Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79952/Gau-26272.inp" -scrdir="/home/scan-user-1/run/79952/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26273. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412470.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [S(CH3)3]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.29329 1.16837 -1.20025 H -0.06339 0.66397 -2.0739 H -0.06337 2.17718 -1.20025 H 1.36329 1.16836 -1.20025 C 0.29548 1.16681 1.20025 H -0.0592 2.17632 1.20099 H -0.06157 0.66268 2.0739 H 1.36548 1.16471 1.1995 C 0.29107 -0.9113 -0.00134 H -0.06535 -1.41561 0.87246 H -0.06746 -1.41466 -0.87484 H 1.36106 -0.91301 -0.00263 S -0.19672 0.47541 0. 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) 1.47 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) 1.47 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) 1.47 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) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 179.8889 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 59.8889 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -60.1111 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 59.9737 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 179.9737 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 179.9737 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -60.0263 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -60.0263 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 59.9737 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 179.9823 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 59.9823 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -60.0177 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 179.9823 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 59.9823 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -60.0177 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 0.293287 1.168368 -1.200250 2 1 0 -0.063386 0.663969 -2.073901 3 1 0 -0.063367 2.177178 -1.200250 4 1 0 1.363287 1.168355 -1.200250 5 6 0 0.295480 1.166815 1.200249 6 1 0 -0.059198 2.176321 1.200994 7 1 0 -0.061570 0.662684 2.073900 8 1 0 1.365478 1.164707 1.199502 9 6 0 0.291066 -0.911299 -0.001343 10 1 0 -0.065351 -1.415608 0.872464 11 1 0 -0.067457 -1.414656 -0.874837 12 1 0 1.361064 -0.913006 -0.002633 13 16 0 -0.196721 0.475410 0.000000 --------------------------------------------------------------------- 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 2.400500 3.331921 2.629068 2.627282 0.000000 6 H 2.627963 3.607238 2.401248 2.967395 1.070000 7 H 3.331922 4.147802 3.607459 3.606381 1.070000 8 H 2.628386 3.606599 2.970775 2.399756 1.070000 9 C 2.400500 2.627281 3.331920 2.629068 2.400500 10 H 3.331921 3.606343 4.147802 3.607495 2.628031 11 H 2.628316 2.399678 3.606547 2.970669 3.331921 12 H 2.628032 2.967500 3.607288 2.401323 2.628317 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 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 3.331921 2.628385 2.627963 0.000000 10 H 3.606927 2.400574 2.968543 1.070000 0.000000 11 H 4.147802 3.606997 3.606841 1.070000 1.747303 12 H 3.606911 2.969626 2.400425 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 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): 8.4603658 8.4603606 4.9948694 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1826468051 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.59D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.448589432 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09721 -0.08663 -0.08657 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01619 0.01634 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14060 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26477 0.26478 0.41064 0.42343 Alpha virt. eigenvalues -- 0.42346 0.49402 0.49410 0.49418 0.53956 Alpha virt. eigenvalues -- 0.53960 0.59975 0.64451 0.64797 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02546 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23862 1.23873 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45636 1.45643 1.57586 1.80836 1.80840 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87981 1.87985 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25055 2.25064 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31573 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83201 Alpha virt. eigenvalues -- 4.31901 4.31903 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225530 0.401106 0.401133 0.349242 -0.053881 0.000736 2 H 0.401106 0.450725 -0.003228 -0.022751 0.007531 0.000324 3 H 0.401133 -0.003228 0.450685 -0.022808 0.000716 0.004598 4 H 0.349242 -0.022751 -0.022808 0.547527 -0.018868 -0.002361 5 C -0.053881 0.007531 0.000716 -0.018868 5.225547 0.401111 6 H 0.000736 0.000324 0.004598 -0.002361 0.401111 0.450715 7 H 0.007530 -0.000161 0.000323 -0.000372 0.401112 -0.003229 8 H -0.018873 -0.000371 -0.002347 0.016317 0.349256 -0.022771 9 C -0.053864 0.000725 0.007531 -0.018845 -0.053856 0.007532 10 H 0.007531 0.000325 -0.000161 -0.000373 0.000730 0.000324 11 H 0.000702 0.004604 0.000324 -0.002343 0.007529 -0.000161 12 H -0.018842 -0.002356 -0.000373 0.016275 -0.018862 -0.000372 13 S 0.234670 -0.059160 -0.059172 -0.021484 0.234649 -0.059170 7 8 9 10 11 12 1 C 0.007530 -0.018873 -0.053864 0.007531 0.000702 -0.018842 2 H -0.000161 -0.000371 0.000725 0.000325 0.004604 -0.002356 3 H 0.000323 -0.002347 0.007531 -0.000161 0.000324 -0.000373 4 H -0.000372 0.016317 -0.018845 -0.000373 -0.002343 0.016275 5 C 0.401112 0.349256 -0.053856 0.000730 0.007529 -0.018862 6 H -0.003229 -0.022771 0.007532 0.000324 -0.000161 -0.000372 7 H 0.450691 -0.022785 0.000710 0.004600 0.000324 -0.002349 8 H -0.022785 0.547495 -0.018852 -0.002354 -0.000372 0.016299 9 C 0.000710 -0.018852 5.225600 0.401118 0.401116 0.349250 10 H 0.004600 -0.002354 0.401118 0.450696 -0.003222 -0.022778 11 H 0.000324 -0.000372 0.401116 -0.003222 0.450673 -0.022785 12 H -0.002349 0.016299 0.349250 -0.022778 -0.022785 0.547569 13 S -0.059143 -0.021491 0.234637 -0.059173 -0.059144 -0.021497 13 1 C 0.234670 2 H -0.059160 3 H -0.059172 4 H -0.021484 5 C 0.234649 6 H -0.059170 7 H -0.059143 8 H -0.021491 9 C 0.234637 10 H -0.059173 11 H -0.059144 12 H -0.021497 13 S 15.146189 Mulliken charges: 1 1 C -0.482720 2 H 0.222688 3 H 0.222779 4 H 0.180842 5 C -0.482713 6 H 0.222725 7 H 0.222749 8 H 0.180850 9 C -0.482803 10 H 0.222738 11 H 0.222755 12 H 0.180822 13 S 0.569289 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143588 5 C 0.143611 9 C 0.143512 13 S 0.569289 Electronic spatial extent (au): = 356.2284 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3898 Y= 2.2797 Z= -0.0022 Tot= 2.6699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7752 YY= -22.3380 ZZ= -23.4189 XY= 0.6717 XZ= 0.0061 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2645 YY= 3.1727 ZZ= 2.0918 XY= 0.6717 XZ= 0.0061 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2521 YYY= -33.1462 ZZZ= 0.0276 XYY= -5.2047 XXY= -14.6228 XXZ= 0.0049 XZZ= -5.5239 YZZ= -10.8154 YYZ= 0.0068 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5044 YYYY= -181.5829 ZZZZ= -149.5729 XXXY= -4.0069 XXXZ= -0.0479 YYYX= -9.2009 YYYZ= 0.0113 ZZZX= -0.0326 ZZZY= 0.0143 XXYY= -46.7868 XXZZ= -39.8371 YYZZ= -54.8504 XXYZ= 0.0024 YYXZ= -0.0020 ZZXY= -1.2180 N-N= 2.181826468051D+02 E-N=-1.648896509688D+03 KE= 5.177449161788D+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 0.094590862 0.123135183 -0.213291122 2 1 -0.003124446 -0.000702675 -0.018645565 3 1 -0.003110188 0.016519678 -0.008701685 4 1 0.025743472 0.007305565 -0.012718696 5 6 0.094961217 0.122837689 0.213289633 6 1 -0.003083618 0.016513597 0.008715216 7 1 -0.003101577 -0.000714030 0.018654112 8 1 0.025768713 0.007269195 0.012684614 9 6 0.094208171 -0.246341037 -0.000241111 10 1 -0.003140173 -0.015844586 0.009912876 11 1 -0.003164738 -0.015834012 -0.009919371 12 1 0.025677175 -0.014630063 -0.000032772 13 16 -0.342224870 0.000485497 0.000293870 ------------------------------------------------------------------- Cartesian Forces: Max 0.342224870 RMS 0.092078436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313846269 RMS 0.076899454 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 --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69627325D-01 EMin= 4.73556869D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08803014 RMS(Int)= 0.00021625 Iteration 2 RMS(Cart)= 0.00014409 RMS(Int)= 0.00008615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R2 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R3 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R4 2.77790 0.31385 0.00000 0.16534 0.16534 2.94324 R5 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R6 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R7 2.02201 0.02575 0.00000 0.02419 0.02419 2.04620 R8 2.77790 0.31383 0.00000 0.16534 0.16534 2.94323 R9 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R10 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R11 2.02201 0.02570 0.00000 0.02415 0.02415 2.04616 R12 2.77790 0.31376 0.00000 0.16529 0.16529 2.94319 A1 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A2 1.91063 -0.01103 0.00000 -0.01515 -0.01532 1.89531 A3 1.91063 0.00702 0.00000 0.00968 0.00957 1.92021 A4 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A5 1.91063 0.00702 0.00000 0.00969 0.00959 1.92022 A6 1.91063 0.01863 0.00000 0.02650 0.02632 1.93696 A7 1.91063 -0.01061 0.00000 -0.01559 -0.01562 1.89501 A8 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A9 1.91063 0.00702 0.00000 0.00968 0.00957 1.92021 A10 1.91063 -0.01103 0.00000 -0.01514 -0.01531 1.89532 A11 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A12 1.91063 0.01862 0.00000 0.02649 0.02631 1.93694 A13 1.91063 -0.01068 0.00000 -0.01568 -0.01571 1.89492 A14 1.91063 -0.01100 0.00000 -0.01510 -0.01527 1.89536 A15 1.91063 0.00709 0.00000 0.00978 0.00967 1.92030 A16 1.91063 -0.01100 0.00000 -0.01509 -0.01527 1.89537 A17 1.91063 0.00709 0.00000 0.00978 0.00968 1.92031 A18 1.91063 0.01850 0.00000 0.02632 0.02615 1.93678 A19 1.91063 -0.00134 0.00000 -0.00241 -0.00242 1.90822 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A21 1.91063 -0.00139 0.00000 -0.00247 -0.00248 1.90815 D1 3.13965 0.00054 0.00000 0.00064 0.00070 3.14035 D2 1.04526 0.00390 0.00000 0.00665 0.00671 1.05196 D3 -1.04914 -0.00387 0.00000 -0.00659 -0.00665 -1.05578 D4 3.13965 -0.00051 0.00000 -0.00058 -0.00064 3.13901 D5 1.04526 -0.00166 0.00000 -0.00296 -0.00295 1.04230 D6 -1.04914 0.00171 0.00000 0.00305 0.00305 -1.04609 D7 1.04674 0.00388 0.00000 0.00661 0.00667 1.05341 D8 3.14113 0.00052 0.00000 0.00062 0.00067 -3.14138 D9 3.14113 -0.00052 0.00000 -0.00062 -0.00068 3.14046 D10 -1.04766 -0.00388 0.00000 -0.00661 -0.00667 -1.05433 D11 -1.04766 0.00167 0.00000 0.00299 0.00299 -1.04466 D12 1.04674 -0.00168 0.00000 -0.00300 -0.00300 1.04374 D13 3.14128 0.00053 0.00000 0.00063 0.00069 -3.14121 D14 1.04689 0.00387 0.00000 0.00660 0.00665 1.05354 D15 -1.04751 -0.00387 0.00000 -0.00660 -0.00665 -1.05416 D16 3.14128 -0.00053 0.00000 -0.00063 -0.00069 3.14059 D17 1.04689 -0.00166 0.00000 -0.00298 -0.00297 1.04391 D18 -1.04751 0.00167 0.00000 0.00299 0.00299 -1.04452 Item Value Threshold Converged? Maximum Force 0.313846 0.000450 NO RMS Force 0.076899 0.000300 NO Maximum Displacement 0.201933 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.257638D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292759 1.209017 -1.270574 2 1 0 -0.063588 0.710235 -2.157627 3 1 0 -0.063481 2.226663 -1.282144 4 1 0 1.375252 1.221864 -1.292990 5 6 0 0.295075 1.207352 1.270626 6 1 0 -0.059187 2.225678 1.282953 7 1 0 -0.061604 0.708818 2.157688 8 1 0 1.377608 1.218095 1.292262 9 6 0 0.290381 -0.992474 -0.001392 10 1 0 -0.065653 -1.511284 0.874233 11 1 0 -0.067746 -1.510342 -0.876720 12 1 0 1.372813 -1.019864 -0.002696 13 16 0 -0.230018 0.475482 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078253 0.000000 3 H 1.078260 1.751007 0.000000 4 H 1.082802 1.754885 1.754906 0.000000 5 C 2.541202 3.482626 2.772038 2.781927 0.000000 6 H 2.770915 3.759545 2.565101 3.114602 1.078258 7 H 3.482636 4.315316 3.759828 3.772923 1.078256 8 H 2.783004 3.773155 3.117935 2.585256 1.082803 9 C 2.541140 2.770174 3.482584 2.783606 2.541119 10 H 3.482628 3.758634 4.315347 3.774011 2.770963 11 H 2.771281 2.563533 3.758936 3.117767 3.482613 12 H 2.782435 3.114517 3.773575 2.586544 2.782689 13 S 1.557496 2.176757 2.176770 2.192228 1.557492 6 7 8 9 10 6 H 0.000000 7 H 1.751009 0.000000 8 H 1.754905 1.754895 0.000000 9 C 3.482563 2.771266 2.782484 0.000000 10 H 3.759253 2.564396 3.115648 1.078259 0.000000 11 H 4.315334 3.759300 3.773314 1.078258 1.750954 12 H 3.773203 3.116593 2.585614 1.082779 1.754902 13 S 2.176758 2.176768 2.192216 1.557470 2.176808 11 12 13 11 H 0.000000 12 H 1.754906 0.000000 13 S 2.176812 2.192062 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): 7.6288789 7.6284363 4.4837554 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.9439882090 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.022310 0.000051 0.000016 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573742095 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=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 0.065783566 0.069569405 -0.120512530 2 1 -0.003756199 -0.001681557 -0.010298350 3 1 -0.003744335 0.009776025 -0.003694799 4 1 0.012839329 0.004252193 -0.007343232 5 6 0.065991762 0.069384473 0.120503949 6 1 -0.003729530 0.009779691 0.003706676 7 1 -0.003744891 -0.001683827 0.010300294 8 1 0.012855074 0.004238088 0.007323235 9 6 0.065565628 -0.139223428 -0.000148913 10 1 -0.003752433 -0.008115690 0.006607767 11 1 -0.003768663 -0.008108230 -0.006606526 12 1 0.012870501 -0.008500451 -0.000016286 13 16 -0.213409809 0.000313307 0.000178715 ------------------------------------------------------------------- Cartesian Forces: Max 0.213409809 RMS 0.055019383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178206213 RMS 0.043667624 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= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625993 RMS(Int)= 0.03176545 Iteration 2 RMS(Cart)= 0.05994173 RMS(Int)= 0.00048129 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00048116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03760 0.01049 0.03119 0.00000 0.03119 2.06879 R2 2.03762 0.01050 0.03122 0.00000 0.03122 2.06884 R3 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R4 2.94324 0.17818 0.33069 0.00000 0.33069 3.27393 R5 2.03761 0.01050 0.03121 0.00000 0.03121 2.06883 R6 2.03761 0.01049 0.03120 0.00000 0.03120 2.06881 R7 2.04620 0.01304 0.04839 0.00000 0.04839 2.09459 R8 2.94323 0.17818 0.33067 0.00000 0.33067 3.27391 R9 2.03761 0.01051 0.03122 0.00000 0.03122 2.06883 R10 2.03761 0.01051 0.03121 0.00000 0.03121 2.06882 R11 2.04616 0.01307 0.04830 0.00000 0.04830 2.09445 R12 2.94319 0.17821 0.33059 0.00000 0.33059 3.27378 A1 1.89501 -0.00454 -0.03124 0.00000 -0.03136 1.86365 A2 1.89531 -0.00491 -0.03064 0.00000 -0.03158 1.86373 A3 1.92021 0.00111 0.01915 0.00000 0.01855 1.93876 A4 1.89533 -0.00492 -0.03060 0.00000 -0.03154 1.86379 A5 1.92022 0.00113 0.01917 0.00000 0.01857 1.93879 A6 1.93696 0.01165 0.05265 0.00000 0.05162 1.98858 A7 1.89501 -0.00454 -0.03124 0.00000 -0.03136 1.86365 A8 1.89533 -0.00493 -0.03060 0.00000 -0.03154 1.86379 A9 1.92021 0.00112 0.01915 0.00000 0.01855 1.93876 A10 1.89532 -0.00490 -0.03062 0.00000 -0.03156 1.86376 A11 1.92022 0.00111 0.01918 0.00000 0.01858 1.93881 A12 1.93694 0.01165 0.05262 0.00000 0.05159 1.98853 A13 1.89492 -0.00458 -0.03142 0.00000 -0.03154 1.86338 A14 1.89536 -0.00492 -0.03055 0.00000 -0.03149 1.86387 A15 1.92030 0.00113 0.01934 0.00000 0.01874 1.93905 A16 1.89537 -0.00492 -0.03053 0.00000 -0.03147 1.86389 A17 1.92031 0.00114 0.01935 0.00000 0.01875 1.93906 A18 1.93678 0.01166 0.05229 0.00000 0.05127 1.98805 A19 1.90822 -0.00230 -0.00483 0.00000 -0.00490 1.90332 A20 1.90817 -0.00222 -0.00493 0.00000 -0.00499 1.90318 A21 1.90815 -0.00223 -0.00497 0.00000 -0.00503 1.90312 D1 3.14035 -0.00061 0.00140 0.00000 0.00172 -3.14111 D2 1.05196 0.00483 0.01341 0.00000 0.01372 1.06568 D3 -1.05578 -0.00482 -0.01329 0.00000 -0.01360 -1.06938 D4 3.13901 0.00063 -0.00128 0.00000 -0.00161 3.13740 D5 1.04230 -0.00272 -0.00591 0.00000 -0.00590 1.03640 D6 -1.04609 0.00272 0.00610 0.00000 0.00609 -1.03999 D7 1.05341 0.00483 0.01333 0.00000 0.01364 1.06704 D8 -3.14138 -0.00061 0.00135 0.00000 0.00167 -3.13971 D9 3.14046 0.00062 -0.00136 0.00000 -0.00168 3.13878 D10 -1.05433 -0.00482 -0.01334 0.00000 -0.01364 -1.06797 D11 -1.04466 0.00273 0.00598 0.00000 0.00598 -1.03869 D12 1.04374 -0.00271 -0.00600 0.00000 -0.00599 1.03775 D13 -3.14121 -0.00063 0.00138 0.00000 0.00170 -3.13951 D14 1.05354 0.00486 0.01331 0.00000 0.01361 1.06715 D15 -1.05416 -0.00486 -0.01331 0.00000 -0.01361 -1.06777 D16 3.14059 0.00063 -0.00138 0.00000 -0.00170 3.13889 D17 1.04391 -0.00274 -0.00595 0.00000 -0.00594 1.03797 D18 -1.04452 0.00274 0.00598 0.00000 0.00597 -1.03855 Item Value Threshold Converged? Maximum Force 0.178206 0.000450 NO RMS Force 0.043668 0.000300 NO Maximum Displacement 0.404090 0.001800 NO RMS Displacement 0.175622 0.001200 NO Predicted change in Energy=-4.356707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292261 1.290075 -1.410819 2 1 0 -0.063522 0.802815 -2.324324 3 1 0 -0.063237 2.324945 -1.445602 4 1 0 1.397909 1.328942 -1.478599 5 6 0 0.294821 1.288182 1.410974 6 1 0 -0.058695 2.323699 1.446539 7 1 0 -0.061201 0.801130 2.324507 8 1 0 1.400595 1.324930 1.477911 9 6 0 0.289562 -1.154346 -0.001489 10 1 0 -0.065788 -1.701996 0.877342 11 1 0 -0.067853 -1.701073 -0.880053 12 1 0 1.395054 -1.233699 -0.002816 13 16 0 -0.297297 0.475635 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094758 0.000000 3 H 1.094781 1.757564 0.000000 4 H 1.108405 1.768570 1.768632 0.000000 5 C 2.821794 3.783707 3.059920 3.093234 0.000000 6 H 3.058765 4.066020 2.892145 3.415797 1.094775 7 H 3.783736 4.648831 4.066416 4.107457 1.094767 8 H 3.094250 4.107704 3.419030 2.956514 1.108408 9 C 2.821598 3.057893 3.783569 3.094673 2.821529 10 H 3.783698 4.065064 4.648907 4.108461 3.058753 11 H 3.059144 2.890569 4.065549 3.418728 3.783647 12 H 3.093229 3.415294 4.107578 2.957207 3.093413 13 S 1.732487 2.358924 2.358964 2.405894 1.732477 6 7 8 9 10 6 H 0.000000 7 H 1.757569 0.000000 8 H 1.768630 1.768598 0.000000 9 C 3.783499 3.058951 3.093514 0.000000 10 H 4.065742 2.891357 3.416613 1.094778 0.000000 11 H 4.648860 4.065743 4.107679 1.094774 1.757397 12 H 4.107201 3.417257 2.956208 1.108337 1.768626 13 S 2.358926 2.358956 2.405856 1.732410 2.359083 11 12 13 11 H 0.000000 12 H 1.768638 0.000000 13 S 2.359095 2.405387 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): 6.2894478 6.2883489 3.6709603 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3418926986 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.59D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.044707 0.000108 0.000030 Rot= 1.000000 -0.000001 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667844499 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=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 0.037051567 0.019396733 -0.033606022 2 1 -0.004346393 -0.003750836 0.004879416 3 1 -0.004333326 -0.002358164 0.005679000 4 1 -0.007292227 -0.002143191 0.003780154 5 6 0.037108705 0.019324961 0.033584898 6 1 -0.004342274 -0.002341617 -0.005669198 7 1 -0.004354132 -0.003742032 -0.004887081 8 1 -0.007301541 -0.002116567 -0.003779599 9 6 0.036990325 -0.038847130 -0.000060617 10 1 -0.004317246 0.006109011 0.000829495 11 1 -0.004319113 0.006110288 -0.000813973 12 1 -0.007231472 0.004267771 0.000010780 13 16 -0.063312872 0.000090774 0.000052745 ------------------------------------------------------------------- Cartesian Forces: Max 0.063312872 RMS 0.018395524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028183271 RMS 0.008453436 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09235 0.09497 0.09498 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17537 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37947 Eigenvalues --- 0.45183 0.87536 0.87536 RFO step: Lambda=-1.27596434D-02 EMin= 4.73556869D-02 Quartic linear search produced a step of 0.27150. Iteration 1 RMS(Cart)= 0.02826808 RMS(Int)= 0.00291638 Iteration 2 RMS(Cart)= 0.00396318 RMS(Int)= 0.00126044 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00126043 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06879 -0.00099 0.00847 -0.00471 0.00376 2.07255 R2 2.06884 -0.00100 0.00848 -0.00476 0.00372 2.07256 R3 2.09458 -0.00758 0.01314 -0.02497 -0.01184 2.08274 R4 3.27393 0.02811 0.08978 0.02341 0.11319 3.38711 R5 2.06883 -0.00100 0.00847 -0.00474 0.00373 2.07256 R6 2.06881 -0.00100 0.00847 -0.00473 0.00374 2.07255 R7 2.09459 -0.00758 0.01314 -0.02498 -0.01184 2.08274 R8 3.27391 0.02811 0.08978 0.02341 0.11319 3.38710 R9 2.06883 -0.00099 0.00848 -0.00471 0.00377 2.07260 R10 2.06882 -0.00099 0.00847 -0.00471 0.00377 2.07259 R11 2.09445 -0.00753 0.01311 -0.02484 -0.01173 2.08273 R12 3.27378 0.02818 0.08975 0.02349 0.11325 3.38703 A1 1.86365 0.00638 -0.00851 0.03585 0.02521 1.88886 A2 1.86373 0.00637 -0.00857 0.04667 0.03802 1.90174 A3 1.93876 -0.00826 0.00504 -0.05758 -0.05355 1.88521 A4 1.86379 0.00634 -0.00856 0.04643 0.03778 1.90158 A5 1.93879 -0.00825 0.00504 -0.05753 -0.05349 1.88531 A6 1.98858 -0.00108 0.01402 -0.00411 0.00982 1.99840 A7 1.86365 0.00638 -0.00851 0.03584 0.02520 1.88886 A8 1.86379 0.00633 -0.00856 0.04637 0.03773 1.90152 A9 1.93876 -0.00824 0.00504 -0.05746 -0.05343 1.88533 A10 1.86376 0.00637 -0.00857 0.04670 0.03805 1.90181 A11 1.93881 -0.00827 0.00505 -0.05764 -0.05359 1.88522 A12 1.98853 -0.00108 0.01401 -0.00409 0.00983 1.99836 A13 1.86338 0.00640 -0.00856 0.03593 0.02522 1.88860 A14 1.86387 0.00631 -0.00855 0.04629 0.03767 1.90155 A15 1.93905 -0.00829 0.00509 -0.05781 -0.05373 1.88532 A16 1.86389 0.00631 -0.00854 0.04629 0.03768 1.90157 A17 1.93906 -0.00830 0.00509 -0.05782 -0.05373 1.88533 A18 1.98805 -0.00094 0.01392 -0.00319 0.01066 1.99871 A19 1.90332 -0.00328 -0.00133 -0.04632 -0.05149 1.85183 A20 1.90318 -0.00317 -0.00136 -0.04570 -0.05092 1.85225 A21 1.90312 -0.00316 -0.00137 -0.04564 -0.05088 1.85224 D1 -3.14111 -0.00243 0.00047 -0.03962 -0.03937 3.10271 D2 1.06568 0.00517 0.00372 0.06948 0.07169 1.13737 D3 -1.06938 -0.00518 -0.00369 -0.06957 -0.07174 -1.14112 D4 3.13740 0.00242 -0.00044 0.03953 0.03932 -3.10646 D5 1.03640 -0.00382 -0.00160 -0.05473 -0.05568 0.98072 D6 -1.03999 0.00379 0.00165 0.05437 0.05537 -0.98462 D7 1.06704 0.00519 0.00370 0.06971 0.07189 1.13894 D8 -3.13971 -0.00242 0.00045 -0.03942 -0.03919 3.10429 D9 3.13878 0.00244 -0.00046 0.03976 0.03953 -3.10488 D10 -1.06797 -0.00517 -0.00370 -0.06937 -0.07156 -1.13953 D11 -1.03869 0.00383 0.00162 0.05489 0.05586 -0.98283 D12 1.03775 -0.00378 -0.00163 -0.05425 -0.05522 0.98252 D13 -3.13951 -0.00245 0.00046 -0.03963 -0.03941 3.10426 D14 1.06715 0.00523 0.00369 0.06988 0.07206 1.13921 D15 -1.06777 -0.00523 -0.00369 -0.06987 -0.07204 -1.13981 D16 3.13889 0.00245 -0.00046 0.03964 0.03943 -3.10486 D17 1.03797 -0.00384 -0.00161 -0.05475 -0.05573 0.98225 D18 -1.03855 0.00384 0.00162 0.05476 0.05574 -0.98281 Item Value Threshold Converged? Maximum Force 0.028183 0.000450 NO RMS Force 0.008453 0.000300 NO Maximum Displacement 0.158187 0.001800 NO RMS Displacement 0.028636 0.001200 NO Predicted change in Energy=-7.210145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309176 1.302754 -1.432330 2 1 0 -0.064225 0.794955 -2.329863 3 1 0 -0.064227 2.333942 -1.441292 4 1 0 1.410741 1.320657 -1.463127 5 6 0 0.311748 1.300847 1.432499 6 1 0 -0.059829 2.332690 1.442279 7 1 0 -0.061816 0.793260 2.330080 8 1 0 1.413368 1.316860 1.462359 9 6 0 0.306461 -1.179697 -0.001538 10 1 0 -0.066825 -1.703042 0.887097 11 1 0 -0.068899 -1.702094 -0.889854 12 1 0 1.407945 -1.217450 -0.002827 13 16 0 -0.381006 0.475557 0.000160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096746 0.000000 3 H 1.096749 1.777087 0.000000 4 H 1.102141 1.789726 1.789624 0.000000 5 C 2.864831 3.814793 3.076900 3.097228 0.000000 6 H 3.075761 4.073536 2.883574 3.410010 1.096752 7 H 3.814833 4.659944 4.073936 4.103046 1.096744 8 H 3.098171 4.103244 3.413053 2.925489 1.102140 9 C 2.865263 3.075346 3.815227 3.099588 2.865238 10 H 3.815223 4.072938 4.660326 4.104816 3.076382 11 H 3.076740 2.882517 4.073536 3.413943 3.815216 12 H 3.098742 3.410594 4.104736 2.928220 3.098973 13 S 1.792382 2.373051 2.373126 2.462876 1.792374 6 7 8 9 10 6 H 0.000000 7 H 1.777088 0.000000 8 H 1.789588 1.789767 0.000000 9 C 3.815184 3.076464 3.098554 0.000000 10 H 4.073746 2.883357 3.411994 1.096771 0.000000 11 H 4.660301 4.073674 4.104157 1.096768 1.776953 12 H 4.104411 3.412567 2.927376 1.102132 1.789612 13 S 2.373141 2.373045 2.462842 1.792339 2.373112 11 12 13 11 H 0.000000 12 H 1.789627 0.000000 13 S 2.373121 2.463053 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): 5.9950280 5.9930009 3.5947439 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6277722884 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.60D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.044004 -0.000059 0.000047 Rot= 1.000000 -0.000001 0.000001 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680115674 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.012850421 0.007921524 -0.013778148 2 1 -0.001012817 -0.000006432 0.003698706 3 1 -0.001028220 -0.003198156 0.001852808 4 1 -0.005808128 -0.002658873 0.004592094 5 6 0.012873635 0.007905640 0.013767773 6 1 -0.001040848 -0.003196818 -0.001851185 7 1 -0.001010374 -0.000005804 -0.003698238 8 1 -0.005814590 -0.002645869 -0.004588980 9 6 0.012878106 -0.015971054 -0.000017620 10 1 -0.001013057 0.003215515 -0.001835508 11 1 -0.001008485 0.003214702 0.001839944 12 1 -0.005784885 0.005375144 0.000009498 13 16 -0.015080758 0.000050479 0.000008856 ------------------------------------------------------------------- Cartesian Forces: Max 0.015971054 RMS 0.006714500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006265703 RMS 0.003404862 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.21D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0966D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05979 0.09318 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16495 0.16500 Eigenvalues --- 0.17584 0.31899 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38667 0.87536 0.87536 RFO step: Lambda=-2.67079651D-03 EMin= 4.73556520D-02 Quartic linear search produced a step of 0.49076. Iteration 1 RMS(Cart)= 0.04929269 RMS(Int)= 0.00277212 Iteration 2 RMS(Cart)= 0.00309618 RMS(Int)= 0.00136412 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00136412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07255 -0.00268 0.00184 -0.00851 -0.00667 2.06588 R2 2.07256 -0.00267 0.00183 -0.00847 -0.00664 2.06591 R3 2.08274 -0.00597 -0.00581 -0.01355 -0.01935 2.06339 R4 3.38711 0.00579 0.05555 0.00034 0.05589 3.44300 R5 2.07256 -0.00267 0.00183 -0.00847 -0.00664 2.06592 R6 2.07255 -0.00268 0.00183 -0.00851 -0.00667 2.06587 R7 2.08274 -0.00597 -0.00581 -0.01354 -0.01935 2.06340 R8 3.38710 0.00579 0.05555 0.00034 0.05589 3.44299 R9 2.07260 -0.00267 0.00185 -0.00849 -0.00664 2.06596 R10 2.07259 -0.00267 0.00185 -0.00848 -0.00664 2.06595 R11 2.08273 -0.00598 -0.00575 -0.01362 -0.01938 2.06335 R12 3.38703 0.00577 0.05558 0.00028 0.05586 3.44289 A1 1.88886 0.00206 0.01237 0.00470 0.01565 1.90450 A2 1.90174 0.00431 0.01866 0.01998 0.03812 1.93987 A3 1.88521 -0.00209 -0.02628 0.00446 -0.02270 1.86252 A4 1.90158 0.00432 0.01854 0.02023 0.03826 1.93984 A5 1.88531 -0.00209 -0.02625 0.00448 -0.02265 1.86266 A6 1.99840 -0.00621 0.00482 -0.05168 -0.04736 1.95104 A7 1.88886 0.00206 0.01237 0.00471 0.01565 1.90450 A8 1.90152 0.00432 0.01851 0.02028 0.03828 1.93980 A9 1.88533 -0.00209 -0.02622 0.00444 -0.02265 1.86268 A10 1.90181 0.00431 0.01868 0.01994 0.03810 1.93992 A11 1.88522 -0.00209 -0.02630 0.00448 -0.02270 1.86252 A12 1.99836 -0.00621 0.00482 -0.05169 -0.04736 1.95100 A13 1.88860 0.00207 0.01238 0.00482 0.01575 1.90435 A14 1.90155 0.00435 0.01849 0.02054 0.03851 1.94006 A15 1.88532 -0.00210 -0.02637 0.00448 -0.02277 1.86255 A16 1.90157 0.00435 0.01849 0.02054 0.03851 1.94008 A17 1.88533 -0.00210 -0.02637 0.00446 -0.02279 1.86254 A18 1.99871 -0.00627 0.00523 -0.05261 -0.04788 1.95082 A19 1.85183 -0.00182 -0.02527 -0.01689 -0.04683 1.80500 A20 1.85225 -0.00189 -0.02499 -0.01782 -0.04746 1.80479 A21 1.85224 -0.00189 -0.02497 -0.01785 -0.04748 1.80476 D1 3.10271 -0.00198 -0.01932 -0.02263 -0.04146 3.06124 D2 1.13737 0.00176 0.03518 0.01254 0.04641 1.18378 D3 -1.14112 -0.00176 -0.03521 -0.01236 -0.04626 -1.18738 D4 -3.10646 0.00198 0.01930 0.02281 0.04162 -3.06485 D5 0.98072 -0.00186 -0.02733 -0.01733 -0.04376 0.93696 D6 -0.98462 0.00188 0.02718 0.01784 0.04412 -0.94050 D7 1.13894 0.00177 0.03528 0.01245 0.04643 1.18536 D8 3.10429 -0.00197 -0.01923 -0.02269 -0.04143 3.06285 D9 -3.10488 0.00198 0.01940 0.02272 0.04163 -3.06325 D10 -1.13953 -0.00176 -0.03512 -0.01242 -0.04623 -1.18576 D11 -0.98283 0.00186 0.02741 0.01738 0.04390 -0.93893 D12 0.98252 -0.00187 -0.02710 -0.01776 -0.04396 0.93856 D13 3.10426 -0.00195 -0.01934 -0.02244 -0.04130 3.06296 D14 1.13921 0.00174 0.03536 0.01207 0.04611 1.18532 D15 -1.13981 -0.00173 -0.03536 -0.01204 -0.04607 -1.18588 D16 -3.10486 0.00195 0.01935 0.02247 0.04134 -3.06353 D17 0.98225 -0.00184 -0.02735 -0.01725 -0.04369 0.93855 D18 -0.98281 0.00184 0.02736 0.01726 0.04372 -0.93909 Item Value Threshold Converged? Maximum Force 0.006266 0.000450 NO RMS Force 0.003405 0.000300 NO Maximum Displacement 0.190759 0.001800 NO RMS Displacement 0.051214 0.001200 NO Predicted change in Energy=-2.539595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314460 1.301046 -1.429941 2 1 0 -0.051636 0.788421 -2.323425 3 1 0 -0.051125 2.331336 -1.433129 4 1 0 1.404632 1.270109 -1.376924 5 6 0 0.317013 1.299155 1.430078 6 1 0 -0.046926 2.330030 1.434083 7 1 0 -0.049100 0.786688 2.323640 8 1 0 1.407088 1.266542 1.376030 9 6 0 0.311832 -1.176404 -0.001521 10 1 0 -0.053934 -1.693999 0.889279 11 1 0 -0.055964 -1.693063 -0.892026 12 1 0 1.402064 -1.116505 -0.002716 13 16 0 -0.455791 0.475885 0.000216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093217 0.000000 3 H 1.093234 1.781352 0.000000 4 H 1.091899 1.802389 1.802385 0.000000 5 C 2.860021 3.805987 3.065759 3.010485 0.000000 6 H 3.064644 4.061459 2.867216 3.336497 1.093239 7 H 3.806063 4.647067 4.061928 4.005147 1.093213 8 H 3.011395 4.005302 3.339393 2.752957 1.091902 9 C 2.859746 3.063313 3.805979 3.011871 2.859702 10 H 3.805889 4.060035 4.647247 4.006124 3.064154 11 H 3.064515 2.864731 4.060616 3.338990 3.805870 12 H 3.010715 3.335817 4.005677 2.753975 3.010922 13 S 1.821957 2.379145 2.379271 2.447137 1.821950 6 7 8 9 10 6 H 0.000000 7 H 1.781354 0.000000 8 H 1.802369 1.802418 0.000000 9 C 3.805883 3.064372 3.010850 0.000000 10 H 4.060748 2.865523 3.337112 1.093258 0.000000 11 H 4.647165 4.060753 4.005479 1.093256 1.781306 12 H 4.005318 3.337657 2.753158 1.091877 1.802522 13 S 2.379285 2.379137 2.447104 1.821897 2.379143 11 12 13 11 H 0.000000 12 H 1.802537 0.000000 13 S 2.379137 2.446905 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): 5.8985232 5.8972487 3.6352012 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7142696420 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.41D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.045816 0.000195 0.000036 Rot= 1.000000 0.000002 0.000002 0.000008 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683111763 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.001600383 0.000844665 -0.001427532 2 1 0.000772601 0.000551047 0.000524753 3 1 0.000768986 -0.000728512 -0.000230077 4 1 -0.000520355 -0.000660890 0.001103441 5 6 -0.001599092 0.000856781 0.001426765 6 1 0.000764394 -0.000732778 0.000231594 7 1 0.000777232 0.000547011 -0.000523658 8 1 -0.000525230 -0.000656911 -0.001103373 9 6 -0.001678685 -0.001602033 0.000003223 10 1 0.000796642 0.000168497 -0.000751588 11 1 0.000799753 0.000167240 0.000748918 12 1 -0.000581382 0.001267930 0.000000871 13 16 0.001825520 -0.000022047 -0.000003338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825520 RMS 0.000910230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441832 RMS 0.000829951 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 Update second derivatives using D2CorX and points 4 5 DE= -3.00D-03 DEPred=-2.54D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.4270D+00 8.0253D-01 Trust test= 1.18D+00 RLast= 2.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05313 0.09634 Eigenvalues --- 0.09634 0.09635 0.10116 0.10117 0.10198 Eigenvalues --- 0.14553 0.15688 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18006 0.32237 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38406 0.87536 0.87536 RFO step: Lambda=-1.93121578D-04 EMin= 4.73553277D-02 Quartic linear search produced a step of 0.10655. Iteration 1 RMS(Cart)= 0.01533715 RMS(Int)= 0.00019504 Iteration 2 RMS(Cart)= 0.00017017 RMS(Int)= 0.00010592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06588 -0.00094 -0.00071 -0.00208 -0.00280 2.06309 R2 2.06591 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R3 2.06339 -0.00045 -0.00206 0.00004 -0.00202 2.06137 R4 3.44300 -0.00023 0.00595 -0.00203 0.00393 3.44693 R5 2.06592 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R6 2.06587 -0.00094 -0.00071 -0.00208 -0.00279 2.06308 R7 2.06340 -0.00045 -0.00206 0.00003 -0.00203 2.06136 R8 3.44299 -0.00022 0.00596 -0.00202 0.00393 3.44692 R9 2.06596 -0.00096 -0.00071 -0.00214 -0.00284 2.06312 R10 2.06595 -0.00096 -0.00071 -0.00213 -0.00284 2.06311 R11 2.06335 -0.00050 -0.00206 -0.00011 -0.00218 2.06117 R12 3.44289 -0.00027 0.00595 -0.00207 0.00388 3.44676 A1 1.90450 -0.00013 0.00167 0.00086 0.00244 1.90695 A2 1.93987 0.00027 0.00406 -0.00148 0.00252 1.94238 A3 1.86252 0.00103 -0.00242 0.00792 0.00543 1.86795 A4 1.93984 0.00029 0.00408 -0.00131 0.00270 1.94254 A5 1.86266 0.00105 -0.00241 0.00814 0.00566 1.86831 A6 1.95104 -0.00243 -0.00505 -0.01322 -0.01833 1.93271 A7 1.90450 -0.00013 0.00167 0.00085 0.00244 1.90695 A8 1.93980 0.00029 0.00408 -0.00131 0.00271 1.94251 A9 1.86268 0.00105 -0.00241 0.00814 0.00566 1.86834 A10 1.93992 0.00027 0.00406 -0.00150 0.00250 1.94241 A11 1.86252 0.00103 -0.00242 0.00793 0.00544 1.86796 A12 1.95100 -0.00243 -0.00505 -0.01322 -0.01832 1.93268 A13 1.90435 -0.00014 0.00168 0.00090 0.00250 1.90685 A14 1.94006 0.00025 0.00410 -0.00167 0.00237 1.94242 A15 1.86255 0.00108 -0.00243 0.00833 0.00583 1.86838 A16 1.94008 0.00025 0.00410 -0.00168 0.00236 1.94244 A17 1.86254 0.00108 -0.00243 0.00833 0.00584 1.86838 A18 1.95082 -0.00244 -0.00510 -0.01326 -0.01843 1.93240 A19 1.80500 -0.00030 -0.00499 -0.00198 -0.00733 1.79767 A20 1.80479 -0.00033 -0.00506 -0.00212 -0.00754 1.79725 A21 1.80476 -0.00033 -0.00506 -0.00209 -0.00751 1.79725 D1 3.06124 -0.00071 -0.00442 -0.00626 -0.01062 3.05063 D2 1.18378 -0.00016 0.00495 -0.00268 0.00219 1.18597 D3 -1.18738 0.00015 -0.00493 0.00253 -0.00232 -1.18971 D4 -3.06485 0.00070 0.00443 0.00611 0.01048 -3.05437 D5 0.93696 -0.00027 -0.00466 -0.00170 -0.00629 0.93067 D6 -0.94050 0.00029 0.00470 0.00189 0.00652 -0.93399 D7 1.18536 -0.00014 0.00495 -0.00242 0.00245 1.18781 D8 3.06285 -0.00070 -0.00441 -0.00603 -0.01038 3.05247 D9 -3.06325 0.00072 0.00444 0.00637 0.01074 -3.05250 D10 -1.18576 0.00016 -0.00493 0.00276 -0.00209 -1.18784 D11 -0.93893 0.00027 0.00468 0.00179 0.00640 -0.93253 D12 0.93856 -0.00029 -0.00468 -0.00182 -0.00643 0.93213 D13 3.06296 -0.00071 -0.00440 -0.00631 -0.01065 3.05232 D14 1.18532 -0.00018 0.00491 -0.00281 0.00202 1.18734 D15 -1.18588 0.00018 -0.00491 0.00282 -0.00200 -1.18789 D16 -3.06353 0.00071 0.00440 0.00632 0.01067 -3.05286 D17 0.93855 -0.00027 -0.00466 -0.00175 -0.00633 0.93222 D18 -0.93909 0.00027 0.00466 0.00175 0.00634 -0.93275 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.056587 0.001800 NO RMS Displacement 0.015385 0.001200 NO Predicted change in Energy=-1.255399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311200 1.299537 -1.427420 2 1 0 -0.044591 0.789552 -2.324761 3 1 0 -0.043865 2.331916 -1.435231 4 1 0 1.398461 1.255030 -1.351342 5 6 0 0.313730 1.297693 1.427559 6 1 0 -0.039782 2.330600 1.436212 7 1 0 -0.041972 0.787802 2.324986 8 1 0 1.400850 1.251628 1.350411 9 6 0 0.308457 -1.173245 -0.001520 10 1 0 -0.046620 -1.695865 0.888826 11 1 0 -0.048641 -1.694922 -0.891609 12 1 0 1.395731 -1.086561 -0.002700 13 16 0 -0.470347 0.476073 0.000234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091738 0.000000 3 H 1.091759 1.780491 0.000000 4 H 1.090828 1.801836 1.801951 0.000000 5 C 2.854981 3.803486 3.064810 2.983413 0.000000 6 H 3.063766 4.064451 2.871446 3.315999 1.091761 7 H 3.803571 4.649748 4.064914 3.975995 1.091736 8 H 2.984288 3.976141 3.318739 2.701757 1.090827 9 C 2.854444 3.061807 3.803395 2.984401 2.854440 10 H 3.803349 4.062566 4.650191 3.976732 3.062920 11 H 3.063228 2.868197 4.063370 3.317782 3.803367 12 H 2.983203 3.314558 3.976250 2.702201 2.983459 13 S 1.824036 2.384353 2.384660 2.434334 1.824032 6 7 8 9 10 6 H 0.000000 7 H 1.780491 0.000000 8 H 1.801933 1.801850 0.000000 9 C 3.803323 3.062864 2.983462 0.000000 10 H 4.063508 2.869004 3.316014 1.091754 0.000000 11 H 4.650124 4.063305 3.976158 1.091753 1.780436 12 H 3.975946 3.316375 2.701492 1.090725 1.801790 13 S 2.384678 2.384355 2.434305 1.823949 2.384629 11 12 13 11 H 0.000000 12 H 1.801798 0.000000 13 S 2.384626 2.433943 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): 5.8984629 5.8962219 3.6508221 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7812018499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.011806 0.000169 0.000016 Rot= 1.000000 0.000002 0.000001 0.000017 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683259426 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.001140157 -0.000204011 0.000369262 2 1 0.000382655 -0.000040413 -0.000023103 3 1 0.000385007 0.000036109 0.000020829 4 1 0.000294112 -0.000015936 0.000028342 5 6 -0.001142455 -0.000197148 -0.000368218 6 1 0.000380799 0.000034002 -0.000019777 7 1 0.000385679 -0.000043763 0.000023045 8 1 0.000292532 -0.000012367 -0.000029776 9 6 -0.001211133 0.000453646 0.000004667 10 1 0.000377822 0.000005698 0.000049448 11 1 0.000378161 0.000006582 -0.000050891 12 1 0.000300228 0.000008589 -0.000000594 13 16 0.000316751 -0.000030987 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211133 RMS 0.000388393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482461 RMS 0.000240320 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.48D-04 DEPred=-1.26D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.4270D+00 1.4934D-01 Trust test= 1.18D+00 RLast= 4.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04702 0.04736 0.04736 0.04756 0.09211 Eigenvalues --- 0.09718 0.09718 0.09718 0.10086 0.10087 Eigenvalues --- 0.15568 0.15575 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16235 Eigenvalues --- 0.17072 0.32455 0.37120 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39088 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.51562142D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21767 -0.21767 Iteration 1 RMS(Cart)= 0.00537087 RMS(Int)= 0.00001913 Iteration 2 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 -0.00009 -0.00061 0.00007 -0.00053 2.06255 R2 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R3 2.06137 0.00029 -0.00044 0.00105 0.00061 2.06198 R4 3.44693 -0.00045 0.00086 -0.00177 -0.00091 3.44602 R5 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R6 2.06308 -0.00009 -0.00061 0.00008 -0.00053 2.06255 R7 2.06136 0.00029 -0.00044 0.00105 0.00061 2.06197 R8 3.44692 -0.00045 0.00086 -0.00176 -0.00091 3.44601 R9 2.06312 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R10 2.06311 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R11 2.06117 0.00031 -0.00047 0.00113 0.00065 2.06182 R12 3.44676 -0.00048 0.00084 -0.00180 -0.00096 3.44581 A1 1.90695 0.00006 0.00053 0.00153 0.00204 1.90899 A2 1.94238 -0.00022 0.00055 -0.00230 -0.00175 1.94063 A3 1.86795 0.00032 0.00118 0.00153 0.00270 1.87065 A4 1.94254 -0.00022 0.00059 -0.00234 -0.00175 1.94079 A5 1.86831 0.00032 0.00123 0.00149 0.00271 1.87102 A6 1.93271 -0.00022 -0.00399 0.00041 -0.00358 1.92912 A7 1.90695 0.00006 0.00053 0.00153 0.00204 1.90899 A8 1.94251 -0.00022 0.00059 -0.00233 -0.00174 1.94077 A9 1.86834 0.00032 0.00123 0.00147 0.00270 1.87104 A10 1.94241 -0.00022 0.00054 -0.00230 -0.00176 1.94065 A11 1.86796 0.00032 0.00118 0.00153 0.00271 1.87067 A12 1.93268 -0.00022 -0.00399 0.00041 -0.00358 1.92910 A13 1.90685 0.00007 0.00054 0.00159 0.00212 1.90896 A14 1.94242 -0.00023 0.00052 -0.00238 -0.00186 1.94056 A15 1.86838 0.00032 0.00127 0.00145 0.00271 1.87109 A16 1.94244 -0.00023 0.00051 -0.00238 -0.00187 1.94057 A17 1.86838 0.00031 0.00127 0.00143 0.00269 1.87107 A18 1.93240 -0.00020 -0.00401 0.00060 -0.00341 1.92899 A19 1.79767 -0.00019 -0.00160 -0.00176 -0.00338 1.79429 A20 1.79725 -0.00017 -0.00164 -0.00152 -0.00319 1.79406 A21 1.79725 -0.00016 -0.00163 -0.00150 -0.00316 1.79409 D1 3.05063 -0.00034 -0.00231 -0.00304 -0.00535 3.04528 D2 1.18597 -0.00006 0.00048 -0.00041 0.00006 1.18602 D3 -1.18971 0.00005 -0.00051 0.00024 -0.00025 -1.18996 D4 -3.05437 0.00034 0.00228 0.00287 0.00516 -3.04921 D5 0.93067 -0.00015 -0.00137 -0.00143 -0.00280 0.92788 D6 -0.93399 0.00014 0.00142 0.00120 0.00261 -0.93138 D7 1.18781 -0.00004 0.00053 -0.00014 0.00038 1.18819 D8 3.05247 -0.00033 -0.00226 -0.00279 -0.00505 3.04742 D9 -3.05250 0.00035 0.00234 0.00313 0.00548 -3.04703 D10 -1.18784 0.00006 -0.00045 0.00049 0.00005 -1.18779 D11 -0.93253 0.00015 0.00139 0.00153 0.00292 -0.92961 D12 0.93213 -0.00014 -0.00140 -0.00111 -0.00250 0.92963 D13 3.05232 -0.00035 -0.00232 -0.00305 -0.00537 3.04695 D14 1.18734 -0.00004 0.00044 -0.00023 0.00020 1.18754 D15 -1.18789 0.00004 -0.00044 0.00024 -0.00018 -1.18807 D16 -3.05286 0.00035 0.00232 0.00306 0.00538 -3.04748 D17 0.93222 -0.00016 -0.00138 -0.00141 -0.00279 0.92943 D18 -0.93275 0.00015 0.00138 0.00141 0.00278 -0.92997 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.017289 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-1.365600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309229 1.298288 -1.425122 2 1 0 -0.041258 0.789014 -2.324608 3 1 0 -0.040740 2.332086 -1.434660 4 1 0 1.396234 1.250442 -1.343002 5 6 0 0.311736 1.296479 1.425266 6 1 0 -0.036787 2.330757 1.435676 7 1 0 -0.038565 0.787232 2.324838 8 1 0 1.398589 1.247194 1.342033 9 6 0 0.306378 -1.170742 -0.001518 10 1 0 -0.043502 -1.695547 0.889248 11 1 0 -0.045526 -1.694580 -0.892055 12 1 0 1.393448 -1.077412 -0.002699 13 16 0 -0.476625 0.476027 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091456 0.000000 3 H 1.091470 1.781314 0.000000 4 H 1.091153 1.800791 1.800903 0.000000 5 C 2.850390 3.800484 3.062009 2.973476 0.000000 6 H 3.061027 4.064078 2.870339 3.307821 1.091471 7 H 3.800571 4.649448 4.064530 3.965635 1.091454 8 H 2.974301 3.965772 3.310390 2.685038 1.091149 9 C 2.850047 3.059125 3.800551 2.974810 2.850074 10 H 3.800497 4.062256 4.649988 3.966690 3.060348 11 H 3.060600 2.867136 4.063063 3.309861 3.800532 12 H 2.973680 3.306537 3.966369 2.686135 2.973977 13 S 1.823554 2.385885 2.386190 2.431384 1.823552 6 7 8 9 10 6 H 0.000000 7 H 1.781315 0.000000 8 H 1.800885 1.800800 0.000000 9 C 3.800498 3.060160 2.973965 0.000000 10 H 4.063220 2.867950 3.308227 1.091467 0.000000 11 H 4.649919 4.062984 3.966188 1.091466 1.781304 12 H 3.966120 3.308321 2.685539 1.091070 1.800690 13 S 2.386199 2.385892 2.431362 1.823443 2.386138 11 12 13 11 H 0.000000 12 H 1.800693 0.000000 13 S 2.386122 2.431121 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): 5.9031815 5.9018167 3.6613580 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8745607450 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.33D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.005472 -0.000021 0.000010 Rot= 1.000000 0.000001 0.000001 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683276563 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000375811 -0.000216240 0.000362971 2 1 0.000112515 -0.000083217 -0.000087778 3 1 0.000111514 0.000117391 0.000029890 4 1 0.000156820 0.000052494 -0.000081202 5 6 -0.000378998 -0.000212767 -0.000361830 6 1 0.000107619 0.000116291 -0.000028287 7 1 0.000115006 -0.000085748 0.000087247 8 1 0.000156578 0.000056210 0.000079271 9 6 -0.000413948 0.000441777 0.000003496 10 1 0.000096333 -0.000029359 0.000118786 11 1 0.000096504 -0.000028941 -0.000119404 12 1 0.000158099 -0.000110289 -0.000000213 13 16 0.000057769 -0.000017602 -0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441777 RMS 0.000180596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262604 RMS 0.000102973 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.71D-05 DEPred=-1.37D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.4270D+00 5.7234D-02 Trust test= 1.25D+00 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04399 0.04736 0.04736 0.04766 0.07876 Eigenvalues --- 0.09733 0.09733 0.09733 0.10066 0.10066 Eigenvalues --- 0.14475 0.15520 0.15524 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18862 0.31326 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37810 Eigenvalues --- 0.38980 0.87534 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46468437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67577 -0.83120 0.15543 Iteration 1 RMS(Cart)= 0.00146652 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06255 0.00008 0.00007 0.00014 0.00021 2.06277 R2 2.06258 0.00008 0.00006 0.00015 0.00022 2.06280 R3 2.06198 0.00014 0.00073 -0.00017 0.00056 2.06254 R4 3.44602 -0.00024 -0.00123 -0.00025 -0.00148 3.44454 R5 2.06258 0.00008 0.00006 0.00015 0.00022 2.06280 R6 2.06255 0.00008 0.00007 0.00014 0.00022 2.06277 R7 2.06197 0.00014 0.00073 -0.00017 0.00056 2.06253 R8 3.44601 -0.00024 -0.00122 -0.00025 -0.00147 3.44454 R9 2.06257 0.00008 0.00008 0.00015 0.00022 2.06280 R10 2.06257 0.00008 0.00008 0.00015 0.00022 2.06280 R11 2.06182 0.00015 0.00078 -0.00018 0.00060 2.06242 R12 3.44581 -0.00026 -0.00125 -0.00028 -0.00153 3.44428 A1 1.90899 0.00004 0.00100 -0.00003 0.00098 1.90996 A2 1.94063 -0.00013 -0.00157 -0.00002 -0.00160 1.93903 A3 1.87065 0.00007 0.00098 0.00014 0.00112 1.87177 A4 1.94079 -0.00013 -0.00160 -0.00005 -0.00165 1.93914 A5 1.87102 0.00006 0.00095 0.00004 0.00099 1.87202 A6 1.92912 0.00010 0.00043 -0.00007 0.00035 1.92948 A7 1.90899 0.00004 0.00100 -0.00003 0.00098 1.90997 A8 1.94077 -0.00013 -0.00160 -0.00005 -0.00165 1.93912 A9 1.87104 0.00006 0.00094 0.00004 0.00099 1.87202 A10 1.94065 -0.00013 -0.00158 -0.00002 -0.00160 1.93906 A11 1.87067 0.00007 0.00098 0.00014 0.00112 1.87179 A12 1.92910 0.00010 0.00043 -0.00007 0.00036 1.92946 A13 1.90896 0.00004 0.00104 -0.00005 0.00099 1.90996 A14 1.94056 -0.00013 -0.00163 -0.00001 -0.00163 1.93893 A15 1.87109 0.00006 0.00092 0.00006 0.00098 1.87207 A16 1.94057 -0.00013 -0.00163 -0.00001 -0.00164 1.93893 A17 1.87107 0.00006 0.00091 0.00006 0.00097 1.87204 A18 1.92899 0.00012 0.00056 -0.00004 0.00052 1.92951 A19 1.79429 -0.00007 -0.00114 0.00002 -0.00111 1.79318 A20 1.79406 -0.00005 -0.00098 0.00012 -0.00085 1.79321 A21 1.79409 -0.00005 -0.00097 0.00012 -0.00084 1.79325 D1 3.04528 -0.00010 -0.00196 -0.00002 -0.00199 3.04329 D2 1.18602 -0.00002 -0.00030 -0.00019 -0.00049 1.18553 D3 -1.18996 0.00001 0.00019 0.00004 0.00023 -1.18973 D4 -3.04921 0.00010 0.00186 -0.00013 0.00172 -3.04749 D5 0.92788 -0.00005 -0.00091 -0.00004 -0.00095 0.92693 D6 -0.93138 0.00004 0.00075 -0.00021 0.00054 -0.93083 D7 1.18819 -0.00001 -0.00013 0.00005 -0.00008 1.18811 D8 3.04742 -0.00009 -0.00180 0.00022 -0.00158 3.04584 D9 -3.04703 0.00011 0.00203 0.00011 0.00214 -3.04489 D10 -1.18779 0.00002 0.00036 0.00028 0.00063 -1.18716 D11 -0.92961 0.00006 0.00098 0.00012 0.00110 -0.92850 D12 0.92963 -0.00003 -0.00069 0.00029 -0.00040 0.92923 D13 3.04695 -0.00011 -0.00197 0.00005 -0.00192 3.04502 D14 1.18754 0.00000 -0.00018 -0.00004 -0.00022 1.18732 D15 -1.18807 0.00000 0.00019 0.00005 0.00023 -1.18784 D16 -3.04748 0.00011 0.00198 -0.00005 0.00193 -3.04555 D17 0.92943 -0.00005 -0.00090 0.00005 -0.00085 0.92858 D18 -0.92997 0.00005 0.00089 -0.00005 0.00085 -0.92912 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003554 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-2.140073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308423 1.297655 -1.423880 2 1 0 -0.039956 0.788450 -2.324362 3 1 0 -0.039824 2.332149 -1.433898 4 1 0 1.395681 1.249774 -1.341178 5 6 0 0.310908 1.295872 1.424024 6 1 0 -0.036024 2.330800 1.434973 7 1 0 -0.037176 0.786609 2.324586 8 1 0 1.398013 1.246691 1.340152 9 6 0 0.305451 -1.169534 -0.001514 10 1 0 -0.042630 -1.695098 0.889654 11 1 0 -0.044648 -1.694118 -0.892468 12 1 0 1.392816 -1.075938 -0.002693 13 16 0 -0.478423 0.475926 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091570 0.000000 3 H 1.091584 1.782115 0.000000 4 H 1.091449 1.800144 1.800224 0.000000 5 C 2.847906 3.798813 3.060164 2.970724 0.000000 6 H 3.059260 4.063429 2.868874 3.305361 1.091585 7 H 3.798895 4.648948 4.063853 3.963007 1.091568 8 H 2.971477 3.963130 3.307711 2.681333 1.091445 9 C 2.847833 3.057553 3.799043 2.972600 2.847879 10 H 3.798980 4.061762 4.649476 3.964546 3.058830 11 H 3.059046 2.865917 4.062511 3.307928 3.799025 12 H 2.971468 3.304379 3.964324 2.683372 2.971789 13 S 1.822773 2.386154 2.386358 2.431157 1.822771 6 7 8 9 10 6 H 0.000000 7 H 1.782117 0.000000 8 H 1.800207 1.800153 0.000000 9 C 3.799005 3.058533 2.971852 0.000000 10 H 4.062668 2.866693 3.306437 1.091585 0.000000 11 H 4.649411 4.062449 3.964117 1.091585 1.782124 12 H 3.964131 3.306083 2.682884 1.091386 1.800041 13 S 2.386360 2.386163 2.431139 1.822636 2.386275 11 12 13 11 H 0.000000 12 H 1.800041 0.000000 13 S 2.386251 2.431013 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): 5.9068613 5.9066103 3.6662182 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9347462296 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001751 -0.000073 0.000004 Rot= 1.000000 0.000001 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683279100 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 0.000022917 -0.000016848 0.000013822 2 1 -0.000000290 -0.000000123 -0.000000328 3 1 -0.000001635 0.000001413 -0.000001628 4 1 -0.000003810 -0.000001296 0.000006797 5 6 0.000020553 -0.000014812 -0.000013399 6 1 -0.000005210 0.000000504 0.000003466 7 1 0.000002003 -0.000002274 -0.000000061 8 1 -0.000004182 0.000002330 -0.000008490 9 6 -0.000002575 0.000035052 0.000002380 10 1 -0.000014968 -0.000000044 -0.000000551 11 1 -0.000014460 -0.000000022 0.000000519 12 1 -0.000014616 -0.000000593 0.000000348 13 16 0.000016273 -0.000003287 -0.000002877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035052 RMS 0.000010387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040234 RMS 0.000008582 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.54D-06 DEPred=-2.14D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 1.4270D+00 2.3721D-02 Trust test= 1.19D+00 RLast= 7.91D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04352 0.04736 0.04736 0.04865 0.08007 Eigenvalues --- 0.09729 0.09730 0.09732 0.10057 0.10057 Eigenvalues --- 0.13539 0.15508 0.15511 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17926 0.30317 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37283 Eigenvalues --- 0.38763 0.87527 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10947 -0.17324 0.08023 -0.01646 Iteration 1 RMS(Cart)= 0.00014182 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00000 0.00001 -0.00001 0.00000 2.06277 R2 2.06280 0.00000 0.00001 0.00000 0.00001 2.06280 R3 2.06254 -0.00001 -0.00001 0.00000 -0.00001 2.06253 R4 3.44454 -0.00002 -0.00004 -0.00004 -0.00008 3.44446 R5 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06281 R6 2.06277 0.00000 0.00001 -0.00001 0.00000 2.06277 R7 2.06253 -0.00001 -0.00001 0.00000 -0.00001 2.06252 R8 3.44454 -0.00002 -0.00004 -0.00004 -0.00008 3.44446 R9 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06280 R10 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06280 R11 2.06242 -0.00001 -0.00001 0.00000 -0.00002 2.06240 R12 3.44428 -0.00004 -0.00004 -0.00007 -0.00011 3.44417 A1 1.90996 0.00000 0.00002 -0.00002 -0.00001 1.90996 A2 1.93903 0.00001 -0.00002 0.00004 0.00002 1.93905 A3 1.87177 0.00000 0.00004 -0.00001 0.00003 1.87180 A4 1.93914 0.00000 -0.00002 0.00003 0.00000 1.93915 A5 1.87202 0.00000 0.00003 -0.00004 -0.00001 1.87201 A6 1.92948 -0.00001 -0.00003 0.00000 -0.00004 1.92944 A7 1.90997 0.00000 0.00002 -0.00002 -0.00001 1.90996 A8 1.93912 0.00001 -0.00002 0.00003 0.00001 1.93913 A9 1.87202 -0.00001 0.00003 -0.00004 -0.00001 1.87201 A10 1.93906 0.00001 -0.00002 0.00004 0.00002 1.93907 A11 1.87179 0.00000 0.00004 -0.00001 0.00003 1.87182 A12 1.92946 -0.00001 -0.00003 0.00000 -0.00004 1.92942 A13 1.90996 0.00000 0.00001 -0.00004 -0.00003 1.90993 A14 1.93893 0.00001 -0.00002 0.00004 0.00002 1.93895 A15 1.87207 0.00000 0.00003 -0.00002 0.00001 1.87207 A16 1.93893 0.00001 -0.00002 0.00004 0.00002 1.93895 A17 1.87204 0.00000 0.00003 -0.00003 0.00000 1.87204 A18 1.92951 0.00000 -0.00003 0.00001 -0.00002 1.92949 A19 1.79318 -0.00001 -0.00003 -0.00006 -0.00009 1.79309 A20 1.79321 0.00000 -0.00001 -0.00002 -0.00004 1.79317 A21 1.79325 0.00000 -0.00001 -0.00003 -0.00004 1.79321 D1 3.04329 0.00000 -0.00005 -0.00008 -0.00013 3.04316 D2 1.18553 0.00000 -0.00002 -0.00003 -0.00005 1.18548 D3 -1.18973 -0.00001 0.00000 -0.00013 -0.00013 -1.18985 D4 -3.04749 0.00000 0.00003 -0.00008 -0.00005 -3.04753 D5 0.92693 -0.00001 -0.00003 -0.00012 -0.00015 0.92678 D6 -0.93083 0.00000 0.00000 -0.00007 -0.00007 -0.93090 D7 1.18811 0.00001 0.00001 0.00021 0.00022 1.18833 D8 3.04584 0.00001 -0.00002 0.00016 0.00014 3.04598 D9 -3.04489 0.00001 0.00006 0.00016 0.00022 -3.04467 D10 -1.18716 0.00000 0.00003 0.00011 0.00014 -1.18702 D11 -0.92850 0.00001 0.00004 0.00020 0.00024 -0.92826 D12 0.92923 0.00001 0.00001 0.00015 0.00016 0.92939 D13 3.04502 0.00000 -0.00004 0.00000 -0.00004 3.04498 D14 1.18732 0.00001 0.00000 0.00008 0.00008 1.18739 D15 -1.18784 -0.00001 0.00000 -0.00007 -0.00007 -1.18791 D16 -3.04555 0.00000 0.00004 0.00001 0.00005 -3.04549 D17 0.92858 0.00000 -0.00002 -0.00004 -0.00006 0.92853 D18 -0.92912 0.00000 0.00002 0.00004 0.00006 -0.92906 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.109390D-08 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) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8228 -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) 1.8228 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4328 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0985 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1048 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2588 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5509 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.433 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.1034 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.259 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0997 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2456 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5499 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4324 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0925 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2617 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0925 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2599 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5528 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7415 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7432 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7455 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.3678 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 67.926 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.1663 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -174.6081 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.109 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -53.3328 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 68.0738 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.5138 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.4594 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.0194 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.1992 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.2407 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 174.467 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 68.0283 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -68.0582 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -174.4969 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 53.2039 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -53.2348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308423 1.297655 -1.423880 2 1 0 -0.039956 0.788450 -2.324362 3 1 0 -0.039824 2.332149 -1.433898 4 1 0 1.395681 1.249774 -1.341178 5 6 0 0.310908 1.295872 1.424024 6 1 0 -0.036024 2.330800 1.434973 7 1 0 -0.037176 0.786609 2.324586 8 1 0 1.398013 1.246691 1.340152 9 6 0 0.305451 -1.169534 -0.001514 10 1 0 -0.042630 -1.695098 0.889654 11 1 0 -0.044648 -1.694118 -0.892468 12 1 0 1.392816 -1.075938 -0.002693 13 16 0 -0.478423 0.475926 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091570 0.000000 3 H 1.091584 1.782115 0.000000 4 H 1.091449 1.800144 1.800224 0.000000 5 C 2.847906 3.798813 3.060164 2.970724 0.000000 6 H 3.059260 4.063429 2.868874 3.305361 1.091585 7 H 3.798895 4.648948 4.063853 3.963007 1.091568 8 H 2.971477 3.963130 3.307711 2.681333 1.091445 9 C 2.847833 3.057553 3.799043 2.972600 2.847879 10 H 3.798980 4.061762 4.649476 3.964546 3.058830 11 H 3.059046 2.865917 4.062511 3.307928 3.799025 12 H 2.971468 3.304379 3.964324 2.683372 2.971789 13 S 1.822773 2.386154 2.386358 2.431157 1.822771 6 7 8 9 10 6 H 0.000000 7 H 1.782117 0.000000 8 H 1.800207 1.800153 0.000000 9 C 3.799005 3.058533 2.971852 0.000000 10 H 4.062668 2.866693 3.306437 1.091585 0.000000 11 H 4.649411 4.062449 3.964117 1.091585 1.782124 12 H 3.964131 3.306083 2.682884 1.091386 1.800041 13 S 2.386360 2.386163 2.431139 1.822636 2.386275 11 12 13 11 H 0.000000 12 H 1.800041 0.000000 13 S 2.386251 2.431013 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): 5.9068613 5.9066103 3.6662182 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41828 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66853 -0.66214 -0.66213 Alpha occ. eigenvalues -- -0.62221 -0.62219 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17624 -0.13432 -0.09932 -0.05811 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02780 -0.02772 -0.00502 Alpha virt. eigenvalues -- -0.00485 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23366 0.23369 0.25275 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48789 0.48801 0.56393 Alpha virt. eigenvalues -- 0.58597 0.59299 0.59317 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66937 0.71066 0.71071 0.71727 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80389 1.09268 Alpha virt. eigenvalues -- 1.10794 1.10803 1.21620 1.24091 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39908 1.74933 1.81886 Alpha virt. eigenvalues -- 1.81887 1.82556 1.82573 1.84393 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15335 2.16387 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42213 2.42228 2.59519 Alpha virt. eigenvalues -- 2.59527 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99010 3.18689 3.20240 Alpha virt. eigenvalues -- 3.20243 3.21844 3.22609 3.22616 3.70236 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162879 0.381876 0.381900 0.376159 -0.030104 -0.000566 2 H 0.381876 0.462134 -0.014799 -0.018443 0.002099 0.000001 3 H 0.381900 -0.014799 0.462025 -0.018447 -0.000564 0.001487 4 H 0.376159 -0.018443 -0.018447 0.492251 -0.004110 -0.000283 5 C -0.030104 0.002099 -0.000564 -0.004110 5.162877 0.381895 6 H -0.000566 0.000001 0.001487 -0.000283 0.381895 0.462046 7 H 0.002099 -0.000053 0.000000 0.000005 0.381881 -0.014799 8 H -0.004107 0.000005 -0.000282 0.004035 0.376159 -0.018444 9 C -0.030100 -0.000579 0.002098 -0.004091 -0.030097 0.002098 10 H 0.002098 0.000001 -0.000052 0.000005 -0.000575 0.000001 11 H -0.000576 0.001498 0.000001 -0.000282 0.002098 -0.000052 12 H -0.004099 -0.000283 0.000005 0.004019 -0.004099 0.000005 13 S 0.250605 -0.030586 -0.030584 -0.032224 0.250603 -0.030580 7 8 9 10 11 12 1 C 0.002099 -0.004107 -0.030100 0.002098 -0.000576 -0.004099 2 H -0.000053 0.000005 -0.000579 0.000001 0.001498 -0.000283 3 H 0.000000 -0.000282 0.002098 -0.000052 0.000001 0.000005 4 H 0.000005 0.004035 -0.004091 0.000005 -0.000282 0.004019 5 C 0.381881 0.376159 -0.030097 -0.000575 0.002098 -0.004099 6 H -0.014799 -0.018444 0.002098 0.000001 -0.000052 0.000005 7 H 0.462108 -0.018446 -0.000575 0.001495 0.000001 -0.000283 8 H -0.018446 0.492251 -0.004097 -0.000283 0.000005 0.004023 9 C -0.000575 -0.004097 5.162919 0.381888 0.381888 0.376169 10 H 0.001495 -0.000283 0.381888 0.462067 -0.014793 -0.018451 11 H 0.000001 0.000005 0.381888 -0.014793 0.462063 -0.018453 12 H -0.000283 0.004023 0.376169 -0.018451 -0.018453 0.492276 13 S -0.030589 -0.032223 0.250607 -0.030577 -0.030579 -0.032235 13 1 C 0.250605 2 H -0.030586 3 H -0.030584 4 H -0.032224 5 C 0.250603 6 H -0.030580 7 H -0.030589 8 H -0.032223 9 C 0.250607 10 H -0.030577 11 H -0.030579 12 H -0.032235 13 S 14.971373 Mulliken charges: 1 1 C -0.488064 2 H 0.217129 3 H 0.217212 4 H 0.201406 5 C -0.488064 6 H 0.217193 7 H 0.217155 8 H 0.201403 9 C -0.488127 10 H 0.217178 11 H 0.217182 12 H 0.201406 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147684 5 C 0.147688 9 C 0.147638 13 S 0.556989 Electronic spatial extent (au): = 448.0437 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1707 Y= 2.2802 Z= -0.0019 Tot= 2.5631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5459 YY= -21.8066 ZZ= -22.8898 XY= 0.5688 XZ= 0.0064 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4652 YY= 3.2742 ZZ= 2.1910 XY= 0.5688 XZ= 0.0064 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5352 YYY= -35.1171 ZZZ= 0.0242 XYY= -1.4963 XXY= -14.5169 XXZ= 0.0023 XZZ= -1.7574 YZZ= -7.8654 YYZ= -0.0022 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.7942 YYYY= -230.6691 ZZZZ= -194.2320 XXXY= 0.6065 XXXZ= -0.0650 YYYX= -5.1873 YYYZ= -0.0034 ZZZX= -0.0385 ZZZY= 0.0049 XXYY= -57.5316 XXZZ= -50.6307 YYZZ= -67.0393 XXYZ= 0.0033 YYXZ= -0.0076 ZZXY= 1.8465 N-N= 1.859347462296D+02 E-N=-1.583493568446D+03 KE= 5.151290977944D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\13-O ct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[S(CH3)3]+ optimisation\\1,1\C,0.308423446,1.297654649,-1.4238800963\H,-0.039955 5422,0.7884499405,-2.3243615214\H,-0.0398243306,2.3321492687,-1.433897 839\H,1.3956805296,1.2497739011,-1.3411784309\C,0.3109077131,1.2958716 813,1.424024449\H,-0.0360236386,2.3308004394,1.4349728565\H,-0.0371756 15,0.7866085944,2.3245855756\H,1.3980132891,1.2466909604,1.3401521537\ C,0.3054509327,-1.1695339846,-0.0015136259\H,-0.0426302347,-1.69509809 54,0.8896541244\H,-0.0446482161,-1.6941176837,-0.8924680094\H,1.392815 8259,-1.0759381319,-0.0026932183\S,-0.4784225792,0.4759263208,0.000247 1321\\Version=ES64L-G09RevD.01\HF=-517.6832791\RMSD=5.822e-09\RMSF=1.0 39e-05\Dipole=0.3797024,-0.0006638,-0.0003327\Quadrupole=-4.0632118,2. 4342695,1.6289423,0.4228909,0.0047553,-0.0005355\PG=C01 [X(C3H9S1)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 4 minutes 22.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 12:29:37 2013.