 -0.00133 0.01279 -0.01279 0.00000 3.47296 A1 1.94195 -0.00025 0.00034 -0.00864 -0.00838 1.93357 A2 1.90882 0.00066 0.01308 0.00811 0.02083 1.92965 A3 1.87855 -0.00129 0.01206 0.00172 0.01357 1.89212 A4 1.93964 -0.00029 0.00716 -0.00691 0.00013 1.93977 A5 1.91008 0.00229 -0.03355 -0.00270 -0.03634 1.87375 A6 1.88284 -0.00118 0.00118 0.00923 0.01018 1.89303 A7 1.91128 0.00057 0.00998 0.00140 0.01138 1.92265 A8 1.94014 -0.00046 0.00778 0.00027 0.00793 1.94807 A9 1.87836 -0.00062 -0.00829 -0.00684 -0.01519 1.86317 A10 1.93938 0.00010 0.00639 -0.00409 0.00228 1.94165 A11 1.88460 -0.00147 -0.00553 0.00730 0.00175 1.88635 A12 1.90823 0.00183 -0.01121 0.00210 -0.00917 1.89905 A13 1.93736 0.00016 0.00713 -0.00449 0.00263 1.94000 A14 1.91664 0.00045 0.00940 -0.00382 0.00555 1.92219 A15 1.88098 -0.00134 -0.00818 0.01388 0.00568 1.88666 A16 1.93361 -0.00045 0.00762 0.00376 0.01131 1.94491 A17 1.91021 0.00146 -0.00175 0.00057 -0.00122 1.90898 A18 1.88347 -0.00031 -0.01529 -0.00977 -0.02512 1.85836 A19 1.78691 0.00018 -0.02876 0.01068 -0.01931 1.76760 A20 1.77811 0.00063 -0.04342 0.01299 -0.03134 1.74677 A21 1.79034 0.00004 -0.03248 0.00865 -0.02491 1.76543 D1 -3.05588 -0.00056 0.00607 -0.04212 -0.03616 -3.09205 D2 -1.20751 -0.00027 -0.04991 -0.02619 -0.07574 -1.28325 D3 -0.94319 -0.00030 -0.00582 -0.05311 -0.05919 -1.00238 D4 0.90518 -0.00002 -0.06181 -0.03718 -0.09877 0.80642 D5 1.16929 -0.00002 -0.01630 -0.05748 -0.07412 1.09516 D6 3.01766 0.00027 -0.07229 -0.04155 -0.11370 2.90396 D7 2.65536 0.00133 0.14123 0.23022 0.37166 3.02701 D8 0.81645 0.00059 0.20600 0.21078 0.41667 1.23312 D9 -1.56609 0.00089 0.14557 0.23208 0.37781 -1.18828 D10 2.87819 0.00015 0.21035 0.21264 0.42282 -2.98217 D11 0.54605 0.00120 0.14334 0.23277 0.37623 0.92227 D12 -1.29286 0.00046 0.20811 0.21333 0.42124 -0.87162 D13 2.67969 0.00046 0.19311 0.21936 0.41218 3.09187 D14 -1.75779 0.00085 0.13981 0.23692 0.37704 -1.38075 D15 -1.49482 0.00070 0.19579 0.22262 0.41808 -1.07673 D16 0.35088 0.00110 0.14249 0.24018 0.38295 0.73383 D17 0.61081 0.00083 0.19477 0.22163 0.41611 1.02692 D18 2.45651 0.00122 0.14147 0.23919 0.38098 2.83749 Item Value Threshold Converged? Maximum Force 0.002292 0.000015 NO RMS Force 0.000828 0.000010 NO Maximum Displacement 0.775748 0.000060 NO RMS Displacement 0.259538 0.000040 NO Predicted change in Energy=-1.871701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516247 2.308320 0.280274 2 1 0 0.959456 3.251602 0.602114 3 1 0 0.634441 2.172093 -0.797415 4 1 0 -0.534141 2.260050 0.570010 5 6 0 0.584214 -0.530354 0.374368 6 1 0 1.133077 -1.410783 0.720418 7 1 0 -0.442188 -0.558381 0.742784 8 1 0 0.611877 -0.440993 -0.713988 9 6 0 2.989039 0.959688 0.163955 10 1 0 3.654004 0.208869 0.592047 11 1 0 2.784110 0.750676 -0.888475 12 1 0 3.413063 1.957562 0.297597 13 16 0 1.413169 0.932108 1.109170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090777 0.000000 3 H 1.092677 1.797124 0.000000 4 H 1.090684 1.793053 1.800881 0.000000 5 C 2.841046 3.807344 2.945983 3.012532 0.000000 6 H 3.795515 4.667116 3.922939 4.034508 1.093689 7 H 3.057857 4.062064 3.314639 2.825219 1.090878 8 H 2.925137 3.935504 2.614514 3.202756 1.092368 9 C 2.819049 3.092581 2.817497 3.777383 2.836844 10 H 3.788194 4.064347 3.860390 4.663517 3.165036 11 H 2.989219 3.435964 2.578719 3.926344 2.841717 12 H 2.918026 2.790601 2.994297 3.968139 3.768025 13 S 1.839972 2.417233 2.403964 2.417879 1.834638 6 7 8 9 10 6 H 0.000000 7 H 1.791241 0.000000 8 H 1.808220 1.801947 0.000000 9 C 3.061597 3.796431 2.895443 0.000000 10 H 2.999138 4.170154 3.373809 1.090491 0.000000 11 H 3.160119 3.844949 2.483771 1.092379 1.800616 12 H 4.089360 4.625054 3.824005 1.092433 1.789603 13 S 2.391384 2.407934 2.418962 1.837814 2.410775 11 12 13 11 H 0.000000 12 H 1.805249 0.000000 13 S 2.429606 2.389516 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9005488 5.8163243 3.7110291 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4995437213 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251671. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682133571 A.U. after 12 cycles Convg = 0.9629D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002891410 -0.004919197 -0.002342745 2 1 0.000218619 -0.000592204 0.001586389 3 1 -0.002253355 0.002238227 0.000248754 4 1 0.000295929 -0.000101880 0.001255745 5 6 0.003308783 0.002014231 0.001451311 6 1 -0.001521012 0.000646641 -0.001111306 7 1 0.000176001 0.000016419 0.000821515 8 1 -0.000759331 -0.001740012 0.000708578 9 6 -0.002932520 0.000848780 0.002887363 10 1 -0.000065429 -0.000159258 0.000543169 11 1 0.000773977 0.001008818 0.000566687 12 1 0.001065780 -0.001257349 -0.000395950 13 16 -0.001198850 0.001996785 -0.006219510 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219510 RMS 0.001932029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005750847 RMS 0.001649378 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.72D-03 DEPred=-1.87D-03 R= 9.19D-01 SS= 1.41D+00 RLast= 1.40D+00 DXNew= 4.0363D+00 4.1882D+00 Trust test= 9.19D-01 RLast= 1.40D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.02356 0.02374 0.05614 0.06982 Eigenvalues --- 0.08543 0.08614 0.08708 0.08772 0.08803 Eigenvalues --- 0.11501 0.13752 0.14194 0.15660 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16013 0.16353 Eigenvalues --- 0.20632 0.28605 0.36685 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37248 0.37502 Eigenvalues --- 0.39672 0.42538 0.42699 RFO step: Lambda=-8.25994622D-04 EMin= 2.01555247D-03 Quartic linear search produced a step of -0.12710. Iteration 1 RMS(Cart)= 0.02779216 RMS(Int)= 0.00044054 Iteration 2 RMS(Cart)= 0.00054778 RMS(Int)= 0.00010769 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00004 0.00008 0.00040 0.00048 2.06175 R2 2.06486 -0.00077 -0.00050 -0.00048 -0.00098 2.06388 R3 2.06109 0.00005 0.00014 0.00024 0.00038 2.06148 R4 3.47704 -0.00342 -0.00333 -0.00622 -0.00955 3.46749 R5 2.06677 -0.00164 -0.00068 -0.00120 -0.00188 2.06489 R6 2.06146 0.00011 -0.00006 -0.00010 -0.00015 2.06131 R7 2.06428 -0.00087 -0.00046 -0.00074 -0.00120 2.06308 R8 3.46696 -0.00204 -0.00048 -0.00570 -0.00618 3.46079 R9 2.06073 0.00028 -0.00004 0.00016 0.00013 2.06085 R10 2.06430 -0.00088 -0.00055 -0.00082 -0.00137 2.06293 R11 2.06440 -0.00078 -0.00047 0.00027 -0.00020 2.06420 R12 3.47296 -0.00284 0.00000 -0.00844 -0.00844 3.46452 A1 1.93357 -0.00018 0.00106 0.00143 0.00250 1.93607 A2 1.92965 0.00018 -0.00265 -0.00265 -0.00544 1.92421 A3 1.89212 -0.00277 -0.00172 -0.00859 -0.01039 1.88174 A4 1.93977 -0.00088 -0.00002 -0.00027 -0.00024 1.93953 A5 1.87375 0.00575 0.00462 0.02267 0.02732 1.90106 A6 1.89303 -0.00207 -0.00129 -0.01244 -0.01378 1.87925 A7 1.92265 -0.00068 -0.00145 -0.00297 -0.00440 1.91825 A8 1.94807 -0.00147 -0.00101 -0.00537 -0.00644 1.94163 A9 1.86317 0.00133 0.00193 0.00510 0.00700 1.87017 A10 1.94165 -0.00043 -0.00029 -0.00129 -0.00156 1.94010 A11 1.88635 -0.00150 -0.00022 -0.00929 -0.00950 1.87686 A12 1.89905 0.00288 0.00117 0.01419 0.01534 1.91439 A13 1.94000 0.00014 -0.00033 0.00167 0.00136 1.94135 A14 1.92219 -0.00080 -0.00071 -0.00221 -0.00289 1.91930 A15 1.88666 -0.00120 -0.00072 -0.00928 -0.00998 1.87668 A16 1.94491 -0.00108 -0.00144 -0.00427 -0.00575 1.93916 A17 1.90898 0.00106 0.00016 0.00819 0.00833 1.91731 A18 1.85836 0.00196 0.00319 0.00600 0.00918 1.86754 A19 1.76760 0.00037 0.00245 0.01401 0.01604 1.78364 A20 1.74677 0.00225 0.00398 0.01867 0.02230 1.76907 A21 1.76543 0.00163 0.00317 0.02110 0.02395 1.78938 D1 -3.09205 -0.00235 0.00460 -0.02543 -0.02082 -3.11287 D2 -1.28325 0.00000 0.00963 0.00452 0.01426 -1.26899 D3 -1.00238 -0.00085 0.00752 -0.01571 -0.00822 -1.01060 D4 0.80642 0.00150 0.01255 0.01423 0.02686 0.83328 D5 1.09516 0.00022 0.00942 -0.01008 -0.00080 1.09437 D6 2.90396 0.00258 0.01445 0.01987 0.03429 2.93825 D7 3.02701 0.00175 -0.04724 0.05374 0.00661 3.03362 D8 1.23312 -0.00112 -0.05296 0.02543 -0.02756 1.20555 D9 -1.18828 0.00088 -0.04802 0.04816 0.00022 -1.18806 D10 -2.98217 -0.00198 -0.05374 0.01985 -0.03395 -3.01612 D11 0.92227 0.00116 -0.04782 0.04939 0.00160 0.92387 D12 -0.87162 -0.00171 -0.05354 0.02108 -0.03257 -0.90419 D13 3.09187 -0.00047 -0.05239 0.03613 -0.01636 3.07551 D14 -1.38075 0.00085 -0.04792 0.06025 0.01243 -1.36832 D15 -1.07673 -0.00039 -0.05314 0.03739 -0.01588 -1.09261 D16 0.73383 0.00093 -0.04867 0.06151 0.01291 0.74674 D17 1.02692 0.00004 -0.05289 0.04029 -0.01268 1.01425 D18 2.83749 0.00137 -0.04842 0.06441 0.01611 2.85360 Item Value Threshold Converged? Maximum Force 0.005751 0.000015 NO RMS Force 0.001649 0.000010 NO Maximum Displacement 0.087918 0.000060 NO RMS Displacement 0.027679 0.000040 NO Predicted change in Energy=-4.657299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510388 2.313358 0.270014 2 1 0 0.959678 3.248224 0.608407 3 1 0 0.597195 2.208594 -0.813638 4 1 0 -0.531632 2.258362 0.588142 5 6 0 0.578747 -0.537217 0.370438 6 1 0 1.130055 -1.415839 0.714034 7 1 0 -0.438079 -0.559156 0.764674 8 1 0 0.577559 -0.472110 -0.719352 9 6 0 3.003790 0.962282 0.165779 10 1 0 3.653775 0.211863 0.617119 11 1 0 2.830634 0.751113 -0.891165 12 1 0 3.431972 1.957780 0.302995 13 16 0 1.412287 0.933203 1.075413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091030 0.000000 3 H 1.092160 1.798454 0.000000 4 H 1.090888 1.790040 1.800476 0.000000 5 C 2.853162 3.811994 2.990293 3.015891 0.000000 6 H 3.806317 4.668369 3.969161 4.034453 1.092692 7 H 3.065227 4.058853 3.350120 2.824593 1.090797 8 H 2.956719 3.968607 2.682434 3.224178 1.091734 9 C 2.837839 3.098361 2.881710 3.789120 2.858534 10 H 3.797057 4.059275 3.921311 4.659037 3.174550 11 H 3.028612 3.461901 2.668054 3.970515 2.884863 12 H 2.943327 2.805487 3.057079 3.985199 3.790837 13 S 1.834916 2.404635 2.420643 2.402562 1.831369 6 7 8 9 10 6 H 0.000000 7 H 1.787600 0.000000 8 H 1.802907 1.800397 0.000000 9 C 3.076837 3.810501 2.954240 0.000000 10 H 3.004658 4.166475 3.423021 1.090557 0.000000 11 H 3.188152 3.891413 2.569463 1.091653 1.800909 12 H 4.104763 4.639548 3.885515 1.092329 1.787763 13 S 2.393376 2.397405 2.427520 1.833347 2.398881 11 12 13 11 H 0.000000 12 H 1.801019 0.000000 13 S 2.431521 2.392805 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9029262 5.8233672 3.6660389 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4172954308 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682783475 A.U. after 10 cycles Convg = 0.1511D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001855875 -0.003973853 -0.001429846 2 1 0.000083697 -0.000392268 0.000983706 3 1 -0.001242215 0.001007060 0.000259498 4 1 0.000047369 0.000326238 0.000664716 5 6 0.002703976 0.001809053 0.000113952 6 1 -0.000690969 0.000550548 -0.000279555 7 1 -0.000088565 -0.000002487 0.000648143 8 1 -0.000396603 -0.000730571 0.000252887 9 6 -0.002654471 -0.000105750 0.001367105 10 1 0.000238715 -0.000222544 0.000091636 11 1 0.000404840 0.000534791 0.000107062 12 1 0.000320653 -0.000885819 0.000334876 13 16 -0.000582302 0.002085600 -0.003114182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973853 RMS 0.001272106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002857395 RMS 0.000945351 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -6.50D-04 DEPred=-4.66D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0349D-01 Trust test= 1.40D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.02188 0.02357 0.05193 0.06977 Eigenvalues --- 0.08206 0.08500 0.08588 0.08788 0.08798 Eigenvalues --- 0.09939 0.14055 0.14444 0.15714 0.15873 Eigenvalues --- 0.15997 0.16000 0.16003 0.16023 0.16400 Eigenvalues --- 0.17285 0.28040 0.36432 0.37207 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37261 0.37282 Eigenvalues --- 0.39338 0.42522 0.42713 RFO step: Lambda=-2.95232566D-04 EMin= 2.07409324D-03 Quartic linear search produced a step of 0.79040. Iteration 1 RMS(Cart)= 0.03656971 RMS(Int)= 0.00089317 Iteration 2 RMS(Cart)= 0.00094938 RMS(Int)= 0.00017197 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06175 0.00000 0.00038 0.00065 0.00102 2.06277 R2 2.06388 -0.00045 -0.00077 0.00021 -0.00056 2.06332 R3 2.06148 0.00013 0.00030 0.00112 0.00142 2.06290 R4 3.46749 -0.00286 -0.00755 -0.01282 -0.02037 3.44712 R5 2.06489 -0.00088 -0.00149 -0.00061 -0.00210 2.06279 R6 2.06131 0.00032 -0.00012 0.00210 0.00198 2.06328 R7 2.06308 -0.00029 -0.00095 0.00092 -0.00003 2.06305 R8 3.46079 -0.00228 -0.00488 -0.01349 -0.01837 3.44241 R9 2.06085 0.00033 0.00010 0.00201 0.00211 2.06297 R10 2.06293 -0.00027 -0.00108 0.00094 -0.00014 2.06278 R11 2.06420 -0.00064 -0.00015 -0.00066 -0.00081 2.06339 R12 3.46452 -0.00242 -0.00667 -0.01439 -0.02106 3.44347 A1 1.93607 0.00010 0.00197 0.00034 0.00229 1.93836 A2 1.92421 -0.00017 -0.00430 -0.00707 -0.01169 1.91253 A3 1.88174 -0.00169 -0.00821 -0.00342 -0.01179 1.86995 A4 1.93953 -0.00053 -0.00019 -0.00286 -0.00306 1.93647 A5 1.90106 0.00285 0.02159 0.00988 0.03145 1.93251 A6 1.87925 -0.00057 -0.01089 0.00346 -0.00758 1.87166 A7 1.91825 -0.00025 -0.00348 -0.00455 -0.00803 1.91022 A8 1.94163 -0.00045 -0.00509 0.00007 -0.00519 1.93644 A9 1.87017 0.00018 0.00553 0.00001 0.00546 1.87563 A10 1.94010 -0.00009 -0.00123 -0.00223 -0.00343 1.93667 A11 1.87686 -0.00081 -0.00751 0.00031 -0.00718 1.86968 A12 1.91439 0.00143 0.01212 0.00655 0.01860 1.93299 A13 1.94135 -0.00010 0.00107 -0.00343 -0.00236 1.93899 A14 1.91930 -0.00046 -0.00229 -0.00631 -0.00858 1.91072 A15 1.87668 -0.00013 -0.00789 0.00711 -0.00078 1.87590 A16 1.93916 -0.00027 -0.00455 0.00054 -0.00409 1.93507 A17 1.91731 0.00070 0.00658 0.00572 0.01226 1.92958 A18 1.86754 0.00028 0.00726 -0.00335 0.00388 1.87142 A19 1.78364 -0.00021 0.01268 -0.00499 0.00700 1.79064 A20 1.76907 0.00143 0.01762 0.00580 0.02296 1.79202 A21 1.78938 -0.00008 0.01893 -0.00671 0.01170 1.80108 D1 -3.11287 -0.00069 -0.01646 0.00097 -0.01546 -3.12833 D2 -1.26899 -0.00044 0.01127 -0.00584 0.00566 -1.26333 D3 -1.01060 0.00007 -0.00650 0.00505 -0.00154 -1.01214 D4 0.83328 0.00033 0.02123 -0.00176 0.01958 0.85286 D5 1.09437 0.00073 -0.00063 0.00930 0.00844 1.10281 D6 2.93825 0.00099 0.02710 0.00249 0.02956 2.96781 D7 3.03362 0.00094 0.00522 0.04135 0.04672 3.08033 D8 1.20555 -0.00049 -0.02179 0.03851 0.01673 1.22228 D9 -1.18806 0.00032 0.00017 0.03619 0.03645 -1.15161 D10 -3.01612 -0.00111 -0.02683 0.03335 0.00646 -3.00967 D11 0.92387 0.00056 0.00126 0.03750 0.03875 0.96262 D12 -0.90419 -0.00087 -0.02574 0.03466 0.00876 -0.89543 D13 3.07551 0.00008 -0.01293 0.06207 0.04897 3.12448 D14 -1.36832 0.00024 0.00983 0.05664 0.06662 -1.30170 D15 -1.09261 0.00029 -0.01255 0.06562 0.05288 -1.03974 D16 0.74674 0.00045 0.01020 0.06019 0.07053 0.81727 D17 1.01425 0.00054 -0.01002 0.06752 0.05738 1.07163 D18 2.85360 0.00070 0.01273 0.06209 0.07503 2.92863 Item Value Threshold Converged? Maximum Force 0.002857 0.000015 NO RMS Force 0.000945 0.000010 NO Maximum Displacement 0.102949 0.000060 NO RMS Displacement 0.036517 0.000040 NO Predicted change in Energy=-3.004140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500889 2.308101 0.257876 2 1 0 0.951808 3.239846 0.604355 3 1 0 0.550911 2.228755 -0.829949 4 1 0 -0.531962 2.249757 0.606431 5 6 0 0.586681 -0.533462 0.373501 6 1 0 1.118449 -1.409086 0.750403 7 1 0 -0.434181 -0.533567 0.760751 8 1 0 0.590350 -0.514468 -0.718047 9 6 0 3.009044 0.963906 0.163317 10 1 0 3.632849 0.177137 0.591823 11 1 0 2.856236 0.805591 -0.905853 12 1 0 3.469398 1.936116 0.350727 13 16 0 1.415896 0.941831 1.047525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091571 0.000000 3 H 1.091861 1.800070 0.000000 4 H 1.091639 1.783775 1.798955 0.000000 5 C 2.845208 3.797956 3.013207 3.008642 0.000000 6 H 3.800189 4.654210 4.006681 4.016431 1.091580 7 H 3.033532 4.022944 3.336339 2.789314 1.091843 8 H 2.987862 3.996783 2.745787 3.264163 1.091719 9 C 2.847217 3.099458 2.937489 3.793216 2.855544 10 H 3.802855 4.070421 3.965970 4.652056 3.135563 11 H 3.026460 3.439938 2.710292 3.981520 2.929282 12 H 2.993166 2.846454 3.161835 4.021771 3.795971 13 S 1.824138 2.385928 2.435012 2.387339 1.821647 6 7 8 9 10 6 H 0.000000 7 H 1.782497 0.000000 8 H 1.798770 1.799131 0.000000 9 C 3.090325 3.801993 2.968581 0.000000 10 H 2.977156 4.132114 3.383914 1.091675 0.000000 11 H 3.266172 3.923998 2.629081 1.091577 1.800310 12 H 4.108172 4.637390 3.928938 1.091898 1.782934 13 S 2.388214 2.383658 2.433018 1.822205 2.388996 11 12 13 11 H 0.000000 12 H 1.798068 0.000000 13 S 2.430808 2.385582 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9263506 5.8836537 3.6619916 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8981707250 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683116139 A.U. after 10 cycles Convg = 0.2101D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284762 -0.000170663 -0.000432556 2 1 -0.000112705 0.000000965 -0.000074176 3 1 -0.000011133 -0.000316307 0.000311581 4 1 0.000135999 0.000215906 0.000275239 5 6 0.000002527 -0.000692030 -0.000527968 6 1 0.000135661 0.000122887 0.000120623 7 1 0.000205845 -0.000134703 0.000177842 8 1 0.000020960 0.000369339 0.000181718 9 6 0.000426688 -0.000136290 -0.000453682 10 1 -0.000295220 -0.000052114 -0.000062575 11 1 -0.000118706 0.000191207 0.000080195 12 1 0.000063684 -0.000239468 0.000381531 13 16 -0.000738361 0.000841271 0.000022227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841271 RMS 0.000309635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000475769 RMS 0.000225541 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.33D-04 DEPred=-3.00D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D+00 5.5799D-01 Trust test= 1.11D+00 RLast= 1.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.01748 0.02357 0.05351 0.06954 Eigenvalues --- 0.08135 0.08398 0.08423 0.08783 0.08816 Eigenvalues --- 0.10495 0.14418 0.14574 0.15883 0.15947 Eigenvalues --- 0.15995 0.16001 0.16010 0.16050 0.16717 Eigenvalues --- 0.17889 0.27923 0.36415 0.37195 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37252 0.37290 Eigenvalues --- 0.39244 0.42529 0.42711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-9.51378429D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09213 -0.09213 Iteration 1 RMS(Cart)= 0.01852657 RMS(Int)= 0.00026701 Iteration 2 RMS(Cart)= 0.00027489 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06277 -0.00007 0.00009 -0.00022 -0.00013 2.06264 R2 2.06332 -0.00029 -0.00005 -0.00082 -0.00087 2.06244 R3 2.06290 -0.00005 0.00013 -0.00023 -0.00010 2.06280 R4 3.44712 -0.00039 -0.00188 0.00090 -0.00098 3.44615 R5 2.06279 0.00001 -0.00019 0.00003 -0.00017 2.06262 R6 2.06328 -0.00013 0.00018 -0.00046 -0.00027 2.06301 R7 2.06305 -0.00017 0.00000 -0.00057 -0.00057 2.06248 R8 3.44241 0.00012 -0.00169 0.00137 -0.00032 3.44209 R9 2.06297 -0.00016 0.00019 -0.00049 -0.00030 2.06267 R10 2.06278 -0.00009 -0.00001 -0.00031 -0.00032 2.06246 R11 2.06339 -0.00012 -0.00008 -0.00020 -0.00028 2.06311 R12 3.44347 0.00009 -0.00194 0.00086 -0.00108 3.44238 A1 1.93836 0.00015 0.00021 0.00131 0.00152 1.93988 A2 1.91253 -0.00018 -0.00108 -0.00085 -0.00194 1.91058 A3 1.86995 0.00023 -0.00109 0.00113 0.00003 1.86998 A4 1.93647 0.00020 -0.00028 0.00157 0.00128 1.93775 A5 1.93251 -0.00041 0.00290 -0.00198 0.00091 1.93343 A6 1.87166 0.00000 -0.00070 -0.00130 -0.00200 1.86966 A7 1.91022 0.00002 -0.00074 0.00003 -0.00071 1.90951 A8 1.93644 0.00034 -0.00048 0.00198 0.00149 1.93792 A9 1.87563 -0.00027 0.00050 -0.00183 -0.00133 1.87430 A10 1.93667 0.00022 -0.00032 0.00187 0.00156 1.93822 A11 1.86968 0.00010 -0.00066 -0.00019 -0.00085 1.86883 A12 1.93299 -0.00042 0.00171 -0.00204 -0.00033 1.93266 A13 1.93899 0.00016 -0.00022 0.00152 0.00130 1.94029 A14 1.91072 0.00005 -0.00079 -0.00008 -0.00087 1.90985 A15 1.87590 -0.00029 -0.00007 -0.00315 -0.00323 1.87267 A16 1.93507 0.00020 -0.00038 0.00204 0.00166 1.93673 A17 1.92958 -0.00006 0.00113 -0.00002 0.00111 1.93068 A18 1.87142 -0.00008 0.00036 -0.00054 -0.00019 1.87123 A19 1.79064 0.00024 0.00065 0.00198 0.00260 1.79324 A20 1.79202 0.00009 0.00212 0.00051 0.00262 1.79464 A21 1.80108 -0.00048 0.00108 -0.00247 -0.00142 1.79966 D1 -3.12833 0.00033 -0.00142 0.00490 0.00347 -3.12486 D2 -1.26333 -0.00008 0.00052 0.00301 0.00355 -1.25979 D3 -1.01214 0.00041 -0.00014 0.00604 0.00589 -1.00625 D4 0.85286 0.00000 0.00180 0.00416 0.00596 0.85882 D5 1.10281 0.00041 0.00078 0.00597 0.00674 1.10955 D6 2.96781 0.00000 0.00272 0.00409 0.00681 2.97462 D7 3.08033 -0.00011 0.00430 0.01301 0.01731 3.09765 D8 1.22228 -0.00013 0.00154 0.01259 0.01414 1.23642 D9 -1.15161 -0.00018 0.00336 0.01201 0.01537 -1.13624 D10 -3.00967 -0.00020 0.00059 0.01159 0.01219 -2.99748 D11 0.96262 -0.00010 0.00357 0.01297 0.01654 0.97916 D12 -0.89543 -0.00012 0.00081 0.01256 0.01336 -0.88207 D13 3.12448 0.00015 0.00451 0.03001 0.03452 -3.12419 D14 -1.30170 0.00029 0.00614 0.03153 0.03768 -1.26402 D15 -1.03974 0.00013 0.00487 0.02987 0.03473 -1.00501 D16 0.81727 0.00027 0.00650 0.03139 0.03789 0.85516 D17 1.07163 0.00029 0.00529 0.03201 0.03729 1.10891 D18 2.92863 0.00043 0.00691 0.03353 0.04045 2.96908 Item Value Threshold Converged? Maximum Force 0.000476 0.000015 NO RMS Force 0.000226 0.000010 NO Maximum Displacement 0.064431 0.000060 NO RMS Displacement 0.018526 0.000040 NO Predicted change in Energy=-2.925882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497335 2.308709 0.254365 2 1 0 0.949461 3.241661 0.595778 3 1 0 0.540132 2.225235 -0.832995 4 1 0 -0.532665 2.251609 0.611298 5 6 0 0.590954 -0.534752 0.376691 6 1 0 1.116496 -1.406557 0.770540 7 1 0 -0.433713 -0.528166 0.753276 8 1 0 0.607642 -0.527219 -0.714572 9 6 0 3.008447 0.965477 0.160592 10 1 0 3.616311 0.156071 0.568974 11 1 0 2.854115 0.839686 -0.912499 12 1 0 3.486121 1.923044 0.376961 13 16 0 1.415732 0.945659 1.044451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091504 0.000000 3 H 1.091399 1.800573 0.000000 4 H 1.091587 1.782454 1.799326 0.000000 5 C 2.847630 3.799713 3.013876 3.013531 0.000000 6 H 3.801710 4.654500 4.011663 4.015878 1.091493 7 H 3.027147 4.018653 3.323529 2.785157 1.091697 8 H 2.998915 4.004786 2.755827 3.283309 1.091416 9 C 2.849342 3.099971 2.943940 3.794305 2.853359 10 H 3.802742 4.078440 3.963564 4.648342 3.109179 11 H 3.012310 3.416443 2.698256 3.973130 2.944993 12 H 3.016059 2.867277 3.199089 4.039000 3.797730 13 S 1.823622 2.385444 2.434912 2.385243 1.821477 6 7 8 9 10 6 H 0.000000 7 H 1.781859 0.000000 8 H 1.799368 1.799722 0.000000 9 C 3.094844 3.798778 2.959378 0.000000 10 H 2.954913 4.111550 3.341626 1.091519 0.000000 11 H 3.301143 3.931366 2.637090 1.091405 1.800843 12 H 4.105639 4.638442 3.934574 1.091752 1.782137 13 S 2.386942 2.382728 2.432394 1.821631 2.385807 11 12 13 11 H 0.000000 12 H 1.798834 0.000000 13 S 2.431013 2.384814 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9189558 5.8951849 3.6605259 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9229182496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683160619 A.U. after 8 cycles Convg = 0.9661D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150625 -0.000236929 -0.000007392 2 1 0.000037726 0.000040558 -0.000182714 3 1 -0.000013023 -0.000270869 0.000041020 4 1 0.000009512 0.000218097 0.000115965 5 6 -0.000041728 -0.000411765 -0.000287414 6 1 0.000195169 0.000046066 0.000001640 7 1 0.000055159 -0.000197156 0.000066666 8 1 -0.000102982 0.000260206 0.000012541 9 6 0.000350248 -0.000001265 -0.000094564 10 1 -0.000051204 -0.000121884 -0.000169131 11 1 -0.000092415 0.000081388 0.000010794 12 1 0.000076707 -0.000122293 0.000210406 13 16 -0.000573795 0.000715845 0.000282183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715845 RMS 0.000217797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000397811 RMS 0.000174367 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -4.45D-05 DEPred=-2.93D-05 R= 1.52D+00 SS= 1.41D+00 RLast= 9.93D-02 DXNew= 5.0454D+00 2.9788D-01 Trust test= 1.52D+00 RLast= 9.93D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00800 0.02360 0.05853 0.06991 Eigenvalues --- 0.08368 0.08407 0.08461 0.08801 0.08853 Eigenvalues --- 0.10438 0.14301 0.14451 0.15855 0.15910 Eigenvalues --- 0.15967 0.15996 0.16004 0.16135 0.16672 Eigenvalues --- 0.17683 0.28263 0.36453 0.37204 0.37229 Eigenvalues --- 0.37230 0.37232 0.37236 0.37259 0.37286 Eigenvalues --- 0.39545 0.42444 0.42698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-8.60114381D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06330 -1.05613 -0.00717 Iteration 1 RMS(Cart)= 0.02338194 RMS(Int)= 0.00042054 Iteration 2 RMS(Cart)= 0.00043383 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 -0.00001 -0.00013 0.00007 -0.00006 2.06258 R2 2.06244 -0.00002 -0.00093 -0.00009 -0.00102 2.06142 R3 2.06280 0.00002 -0.00009 0.00020 0.00011 2.06291 R4 3.44615 -0.00027 -0.00118 -0.00279 -0.00397 3.44217 R5 2.06262 0.00006 -0.00019 -0.00020 -0.00039 2.06223 R6 2.06301 -0.00003 -0.00028 0.00005 -0.00023 2.06278 R7 2.06248 -0.00001 -0.00061 -0.00013 -0.00074 2.06174 R8 3.44209 0.00028 -0.00047 0.00010 -0.00037 3.44172 R9 2.06267 0.00000 -0.00030 0.00027 -0.00003 2.06264 R10 2.06246 -0.00001 -0.00035 -0.00019 -0.00054 2.06192 R11 2.06311 -0.00003 -0.00030 -0.00036 -0.00066 2.06245 R12 3.44238 0.00027 -0.00130 -0.00001 -0.00131 3.44107 A1 1.93988 0.00005 0.00163 0.00022 0.00185 1.94173 A2 1.91058 -0.00010 -0.00215 -0.00164 -0.00380 1.90678 A3 1.86998 0.00018 -0.00005 -0.00005 -0.00010 1.86988 A4 1.93775 0.00007 0.00134 0.00000 0.00135 1.93910 A5 1.93343 -0.00040 0.00120 -0.00010 0.00109 1.93452 A6 1.86966 0.00021 -0.00218 0.00160 -0.00059 1.86907 A7 1.90951 0.00000 -0.00081 -0.00077 -0.00158 1.90793 A8 1.93792 0.00019 0.00154 0.00061 0.00215 1.94008 A9 1.87430 -0.00021 -0.00138 -0.00118 -0.00256 1.87174 A10 1.93822 0.00001 0.00163 -0.00050 0.00113 1.93935 A11 1.86883 0.00027 -0.00096 0.00255 0.00159 1.87042 A12 1.93266 -0.00027 -0.00022 -0.00068 -0.00090 1.93176 A13 1.94029 -0.00002 0.00137 -0.00122 0.00014 1.94043 A14 1.90985 -0.00001 -0.00099 -0.00102 -0.00201 1.90783 A15 1.87267 0.00006 -0.00344 0.00062 -0.00281 1.86986 A16 1.93673 0.00012 0.00174 0.00071 0.00244 1.93917 A17 1.93068 -0.00014 0.00127 -0.00081 0.00046 1.93114 A18 1.87123 -0.00001 -0.00018 0.00181 0.00163 1.87285 A19 1.79324 0.00003 0.00281 -0.00085 0.00196 1.79520 A20 1.79464 0.00000 0.00295 0.00070 0.00365 1.79829 A21 1.79966 -0.00030 -0.00142 -0.00314 -0.00457 1.79509 D1 -3.12486 0.00038 0.00358 0.01635 0.01993 -3.10493 D2 -1.25979 0.00007 0.00381 0.01294 0.01676 -1.24303 D3 -1.00625 0.00032 0.00626 0.01652 0.02277 -0.98348 D4 0.85882 0.00001 0.00648 0.01311 0.01960 0.87842 D5 1.10955 0.00030 0.00723 0.01748 0.02470 1.13425 D6 2.97462 -0.00001 0.00745 0.01407 0.02153 2.99615 D7 3.09765 -0.00024 0.01874 -0.02007 -0.00133 3.09632 D8 1.23642 -0.00015 0.01515 -0.01960 -0.00445 1.23197 D9 -1.13624 -0.00021 0.01660 -0.02026 -0.00366 -1.13990 D10 -2.99748 -0.00012 0.01301 -0.01979 -0.00677 -3.00425 D11 0.97916 -0.00018 0.01786 -0.01967 -0.00181 0.97735 D12 -0.88207 -0.00009 0.01427 -0.01920 -0.00493 -0.88700 D13 -3.12419 0.00024 0.03705 0.00860 0.04566 -3.07853 D14 -1.26402 0.00017 0.04054 0.00694 0.04748 -1.21654 D15 -1.00501 0.00017 0.03731 0.00702 0.04433 -0.96067 D16 0.85516 0.00011 0.04080 0.00536 0.04616 0.90132 D17 1.10891 0.00023 0.04006 0.00855 0.04861 1.15752 D18 2.96908 0.00016 0.04355 0.00689 0.05043 3.01951 Item Value Threshold Converged? Maximum Force 0.000398 0.000015 NO RMS Force 0.000174 0.000010 NO Maximum Displacement 0.076287 0.000060 NO RMS Displacement 0.023381 0.000040 NO Predicted change in Energy=-4.092710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492370 2.308731 0.247434 2 1 0 0.953542 3.243449 0.571368 3 1 0 0.518181 2.210674 -0.838700 4 1 0 -0.532087 2.264149 0.621853 5 6 0 0.596711 -0.534395 0.378686 6 1 0 1.128056 -1.400150 0.777498 7 1 0 -0.427996 -0.534871 0.754869 8 1 0 0.614951 -0.529324 -0.712174 9 6 0 3.006707 0.966769 0.162926 10 1 0 3.592923 0.129599 0.546170 11 1 0 2.852819 0.880056 -0.913801 12 1 0 3.507795 1.903227 0.414161 13 16 0 1.412395 0.952543 1.042570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091472 0.000000 3 H 1.090858 1.801238 0.000000 4 H 1.091645 1.780076 1.799761 0.000000 5 C 2.848067 3.799548 3.003931 3.027403 0.000000 6 H 3.800114 4.651447 4.002761 4.025840 1.091288 7 H 3.031607 4.027161 3.312511 2.804111 1.091577 8 H 2.998405 3.999493 2.744624 3.301335 1.091025 9 C 2.851297 3.092829 2.956910 3.796956 2.847477 10 H 3.801485 4.082038 3.962673 4.645185 3.073471 11 H 2.993543 3.376183 2.688256 3.966300 2.959935 12 H 3.047133 2.888792 3.256068 4.061287 3.797061 13 S 1.821520 2.383449 2.433453 2.382924 1.821281 6 7 8 9 10 6 H 0.000000 7 H 1.780595 0.000000 8 H 1.800205 1.799997 0.000000 9 C 3.083721 3.795064 2.953742 0.000000 10 H 2.910192 4.080793 3.299383 1.091503 0.000000 11 H 3.321843 3.943378 2.652368 1.091120 1.800682 12 H 4.087478 4.642290 3.943917 1.091404 1.780570 13 S 2.384591 2.383739 2.431249 1.820936 2.382929 11 12 13 11 H 0.000000 12 H 1.799821 0.000000 13 S 2.430527 2.385247 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9204497 5.9049994 3.6633142 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0030021926 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683216797 A.U. after 9 cycles Convg = 0.4364D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171494 0.000251452 0.000448133 2 1 0.000206537 0.000120371 -0.000374147 3 1 0.000022211 -0.000167513 -0.000287079 4 1 -0.000074821 0.000037065 -0.000079547 5 6 -0.000223723 -0.000200542 0.000149228 6 1 0.000263927 -0.000165103 -0.000151907 7 1 -0.000062472 -0.000070221 -0.000024495 8 1 -0.000120087 0.000085769 -0.000211711 9 6 0.000428293 0.000005402 0.000204594 10 1 0.000059385 -0.000172251 -0.000214658 11 1 -0.000038359 0.000032469 -0.000157552 12 1 0.000019568 0.000183544 0.000023657 13 16 -0.000308964 0.000059559 0.000675483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675483 RMS 0.000217520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479832 RMS 0.000189206 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.62D-05 DEPred=-4.09D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D+00 3.8211D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00511 0.02363 0.05224 0.07013 Eigenvalues --- 0.08343 0.08404 0.08672 0.08808 0.09035 Eigenvalues --- 0.10571 0.14383 0.15090 0.15590 0.15935 Eigenvalues --- 0.15991 0.16002 0.16102 0.16219 0.16389 Eigenvalues --- 0.17505 0.28935 0.36545 0.37225 0.37227 Eigenvalues --- 0.37230 0.37233 0.37236 0.37292 0.37379 Eigenvalues --- 0.40896 0.42286 0.42700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.65883250D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37614 -2.40153 0.89122 0.13417 Iteration 1 RMS(Cart)= 0.02148033 RMS(Int)= 0.00025395 Iteration 2 RMS(Cart)= 0.00026696 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06258 0.00008 -0.00009 0.00025 0.00016 2.06274 R2 2.06142 0.00030 -0.00043 0.00070 0.00026 2.06168 R3 2.06291 0.00004 0.00006 -0.00001 0.00005 2.06296 R4 3.44217 0.00032 -0.00173 0.00103 -0.00071 3.44147 R5 2.06223 0.00020 -0.00008 0.00043 0.00035 2.06259 R6 2.06278 0.00005 -0.00030 0.00013 -0.00017 2.06261 R7 2.06174 0.00021 -0.00043 0.00054 0.00012 2.06186 R8 3.44172 0.00044 0.00228 0.00052 0.00281 3.44453 R9 2.06264 0.00009 -0.00002 0.00011 0.00008 2.06272 R10 2.06192 0.00016 -0.00039 0.00049 0.00010 2.06202 R11 2.06245 0.00017 -0.00051 0.00049 -0.00002 2.06244 R12 3.44107 0.00048 0.00213 0.00063 0.00276 3.44383 A1 1.94173 -0.00013 0.00067 -0.00151 -0.00082 1.94091 A2 1.90678 0.00009 -0.00167 0.00185 0.00022 1.90700 A3 1.86988 0.00024 0.00141 0.00046 0.00189 1.87177 A4 1.93910 -0.00003 0.00095 -0.00057 0.00038 1.93948 A5 1.93452 -0.00034 -0.00365 0.00074 -0.00291 1.93161 A6 1.86907 0.00021 0.00226 -0.00089 0.00139 1.87046 A7 1.90793 0.00006 -0.00037 0.00127 0.00090 1.90883 A8 1.94008 -0.00005 0.00213 -0.00148 0.00066 1.94073 A9 1.87174 0.00003 -0.00288 0.00160 -0.00127 1.87047 A10 1.93935 -0.00009 0.00042 0.00013 0.00054 1.93990 A11 1.87042 0.00016 0.00403 -0.00216 0.00187 1.87229 A12 1.93176 -0.00010 -0.00339 0.00069 -0.00270 1.92907 A13 1.94043 -0.00012 -0.00082 0.00005 -0.00078 1.93966 A14 1.90783 0.00007 -0.00072 0.00160 0.00088 1.90872 A15 1.86986 0.00024 -0.00046 0.00003 -0.00043 1.86943 A16 1.93917 -0.00001 0.00221 -0.00104 0.00118 1.94035 A17 1.93114 -0.00009 -0.00216 0.00077 -0.00138 1.92976 A18 1.87285 -0.00007 0.00192 -0.00140 0.00052 1.87338 A19 1.79520 -0.00009 -0.00090 0.00033 -0.00054 1.79467 A20 1.79829 -0.00026 -0.00074 -0.00114 -0.00187 1.79642 A21 1.79509 0.00006 -0.00641 0.00190 -0.00445 1.79063 D1 -3.10493 0.00034 0.02594 0.00698 0.03292 -3.07201 D2 -1.24303 0.00030 0.01867 0.00877 0.02741 -1.21562 D3 -0.98348 0.00012 0.02550 0.00586 0.03138 -0.95210 D4 0.87842 0.00008 0.01823 0.00766 0.02587 0.90430 D5 1.13425 0.00001 0.02594 0.00504 0.03101 1.16526 D6 2.99615 -0.00003 0.01867 0.00683 0.02550 3.02165 D7 3.09632 -0.00037 -0.02585 -0.00670 -0.03256 3.06376 D8 1.23197 -0.00008 -0.02286 -0.00617 -0.02903 1.20294 D9 -1.13990 -0.00020 -0.02568 -0.00552 -0.03120 -1.17111 D10 -3.00425 0.00008 -0.02269 -0.00498 -0.02768 -3.03193 D11 0.97735 -0.00027 -0.02465 -0.00631 -0.03096 0.94639 D12 -0.88700 0.00002 -0.02165 -0.00578 -0.02743 -0.91443 D13 -3.07853 0.00022 0.02087 0.00601 0.02689 -3.05164 D14 -1.21654 0.00007 0.01777 0.00661 0.02437 -1.19216 D15 -0.96067 0.00017 0.01830 0.00655 0.02486 -0.93581 D16 0.90132 0.00002 0.01520 0.00714 0.02234 0.92366 D17 1.15752 0.00006 0.02096 0.00485 0.02581 1.18333 D18 3.01951 -0.00010 0.01786 0.00544 0.02330 3.04281 Item Value Threshold Converged? Maximum Force 0.000480 0.000015 NO RMS Force 0.000189 0.000010 NO Maximum Displacement 0.060945 0.000060 NO RMS Displacement 0.021481 0.000040 NO Predicted change in Energy=-1.749210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490786 2.308465 0.241348 2 1 0 0.967299 3.244285 0.539118 3 1 0 0.500745 2.188101 -0.842942 4 1 0 -0.528832 2.283711 0.630594 5 6 0 0.598290 -0.534540 0.378209 6 1 0 1.149372 -1.397242 0.756851 7 1 0 -0.419959 -0.554722 0.770774 8 1 0 0.599257 -0.513618 -0.712677 9 6 0 3.004927 0.968005 0.171205 10 1 0 3.579537 0.116380 0.540029 11 1 0 2.851751 0.901903 -0.907139 12 1 0 3.516498 1.893646 0.440698 13 16 0 1.406698 0.956083 1.046792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091554 0.000000 3 H 1.090995 1.800913 0.000000 4 H 1.091672 1.780303 1.800133 0.000000 5 C 2.848327 3.800208 2.985548 3.045758 0.000000 6 H 3.798913 4.650196 3.979288 4.047434 1.091474 7 H 3.050834 4.051000 3.312831 2.843977 1.091488 8 H 2.980953 3.977974 2.706650 3.301819 1.091087 9 C 2.850028 3.077131 2.964466 3.798628 2.844713 10 H 3.799320 4.075239 3.960252 4.645882 3.055768 11 H 2.978522 3.336100 2.680607 3.962620 2.965396 12 H 3.060515 2.886577 3.290776 4.068527 3.796832 13 S 1.821147 2.384675 2.430991 2.383714 1.822768 6 7 8 9 10 6 H 0.000000 7 H 1.781245 0.000000 8 H 1.800814 1.800310 0.000000 9 C 3.062753 3.795790 2.960355 0.000000 10 H 2.871195 4.061969 3.293667 1.091546 0.000000 11 H 3.309535 3.954900 2.667442 1.091173 1.800282 12 H 4.066101 4.647489 3.954174 1.091395 1.781156 13 S 2.385040 2.386502 2.430579 1.822397 2.383934 11 12 13 11 H 0.000000 12 H 1.800584 0.000000 13 S 2.430835 2.386972 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9203122 5.8996608 3.6666666 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9784806870 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683261786 A.U. after 9 cycles Convg = 0.3663D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285530 0.000324579 0.000276148 2 1 0.000195248 0.000021684 -0.000234092 3 1 -0.000033715 -0.000006172 -0.000225342 4 1 -0.000053665 -0.000040646 -0.000113771 5 6 -0.000023383 0.000182285 0.000341500 6 1 0.000092980 -0.000104258 -0.000171716 7 1 -0.000083737 0.000027612 -0.000030115 8 1 -0.000082625 -0.000089856 -0.000158268 9 6 0.000062907 -0.000021952 0.000364894 10 1 0.000083664 -0.000072340 -0.000131803 11 1 0.000024610 0.000054438 -0.000125769 12 1 -0.000019356 0.000169311 -0.000049355 13 16 0.000122602 -0.000444684 0.000257689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444684 RMS 0.000173295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000442975 RMS 0.000133743 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -4.50D-05 DEPred=-1.75D-05 R= 2.57D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5713D-01 Trust test= 2.57D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00315 0.02364 0.04783 0.07001 Eigenvalues --- 0.08211 0.08422 0.08493 0.08807 0.08891 Eigenvalues --- 0.10730 0.14342 0.15168 0.15902 0.15933 Eigenvalues --- 0.15993 0.16003 0.16200 0.16296 0.16873 Eigenvalues --- 0.17779 0.28578 0.36434 0.37211 0.37229 Eigenvalues --- 0.37232 0.37232 0.37238 0.37292 0.37327 Eigenvalues --- 0.40235 0.42655 0.42934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54242765D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09918 -2.05237 1.37062 -0.30439 -0.11304 Iteration 1 RMS(Cart)= 0.01189604 RMS(Int)= 0.00008283 Iteration 2 RMS(Cart)= 0.00008473 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06274 0.00004 0.00029 -0.00020 0.00010 2.06283 R2 2.06168 0.00022 0.00083 -0.00008 0.00075 2.06243 R3 2.06296 0.00001 0.00007 -0.00012 -0.00006 2.06290 R4 3.44147 0.00044 0.00030 0.00074 0.00105 3.44251 R5 2.06259 0.00007 0.00045 -0.00026 0.00019 2.06278 R6 2.06261 0.00007 0.00014 -0.00001 0.00013 2.06274 R7 2.06186 0.00016 0.00059 -0.00008 0.00051 2.06237 R8 3.44453 0.00004 0.00123 -0.00060 0.00063 3.44516 R9 2.06272 0.00006 0.00024 -0.00015 0.00009 2.06281 R10 2.06202 0.00012 0.00047 -0.00007 0.00040 2.06242 R11 2.06244 0.00012 0.00040 -0.00009 0.00031 2.06274 R12 3.44383 0.00011 0.00145 -0.00049 0.00096 3.44479 A1 1.94091 -0.00012 -0.00177 -0.00021 -0.00199 1.93892 A2 1.90700 0.00013 0.00173 0.00070 0.00240 1.90940 A3 1.87177 0.00002 0.00086 -0.00043 0.00040 1.87217 A4 1.93948 -0.00009 -0.00067 -0.00020 -0.00088 1.93861 A5 1.93161 -0.00003 -0.00030 -0.00096 -0.00127 1.93035 A6 1.87046 0.00011 0.00039 0.00116 0.00154 1.87200 A7 1.90883 0.00004 0.00130 0.00002 0.00131 1.91014 A8 1.94073 -0.00016 -0.00130 -0.00013 -0.00143 1.93931 A9 1.87047 0.00012 0.00110 -0.00023 0.00087 1.87133 A10 1.93990 -0.00010 -0.00021 -0.00046 -0.00068 1.93922 A11 1.87229 -0.00002 -0.00063 0.00057 -0.00007 1.87222 A12 1.92907 0.00012 -0.00014 0.00025 0.00011 1.92918 A13 1.93966 -0.00010 -0.00072 0.00002 -0.00070 1.93896 A14 1.90872 0.00004 0.00155 -0.00021 0.00134 1.91006 A15 1.86943 0.00022 0.00078 0.00110 0.00188 1.87131 A16 1.94035 -0.00008 -0.00080 -0.00017 -0.00098 1.93937 A17 1.92976 0.00001 -0.00010 -0.00032 -0.00042 1.92934 A18 1.87338 -0.00008 -0.00062 -0.00038 -0.00101 1.87237 A19 1.79467 -0.00014 -0.00059 -0.00076 -0.00137 1.79330 A20 1.79642 -0.00020 -0.00185 -0.00049 -0.00235 1.79407 A21 1.79063 0.00029 0.00019 0.00139 0.00155 1.79218 D1 -3.07201 0.00009 0.01689 0.00156 0.01845 -3.05356 D2 -1.21562 0.00029 0.01628 0.00267 0.01897 -1.19665 D3 -0.95210 -0.00007 0.01507 0.00046 0.01552 -0.93658 D4 0.90430 0.00013 0.01446 0.00157 0.01604 0.92033 D5 1.16526 -0.00013 0.01431 0.00038 0.01466 1.17992 D6 3.02165 0.00007 0.01370 0.00149 0.01518 3.03683 D7 3.06376 -0.00018 -0.02201 0.00169 -0.02032 3.04344 D8 1.20294 -0.00002 -0.01988 0.00202 -0.01786 1.18508 D9 -1.17111 -0.00008 -0.02027 0.00188 -0.01839 -1.18949 D10 -3.03193 0.00009 -0.01814 0.00222 -0.01593 -3.04785 D11 0.94639 -0.00014 -0.02102 0.00183 -0.01919 0.92720 D12 -0.91443 0.00003 -0.01889 0.00216 -0.01673 -0.93116 D13 -3.05164 0.00010 0.00598 0.00349 0.00946 -3.04217 D14 -1.19216 -0.00001 0.00479 0.00296 0.00776 -1.18441 D15 -0.93581 0.00013 0.00554 0.00401 0.00954 -0.92627 D16 0.92366 0.00001 0.00436 0.00348 0.00783 0.93149 D17 1.18333 -0.00002 0.00409 0.00337 0.00746 1.19079 D18 3.04281 -0.00013 0.00290 0.00284 0.00575 3.04856 Item Value Threshold Converged? Maximum Force 0.000443 0.000015 NO RMS Force 0.000134 0.000010 NO Maximum Displacement 0.034253 0.000060 NO RMS Displacement 0.011898 0.000040 NO Predicted change in Energy=-6.009842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491162 2.306918 0.238281 2 1 0 0.978037 3.242134 0.520992 3 1 0 0.492240 2.175448 -0.845163 4 1 0 -0.526025 2.293509 0.634302 5 6 0 0.596787 -0.535149 0.378008 6 1 0 1.157764 -1.398124 0.741488 7 1 0 -0.416758 -0.564158 0.782211 8 1 0 0.584194 -0.505535 -0.712875 9 6 0 3.005240 0.969842 0.176730 10 1 0 3.578286 0.114166 0.538687 11 1 0 2.853812 0.912955 -0.902603 12 1 0 3.517051 1.893267 0.453915 13 16 0 1.404579 0.955185 1.048885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091605 0.000000 3 H 1.091392 1.800054 0.000000 4 H 1.091642 1.781834 1.799894 0.000000 5 C 2.847460 3.799167 2.975638 3.054129 0.000000 6 H 3.798014 4.648970 3.966208 4.058915 1.091576 7 H 3.059944 4.062210 3.313619 2.863578 1.091557 8 H 2.970395 3.965169 2.685820 3.298806 1.091358 9 C 2.848183 3.064536 2.968656 3.798855 2.847131 10 H 3.798518 4.067652 3.960759 4.648016 3.055612 11 H 2.971004 3.312134 2.678472 3.961225 2.971722 12 H 3.061635 2.875853 3.304045 4.066841 3.798804 13 S 1.821700 2.385528 2.430807 2.385418 1.823102 6 7 8 9 10 6 H 0.000000 7 H 1.782211 0.000000 8 H 1.800242 1.800174 0.000000 9 C 3.056040 3.798662 2.971464 0.000000 10 H 2.861308 4.059533 3.303790 1.091594 0.000000 11 H 3.304649 3.964479 2.683147 1.091387 1.800068 12 H 4.059827 4.649901 3.964506 1.091558 1.782172 13 S 2.386100 2.386795 2.431159 1.822906 2.385921 11 12 13 11 H 0.000000 12 H 1.800289 0.000000 13 S 2.431124 2.386740 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9099478 5.9053359 3.6668585 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9476166145 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272427 A.U. after 8 cycles Convg = 0.8443D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154897 0.000263845 -0.000095700 2 1 0.000026662 -0.000007649 -0.000030820 3 1 -0.000002950 -0.000024879 0.000002129 4 1 0.000020458 -0.000006306 0.000007944 5 6 0.000085331 0.000137463 0.000070692 6 1 -0.000021391 -0.000024584 -0.000023368 7 1 -0.000004626 0.000017429 0.000003187 8 1 -0.000008277 -0.000031767 -0.000005499 9 6 -0.000081064 0.000001485 0.000064986 10 1 0.000018631 0.000016697 -0.000004007 11 1 0.000025054 0.000012186 -0.000003999 12 1 -0.000015277 0.000021435 -0.000012577 13 16 0.000112347 -0.000375354 0.000027033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375354 RMS 0.000088750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000274246 RMS 0.000050680 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.06D-05 DEPred=-6.01D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 5.0454D+00 1.9085D-01 Trust test= 1.77D+00 RLast= 6.36D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00294 0.02335 0.05114 0.06906 Eigenvalues --- 0.07528 0.08397 0.08429 0.08800 0.08863 Eigenvalues --- 0.10911 0.13582 0.14511 0.15859 0.15942 Eigenvalues --- 0.15963 0.16002 0.16005 0.16248 0.16711 Eigenvalues --- 0.18117 0.27636 0.36331 0.37087 0.37227 Eigenvalues --- 0.37230 0.37232 0.37234 0.37245 0.37303 Eigenvalues --- 0.39033 0.42652 0.42779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.77617333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22889 -0.27640 -0.02874 0.14273 -0.06648 Iteration 1 RMS(Cart)= 0.00166658 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06283 0.00000 0.00001 -0.00002 -0.00001 2.06282 R2 2.06243 0.00000 0.00018 -0.00013 0.00005 2.06248 R3 2.06290 -0.00002 -0.00003 -0.00004 -0.00007 2.06284 R4 3.44251 0.00027 0.00051 0.00045 0.00096 3.44347 R5 2.06278 0.00000 0.00005 -0.00003 0.00001 2.06279 R6 2.06274 0.00001 0.00004 -0.00001 0.00002 2.06277 R7 2.06237 0.00000 0.00013 -0.00007 0.00006 2.06242 R8 3.44516 -0.00012 0.00002 -0.00030 -0.00029 3.44488 R9 2.06281 0.00000 0.00000 -0.00003 -0.00003 2.06278 R10 2.06242 0.00000 0.00011 -0.00007 0.00004 2.06246 R11 2.06274 0.00001 0.00010 -0.00006 0.00005 2.06279 R12 3.44479 -0.00007 0.00012 -0.00018 -0.00007 3.44473 A1 1.93892 0.00000 -0.00046 0.00031 -0.00015 1.93877 A2 1.90940 0.00002 0.00070 -0.00020 0.00050 1.90990 A3 1.87217 0.00000 0.00001 -0.00003 -0.00002 1.87216 A4 1.93861 0.00001 -0.00024 0.00027 0.00003 1.93864 A5 1.93035 -0.00003 -0.00017 -0.00022 -0.00039 1.92995 A6 1.87200 -0.00001 0.00020 -0.00016 0.00004 1.87204 A7 1.91014 -0.00001 0.00033 -0.00024 0.00009 1.91024 A8 1.93931 -0.00004 -0.00042 0.00006 -0.00036 1.93895 A9 1.87133 0.00006 0.00037 0.00014 0.00051 1.87184 A10 1.93922 -0.00001 -0.00016 0.00005 -0.00012 1.93910 A11 1.87222 -0.00004 -0.00028 -0.00017 -0.00045 1.87176 A12 1.92918 0.00004 0.00020 0.00015 0.00035 1.92952 A13 1.93896 -0.00001 -0.00005 0.00007 0.00003 1.93899 A14 1.91006 0.00000 0.00036 -0.00021 0.00015 1.91021 A15 1.87131 0.00003 0.00045 0.00001 0.00046 1.87177 A16 1.93937 -0.00002 -0.00036 -0.00003 -0.00039 1.93898 A17 1.92934 0.00004 0.00001 0.00027 0.00027 1.92961 A18 1.87237 -0.00003 -0.00039 -0.00012 -0.00051 1.87186 A19 1.79330 0.00000 -0.00027 0.00021 -0.00006 1.79324 A20 1.79407 -0.00005 -0.00055 -0.00001 -0.00056 1.79350 A21 1.79218 0.00008 0.00082 0.00009 0.00091 1.79309 D1 -3.05356 0.00000 0.00137 0.00085 0.00222 -3.05134 D2 -1.19665 0.00006 0.00200 0.00101 0.00301 -1.19364 D3 -0.93658 -0.00001 0.00072 0.00108 0.00180 -0.93478 D4 0.92033 0.00005 0.00134 0.00124 0.00258 0.92292 D5 1.17992 -0.00002 0.00045 0.00118 0.00163 1.18155 D6 3.03683 0.00004 0.00108 0.00134 0.00241 3.03924 D7 3.04344 -0.00001 -0.00185 -0.00029 -0.00214 3.04130 D8 1.18508 0.00003 -0.00143 -0.00036 -0.00179 1.18329 D9 -1.18949 -0.00001 -0.00143 -0.00058 -0.00200 -1.19149 D10 -3.04785 0.00003 -0.00100 -0.00065 -0.00166 -3.04951 D11 0.92720 -0.00002 -0.00168 -0.00054 -0.00222 0.92498 D12 -0.93116 0.00001 -0.00126 -0.00062 -0.00188 -0.93304 D13 -3.04217 -0.00002 -0.00030 -0.00107 -0.00137 -3.04354 D14 -1.18441 -0.00002 -0.00050 -0.00083 -0.00133 -1.18573 D15 -0.92627 0.00001 -0.00007 -0.00082 -0.00089 -0.92716 D16 0.93149 0.00001 -0.00027 -0.00057 -0.00084 0.93065 D17 1.19079 -0.00002 -0.00075 -0.00077 -0.00152 1.18927 D18 3.04856 -0.00002 -0.00095 -0.00053 -0.00148 3.04708 Item Value Threshold Converged? Maximum Force 0.000274 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.004759 0.000060 NO RMS Displacement 0.001667 0.000040 NO Predicted change in Energy=-4.005844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491410 2.306813 0.238062 2 1 0 0.979969 3.241644 0.519110 3 1 0 0.491294 2.174116 -0.845261 4 1 0 -0.525355 2.294816 0.635117 5 6 0 0.596261 -0.535499 0.377740 6 1 0 1.157806 -1.398993 0.739125 7 1 0 -0.416603 -0.564847 0.783656 8 1 0 0.581675 -0.504997 -0.713125 9 6 0 3.005424 0.970158 0.177385 10 1 0 3.579578 0.115393 0.539693 11 1 0 2.854754 0.913071 -0.902062 12 1 0 3.515687 1.894485 0.454516 13 16 0 1.404467 0.954296 1.048903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091599 0.000000 3 H 1.091419 1.799980 0.000000 4 H 1.091607 1.782116 1.799906 0.000000 5 C 2.847673 3.799214 2.974687 3.055315 0.000000 6 H 3.798440 4.649252 3.965050 4.060551 1.091583 7 H 3.060815 4.063222 3.313542 2.865582 1.091569 8 H 2.969710 3.964134 2.683892 3.298822 1.091388 9 C 2.847911 3.062498 2.969203 3.798768 2.848019 10 H 3.798696 4.065937 3.961557 4.648598 3.057788 11 H 2.971160 3.310106 2.679441 3.961978 2.972715 12 H 3.059922 2.872087 3.303720 4.064837 3.799179 13 S 1.822207 2.385968 2.430988 2.385880 1.822950 6 7 8 9 10 6 H 0.000000 7 H 1.782287 0.000000 8 H 1.800052 1.800137 0.000000 9 C 3.056488 3.799220 2.973827 0.000000 10 H 2.863235 4.060998 3.307848 1.091579 0.000000 11 H 3.304355 3.965811 2.685796 1.091406 1.800088 12 H 4.060493 4.649683 3.966021 1.091581 1.782276 13 S 2.386372 2.386304 2.431309 1.822871 2.386244 11 12 13 11 H 0.000000 12 H 1.800086 0.000000 13 S 2.431315 2.386315 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074950 5.9063921 3.6662002 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9371323867 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273080 A.U. after 7 cycles Convg = 0.2088D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076361 0.000122079 -0.000089213 2 1 0.000007298 -0.000012932 0.000002985 3 1 -0.000004189 -0.000022584 0.000019402 4 1 0.000014337 0.000007521 0.000022370 5 6 0.000055557 0.000097285 0.000002426 6 1 -0.000015288 -0.000000192 0.000016474 7 1 -0.000003037 -0.000006919 -0.000004387 8 1 0.000002438 -0.000004958 0.000008808 9 6 -0.000074719 0.000023152 0.000015591 10 1 0.000007883 0.000011815 0.000010746 11 1 0.000003844 -0.000006897 0.000008239 12 1 0.000005400 -0.000004204 -0.000000391 13 16 0.000076836 -0.000203168 -0.000013049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203168 RMS 0.000050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119089 RMS 0.000025442 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -6.53D-07 DEPred=-4.01D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.31D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00227 0.00301 0.01711 0.05251 0.06924 Eigenvalues --- 0.07743 0.08327 0.08438 0.08798 0.08836 Eigenvalues --- 0.10902 0.12011 0.14467 0.15581 0.15931 Eigenvalues --- 0.15951 0.16001 0.16045 0.16450 0.16689 Eigenvalues --- 0.17831 0.27876 0.35228 0.36457 0.37214 Eigenvalues --- 0.37231 0.37231 0.37236 0.37253 0.37294 Eigenvalues --- 0.37366 0.39588 0.42682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.09348460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75116 -0.81743 0.05810 0.03564 -0.02747 Iteration 1 RMS(Cart)= 0.00082723 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06282 -0.00001 -0.00002 -0.00001 -0.00003 2.06279 R2 2.06248 -0.00002 -0.00004 0.00000 -0.00004 2.06244 R3 2.06284 -0.00001 -0.00004 0.00001 -0.00003 2.06280 R4 3.44347 0.00012 0.00055 0.00015 0.00070 3.44417 R5 2.06279 0.00000 -0.00002 0.00002 0.00000 2.06279 R6 2.06277 0.00000 0.00000 0.00002 0.00003 2.06279 R7 2.06242 -0.00001 -0.00001 0.00000 -0.00001 2.06242 R8 3.44488 -0.00010 -0.00029 -0.00022 -0.00051 3.44436 R9 2.06278 0.00000 -0.00003 0.00003 0.00000 2.06278 R10 2.06246 -0.00001 -0.00002 0.00000 -0.00001 2.06244 R11 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R12 3.44473 -0.00007 -0.00017 -0.00017 -0.00034 3.44439 A1 1.93877 0.00002 0.00008 0.00009 0.00016 1.93893 A2 1.90990 0.00000 0.00011 0.00003 0.00014 1.91004 A3 1.87216 -0.00001 -0.00006 -0.00012 -0.00018 1.87198 A4 1.93864 0.00002 0.00011 0.00007 0.00018 1.93882 A5 1.92995 -0.00002 -0.00016 -0.00010 -0.00025 1.92970 A6 1.87204 -0.00001 -0.00010 0.00002 -0.00008 1.87196 A7 1.91024 -0.00001 -0.00007 -0.00011 -0.00018 1.91006 A8 1.93895 0.00000 -0.00012 0.00007 -0.00006 1.93889 A9 1.87184 0.00000 0.00026 -0.00012 0.00014 1.87198 A10 1.93910 -0.00001 -0.00002 -0.00009 -0.00011 1.93900 A11 1.87176 0.00001 -0.00031 0.00029 -0.00002 1.87174 A12 1.92952 0.00001 0.00025 -0.00002 0.00023 1.92975 A13 1.93899 0.00000 0.00008 -0.00006 0.00001 1.93900 A14 1.91021 -0.00001 -0.00004 -0.00012 -0.00016 1.91005 A15 1.87177 0.00000 0.00015 0.00002 0.00017 1.87194 A16 1.93898 0.00000 -0.00017 0.00006 -0.00010 1.93888 A17 1.92961 0.00001 0.00026 -0.00008 0.00018 1.92979 A18 1.87186 0.00001 -0.00028 0.00019 -0.00009 1.87176 A19 1.79324 0.00000 0.00011 -0.00016 -0.00005 1.79318 A20 1.79350 -0.00001 -0.00015 -0.00006 -0.00021 1.79329 A21 1.79309 0.00001 0.00049 -0.00004 0.00045 1.79354 D1 -3.05134 0.00001 0.00073 0.00076 0.00148 -3.04986 D2 -1.19364 0.00001 0.00124 0.00065 0.00188 -1.19176 D3 -0.93478 0.00001 0.00069 0.00073 0.00142 -0.93336 D4 0.92292 0.00002 0.00120 0.00062 0.00183 0.92474 D5 1.18155 0.00001 0.00068 0.00077 0.00145 1.18300 D6 3.03924 0.00002 0.00119 0.00066 0.00185 3.04109 D7 3.04130 0.00001 -0.00003 0.00034 0.00031 3.04161 D8 1.18329 0.00002 -0.00005 0.00046 0.00042 1.18370 D9 -1.19149 0.00000 -0.00013 0.00029 0.00016 -1.19133 D10 -3.04951 0.00001 -0.00015 0.00042 0.00027 -3.04924 D11 0.92498 0.00001 -0.00019 0.00035 0.00015 0.92513 D12 -0.93304 0.00001 -0.00021 0.00047 0.00026 -0.93278 D13 -3.04354 -0.00001 -0.00062 -0.00018 -0.00080 -3.04434 D14 -1.18573 -0.00001 -0.00040 -0.00038 -0.00079 -1.18652 D15 -0.92716 -0.00001 -0.00028 -0.00029 -0.00057 -0.92773 D16 0.93065 -0.00001 -0.00007 -0.00049 -0.00056 0.93009 D17 1.18927 0.00000 -0.00051 -0.00014 -0.00065 1.18862 D18 3.04708 0.00000 -0.00029 -0.00035 -0.00064 3.04644 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.002175 0.000060 NO RMS Displacement 0.000827 0.000040 NO Predicted change in Energy=-1.544874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491387 2.306768 0.238041 2 1 0 0.981099 3.241279 0.518090 3 1 0 0.490143 2.173241 -0.845158 4 1 0 -0.524910 2.295697 0.636267 5 6 0 0.596182 -0.535572 0.377482 6 1 0 1.157323 -1.399327 0.738869 7 1 0 -0.416739 -0.564738 0.783309 8 1 0 0.581590 -0.505151 -0.713380 9 6 0 3.005418 0.970337 0.177594 10 1 0 3.580170 0.116059 0.540099 11 1 0 2.855114 0.913106 -0.901890 12 1 0 3.515082 1.895006 0.454727 13 16 0 1.404508 0.953753 1.048808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091398 1.800052 0.000000 4 H 1.091589 1.782177 1.799986 0.000000 5 C 2.847688 3.799018 2.973846 3.056125 0.000000 6 H 3.798611 4.649196 3.964532 4.061236 1.091583 7 H 3.060646 4.063257 3.312230 2.866253 1.091583 8 H 2.969886 3.963819 2.683190 3.300096 1.091384 9 C 2.847816 3.061206 2.969782 3.798707 2.848181 10 H 3.798819 4.064806 3.962221 4.648844 3.058636 11 H 2.971354 3.308876 2.680344 3.962581 2.972917 12 H 3.059286 2.870110 3.304144 4.063870 3.799165 13 S 1.822577 2.386150 2.431115 2.386139 1.822679 6 7 8 9 10 6 H 0.000000 7 H 1.782185 0.000000 8 H 1.800013 1.800080 0.000000 9 C 3.057089 3.799276 2.974195 0.000000 10 H 2.864628 4.061762 3.308866 1.091577 0.000000 11 H 3.304835 3.965972 2.686243 1.091399 1.800089 12 H 4.061083 4.649464 3.966181 1.091592 1.782183 13 S 2.386242 2.386052 2.431234 1.822691 2.386215 11 12 13 11 H 0.000000 12 H 1.800026 0.000000 13 S 2.431282 2.386087 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9079319 5.9061480 3.6661205 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9381461632 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273336 A.U. after 6 cycles Convg = 0.4948D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011505 0.000021124 -0.000020078 2 1 0.000001883 -0.000003327 0.000000076 3 1 -0.000006183 -0.000011187 0.000009222 4 1 0.000006330 0.000007812 0.000016557 5 6 0.000017751 0.000017930 -0.000021323 6 1 -0.000005370 0.000000138 0.000016227 7 1 -0.000000115 -0.000001816 -0.000005817 8 1 0.000008992 0.000001867 0.000003523 9 6 -0.000018150 0.000017608 -0.000007838 10 1 0.000000272 0.000001232 0.000008061 11 1 -0.000002147 -0.000011791 0.000003192 12 1 0.000002109 -0.000004924 0.000000347 13 16 0.000006132 -0.000034667 -0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034667 RMS 0.000011692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023581 RMS 0.000009454 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -2.57D-07 DEPred=-1.54D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.62D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00237 0.00293 0.00855 0.04941 0.06920 Eigenvalues --- 0.07888 0.08428 0.08484 0.08794 0.08814 Eigenvalues --- 0.10841 0.14411 0.14791 0.15455 0.15889 Eigenvalues --- 0.15949 0.16000 0.16091 0.16377 0.16792 Eigenvalues --- 0.17597 0.28083 0.33797 0.36355 0.37117 Eigenvalues --- 0.37227 0.37233 0.37236 0.37244 0.37284 Eigenvalues --- 0.37301 0.39120 0.42682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.07639303D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83075 -0.91987 0.02714 0.08966 -0.02769 Iteration 1 RMS(Cart)= 0.00085675 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06279 0.00000 -0.00002 0.00000 -0.00002 2.06278 R2 2.06244 -0.00001 -0.00008 0.00003 -0.00005 2.06239 R3 2.06280 0.00000 -0.00002 0.00000 -0.00002 2.06279 R4 3.44417 0.00001 0.00041 0.00002 0.00043 3.44460 R5 2.06279 0.00000 0.00000 0.00002 0.00001 2.06280 R6 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R7 2.06242 0.00000 -0.00004 0.00002 -0.00002 2.06240 R8 3.44436 -0.00002 -0.00036 0.00003 -0.00033 3.44403 R9 2.06278 0.00000 0.00000 0.00002 0.00001 2.06279 R10 2.06244 0.00000 -0.00004 0.00002 -0.00002 2.06243 R11 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R12 3.44439 -0.00002 -0.00026 0.00002 -0.00024 3.44415 A1 1.93893 0.00001 0.00025 -0.00007 0.00018 1.93912 A2 1.91004 0.00000 -0.00007 0.00007 0.00000 1.91004 A3 1.87198 0.00000 -0.00012 0.00001 -0.00011 1.87187 A4 1.93882 0.00001 0.00021 -0.00003 0.00018 1.93900 A5 1.92970 -0.00001 -0.00018 0.00001 -0.00016 1.92954 A6 1.87196 -0.00001 -0.00012 0.00000 -0.00012 1.87184 A7 1.91006 0.00000 -0.00021 0.00005 -0.00017 1.90989 A8 1.93889 0.00001 0.00009 -0.00005 0.00004 1.93894 A9 1.87198 -0.00001 -0.00002 0.00004 0.00002 1.87200 A10 1.93900 0.00000 -0.00002 -0.00002 -0.00004 1.93896 A11 1.87174 0.00001 0.00008 -0.00001 0.00006 1.87181 A12 1.92975 -0.00001 0.00008 -0.00001 0.00007 1.92982 A13 1.93900 0.00000 0.00003 -0.00005 -0.00002 1.93898 A14 1.91005 0.00000 -0.00020 0.00006 -0.00014 1.90991 A15 1.87194 -0.00001 -0.00003 0.00001 -0.00002 1.87192 A16 1.93888 0.00001 0.00004 0.00001 0.00005 1.93893 A17 1.92979 0.00000 0.00011 -0.00003 0.00008 1.92987 A18 1.87176 0.00001 0.00005 0.00000 0.00005 1.87181 A19 1.79318 0.00001 0.00003 0.00001 0.00004 1.79322 A20 1.79329 0.00001 -0.00003 0.00003 0.00000 1.79329 A21 1.79354 -0.00002 0.00008 -0.00011 -0.00004 1.79350 D1 -3.04986 0.00002 0.00080 0.00059 0.00139 -3.04847 D2 -1.19176 0.00000 0.00088 0.00048 0.00136 -1.19040 D3 -0.93336 0.00002 0.00093 0.00052 0.00145 -0.93190 D4 0.92474 0.00000 0.00101 0.00041 0.00142 0.92617 D5 1.18300 0.00002 0.00101 0.00050 0.00150 1.18450 D6 3.04109 0.00000 0.00109 0.00039 0.00148 3.04257 D7 3.04161 0.00001 0.00080 0.00047 0.00128 3.04288 D8 1.18370 0.00001 0.00081 0.00047 0.00128 1.18498 D9 -1.19133 0.00001 0.00059 0.00054 0.00113 -1.19021 D10 -3.04924 0.00000 0.00059 0.00054 0.00113 -3.04811 D11 0.92513 0.00001 0.00066 0.00051 0.00117 0.92629 D12 -0.93278 0.00001 0.00066 0.00051 0.00117 -0.93161 D13 -3.04434 -0.00001 -0.00038 -0.00006 -0.00045 -3.04479 D14 -1.18652 0.00000 -0.00034 -0.00008 -0.00042 -1.18694 D15 -0.92773 -0.00001 -0.00030 -0.00013 -0.00043 -0.92817 D16 0.93009 -0.00001 -0.00026 -0.00015 -0.00041 0.92968 D17 1.18862 0.00000 -0.00016 -0.00014 -0.00029 1.18832 D18 3.04644 0.00000 -0.00011 -0.00016 -0.00027 3.04617 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.002550 0.000060 NO RMS Displacement 0.000857 0.000040 NO Predicted change in Energy=-7.216683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491213 2.306847 0.238191 2 1 0 0.981809 3.241147 0.517356 3 1 0 0.488832 2.172624 -0.844893 4 1 0 -0.524612 2.296509 0.637617 5 6 0 0.596397 -0.535580 0.377213 6 1 0 1.156808 -1.399439 0.739502 7 1 0 -0.416928 -0.564346 0.782066 8 1 0 0.582835 -0.505573 -0.713665 9 6 0 3.005303 0.970373 0.177612 10 1 0 3.580266 0.116302 0.540288 11 1 0 2.855098 0.912917 -0.901865 12 1 0 3.514836 1.895137 0.454663 13 16 0 1.404511 0.953539 1.048777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091574 0.000000 3 H 1.091372 1.800136 0.000000 4 H 1.091580 1.782163 1.800070 0.000000 5 C 2.847769 3.798927 2.973127 3.056992 0.000000 6 H 3.798801 4.649194 3.964358 4.061722 1.091589 7 H 3.060110 4.063042 3.310348 2.866523 1.091586 8 H 2.970544 3.963899 2.683057 3.302130 1.091375 9 C 2.847891 3.060452 2.970446 3.798755 2.847905 10 H 3.798947 4.064130 3.962846 4.648956 3.058597 11 H 2.971653 3.308180 2.681291 3.963176 2.972526 12 H 3.059193 2.869128 3.304926 4.063460 3.798904 13 S 1.822802 2.386260 2.431177 2.386239 1.822504 6 7 8 9 10 6 H 0.000000 7 H 1.782087 0.000000 8 H 1.800038 1.800053 0.000000 9 C 3.057558 3.798998 2.973405 0.000000 10 H 2.865363 4.061932 3.308129 1.091583 0.000000 11 H 3.305339 3.965360 2.685276 1.091391 1.800075 12 H 4.061485 4.649195 3.965479 1.091591 1.782096 13 S 2.386108 2.385948 2.431123 1.822565 2.386092 11 12 13 11 H 0.000000 12 H 1.800050 0.000000 13 S 2.431225 2.386011 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9075063 5.9068813 3.6662190 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9404174481 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273467 A.U. after 6 cycles Convg = 0.4179D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028095 -0.000047238 0.000035697 2 1 0.000004470 0.000002822 -0.000007622 3 1 -0.000009357 0.000001929 -0.000004439 4 1 -0.000001309 0.000005189 0.000004871 5 6 -0.000016640 -0.000030935 -0.000017346 6 1 0.000001696 0.000002232 0.000006001 7 1 -0.000002670 0.000002438 -0.000007310 8 1 0.000008362 0.000000928 -0.000002582 9 6 0.000026019 0.000011755 -0.000006078 10 1 -0.000002895 -0.000002953 0.000001882 11 1 -0.000002941 -0.000006734 -0.000002234 12 1 -0.000000795 0.000000593 -0.000004986 13 16 -0.000032033 0.000059975 0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059975 RMS 0.000017442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051364 RMS 0.000010761 Search for a local minimum. Step number 23 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -1.30D-07 DEPred=-7.22D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.73D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00290 0.00452 0.05156 0.06790 Eigenvalues --- 0.07380 0.08427 0.08446 0.08799 0.08897 Eigenvalues --- 0.10882 0.13481 0.14450 0.15878 0.15952 Eigenvalues --- 0.15968 0.16004 0.16204 0.16414 0.16564 Eigenvalues --- 0.17698 0.27579 0.36344 0.37047 0.37223 Eigenvalues --- 0.37232 0.37233 0.37241 0.37250 0.37294 Eigenvalues --- 0.38859 0.42683 0.45950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.37488754D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04035 -1.46687 0.43283 0.00832 -0.01462 Iteration 1 RMS(Cart)= 0.00087647 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06278 0.00000 -0.00001 0.00001 0.00000 2.06277 R2 2.06239 0.00000 -0.00002 0.00001 -0.00001 2.06238 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 R4 3.44460 -0.00005 0.00017 -0.00008 0.00009 3.44469 R5 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06281 R6 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R7 2.06240 0.00000 -0.00001 0.00001 0.00000 2.06240 R8 3.44403 0.00003 -0.00012 0.00005 -0.00007 3.44397 R9 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06280 R10 2.06243 0.00000 0.00000 0.00001 0.00000 2.06243 R11 2.06281 0.00000 -0.00001 0.00000 -0.00001 2.06280 R12 3.44415 0.00002 -0.00009 0.00004 -0.00005 3.44410 A1 1.93912 -0.00001 0.00009 -0.00006 0.00003 1.93915 A2 1.91004 0.00000 -0.00002 0.00003 0.00001 1.91005 A3 1.87187 0.00000 -0.00003 -0.00001 -0.00005 1.87183 A4 1.93900 0.00000 0.00010 -0.00004 0.00006 1.93906 A5 1.92954 0.00001 -0.00008 0.00008 -0.00001 1.92953 A6 1.87184 0.00000 -0.00007 0.00001 -0.00006 1.87178 A7 1.90989 0.00000 -0.00008 0.00004 -0.00004 1.90985 A8 1.93894 0.00000 0.00005 -0.00002 0.00003 1.93896 A9 1.87200 -0.00001 -0.00002 -0.00002 -0.00004 1.87196 A10 1.93896 0.00000 0.00000 -0.00001 -0.00002 1.93895 A11 1.87181 0.00001 0.00007 0.00003 0.00010 1.87191 A12 1.92982 -0.00001 -0.00002 -0.00001 -0.00003 1.92979 A13 1.93898 0.00000 -0.00004 0.00000 -0.00004 1.93894 A14 1.90991 0.00000 -0.00006 0.00004 -0.00003 1.90988 A15 1.87192 -0.00001 -0.00006 -0.00001 -0.00007 1.87185 A16 1.93893 0.00000 0.00008 -0.00004 0.00004 1.93897 A17 1.92987 0.00000 0.00001 -0.00001 -0.00001 1.92986 A18 1.87181 0.00001 0.00007 0.00003 0.00010 1.87191 A19 1.79322 0.00000 0.00004 -0.00003 0.00001 1.79323 A20 1.79329 0.00001 0.00005 -0.00001 0.00004 1.79333 A21 1.79350 -0.00001 -0.00020 0.00008 -0.00013 1.79338 D1 -3.04847 0.00001 0.00110 0.00031 0.00141 -3.04706 D2 -1.19040 0.00000 0.00091 0.00038 0.00129 -1.18910 D3 -0.93190 0.00001 0.00114 0.00028 0.00142 -0.93048 D4 0.92617 0.00000 0.00095 0.00035 0.00130 0.92747 D5 1.18450 0.00001 0.00117 0.00028 0.00145 1.18596 D6 3.04257 0.00000 0.00098 0.00036 0.00134 3.04391 D7 3.04288 0.00001 0.00089 0.00040 0.00129 3.04418 D8 1.18498 0.00000 0.00088 0.00040 0.00128 1.18626 D9 -1.19021 0.00001 0.00082 0.00046 0.00128 -1.18893 D10 -3.04811 0.00000 0.00082 0.00045 0.00126 -3.04684 D11 0.92629 0.00001 0.00085 0.00045 0.00131 0.92760 D12 -0.93161 0.00000 0.00085 0.00044 0.00129 -0.93032 D13 -3.04479 0.00000 0.00001 -0.00019 -0.00018 -3.04497 D14 -1.18694 0.00000 0.00000 -0.00019 -0.00019 -1.18713 D15 -0.92817 -0.00001 -0.00007 -0.00020 -0.00027 -0.92844 D16 0.92968 -0.00001 -0.00008 -0.00021 -0.00028 0.92940 D17 1.18832 0.00000 0.00007 -0.00024 -0.00017 1.18815 D18 3.04617 0.00000 0.00007 -0.00025 -0.00018 3.04600 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.002680 0.000060 NO RMS Displacement 0.000876 0.000040 NO Predicted change in Energy=-3.617035D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491053 2.306858 0.238407 2 1 0 0.982453 3.241022 0.516608 3 1 0 0.487503 2.172053 -0.844597 4 1 0 -0.524342 2.297241 0.638935 5 6 0 0.596585 -0.535605 0.376975 6 1 0 1.156320 -1.399492 0.740250 7 1 0 -0.417208 -0.563946 0.780688 8 1 0 0.584253 -0.506011 -0.713928 9 6 0 3.005237 0.970427 0.177622 10 1 0 3.580247 0.116417 0.540380 11 1 0 2.855014 0.912800 -0.901844 12 1 0 3.514764 1.895226 0.454558 13 16 0 1.404488 0.953466 1.048806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091573 0.000000 3 H 1.091367 1.800152 0.000000 4 H 1.091578 1.782167 1.800103 0.000000 5 C 2.847795 3.798855 2.972465 3.057796 0.000000 6 H 3.798876 4.649152 3.964213 4.062108 1.091592 7 H 3.059497 4.062827 3.308435 2.866698 1.091588 8 H 2.971172 3.963967 2.682995 3.304155 1.091375 9 C 2.847957 3.059766 2.971164 3.798838 2.847714 10 H 3.798991 4.063527 3.963441 4.649016 3.058442 11 H 2.971848 3.307432 2.682182 3.963676 2.972164 12 H 3.059246 2.868382 3.305865 4.063249 3.798779 13 S 1.822849 2.386265 2.431211 2.386233 1.822469 6 7 8 9 10 6 H 0.000000 7 H 1.782067 0.000000 8 H 1.800056 1.800044 0.000000 9 C 3.058032 3.798831 2.972523 0.000000 10 H 2.865894 4.062054 3.307066 1.091588 0.000000 11 H 3.305863 3.964736 2.684156 1.091391 1.800056 12 H 4.061901 4.649117 3.964743 1.091587 1.782081 13 S 2.386044 2.386001 2.431068 1.822539 2.386016 11 12 13 11 H 0.000000 12 H 1.800071 0.000000 13 S 2.431197 2.386065 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076429 5.9068414 3.6662999 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9412432338 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273544 A.U. after 6 cycles Convg = 0.1533D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039024 -0.000062543 0.000047941 2 1 0.000002121 0.000005159 -0.000008564 3 1 -0.000007732 0.000005676 -0.000006771 4 1 -0.000003314 0.000004805 -0.000001146 5 6 -0.000022510 -0.000044811 -0.000013009 6 1 0.000001771 0.000001547 -0.000000401 7 1 -0.000001155 0.000006145 -0.000003906 8 1 0.000005031 0.000000160 -0.000002478 9 6 0.000036524 0.000001288 -0.000006868 10 1 -0.000001494 -0.000001641 -0.000000993 11 1 -0.000001979 -0.000001285 -0.000002310 12 1 -0.000004286 0.000003360 -0.000003767 13 16 -0.000042000 0.000082139 0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082139 RMS 0.000023064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063903 RMS 0.000012445 Search for a local minimum. Step number 24 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -7.74D-08 DEPred=-3.62D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 4.64D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00287 0.00302 0.05188 0.06700 Eigenvalues --- 0.07191 0.08363 0.08435 0.08800 0.08875 Eigenvalues --- 0.10870 0.11735 0.14425 0.15764 0.15948 Eigenvalues --- 0.15953 0.16008 0.16118 0.16364 0.16856 Eigenvalues --- 0.17660 0.27608 0.36385 0.37027 0.37220 Eigenvalues --- 0.37232 0.37236 0.37242 0.37253 0.37292 Eigenvalues --- 0.38904 0.42683 0.46023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.44047542D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.92133 -2.76754 0.65401 0.33386 -0.14166 Iteration 1 RMS(Cart)= 0.00092308 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06277 0.00000 0.00002 0.00000 0.00002 2.06279 R2 2.06238 0.00001 0.00004 -0.00001 0.00003 2.06241 R3 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 R4 3.44469 -0.00006 -0.00019 -0.00009 -0.00028 3.44441 R5 2.06281 0.00000 0.00000 -0.00001 0.00000 2.06281 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06240 0.00000 0.00002 -0.00001 0.00001 2.06241 R8 3.44397 0.00005 0.00021 0.00000 0.00021 3.44417 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06244 R11 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R12 3.44410 0.00003 0.00016 -0.00001 0.00015 3.44425 A1 1.93915 -0.00001 -0.00014 0.00001 -0.00013 1.93902 A2 1.91005 0.00000 0.00006 -0.00008 -0.00002 1.91002 A3 1.87183 0.00001 0.00003 0.00002 0.00005 1.87188 A4 1.93906 -0.00001 -0.00007 0.00000 -0.00007 1.93899 A5 1.92953 0.00001 0.00012 0.00002 0.00014 1.92967 A6 1.87178 0.00001 0.00001 0.00003 0.00004 1.87182 A7 1.90985 0.00001 0.00012 -0.00002 0.00010 1.90995 A8 1.93896 0.00000 -0.00003 0.00003 0.00001 1.93897 A9 1.87196 0.00000 -0.00006 0.00003 -0.00003 1.87193 A10 1.93895 0.00000 0.00000 0.00001 0.00001 1.93896 A11 1.87191 0.00000 0.00009 -0.00007 0.00001 1.87192 A12 1.92979 0.00000 -0.00011 0.00002 -0.00010 1.92969 A13 1.93894 0.00000 -0.00006 0.00004 -0.00002 1.93892 A14 1.90988 0.00000 0.00012 -0.00003 0.00009 1.90997 A15 1.87185 0.00000 -0.00008 0.00005 -0.00003 1.87182 A16 1.93897 0.00000 0.00000 0.00001 0.00000 1.93897 A17 1.92986 0.00000 -0.00008 0.00001 -0.00006 1.92980 A18 1.87191 0.00000 0.00010 -0.00008 0.00002 1.87194 A19 1.79323 0.00000 0.00000 0.00002 0.00002 1.79325 A20 1.79333 0.00000 0.00005 0.00001 0.00006 1.79339 A21 1.79338 0.00000 -0.00017 0.00006 -0.00011 1.79327 D1 -3.04706 0.00001 0.00156 0.00002 0.00158 -3.04548 D2 -1.18910 0.00000 0.00140 0.00009 0.00148 -1.18762 D3 -0.93048 0.00000 0.00148 0.00005 0.00154 -0.92895 D4 0.92747 0.00000 0.00132 0.00012 0.00144 0.92891 D5 1.18596 0.00000 0.00147 0.00008 0.00156 1.18752 D6 3.04391 0.00000 0.00131 0.00015 0.00146 3.04537 D7 3.04418 0.00000 0.00104 0.00019 0.00123 3.04540 D8 1.18626 0.00000 0.00104 0.00015 0.00119 1.18745 D9 -1.18893 0.00001 0.00119 0.00014 0.00133 -1.18760 D10 -3.04684 0.00000 0.00119 0.00011 0.00129 -3.04555 D11 0.92760 0.00000 0.00118 0.00012 0.00130 0.92890 D12 -0.93032 0.00000 0.00118 0.00008 0.00126 -0.92906 D13 -3.04497 0.00000 -0.00001 -0.00015 -0.00016 -3.04513 D14 -1.18713 0.00000 -0.00005 -0.00011 -0.00016 -1.18728 D15 -0.92844 0.00000 -0.00018 -0.00007 -0.00024 -0.92869 D16 0.92940 0.00000 -0.00021 -0.00003 -0.00024 0.92916 D17 1.18815 0.00000 -0.00016 -0.00010 -0.00026 1.18789 D18 3.04600 0.00000 -0.00020 -0.00006 -0.00026 3.04574 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.002710 0.000060 NO RMS Displacement 0.000923 0.000040 NO Predicted change in Energy=-7.401919D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490961 2.306763 0.238687 2 1 0 0.983195 3.240846 0.515715 3 1 0 0.486069 2.171424 -0.844259 4 1 0 -0.524011 2.298027 0.640321 5 6 0 0.596686 -0.535712 0.376723 6 1 0 1.155772 -1.399618 0.740943 7 1 0 -0.417576 -0.563512 0.779288 8 1 0 0.585622 -0.506489 -0.714210 9 6 0 3.005256 0.970526 0.177657 10 1 0 3.580318 0.116582 0.540492 11 1 0 2.854994 0.912743 -0.901802 12 1 0 3.514656 1.895431 0.454457 13 16 0 1.404424 0.953448 1.048849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091381 1.800091 0.000000 4 H 1.091584 1.782163 1.800075 0.000000 5 C 2.847788 3.798829 2.971804 3.058680 0.000000 6 H 3.798881 4.649131 3.964052 4.062558 1.091590 7 H 3.058785 4.062606 3.306411 2.866888 1.091585 8 H 2.971760 3.964000 2.682916 3.306259 1.091380 9 C 2.847970 3.058981 2.971998 3.798953 2.847735 10 H 3.798961 4.062842 3.964125 4.649106 3.058491 11 H 2.971979 3.306517 2.683169 3.964194 2.971970 12 H 3.059164 2.867436 3.306838 4.062938 3.798822 13 S 1.822701 2.386180 2.431194 2.386137 1.822579 6 7 8 9 10 6 H 0.000000 7 H 1.782124 0.000000 8 H 1.800062 1.800054 0.000000 9 C 3.058671 3.798817 2.971806 0.000000 10 H 2.866613 4.062352 3.306161 1.091589 0.000000 11 H 3.306506 3.964229 2.683181 1.091398 1.800050 12 H 4.062481 4.649125 3.964119 1.091584 1.782138 13 S 2.386117 2.386109 2.431097 1.822617 2.386060 11 12 13 11 H 0.000000 12 H 1.800075 0.000000 13 S 2.431225 2.386150 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076051 5.9067363 3.6662794 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9402349969 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273603 A.U. after 6 cycles Convg = 0.2674D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014993 -0.000021277 0.000010129 2 1 -0.000001526 0.000001334 -0.000000720 3 1 -0.000001350 0.000000949 0.000000270 4 1 -0.000000411 0.000002577 -0.000000418 5 6 -0.000006218 -0.000015165 -0.000006291 6 1 -0.000001188 0.000001739 0.000000768 7 1 0.000000634 0.000002122 0.000000685 8 1 -0.000000030 0.000001402 0.000001773 9 6 0.000010512 -0.000001844 -0.000007261 10 1 -0.000000199 0.000002785 0.000000672 11 1 -0.000000875 0.000001714 0.000001632 12 1 -0.000001591 0.000001087 0.000001038 13 16 -0.000012750 0.000022577 -0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022577 RMS 0.000007128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022172 RMS 0.000004223 Search for a local minimum. Step number 25 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -5.88D-08 DEPred=-7.40D-09 R= 7.95D+00 Trust test= 7.95D+00 RLast= 4.89D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00209 0.00283 0.00295 0.04963 0.06870 Eigenvalues --- 0.07414 0.08225 0.08433 0.08646 0.08803 Eigenvalues --- 0.10682 0.11028 0.14392 0.15514 0.15787 Eigenvalues --- 0.15956 0.16000 0.16029 0.16355 0.16758 Eigenvalues --- 0.17581 0.27513 0.28725 0.36383 0.37126 Eigenvalues --- 0.37225 0.37232 0.37239 0.37242 0.37265 Eigenvalues --- 0.37307 0.39199 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.89112320D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41529 -0.82052 0.46976 -0.02494 -0.03960 Iteration 1 RMS(Cart)= 0.00013339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00000 2.06280 R2 2.06241 0.00000 0.00001 -0.00001 0.00000 2.06242 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R4 3.44441 -0.00002 -0.00010 -0.00002 -0.00012 3.44428 R5 2.06281 0.00000 0.00000 0.00000 -0.00001 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06241 0.00000 0.00000 -0.00001 0.00000 2.06241 R8 3.44417 0.00001 0.00007 0.00000 0.00007 3.44425 R9 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06280 R10 2.06244 0.00000 0.00000 -0.00001 0.00000 2.06244 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44425 0.00001 0.00005 0.00000 0.00005 3.44430 A1 1.93902 0.00000 -0.00005 0.00002 -0.00003 1.93899 A2 1.91002 0.00000 -0.00001 -0.00002 -0.00003 1.90999 A3 1.87188 0.00000 0.00003 0.00000 0.00002 1.87190 A4 1.93899 0.00000 -0.00004 0.00001 -0.00003 1.93896 A5 1.92967 0.00000 0.00004 0.00000 0.00004 1.92972 A6 1.87182 0.00000 0.00003 0.00000 0.00003 1.87186 A7 1.90995 0.00000 0.00004 -0.00001 0.00002 1.90997 A8 1.93897 0.00000 -0.00001 0.00003 0.00002 1.93899 A9 1.87193 0.00000 0.00001 -0.00001 0.00000 1.87193 A10 1.93896 0.00000 0.00000 0.00000 0.00001 1.93897 A11 1.87192 0.00000 -0.00003 0.00000 -0.00004 1.87189 A12 1.92969 0.00000 -0.00001 0.00000 -0.00002 1.92967 A13 1.93892 0.00000 0.00001 0.00002 0.00003 1.93895 A14 1.90997 0.00000 0.00003 -0.00002 0.00001 1.90999 A15 1.87182 0.00000 0.00002 -0.00001 0.00001 1.87183 A16 1.93897 0.00000 -0.00002 0.00001 0.00000 1.93897 A17 1.92980 0.00000 -0.00001 0.00000 -0.00001 1.92979 A18 1.87194 0.00000 -0.00003 -0.00001 -0.00004 1.87190 A19 1.79325 0.00000 0.00000 -0.00001 -0.00001 1.79325 A20 1.79339 0.00000 0.00000 -0.00002 -0.00002 1.79336 A21 1.79327 0.00001 0.00002 0.00003 0.00005 1.79331 D1 -3.04548 0.00000 0.00023 -0.00005 0.00018 -3.04530 D2 -1.18762 0.00000 0.00025 -0.00003 0.00022 -1.18740 D3 -0.92895 0.00000 0.00021 -0.00003 0.00018 -0.92877 D4 0.92891 0.00000 0.00023 -0.00001 0.00022 0.92913 D5 1.18752 0.00000 0.00021 -0.00002 0.00019 1.18770 D6 3.04537 0.00000 0.00023 0.00000 0.00023 3.04560 D7 3.04540 0.00000 0.00008 0.00008 0.00016 3.04556 D8 1.18745 0.00000 0.00008 0.00010 0.00017 1.18762 D9 -1.18760 0.00000 0.00011 0.00006 0.00017 -1.18743 D10 -3.04555 0.00000 0.00011 0.00007 0.00018 -3.04537 D11 0.92890 0.00000 0.00009 0.00006 0.00015 0.92904 D12 -0.92906 0.00000 0.00009 0.00007 0.00016 -0.92890 D13 -3.04513 0.00000 -0.00005 -0.00001 -0.00006 -3.04520 D14 -1.18728 0.00000 -0.00005 -0.00001 -0.00006 -1.18734 D15 -0.92869 0.00000 -0.00004 0.00001 -0.00003 -0.92872 D16 0.92916 0.00000 -0.00003 0.00000 -0.00003 0.92914 D17 1.18789 0.00000 -0.00009 0.00002 -0.00006 1.18783 D18 3.04574 0.00000 -0.00008 0.00002 -0.00006 3.04568 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000317 0.000060 NO RMS Displacement 0.000133 0.000040 NO Predicted change in Energy=-2.271732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490994 2.306697 0.238725 2 1 0 0.983332 3.240776 0.515594 3 1 0 0.485917 2.171310 -0.844216 4 1 0 -0.523929 2.298115 0.640489 5 6 0 0.596647 -0.535758 0.376688 6 1 0 1.155626 -1.399678 0.741029 7 1 0 -0.417663 -0.563426 0.779139 8 1 0 0.585718 -0.506572 -0.714246 9 6 0 3.005285 0.970575 0.177653 10 1 0 3.580400 0.116676 0.540501 11 1 0 2.855025 0.912799 -0.901805 12 1 0 3.514595 1.895526 0.454467 13 16 0 1.404421 0.953417 1.048842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800061 0.000000 5 C 2.847761 3.798819 2.971713 3.058776 0.000000 6 H 3.798850 4.649120 3.964021 4.062596 1.091586 7 H 3.058645 4.062535 3.306133 2.866868 1.091585 8 H 2.971802 3.963990 2.682891 3.306492 1.091378 9 C 2.847913 3.058808 2.972069 3.798938 2.847839 10 H 3.798905 4.062681 3.964188 4.649106 3.058641 11 H 2.971936 3.306317 2.683252 3.964228 2.972059 12 H 3.059047 2.867181 3.306891 4.062802 3.798896 13 S 1.822637 2.386143 2.431169 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058877 3.798883 2.971826 0.000000 10 H 2.866892 4.062510 3.306198 1.091585 0.000000 11 H 3.306722 3.964253 2.683198 1.091396 1.800062 12 H 4.062661 4.649140 3.964125 1.091584 1.782144 13 S 2.386148 2.386114 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431239 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074447 5.9068874 3.6662624 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9401389240 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19251685. SCF Done: E(RB3LYP) = -517.683273607 A.U. after 5 cycles Convg = 0.3590D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002126 -0.000002661 0.000000043 2 1 -0.000001031 0.000000085 0.000000463 3 1 0.000000151 -0.000000625 0.000000921 4 1 0.000000076 0.000000967 0.000000109 5 6 0.000000637 -0.000002182 -0.000002351 6 1 -0.000000606 0.000000258 0.000000860 7 1 0.000000519 0.000000422 0.000000844 8 1 -0.000000278 0.000000699 0.000000951 9 6 0.000000762 -0.000000962 -0.000003045 10 1 0.000000458 0.000001200 0.000000336 11 1 -0.000000421 0.000000381 0.000000872 12 1 -0.000000466 0.000000057 0.000001137 13 16 -0.000001925 0.000002362 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003003 RMS 0.000000812 Search for a local minimum. Step number 26 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.76D-09 DEPred=-2.27D-09 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.86D-04 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00281 0.00294 0.04963 0.06859 Eigenvalues --- 0.07440 0.08082 0.08430 0.08610 0.08798 Eigenvalues --- 0.10927 0.11325 0.12174 0.14419 0.15818 Eigenvalues --- 0.15955 0.15993 0.16025 0.16436 0.16661 Eigenvalues --- 0.17641 0.23090 0.27645 0.36342 0.37080 Eigenvalues --- 0.37198 0.37229 0.37232 0.37242 0.37252 Eigenvalues --- 0.37280 0.38950 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.95691029D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.29104 -0.31125 -0.05199 0.12374 -0.05154 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06242 0.00000 0.00000 0.00000 0.00000 2.06241 R3 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R4 3.44428 0.00000 -0.00001 0.00000 -0.00002 3.44427 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06240 R8 3.44425 0.00000 0.00000 0.00000 0.00001 3.44425 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A2 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90998 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87191 A4 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A5 1.92972 0.00000 0.00000 0.00000 0.00000 1.92971 A6 1.87186 0.00000 0.00001 0.00000 0.00001 1.87187 A7 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A8 1.93899 0.00000 0.00001 0.00001 0.00001 1.93900 A9 1.87193 0.00000 0.00000 0.00000 0.00000 1.87193 A10 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A11 1.87189 0.00000 -0.00001 0.00000 -0.00002 1.87187 A12 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A13 1.93895 0.00000 0.00001 0.00000 0.00001 1.93896 A14 1.90999 0.00000 0.00000 0.00000 -0.00001 1.90998 A15 1.87183 0.00000 0.00001 0.00000 0.00001 1.87184 A16 1.93897 0.00000 0.00000 0.00001 0.00001 1.93897 A17 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A18 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87188 A19 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A20 1.79336 0.00000 -0.00001 0.00000 -0.00001 1.79335 A21 1.79331 0.00000 0.00002 -0.00001 0.00002 1.79333 D1 -3.04530 0.00000 -0.00001 -0.00001 -0.00002 -3.04531 D2 -1.18740 0.00000 0.00001 -0.00001 0.00000 -1.18740 D3 -0.92877 0.00000 -0.00001 0.00000 -0.00001 -0.92878 D4 0.92913 0.00000 0.00001 -0.00001 0.00000 0.92914 D5 1.18770 0.00000 0.00000 0.00000 -0.00001 1.18770 D6 3.04560 0.00000 0.00002 -0.00001 0.00001 3.04561 D7 3.04556 0.00000 -0.00001 0.00001 0.00001 3.04557 D8 1.18762 0.00000 0.00000 0.00001 0.00001 1.18764 D9 -1.18743 0.00000 -0.00001 0.00001 0.00000 -1.18743 D10 -3.04537 0.00000 -0.00001 0.00001 0.00000 -3.04537 D11 0.92904 0.00000 -0.00002 0.00001 -0.00001 0.92903 D12 -0.92890 0.00000 -0.00001 0.00001 -0.00001 -0.92890 D13 -3.04520 0.00000 -0.00002 0.00001 -0.00001 -3.04521 D14 -1.18734 0.00000 -0.00002 0.00001 -0.00001 -1.18736 D15 -0.92872 0.00000 -0.00001 0.00001 0.00001 -0.92871 D16 0.92914 0.00000 0.00000 0.00001 0.00001 0.92914 D17 1.18783 0.00000 -0.00002 0.00002 0.00000 1.18783 D18 3.04568 0.00000 -0.00001 0.00002 0.00000 3.04568 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.198589D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4345 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0945 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5646 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2494 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4334 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0958 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2537 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0946 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2514 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5622 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0937 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.4343 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2479 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0946 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.5687 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2518 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7456 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7522 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7493 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -174.4826 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -68.0328 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -53.2144 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 53.2354 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 68.0505 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 174.5003 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4979 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0458 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0346 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4867 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2301 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2219 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -174.4768 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -68.0298 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -53.2115 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 53.2355 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 68.0575 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 174.5045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490994 2.306697 0.238725 2 1 0 0.983332 3.240776 0.515594 3 1 0 0.485917 2.171310 -0.844216 4 1 0 -0.523929 2.298115 0.640489 5 6 0 0.596647 -0.535758 0.376688 6 1 0 1.155626 -1.399678 0.741029 7 1 0 -0.417663 -0.563426 0.779139 8 1 0 0.585718 -0.506572 -0.714246 9 6 0 3.005285 0.970575 0.177653 10 1 0 3.580400 0.116676 0.540501 11 1 0 2.855025 0.912799 -0.901805 12 1 0 3.514595 1.895526 0.454467 13 16 0 1.404421 0.953417 1.048842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800061 0.000000 5 C 2.847761 3.798819 2.971713 3.058776 0.000000 6 H 3.798850 4.649120 3.964021 4.062596 1.091586 7 H 3.058645 4.062535 3.306133 2.866868 1.091585 8 H 2.971802 3.963990 2.682891 3.306492 1.091378 9 C 2.847913 3.058808 2.972069 3.798938 2.847839 10 H 3.798905 4.062681 3.964188 4.649106 3.058641 11 H 2.971936 3.306317 2.683252 3.964228 2.972059 12 H 3.059047 2.867181 3.306891 4.062802 3.798896 13 S 1.822637 2.386143 2.431169 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058877 3.798883 2.971826 0.000000 10 H 2.866892 4.062510 3.306198 1.091585 0.000000 11 H 3.306722 3.964253 2.683198 1.091396 1.800062 12 H 4.062661 4.649140 3.964125 1.091584 1.782144 13 S 2.386148 2.386114 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431239 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074447 5.9068874 3.6662624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66852 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05751 -0.02776 -0.02775 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59308 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66937 0.71070 0.71071 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80388 0.80390 1.09279 Alpha virt. eigenvalues -- 1.10794 1.10800 1.21619 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39902 1.74937 1.81890 Alpha virt. eigenvalues -- 1.81890 1.82558 1.82575 1.84393 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14997 2.14999 2.15222 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42227 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99012 3.18695 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23993 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.381890 0.376171 0.381889 -0.030110 0.002099 2 H 0.381890 0.462082 -0.018449 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018449 0.492225 -0.018452 -0.004100 0.000005 4 H 0.381889 -0.014792 -0.018452 0.462085 -0.000572 0.000001 5 C -0.030110 0.002099 -0.004100 -0.000572 5.162910 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462078 7 H -0.000573 0.000001 -0.000283 0.001494 0.381889 -0.014792 8 H -0.004100 0.000005 0.004023 -0.000283 0.376173 -0.018450 9 C -0.030105 -0.000572 -0.004098 0.002099 -0.030109 -0.000573 10 H 0.002099 0.000001 0.000005 -0.000052 -0.000573 0.001494 11 H -0.004099 -0.000283 0.004020 0.000005 -0.004098 -0.000282 12 H -0.000572 0.001493 -0.000282 0.000001 0.002099 0.000001 13 S 0.250601 -0.030589 -0.032209 -0.030592 0.250601 -0.030588 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030105 0.002099 -0.004099 -0.000572 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001493 3 H -0.000283 0.004023 -0.004098 0.000005 0.004020 -0.000282 4 H 0.001494 -0.000283 0.002099 -0.000052 0.000005 0.000001 5 C 0.381889 0.376173 -0.030109 -0.000573 -0.004098 0.002099 6 H -0.014792 -0.018450 -0.000573 0.001494 -0.000282 0.000001 7 H 0.462087 -0.018451 0.002099 0.000001 0.000005 -0.000052 8 H -0.018451 0.492230 -0.004099 -0.000283 0.004021 0.000005 9 C 0.002099 -0.004099 5.162907 0.381888 0.376168 0.381890 10 H 0.000001 -0.000283 0.381888 0.462093 -0.018451 -0.014792 11 H 0.000005 0.004021 0.376168 -0.018451 0.492219 -0.018451 12 H -0.000052 0.000005 0.381890 -0.014792 -0.018451 0.462077 13 S -0.030590 -0.032214 0.250602 -0.030593 -0.032204 -0.030590 13 1 C 0.250601 2 H -0.030589 3 H -0.032209 4 H -0.030592 5 C 0.250601 6 H -0.030588 7 H -0.030590 8 H -0.032214 9 C 0.250602 10 H -0.030593 11 H -0.032204 12 H -0.030590 13 S 14.971359 Mulliken atomic charges: 1 1 C -0.488094 2 H 0.217167 3 H 0.201425 4 H 0.217169 5 C -0.488099 6 H 0.217170 7 H 0.217166 8 H 0.201422 9 C -0.488096 10 H 0.217163 11 H 0.201429 12 H 0.217173 13 S 0.557006 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147667 5 C 0.147658 9 C 0.147669 13 S 0.557006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 870.5566 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5689 Y= 4.4049 Z= 1.5787 Tot= 8.0651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9261 YY= -18.8703 ZZ= -30.2713 XY= 6.0037 XZ= 1.7552 YZ= 1.0493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0965 YY= 2.1523 ZZ= -9.2487 XY= 6.0037 XZ= 1.7552 YZ= 1.0493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.3151 YYY= -60.2146 ZZZ= -54.0726 XYY= -29.0200 XXY= -12.6948 XXZ= -9.6882 XZZ= -42.4943 YZZ= -28.8591 YYZ= -10.6019 XYZ= 1.1596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.6141 YYYY= -309.4291 ZZZZ= -140.1833 XXXY= -72.3321 XXXZ= -44.6315 YYYX= -90.7254 YYYZ= -28.6532 ZZZX= -71.5977 ZZZY= -47.2499 XXYY= -127.5978 XXZZ= -115.5976 YYZZ= -83.6769 XXYZ= -8.8563 YYXZ= -13.0729 ZZXY= -40.4848 N-N= 1.859401389240D+02 E-N=-1.583504452021D+03 KE= 5.151294764664D+02 1\1\GINC-CX1-29-4-4\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\25-J an-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int(g rid=ultrafine)\\SCH33 Optimisation\\1,1\C,0.4909944884,2.3066969159,0. 2387249197\H,0.983331921,3.2407757188,0.515594464\H,0.4859166449,2.171 3095331,-0.8442163277\H,-0.5239292276,2.2981146465,0.6404889275\C,0.59 66468454,-0.5357575056,0.37668769\H,1.1556261406,-1.3996777975,0.74102 85484\H,-0.4176627257,-0.5634257176,0.779139475\H,0.585717717,-0.50657 20362,-0.7142457015\C,3.0052848532,0.9705751318,0.1776531517\H,3.58039 95456,0.1166763572,0.5405005928\H,2.8550252766,0.9127988621,-0.9018048 597\H,3.5145951938,1.8955256107,0.4544670319\S,1.4044214769,0.95341683 1,1.0488419779\\Version=EM64L-G09RevC.01\HF=-517.6832736\RMSD=3.590e-0 9\RMSF=1.191e-06\Dipole=-0.0193486,-0.0191049,-0.3787407\Quadrupole=5. 2760447,1.600173,-6.8762176,4.4636241,1.3049289,0.7800933\PG=C01 [X(C3 H9S1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 31 minutes 2.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 17:03:36 2013.