Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73392/Gau-30173.inp -scrdir=/home/scan-user-1/run/73392/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30174. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926319.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Sulphonium Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S 0.1634 -0.3268 0. C 0.75671 -2.005 0. H 0.39844 -2.50997 0.87267 H 0.40163 -2.50884 -0.87463 H 1.82671 -2.00502 0.00195 C 0.75408 0.51136 1.45499 H 0.39743 1.52017 1.45499 H 0.39581 0.00639 2.32766 H 1.82408 0.51134 1.45695 C 0.7594 0.51323 -1.45173 H 0.40432 0.0094 -2.32636 H 0.40274 1.52204 -1.45173 H 1.8294 0.51322 -1.44978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4713 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9998 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0001 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9999 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0001 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9999 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.0001 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.9999 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.9999 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.9999 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.0001 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -180.0 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 60.0 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 16 0 0.163399 -0.326797 0.000000 2 6 0 0.756712 -2.005005 0.000000 3 1 0 0.398445 -2.509967 0.872673 4 1 0 0.401635 -2.508839 -0.874627 5 1 0 1.826710 -2.005018 0.001954 6 6 0 0.754084 0.511355 1.454989 7 1 0 0.397431 1.520166 1.454988 8 1 0 0.395813 0.006393 2.327660 9 1 0 1.824082 0.511340 1.456946 10 6 0 0.759398 0.513234 -1.451734 11 1 0 0.404323 0.009400 -2.326362 12 1 0 0.402743 1.522044 -1.451734 13 1 0 1.829396 0.513220 -1.449778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.097411 3.830522 3.097414 7 H 2.362844 3.830522 4.071984 4.654030 4.071986 8 H 2.362844 3.097413 2.906726 4.071985 3.391482 9 H 2.362844 3.097412 3.391476 4.071985 2.906728 10 C 1.780000 2.906727 3.830522 3.097413 3.097412 11 H 2.362844 3.097412 4.071985 2.906728 3.391477 12 H 2.362844 3.830522 4.654030 4.071986 4.071984 13 H 2.362844 3.097413 4.071985 3.391481 2.906727 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.097413 3.830522 3.097414 0.000000 11 H 3.830522 4.071985 4.654030 4.071987 1.070000 12 H 3.097413 2.906727 4.071986 3.391481 1.070000 13 H 3.097414 3.391479 4.071986 2.906730 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0893326 6.0893287 3.5260902 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663187579 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 15466207 trying DSYEV. SCF Done: E(RB3LYP) = -517.671466561 A.U. after 12 cycles Convg = 0.4517D-08 -V/T = 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67245 -0.67245 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15017 -0.14215 -0.10110 -0.05647 Alpha virt. eigenvalues -- -0.05647 -0.04368 -0.02201 -0.02201 -0.00351 Alpha virt. eigenvalues -- -0.00351 0.01681 0.16888 0.17857 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23151 0.23152 0.37757 0.40822 Alpha virt. eigenvalues -- 0.40822 0.42744 0.48402 0.48402 0.55919 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60125 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70934 0.70934 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33571 1.43266 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86616 1.86867 Alpha virt. eigenvalues -- 1.90949 1.90949 1.94004 1.94025 1.94025 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18278 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24711 3.26170 3.26170 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959779 0.261874 -0.028456 -0.028456 -0.038585 0.261885 2 C 0.261874 5.142943 0.386606 0.386606 0.376298 -0.028361 3 H -0.028456 0.386606 0.450680 -0.013464 -0.020657 -0.000478 4 H -0.028456 0.386606 -0.013464 0.450680 -0.020657 0.001972 5 H -0.038585 0.376298 -0.020657 -0.020657 0.504022 -0.003578 6 C 0.261885 -0.028361 -0.000478 0.001972 -0.003578 5.142915 7 H -0.028457 0.001972 0.000019 -0.000041 -0.000046 0.386608 8 H -0.028458 -0.000478 0.001398 0.000019 -0.000382 0.386607 9 H -0.038587 -0.003578 -0.000382 -0.000046 0.003425 0.376295 10 C 0.261885 -0.028361 0.001972 -0.000478 -0.003578 -0.028368 11 H -0.028458 -0.000478 0.000019 0.001398 -0.000382 0.001972 12 H -0.028456 0.001972 -0.000041 0.000019 -0.000046 -0.000477 13 H -0.038587 -0.003578 -0.000046 -0.000382 0.003425 -0.003578 7 8 9 10 11 12 1 S -0.028457 -0.028458 -0.038587 0.261885 -0.028458 -0.028456 2 C 0.001972 -0.000478 -0.003578 -0.028361 -0.000478 0.001972 3 H 0.000019 0.001398 -0.000382 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000478 0.001398 0.000019 5 H -0.000046 -0.000382 0.003425 -0.003578 -0.000382 -0.000046 6 C 0.386608 0.386607 0.376295 -0.028368 0.001972 -0.000477 7 H 0.450684 -0.013466 -0.020656 -0.000477 0.000019 0.001398 8 H -0.013466 0.450689 -0.020657 0.001972 -0.000041 0.000019 9 H -0.020656 -0.020657 0.504022 -0.003578 -0.000046 -0.000382 10 C -0.000477 0.001972 -0.003578 5.142916 0.386607 0.386608 11 H 0.000019 -0.000041 -0.000046 0.386607 0.450688 -0.013466 12 H 0.001398 0.000019 -0.000382 0.386608 -0.013466 0.450684 13 H -0.000382 -0.000046 0.003425 0.376295 -0.020656 -0.020656 13 1 S -0.038587 2 C -0.003578 3 H -0.000046 4 H -0.000382 5 H 0.003425 6 C -0.003578 7 H -0.000382 8 H -0.000046 9 H 0.003425 10 C 0.376295 11 H -0.020656 12 H -0.020656 13 H 0.504022 Mulliken atomic charges: 1 1 S 0.541077 2 C -0.493436 3 H 0.222831 4 H 0.222830 5 H 0.200741 6 C -0.493413 7 H 0.222824 8 H 0.222823 9 H 0.200744 10 C -0.493414 11 H 0.222823 12 H 0.222825 13 H 0.200744 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541077 2 C 0.152965 6 C 0.152979 10 C 0.152978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 476.9965 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7326 Y= -1.5697 Z= 0.0054 Tot= 4.0493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6805 YY= -21.3520 ZZ= -21.8652 XY= -1.2197 XZ= -0.0136 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7146 YY= 2.6139 ZZ= 2.1008 XY= -1.2197 XZ= -0.0136 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.4206 YYY= 17.2381 ZZZ= -0.0453 XYY= -12.8607 XXY= 9.3730 XXZ= -0.0260 XZZ= -13.2592 YZZ= 11.1765 YYZ= -0.0250 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.2429 YYYY= -203.3568 ZZZZ= -194.6702 XXXY= 14.8428 XXXZ= 0.1229 YYYX= 8.2509 YYYZ= 0.0176 ZZZX= 0.0640 ZZZY= 0.0365 XXYY= -60.0736 XXZZ= -57.0102 YYZZ= -69.8598 XXYZ= -0.0084 YYXZ= 0.0128 ZZXY= 8.9510 N-N= 1.881663187579D+02 E-N=-1.588157456975D+03 KE= 5.154979004875D+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 16 -0.057555891 0.000012482 -0.000103670 2 6 0.019359102 0.005258669 0.000038605 3 1 -0.008576499 -0.003808749 0.013131824 4 1 -0.008528446 -0.003791109 -0.013168303 5 1 0.016969611 -0.003467987 0.000029582 6 6 0.019320132 -0.002656993 -0.004565323 7 1 -0.008552929 0.013280608 -0.003287014 8 1 -0.008574107 -0.009505110 0.009819632 9 1 0.016964425 0.001776686 0.003033891 10 6 0.019304119 -0.002662303 0.004631130 11 1 -0.008538576 -0.009492346 -0.009863281 12 1 -0.008565026 0.013276571 0.003272765 13 1 0.016974085 0.001779581 -0.002969839 ------------------------------------------------------------------- Cartesian Forces: Max 0.057555891 RMS 0.013378132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016975765 RMS 0.008531269 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 --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91324655D-02 EMin= 6.34862983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04502956 RMS(Int)= 0.00473104 Iteration 2 RMS(Cart)= 0.00761738 RMS(Int)= 0.00260399 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00260394 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01187 0.00000 0.04000 0.04000 3.40371 R2 3.36371 0.01182 0.00000 0.03983 0.03983 3.40354 R3 3.36371 0.01182 0.00000 0.03983 0.03983 3.40354 R4 2.02201 0.01538 0.00000 0.03930 0.03930 2.06131 R5 2.02201 0.01538 0.00000 0.03930 0.03930 2.06131 R6 2.02201 0.01696 0.00000 0.04332 0.04332 2.06533 R7 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R8 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06538 R10 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R11 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R12 2.02201 0.01697 0.00000 0.04337 0.04337 2.06537 A1 1.91063 -0.00359 0.00000 -0.07236 -0.08182 1.82881 A2 1.91063 -0.00359 0.00000 -0.07236 -0.08182 1.82881 A3 1.91063 -0.00366 0.00000 -0.07275 -0.08218 1.82845 A4 1.91063 -0.00712 0.00000 -0.04355 -0.04418 1.86646 A5 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86645 A6 1.91063 0.00831 0.00000 0.05401 0.05437 1.96501 A7 1.91063 0.00337 0.00000 0.00355 0.00164 1.91227 A8 1.91063 0.00128 0.00000 0.01478 0.01515 1.92579 A9 1.91063 0.00128 0.00000 0.01478 0.01516 1.92579 A10 1.91063 -0.00710 0.00000 -0.04345 -0.04407 1.86656 A11 1.91063 -0.00713 0.00000 -0.04361 -0.04423 1.86640 A12 1.91063 0.00832 0.00000 0.05404 0.05441 1.96504 A13 1.91063 0.00337 0.00000 0.00363 0.00172 1.91235 A14 1.91063 0.00125 0.00000 0.01457 0.01495 1.92558 A15 1.91063 0.00129 0.00000 0.01483 0.01520 1.92583 A16 1.91063 -0.00713 0.00000 -0.04361 -0.04423 1.86640 A17 1.91063 -0.00710 0.00000 -0.04345 -0.04407 1.86656 A18 1.91063 0.00832 0.00000 0.05404 0.05440 1.96504 A19 1.91063 0.00337 0.00000 0.00363 0.00172 1.91235 A20 1.91063 0.00129 0.00000 0.01482 0.01520 1.92583 A21 1.91063 0.00125 0.00000 0.01457 0.01495 1.92558 D1 1.04719 0.00674 0.00000 0.11338 0.11071 1.15791 D2 3.14159 0.00214 0.00000 0.06438 0.06366 -3.07793 D3 -1.04720 0.00444 0.00000 0.08888 0.08719 -0.96001 D4 3.14159 -0.00214 0.00000 -0.06434 -0.06363 3.07796 D5 -1.04720 -0.00674 0.00000 -0.11334 -0.11068 -1.15788 D6 1.04720 -0.00444 0.00000 -0.08884 -0.08715 0.96004 D7 3.14159 -0.00212 0.00000 -0.06390 -0.06317 3.07843 D8 -1.04720 -0.00670 0.00000 -0.11277 -0.11009 -1.15729 D9 1.04720 -0.00440 0.00000 -0.08823 -0.08652 0.96067 D10 1.04720 0.00672 0.00000 0.11359 0.11091 1.15811 D11 3.14159 0.00213 0.00000 0.06472 0.06399 -3.07761 D12 -1.04720 0.00444 0.00000 0.08926 0.08755 -0.95964 D13 1.04720 0.00670 0.00000 0.11278 0.11011 1.15730 D14 -3.14159 0.00212 0.00000 0.06391 0.06318 -3.07841 D15 -1.04720 0.00440 0.00000 0.08824 0.08654 -0.96066 D16 3.14159 -0.00213 0.00000 -0.06470 -0.06397 3.07762 D17 -1.04720 -0.00672 0.00000 -0.11357 -0.11090 -1.15810 D18 1.04720 -0.00444 0.00000 -0.08924 -0.08754 0.95966 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.008531 0.000300 NO Maximum Displacement 0.234578 0.001800 NO RMS Displacement 0.050453 0.001200 NO Predicted change in Energy=-1.092893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.039266 -0.326870 -0.000224 2 6 0 0.766960 -1.974493 0.000040 3 1 0 0.397156 -2.485123 0.890173 4 1 0 0.400433 -2.483956 -0.892116 5 1 0 1.859626 -1.950791 0.002067 6 6 0 0.764569 0.496096 1.428248 7 1 0 0.396245 1.522800 1.424621 8 1 0 0.395251 -0.021424 2.314564 9 1 0 1.857295 0.484668 1.409322 10 6 0 0.769783 0.497937 -1.424976 11 1 0 0.403697 -0.018429 -2.313304 12 1 0 0.401458 1.524642 -1.421365 13 1 0 1.862431 0.486466 -1.402078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801166 0.000000 3 H 2.361980 1.090796 0.000000 4 H 2.361976 1.090796 1.782293 0.000000 5 H 2.439434 1.092925 1.792502 1.792505 0.000000 6 C 1.801075 2.853698 3.051587 3.794389 3.036510 7 H 2.361970 3.794459 4.043400 4.628324 4.028769 8 H 2.361836 3.051175 2.845823 4.043128 3.348805 9 H 2.439395 3.036837 3.349803 4.028870 2.812798 10 C 1.801078 2.853697 3.794393 3.051564 3.036524 11 H 2.361839 3.051181 4.043129 2.845805 3.348835 12 H 2.361974 3.794460 4.628331 4.043385 4.028778 13 H 2.439393 3.036825 4.028869 3.349761 2.812801 6 7 8 9 10 6 C 0.000000 7 H 1.090779 0.000000 8 H 1.090770 1.782310 0.000000 9 H 1.092949 1.792379 1.792530 0.000000 10 C 2.853230 3.051243 3.793965 3.035804 0.000000 11 H 3.793965 4.043207 4.627876 4.027902 1.090770 12 H 3.051238 2.845992 4.043207 3.348701 1.090779 13 H 3.035809 3.348719 4.027902 2.811405 1.092948 11 12 13 11 H 0.000000 12 H 1.782310 0.000000 13 H 1.792528 1.792379 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): 5.9966615 5.9946134 3.6453928 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9324207436 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682324367 A.U. after 11 cycles Convg = 0.3056D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010192340 -0.000005988 -0.000017197 2 6 0.005635179 -0.005200614 0.000006461 3 1 -0.000809003 -0.000934538 0.000120080 4 1 -0.000808075 -0.000934197 -0.000124605 5 1 -0.000638977 0.002121068 -0.000000137 6 6 0.005639563 0.002608567 0.004576746 7 1 -0.000835096 0.000576592 0.000747421 8 1 -0.000807614 0.000354180 0.000869849 9 1 -0.000599477 -0.001065202 -0.001783404 10 6 0.005655486 0.002614534 -0.004553426 11 1 -0.000804340 0.000355444 -0.000872132 12 1 -0.000832500 0.000577753 -0.000749682 13 1 -0.000602807 -0.001067596 0.001780026 ------------------------------------------------------------------- Cartesian Forces: Max 0.010192340 RMS 0.002798251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005998079 RMS 0.001876823 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= -1.09D-02 DEPred=-1.09D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3579D+00 Trust test= 9.93D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04169 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07972 Eigenvalues --- 0.14275 0.14280 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17990 0.25670 0.27758 0.27758 0.37023 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38505 RFO step: Lambda=-1.08934556D-03 EMin= 6.34863025D-03 Quartic linear search produced a step of 0.10825. Iteration 1 RMS(Cart)= 0.02909338 RMS(Int)= 0.00088354 Iteration 2 RMS(Cart)= 0.00112227 RMS(Int)= 0.00055561 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00055561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40371 0.00589 0.00433 0.02077 0.02510 3.42881 R2 3.40354 0.00600 0.00431 0.02120 0.02551 3.42905 R3 3.40354 0.00600 0.00431 0.02120 0.02551 3.42906 R4 2.06131 0.00081 0.00425 0.00003 0.00428 2.06559 R5 2.06131 0.00081 0.00425 0.00003 0.00428 2.06559 R6 2.06533 -0.00059 0.00469 -0.00435 0.00034 2.06567 R7 2.06127 0.00082 0.00425 0.00006 0.00432 2.06559 R8 2.06126 0.00081 0.00425 0.00004 0.00428 2.06554 R9 2.06538 -0.00056 0.00469 -0.00425 0.00044 2.06582 R10 2.06126 0.00081 0.00425 0.00004 0.00428 2.06554 R11 2.06127 0.00082 0.00425 0.00006 0.00432 2.06559 R12 2.06537 -0.00055 0.00469 -0.00424 0.00045 2.06583 A1 1.82881 -0.00115 -0.00886 -0.01819 -0.02908 1.79973 A2 1.82881 -0.00115 -0.00886 -0.01820 -0.02910 1.79971 A3 1.82845 -0.00100 -0.00890 -0.01704 -0.02800 1.80046 A4 1.86646 0.00089 -0.00478 0.00911 0.00426 1.87071 A5 1.86645 0.00089 -0.00478 0.00911 0.00426 1.87071 A6 1.96501 -0.00327 0.00589 -0.02608 -0.02015 1.94486 A7 1.91227 -0.00085 0.00018 -0.00587 -0.00590 1.90637 A8 1.92579 0.00116 0.00164 0.00695 0.00863 1.93442 A9 1.92579 0.00116 0.00164 0.00694 0.00863 1.93442 A10 1.86656 0.00087 -0.00477 0.00897 0.00413 1.87069 A11 1.86640 0.00087 -0.00479 0.00887 0.00402 1.87042 A12 1.96504 -0.00319 0.00589 -0.02549 -0.01956 1.94548 A13 1.91235 -0.00085 0.00019 -0.00600 -0.00603 1.90633 A14 1.92558 0.00116 0.00162 0.00714 0.00880 1.93438 A15 1.92583 0.00113 0.00165 0.00665 0.00835 1.93418 A16 1.86640 0.00087 -0.00479 0.00887 0.00401 1.87041 A17 1.86656 0.00087 -0.00477 0.00897 0.00413 1.87070 A18 1.96504 -0.00319 0.00589 -0.02549 -0.01956 1.94548 A19 1.91235 -0.00085 0.00019 -0.00601 -0.00603 1.90632 A20 1.92583 0.00113 0.00165 0.00665 0.00835 1.93418 A21 1.92558 0.00116 0.00162 0.00714 0.00881 1.93439 D1 1.15791 0.00103 0.01198 0.01508 0.02654 1.18445 D2 -3.07793 0.00094 0.00689 0.01738 0.02398 -3.05396 D3 -0.96001 0.00098 0.00944 0.01622 0.02526 -0.93475 D4 3.07796 -0.00094 -0.00689 -0.01740 -0.02399 3.05397 D5 -1.15788 -0.00103 -0.01198 -0.01509 -0.02656 -1.18444 D6 0.96004 -0.00098 -0.00943 -0.01625 -0.02528 0.93476 D7 3.07843 -0.00097 -0.00684 -0.01809 -0.02464 3.05379 D8 -1.15729 -0.00109 -0.01192 -0.01612 -0.02753 -1.18482 D9 0.96067 -0.00105 -0.00937 -0.01743 -0.02640 0.93427 D10 1.15811 0.00110 0.01201 0.01522 0.02672 1.18483 D11 -3.07761 0.00098 0.00693 0.01719 0.02383 -3.05378 D12 -0.95964 0.00102 0.00948 0.01587 0.02496 -0.93469 D13 1.15730 0.00109 0.01192 0.01611 0.02753 1.18483 D14 -3.07841 0.00097 0.00684 0.01807 0.02463 -3.05379 D15 -0.96066 0.00105 0.00937 0.01743 0.02640 -0.93426 D16 3.07762 -0.00098 -0.00692 -0.01719 -0.02382 3.05380 D17 -1.15810 -0.00110 -0.01200 -0.01523 -0.02672 -1.18482 D18 0.95966 -0.00102 -0.00948 -0.01587 -0.02495 0.93471 Item Value Threshold Converged? Maximum Force 0.005998 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.105500 0.001800 NO RMS Displacement 0.029699 0.001200 NO Predicted change in Energy=-6.783000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.008899 -0.326526 -0.000307 2 6 0 0.764974 -1.967667 0.000035 3 1 0 0.408671 -2.492533 0.890173 4 1 0 0.411928 -2.491360 -0.892089 5 1 0 1.855655 -1.894962 0.002076 6 6 0 0.762361 0.492741 1.423294 7 1 0 0.407752 1.526647 1.432007 8 1 0 0.405573 -0.017696 2.321562 9 1 0 1.853285 0.456402 1.363145 10 6 0 0.767563 0.494568 -1.420028 11 1 0 0.414046 -0.014706 -2.320247 12 1 0 0.412999 1.528491 -1.428704 13 1 0 1.858262 0.458128 -1.355946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814448 0.000000 3 H 2.378845 1.093061 0.000000 4 H 2.378839 1.093061 1.782266 0.000000 5 H 2.436506 1.093103 1.799881 1.799880 0.000000 6 C 1.814574 2.842407 3.053060 3.793239 2.986014 7 H 2.378944 3.793202 4.055539 4.641748 3.981022 8 H 2.378705 3.053038 2.858969 4.055442 3.317663 9 H 2.437151 2.986402 3.317654 3.981569 2.716879 10 C 1.814579 2.842391 3.793232 3.053025 2.985997 11 H 2.378705 3.053018 4.055423 2.858926 3.317648 12 H 2.378950 3.793191 4.641750 4.055509 3.981007 13 H 2.437156 2.986376 3.981553 3.317608 2.716848 6 7 8 9 10 6 C 0.000000 7 H 1.093062 0.000000 8 H 1.093037 1.782220 0.000000 9 H 1.093185 1.799925 1.799779 0.000000 10 C 2.843327 3.054301 3.793804 2.987691 0.000000 11 H 3.793801 4.056504 4.641818 3.982553 1.093037 12 H 3.054296 2.860717 4.056507 3.319370 1.093063 13 H 2.987704 3.319397 3.982560 2.719096 1.093188 11 12 13 11 H 0.000000 12 H 1.782219 0.000000 13 H 1.799780 1.799932 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): 5.9428589 5.9388266 3.6735633 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3278746306 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683159197 A.U. after 10 cycles Convg = 0.3498D-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 16 -0.001560916 -0.000024443 -0.000002893 2 6 0.001131910 -0.003709790 -0.000000047 3 1 0.000233059 0.000293430 -0.000733093 4 1 0.000230111 0.000292733 0.000733851 5 1 -0.001122137 0.000970769 -0.000001400 6 6 0.001198626 0.001902832 0.003246174 7 1 0.000227373 -0.000782323 0.000112416 8 1 0.000220038 0.000471703 -0.000626183 9 1 -0.001105196 -0.000506275 -0.000888527 10 6 0.001210904 0.001907607 -0.003240029 11 1 0.000218415 0.000470986 0.000627568 12 1 0.000228108 -0.000782024 -0.000112761 13 1 -0.001110295 -0.000505205 0.000884924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709790 RMS 0.001234681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002162577 RMS 0.000805029 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.35D-04 DEPred=-6.78D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0375D-01 Trust test= 1.23D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04270 0.07335 Eigenvalues --- 0.07335 0.07339 0.07894 0.07894 0.08129 Eigenvalues --- 0.13710 0.13719 0.14641 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16759 0.23649 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.40320 RFO step: Lambda=-9.46004319D-05 EMin= 6.34862961D-03 Quartic linear search produced a step of 0.32546. Iteration 1 RMS(Cart)= 0.01111893 RMS(Int)= 0.00014847 Iteration 2 RMS(Cart)= 0.00011536 RMS(Int)= 0.00010176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42881 0.00216 0.00817 0.00424 0.01241 3.44122 R2 3.42905 0.00216 0.00830 0.00411 0.01241 3.44146 R3 3.42906 0.00216 0.00830 0.00411 0.01242 3.44148 R4 2.06559 -0.00082 0.00139 -0.00294 -0.00155 2.06403 R5 2.06559 -0.00082 0.00139 -0.00294 -0.00155 2.06403 R6 2.06567 -0.00105 0.00011 -0.00258 -0.00247 2.06319 R7 2.06559 -0.00081 0.00140 -0.00294 -0.00153 2.06405 R8 2.06554 -0.00081 0.00139 -0.00291 -0.00152 2.06402 R9 2.06582 -0.00104 0.00014 -0.00259 -0.00244 2.06338 R10 2.06554 -0.00081 0.00139 -0.00291 -0.00152 2.06402 R11 2.06559 -0.00081 0.00140 -0.00294 -0.00154 2.06405 R12 2.06583 -0.00104 0.00015 -0.00259 -0.00245 2.06338 A1 1.79973 -0.00010 -0.00947 0.00297 -0.00687 1.79286 A2 1.79971 -0.00010 -0.00947 0.00300 -0.00685 1.79287 A3 1.80046 -0.00015 -0.00911 0.00221 -0.00728 1.79318 A4 1.87071 0.00040 0.00139 0.00121 0.00259 1.87330 A5 1.87071 0.00040 0.00139 0.00121 0.00259 1.87329 A6 1.94486 -0.00168 -0.00656 -0.00733 -0.01389 1.93097 A7 1.90637 -0.00009 -0.00192 0.00268 0.00075 1.90712 A8 1.93442 0.00049 0.00281 0.00118 0.00399 1.93841 A9 1.93442 0.00049 0.00281 0.00119 0.00399 1.93841 A10 1.87069 0.00039 0.00135 0.00120 0.00254 1.87324 A11 1.87042 0.00036 0.00131 0.00098 0.00228 1.87270 A12 1.94548 -0.00173 -0.00637 -0.00788 -0.01425 1.93124 A13 1.90633 -0.00007 -0.00196 0.00280 0.00083 1.90716 A14 1.93438 0.00053 0.00287 0.00142 0.00429 1.93867 A15 1.93418 0.00053 0.00272 0.00159 0.00430 1.93848 A16 1.87041 0.00036 0.00131 0.00099 0.00229 1.87270 A17 1.87070 0.00039 0.00135 0.00120 0.00254 1.87324 A18 1.94548 -0.00173 -0.00636 -0.00788 -0.01425 1.93124 A19 1.90632 -0.00007 -0.00196 0.00280 0.00083 1.90716 A20 1.93418 0.00053 0.00272 0.00159 0.00431 1.93848 A21 1.93439 0.00052 0.00287 0.00141 0.00427 1.93866 D1 1.18445 -0.00004 0.00864 -0.00430 0.00426 1.18871 D2 -3.05396 0.00026 0.00780 0.00004 0.00777 -3.04619 D3 -0.93475 0.00011 0.00822 -0.00213 0.00601 -0.92874 D4 3.05397 -0.00026 -0.00781 -0.00004 -0.00778 3.04619 D5 -1.18444 0.00004 -0.00864 0.00430 -0.00427 -1.18871 D6 0.93476 -0.00011 -0.00823 0.00213 -0.00602 0.92874 D7 3.05379 -0.00023 -0.00802 0.00172 -0.00623 3.04756 D8 -1.18482 0.00006 -0.00896 0.00608 -0.00281 -1.18763 D9 0.93427 -0.00009 -0.00859 0.00393 -0.00459 0.92968 D10 1.18483 -0.00005 0.00870 -0.00314 0.00548 1.19031 D11 -3.05378 0.00025 0.00776 0.00122 0.00890 -3.04488 D12 -0.93469 0.00010 0.00812 -0.00093 0.00712 -0.92757 D13 1.18483 -0.00006 0.00896 -0.00625 0.00264 1.18746 D14 -3.05379 0.00023 0.00801 -0.00188 0.00606 -3.04772 D15 -0.93426 0.00009 0.00859 -0.00411 0.00441 -0.92985 D16 3.05380 -0.00025 -0.00775 -0.00141 -0.00909 3.04471 D17 -1.18482 0.00004 -0.00870 0.00296 -0.00566 -1.19048 D18 0.93471 -0.00010 -0.00812 0.00073 -0.00732 0.92739 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.037152 0.001800 NO RMS Displacement 0.011147 0.001200 NO Predicted change in Energy=-1.034627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.022580 -0.326414 -0.000331 2 6 0 0.763290 -1.969124 0.000032 3 1 0 0.413164 -2.497140 0.889751 4 1 0 0.416403 -2.495972 -0.891647 5 1 0 1.851045 -1.875303 0.002072 6 6 0 0.761370 0.493575 1.424312 7 1 0 0.412091 1.528398 1.436764 8 1 0 0.411734 -0.015778 2.325029 9 1 0 1.849360 0.447289 1.344531 10 6 0 0.766547 0.495432 -1.421049 11 1 0 0.420325 -0.012857 -2.323683 12 1 0 0.417182 1.530226 -1.433528 13 1 0 1.854239 0.449192 -1.337281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821013 0.000000 3 H 2.386246 1.092240 0.000000 4 H 2.386238 1.092240 1.781401 0.000000 5 H 2.430953 1.091796 1.800599 1.800600 0.000000 6 C 1.821144 2.844902 3.058002 3.797375 2.970141 7 H 2.386317 3.797395 4.062534 4.649416 3.964103 8 H 2.385879 3.056921 2.866563 4.061820 3.305386 9 H 2.431343 2.970906 3.307438 3.964422 2.682654 10 C 1.821150 2.844911 3.797388 3.058000 2.970150 11 H 2.385885 3.056837 4.061757 2.866461 3.305268 12 H 2.386327 3.797412 4.649443 4.062500 3.964157 13 H 2.431347 2.970998 3.964497 3.307560 2.682751 6 7 8 9 10 6 C 0.000000 7 H 1.092250 0.000000 8 H 1.092234 1.781430 0.000000 9 H 1.091893 1.800846 1.800715 0.000000 10 C 2.845366 3.059371 3.797410 2.970393 0.000000 11 H 3.797400 4.064050 4.648720 3.963543 1.092234 12 H 3.059471 2.870297 4.064100 3.307794 1.092250 13 H 2.970308 3.307537 3.963525 2.681817 1.091893 11 12 13 11 H 0.000000 12 H 1.781430 0.000000 13 H 1.800719 1.800842 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): 5.9147869 5.9128611 3.6713484 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0213438150 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273216 A.U. after 9 cycles Convg = 0.6991D-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 16 -0.000293391 -0.000007241 -0.000000070 2 6 0.000079875 -0.001095932 -0.000001556 3 1 0.000134204 0.000331244 -0.000225866 4 1 0.000133482 0.000330578 0.000226562 5 1 -0.000283198 0.000066565 -0.000000598 6 6 0.000103057 0.000543839 0.000971578 7 1 0.000152019 -0.000365613 -0.000167450 8 1 0.000157289 0.000045368 -0.000390940 9 1 -0.000297884 -0.000036723 -0.000081760 10 6 0.000106636 0.000544987 -0.000970923 11 1 0.000156596 0.000044939 0.000391736 12 1 0.000150724 -0.000365694 0.000168124 13 1 -0.000299408 -0.000036317 0.000081161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095932 RMS 0.000363752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395951 RMS 0.000196050 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-04 DEPred=-1.03D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 4.55D-02 DXNew= 8.4853D-01 1.3660D-01 Trust test= 1.10D+00 RLast= 4.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00634 0.00635 0.00635 0.04327 0.07427 Eigenvalues --- 0.07427 0.07427 0.07882 0.07884 0.07974 Eigenvalues --- 0.13460 0.13585 0.13607 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17719 0.22761 0.27758 0.27758 0.37107 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.08104879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14048 -0.14048 Iteration 1 RMS(Cart)= 0.00113614 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44122 0.00037 0.00174 0.00053 0.00227 3.44349 R2 3.44146 0.00039 0.00174 0.00060 0.00234 3.44381 R3 3.44148 0.00039 0.00174 0.00060 0.00234 3.44382 R4 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06294 R5 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06294 R6 2.06319 -0.00027 -0.00035 -0.00047 -0.00082 2.06238 R7 2.06405 -0.00040 -0.00022 -0.00090 -0.00112 2.06294 R8 2.06402 -0.00039 -0.00021 -0.00090 -0.00111 2.06291 R9 2.06338 -0.00029 -0.00034 -0.00054 -0.00088 2.06250 R10 2.06402 -0.00039 -0.00021 -0.00090 -0.00111 2.06291 R11 2.06405 -0.00040 -0.00022 -0.00090 -0.00112 2.06294 R12 2.06338 -0.00029 -0.00034 -0.00054 -0.00088 2.06250 A1 1.79286 0.00004 -0.00096 0.00084 -0.00013 1.79273 A2 1.79287 0.00004 -0.00096 0.00084 -0.00013 1.79273 A3 1.79318 0.00001 -0.00102 0.00067 -0.00036 1.79281 A4 1.87330 -0.00013 0.00036 -0.00111 -0.00074 1.87256 A5 1.87329 -0.00013 0.00036 -0.00110 -0.00074 1.87256 A6 1.93097 -0.00012 -0.00195 0.00031 -0.00164 1.92933 A7 1.90712 0.00021 0.00011 0.00185 0.00195 1.90907 A8 1.93841 0.00008 0.00056 0.00000 0.00056 1.93897 A9 1.93841 0.00008 0.00056 0.00000 0.00056 1.93897 A10 1.87324 -0.00012 0.00036 -0.00107 -0.00071 1.87252 A11 1.87270 -0.00009 0.00032 -0.00078 -0.00046 1.87224 A12 1.93124 -0.00015 -0.00200 0.00008 -0.00192 1.92931 A13 1.90716 0.00020 0.00012 0.00182 0.00194 1.90910 A14 1.93867 0.00008 0.00060 -0.00009 0.00051 1.93918 A15 1.93848 0.00008 0.00060 0.00000 0.00060 1.93908 A16 1.87270 -0.00009 0.00032 -0.00077 -0.00045 1.87225 A17 1.87324 -0.00012 0.00036 -0.00107 -0.00072 1.87252 A18 1.93124 -0.00015 -0.00200 0.00007 -0.00193 1.92931 A19 1.90716 0.00020 0.00012 0.00183 0.00194 1.90910 A20 1.93848 0.00008 0.00060 0.00000 0.00060 1.93909 A21 1.93866 0.00008 0.00060 -0.00009 0.00051 1.93917 D1 1.18871 -0.00007 0.00060 -0.00113 -0.00053 1.18818 D2 -3.04619 0.00004 0.00109 -0.00010 0.00099 -3.04520 D3 -0.92874 -0.00002 0.00084 -0.00061 0.00023 -0.92851 D4 3.04619 -0.00004 -0.00109 0.00009 -0.00100 3.04520 D5 -1.18871 0.00007 -0.00060 0.00112 0.00052 -1.18819 D6 0.92874 0.00002 -0.00085 0.00061 -0.00024 0.92851 D7 3.04756 -0.00003 -0.00088 0.00086 -0.00001 3.04755 D8 -1.18763 0.00009 -0.00039 0.00204 0.00165 -1.18598 D9 0.92968 0.00004 -0.00064 0.00160 0.00096 0.93063 D10 1.19031 -0.00008 0.00077 -0.00049 0.00028 1.19059 D11 -3.04488 0.00004 0.00125 0.00069 0.00194 -3.04294 D12 -0.92757 -0.00001 0.00100 0.00025 0.00125 -0.92632 D13 1.18746 -0.00009 0.00037 -0.00213 -0.00176 1.18570 D14 -3.04772 0.00003 0.00085 -0.00094 -0.00009 -3.04782 D15 -0.92985 -0.00004 0.00062 -0.00169 -0.00107 -0.93092 D16 3.04471 -0.00004 -0.00128 -0.00078 -0.00205 3.04266 D17 -1.19048 0.00008 -0.00080 0.00041 -0.00038 -1.19086 D18 0.92739 0.00001 -0.00103 -0.00033 -0.00136 0.92604 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000196 0.000300 YES Maximum Displacement 0.003475 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-4.615775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.023436 -0.326403 -0.000329 2 6 0 0.762958 -1.970194 0.000023 3 1 0 0.413192 -2.496995 0.889891 4 1 0 0.416415 -2.495832 -0.891792 5 1 0 1.850127 -1.874618 0.002054 6 6 0 0.761482 0.494087 1.425077 7 1 0 0.412056 1.528244 1.436970 8 1 0 0.413281 -0.016361 2.325018 9 1 0 1.848805 0.447543 1.342745 10 6 0 0.766646 0.495954 -1.421807 11 1 0 0.421940 -0.013497 -2.323657 12 1 0 0.417043 1.530049 -1.433779 13 1 0 1.853660 0.449548 -1.335441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822214 0.000000 3 H 2.386337 1.091660 0.000000 4 H 2.386335 1.091660 1.781686 0.000000 5 H 2.430476 1.091364 1.800108 1.800110 0.000000 6 C 1.822384 2.846658 3.058481 3.798233 2.970001 7 H 2.386461 3.798291 4.062246 4.649337 3.963142 8 H 2.386228 3.057014 2.865856 4.061484 3.303605 9 H 2.430664 2.971097 3.307018 3.963376 2.681396 10 C 1.822389 2.846665 3.798239 3.058490 2.970004 11 H 2.386236 3.056868 4.061370 2.865703 3.303395 12 H 2.386465 3.798309 4.649359 4.062200 3.963219 13 H 2.430661 2.971236 3.963479 3.307229 2.681539 6 7 8 9 10 6 C 0.000000 7 H 1.091659 0.000000 8 H 1.091647 1.781694 0.000000 9 H 1.091429 1.800289 1.800221 0.000000 10 C 2.846890 3.060060 3.798161 2.969202 0.000000 11 H 3.798149 4.064404 4.648683 3.961187 1.091647 12 H 3.060215 2.870754 4.064474 3.306183 1.091659 13 H 2.969057 3.305764 3.961152 2.678192 1.091426 11 12 13 11 H 0.000000 12 H 1.781696 0.000000 13 H 1.800222 1.800284 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): 5.9094421 5.9085020 3.6686285 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9675203226 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065911. SCF Done: E(RB3LYP) = -517.683278555 A.U. after 7 cycles Convg = 0.2856D-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 16 -0.000098144 -0.000004207 0.000000022 2 6 -0.000027987 -0.000204926 -0.000000478 3 1 0.000012908 0.000069565 0.000002872 4 1 0.000012721 0.000069824 -0.000002960 5 1 0.000001961 -0.000020614 -0.000000197 6 6 -0.000013291 0.000103574 0.000183228 7 1 0.000025557 -0.000030282 -0.000059346 8 1 0.000026399 -0.000034705 -0.000059026 9 1 0.000010751 0.000005858 0.000009623 10 6 -0.000013075 0.000104610 -0.000182973 11 1 0.000026476 -0.000034648 0.000059214 12 1 0.000024979 -0.000030291 0.000059461 13 1 0.000010744 0.000006242 -0.000009438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204926 RMS 0.000066686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094342 RMS 0.000039266 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.34D-06 DEPred=-4.62D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 8.59D-03 DXNew= 8.4853D-01 2.5777D-02 Trust test= 1.16D+00 RLast= 8.59D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00629 0.00635 0.00635 0.04377 0.07434 Eigenvalues --- 0.07445 0.07445 0.07497 0.07889 0.07889 Eigenvalues --- 0.12682 0.13580 0.13606 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.17914 0.21538 0.27758 0.27758 0.36729 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.08108230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30716 -0.34492 0.03776 Iteration 1 RMS(Cart)= 0.00064180 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44349 0.00009 0.00023 0.00032 0.00055 3.44404 R2 3.44381 0.00009 0.00025 0.00033 0.00058 3.44439 R3 3.44382 0.00009 0.00025 0.00033 0.00058 3.44440 R4 2.06294 -0.00004 -0.00028 0.00012 -0.00015 2.06278 R5 2.06294 -0.00004 -0.00028 0.00012 -0.00015 2.06278 R6 2.06238 0.00001 -0.00016 0.00014 -0.00002 2.06236 R7 2.06294 -0.00004 -0.00029 0.00013 -0.00015 2.06278 R8 2.06291 -0.00004 -0.00028 0.00012 -0.00016 2.06275 R9 2.06250 0.00001 -0.00018 0.00016 -0.00002 2.06249 R10 2.06291 -0.00004 -0.00028 0.00012 -0.00017 2.06275 R11 2.06294 -0.00004 -0.00029 0.00013 -0.00015 2.06278 R12 2.06250 0.00001 -0.00018 0.00016 -0.00002 2.06248 A1 1.79273 0.00002 0.00022 0.00016 0.00038 1.79311 A2 1.79273 0.00002 0.00022 0.00016 0.00038 1.79312 A3 1.79281 0.00001 0.00016 0.00007 0.00024 1.79305 A4 1.87256 -0.00006 -0.00033 -0.00008 -0.00041 1.87215 A5 1.87256 -0.00006 -0.00032 -0.00009 -0.00041 1.87215 A6 1.92933 0.00004 0.00002 0.00007 0.00009 1.92941 A7 1.90907 0.00007 0.00057 0.00016 0.00074 1.90980 A8 1.93897 0.00000 0.00002 -0.00003 -0.00001 1.93896 A9 1.93897 0.00000 0.00002 -0.00003 -0.00001 1.93896 A10 1.87252 -0.00006 -0.00031 -0.00009 -0.00041 1.87212 A11 1.87224 -0.00005 -0.00023 -0.00013 -0.00036 1.87188 A12 1.92931 0.00003 -0.00005 0.00007 0.00002 1.92933 A13 1.90910 0.00007 0.00056 0.00018 0.00075 1.90984 A14 1.93918 0.00000 -0.00001 -0.00001 -0.00001 1.93916 A15 1.93908 0.00000 0.00002 -0.00003 0.00000 1.93908 A16 1.87225 -0.00005 -0.00023 -0.00013 -0.00036 1.87189 A17 1.87252 -0.00006 -0.00032 -0.00009 -0.00041 1.87212 A18 1.92931 0.00003 -0.00005 0.00007 0.00002 1.92933 A19 1.90910 0.00007 0.00057 0.00018 0.00075 1.90985 A20 1.93909 0.00000 0.00002 -0.00003 -0.00001 1.93908 A21 1.93917 0.00000 -0.00001 -0.00001 -0.00001 1.93916 D1 1.18818 -0.00002 -0.00032 -0.00015 -0.00047 1.18771 D2 -3.04520 0.00000 0.00001 -0.00005 -0.00004 -3.04524 D3 -0.92851 -0.00001 -0.00016 -0.00010 -0.00025 -0.92877 D4 3.04520 0.00000 -0.00001 0.00003 0.00002 3.04521 D5 -1.18819 0.00002 0.00032 0.00013 0.00045 -1.18773 D6 0.92851 0.00001 0.00015 0.00008 0.00023 0.92874 D7 3.04755 0.00001 0.00023 0.00042 0.00065 3.04819 D8 -1.18598 0.00003 0.00061 0.00052 0.00113 -1.18485 D9 0.93063 0.00002 0.00047 0.00044 0.00091 0.93154 D10 1.19059 -0.00003 -0.00012 0.00017 0.00005 1.19064 D11 -3.04294 0.00000 0.00026 0.00027 0.00053 -3.04241 D12 -0.92632 -0.00001 0.00011 0.00020 0.00031 -0.92601 D13 1.18570 -0.00003 -0.00064 -0.00056 -0.00120 1.18450 D14 -3.04782 -0.00001 -0.00026 -0.00047 -0.00073 -3.04854 D15 -0.93092 -0.00002 -0.00049 -0.00049 -0.00098 -0.93190 D16 3.04266 0.00000 -0.00029 -0.00032 -0.00061 3.04205 D17 -1.19086 0.00003 0.00010 -0.00022 -0.00013 -1.19099 D18 0.92604 0.00001 -0.00014 -0.00024 -0.00039 0.92565 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.970090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.023058 -0.326380 -0.000326 2 6 0 0.762817 -1.970741 0.000019 3 1 0 0.412810 -2.496925 0.890057 4 1 0 0.416012 -2.495764 -0.891957 5 1 0 1.850022 -1.875685 0.002036 6 6 0 0.761628 0.494362 1.425457 7 1 0 0.411626 1.528241 1.437082 8 1 0 0.413749 -0.016824 2.324997 9 1 0 1.848965 0.448445 1.343068 10 6 0 0.766785 0.496237 -1.422181 11 1 0 0.422457 -0.013997 -2.323626 12 1 0 0.416545 1.530034 -1.433927 13 1 0 1.853813 0.450522 -1.335726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822505 0.000000 3 H 2.386217 1.091578 0.000000 4 H 2.386213 1.091578 1.782017 0.000000 5 H 2.430798 1.091354 1.800027 1.800029 0.000000 6 C 1.822692 2.847562 3.058779 3.798777 2.971170 7 H 2.386359 3.798864 4.062167 4.649414 3.964221 8 H 2.386158 3.056987 2.865303 4.061273 3.303694 9 H 2.430952 2.972534 3.308015 3.964474 2.683272 10 C 1.822697 2.847569 3.798784 3.058799 2.971163 11 H 2.386166 3.056799 4.061131 2.865115 3.303412 12 H 2.386364 3.798886 4.649442 4.062115 3.964311 13 H 2.430950 2.972710 3.964599 3.308294 2.683443 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091560 1.782028 0.000000 9 H 1.091420 1.800206 1.800140 0.000000 10 C 2.847643 3.060483 3.798580 2.969848 0.000000 11 H 3.798564 4.064669 4.648632 3.961492 1.091560 12 H 3.060681 2.871013 4.064761 3.306563 1.091578 13 H 2.969667 3.306032 3.961451 2.678800 1.091418 11 12 13 11 H 0.000000 12 H 1.782030 0.000000 13 H 1.800140 1.800202 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): 5.9075199 5.9072094 3.6668695 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9444707670 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065911. SCF Done: E(RB3LYP) = -517.683278906 A.U. after 6 cycles Convg = 0.3783D-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 16 -0.000028311 0.000004687 0.000000161 2 6 -0.000001912 -0.000001983 -0.000000342 3 1 -0.000012319 0.000004771 0.000010835 4 1 -0.000012408 0.000004867 -0.000011158 5 1 0.000007397 -0.000010116 -0.000000186 6 6 0.000008379 0.000001724 0.000006098 7 1 0.000000605 0.000008027 -0.000007916 8 1 -0.000001488 -0.000010144 0.000003419 9 1 0.000016425 -0.000001250 0.000004112 10 6 0.000008340 0.000002217 -0.000005827 11 1 -0.000001431 -0.000009963 -0.000003409 12 1 0.000000264 0.000008102 0.000008178 13 1 0.000016458 -0.000000937 -0.000003966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028311 RMS 0.000008573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015089 RMS 0.000007459 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.51D-07 DEPred=-2.97D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.32D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00610 0.00635 0.00635 0.04216 0.07447 Eigenvalues --- 0.07447 0.07448 0.07536 0.07892 0.07892 Eigenvalues --- 0.12245 0.13585 0.13605 0.15714 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16029 0.21396 0.27758 0.27758 0.37162 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.39944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22220 -0.26747 0.04706 -0.00179 Iteration 1 RMS(Cart)= 0.00017790 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44404 0.00000 0.00004 0.00000 0.00004 3.44408 R2 3.44439 0.00001 0.00005 0.00001 0.00006 3.44445 R3 3.44440 0.00001 0.00005 0.00001 0.00006 3.44446 R4 2.06278 0.00001 0.00001 0.00001 0.00002 2.06280 R5 2.06278 0.00001 0.00001 0.00001 0.00002 2.06280 R6 2.06236 0.00001 0.00003 0.00000 0.00003 2.06239 R7 2.06278 0.00001 0.00001 0.00000 0.00002 2.06280 R8 2.06275 0.00001 0.00001 0.00001 0.00002 2.06277 R9 2.06249 0.00001 0.00003 0.00000 0.00003 2.06252 R10 2.06275 0.00001 0.00001 0.00001 0.00002 2.06277 R11 2.06278 0.00001 0.00001 0.00000 0.00002 2.06280 R12 2.06248 0.00001 0.00003 0.00000 0.00003 2.06252 A1 1.79311 0.00000 0.00008 -0.00006 0.00002 1.79313 A2 1.79312 0.00000 0.00008 -0.00006 0.00002 1.79313 A3 1.79305 0.00000 0.00006 -0.00002 0.00003 1.79309 A4 1.87215 -0.00001 -0.00005 -0.00004 -0.00010 1.87205 A5 1.87215 -0.00001 -0.00005 -0.00004 -0.00010 1.87205 A6 1.92941 0.00002 0.00007 0.00003 0.00010 1.92951 A7 1.90980 0.00001 0.00008 0.00001 0.00008 1.90989 A8 1.93896 0.00000 -0.00002 0.00002 0.00000 1.93896 A9 1.93896 0.00000 -0.00002 0.00002 0.00000 1.93897 A10 1.87212 -0.00001 -0.00005 -0.00005 -0.00010 1.87202 A11 1.87188 -0.00001 -0.00006 -0.00002 -0.00007 1.87181 A12 1.92933 0.00001 0.00007 0.00001 0.00008 1.92941 A13 1.90984 0.00001 0.00008 0.00000 0.00008 1.90993 A14 1.93916 0.00000 -0.00002 0.00003 0.00001 1.93918 A15 1.93908 0.00000 -0.00002 0.00002 0.00000 1.93908 A16 1.87189 -0.00001 -0.00006 -0.00002 -0.00007 1.87181 A17 1.87212 -0.00001 -0.00005 -0.00005 -0.00010 1.87202 A18 1.92933 0.00001 0.00007 0.00001 0.00008 1.92940 A19 1.90985 0.00001 0.00008 0.00000 0.00008 1.90993 A20 1.93908 0.00000 -0.00002 0.00002 0.00000 1.93908 A21 1.93916 0.00000 -0.00002 0.00003 0.00002 1.93917 D1 1.18771 0.00000 -0.00007 0.00004 -0.00003 1.18767 D2 -3.04524 0.00000 -0.00004 0.00000 -0.00003 -3.04527 D3 -0.92877 0.00000 -0.00006 0.00002 -0.00003 -0.92880 D4 3.04521 0.00000 0.00003 -0.00002 0.00001 3.04522 D5 -1.18773 0.00000 0.00007 -0.00006 0.00001 -1.18772 D6 0.92874 0.00000 0.00005 -0.00004 0.00001 0.92875 D7 3.04819 0.00000 0.00013 0.00011 0.00024 3.04844 D8 -1.18485 0.00000 0.00017 0.00008 0.00025 -1.18461 D9 0.93154 0.00000 0.00015 0.00009 0.00024 0.93179 D10 1.19064 0.00000 0.00001 0.00020 0.00021 1.19085 D11 -3.04241 0.00000 0.00005 0.00017 0.00021 -3.04219 D12 -0.92601 0.00000 0.00003 0.00018 0.00021 -0.92580 D13 1.18450 0.00000 -0.00018 -0.00010 -0.00029 1.18421 D14 -3.04854 0.00000 -0.00015 -0.00013 -0.00028 -3.04882 D15 -0.93190 0.00000 -0.00016 -0.00012 -0.00028 -0.93218 D16 3.04205 0.00000 -0.00006 -0.00019 -0.00025 3.04180 D17 -1.19099 0.00000 -0.00002 -0.00023 -0.00025 -1.19124 D18 0.92565 0.00000 -0.00004 -0.00021 -0.00025 0.92540 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-9.047815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8227 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7379 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.738 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2663 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.266 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5473 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4237 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0942 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0944 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2509 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5427 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.1057 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.101 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2511 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2645 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5423 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4263 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.1012 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.1055 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.0505 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4794 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.2144 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.4777 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.0522 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2128 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.6487 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -67.8872 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.3736 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.2187 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.3171 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.0564 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 67.8668 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.6687 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.3941 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.2967 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.2388 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.0358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.023058 -0.326380 -0.000326 2 6 0 0.762817 -1.970741 0.000019 3 1 0 0.412810 -2.496925 0.890057 4 1 0 0.416012 -2.495764 -0.891957 5 1 0 1.850022 -1.875685 0.002036 6 6 0 0.761628 0.494362 1.425457 7 1 0 0.411626 1.528241 1.437082 8 1 0 0.413749 -0.016824 2.324997 9 1 0 1.848965 0.448445 1.343068 10 6 0 0.766785 0.496237 -1.422181 11 1 0 0.422457 -0.013997 -2.323626 12 1 0 0.416545 1.530034 -1.433927 13 1 0 1.853813 0.450522 -1.335726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822505 0.000000 3 H 2.386217 1.091578 0.000000 4 H 2.386213 1.091578 1.782017 0.000000 5 H 2.430798 1.091354 1.800027 1.800029 0.000000 6 C 1.822692 2.847562 3.058779 3.798777 2.971170 7 H 2.386359 3.798864 4.062167 4.649414 3.964221 8 H 2.386158 3.056987 2.865303 4.061273 3.303694 9 H 2.430952 2.972534 3.308015 3.964474 2.683272 10 C 1.822697 2.847569 3.798784 3.058799 2.971163 11 H 2.386166 3.056799 4.061131 2.865115 3.303412 12 H 2.386364 3.798886 4.649442 4.062115 3.964311 13 H 2.430950 2.972710 3.964599 3.308294 2.683443 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091560 1.782028 0.000000 9 H 1.091420 1.800206 1.800140 0.000000 10 C 2.847643 3.060483 3.798580 2.969848 0.000000 11 H 3.798564 4.064669 4.648632 3.961492 1.091560 12 H 3.060681 2.871013 4.064761 3.306563 1.091578 13 H 2.969667 3.306032 3.961451 2.678800 1.091418 11 12 13 11 H 0.000000 12 H 1.782030 0.000000 13 H 1.800140 1.800202 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): 5.9075199 5.9072094 3.6668695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17630 -0.17622 -0.13428 -0.09931 -0.05815 Alpha virt. eigenvalues -- -0.05805 -0.05752 -0.02783 -0.02766 -0.00513 Alpha virt. eigenvalues -- -0.00469 0.01358 0.16086 0.17613 0.17617 Alpha virt. eigenvalues -- 0.23364 0.23371 0.25279 0.37269 0.39640 Alpha virt. eigenvalues -- 0.39645 0.45547 0.48784 0.48813 0.56392 Alpha virt. eigenvalues -- 0.58604 0.59283 0.59329 0.65038 0.65042 Alpha virt. eigenvalues -- 0.65521 0.66933 0.71065 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09258 Alpha virt. eigenvalues -- 1.10798 1.10811 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39910 1.74937 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91321 Alpha virt. eigenvalues -- 2.15002 2.15004 2.15223 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42214 2.42235 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62138 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99015 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22615 3.22622 3.70239 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971262 0.250623 -0.030575 -0.030574 -0.032253 0.250625 2 C 0.250623 5.162958 0.381891 0.381890 0.376175 -0.030118 3 H -0.030575 0.381891 0.462059 -0.014797 -0.018449 -0.000578 4 H -0.030574 0.381890 -0.014797 0.462059 -0.018449 0.002099 5 H -0.032253 0.376175 -0.018449 -0.018449 0.492292 -0.004099 6 C 0.250625 -0.030118 -0.000578 0.002099 -0.004099 5.162904 7 H -0.030586 0.002099 0.000001 -0.000052 0.000005 0.381906 8 H -0.030579 -0.000584 0.001500 0.000001 -0.000283 0.381873 9 H -0.032232 -0.004091 -0.000282 0.000005 0.004020 0.376162 10 C 0.250625 -0.030118 0.002099 -0.000579 -0.004099 -0.030113 11 H -0.030577 -0.000585 0.000001 0.001501 -0.000283 0.002099 12 H -0.030587 0.002099 -0.000052 0.000001 0.000005 -0.000556 13 H -0.032232 -0.004089 0.000004 -0.000282 0.004019 -0.004125 7 8 9 10 11 12 1 S -0.030586 -0.030579 -0.032232 0.250625 -0.030577 -0.030587 2 C 0.002099 -0.000584 -0.004091 -0.030118 -0.000585 0.002099 3 H 0.000001 0.001500 -0.000282 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000579 0.001501 0.000001 5 H 0.000005 -0.000283 0.004020 -0.004099 -0.000283 0.000005 6 C 0.381906 0.381873 0.376162 -0.030113 0.002099 -0.000556 7 H 0.462003 -0.014803 -0.018446 -0.000557 0.000000 0.001479 8 H -0.014803 0.462134 -0.018437 0.002099 -0.000053 0.000000 9 H -0.018446 -0.018437 0.492259 -0.004125 0.000006 -0.000283 10 C -0.000557 0.002099 -0.004125 5.162904 0.381872 0.381907 11 H 0.000000 -0.000053 0.000006 0.381872 0.462138 -0.014803 12 H 0.001479 0.000000 -0.000283 0.381907 -0.014803 0.461998 13 H -0.000283 0.000006 0.004054 0.376162 -0.018436 -0.018448 13 1 S -0.032232 2 C -0.004089 3 H 0.000004 4 H -0.000282 5 H 0.004019 6 C -0.004125 7 H -0.000283 8 H 0.000006 9 H 0.004054 10 C 0.376162 11 H -0.018436 12 H -0.018448 13 H 0.492260 Mulliken atomic charges: 1 1 S 0.557060 2 C -0.488152 3 H 0.217178 4 H 0.217178 5 H 0.201399 6 C -0.488080 7 H 0.217236 8 H 0.217124 9 H 0.201388 10 C -0.488080 11 H 0.217119 12 H 0.217241 13 H 0.201389 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557060 2 C 0.147603 6 C 0.147668 10 C 0.147669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 466.4515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3580 Y= -1.5694 Z= 0.0047 Tot= 3.7067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4835 YY= -22.3775 ZZ= -22.8903 XY= -1.0934 XZ= -0.0111 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8997 YY= 2.2063 ZZ= 1.6934 XY= -1.0934 XZ= -0.0111 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0207 YYY= 19.2449 ZZZ= -0.0407 XYY= -11.8435 XXY= 9.3159 XXZ= -0.0180 XZZ= -12.1835 YZZ= 10.4831 YYZ= -0.0215 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.3775 YYYY= -204.8544 ZZZZ= -194.2039 XXXY= 12.7331 XXXZ= 0.1220 YYYX= 7.7057 YYYZ= 0.0143 ZZZX= 0.0587 ZZZY= 0.0340 XXYY= -60.0232 XXZZ= -56.9974 YYZZ= -69.1069 XXYZ= -0.0092 YYXZ= 0.0123 ZZXY= 8.0393 N-N= 1.859444707670D+02 E-N=-1.583513002147D+03 KE= 5.151296074606D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27-F eb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Sulphonium Optimisation\\1,1\S,-0.0230581314,-0.3263800516,-0.0003257043\C,0.762 8170843,-1.9707414757,0.0000186586\H,0.4128103161,-2.4969253609,0.8900 568262\H,0.4160115899,-2.4957637827,-0.8919565026\H,1.8500216075,-1.87 56849654,0.0020361347\C,0.7616279108,0.4943621532,1.4254565504\H,0.411 625859,1.5282409869,1.4370818452\H,0.4137489496,-0.0168235874,2.324997 0989\H,1.8489648134,0.4484448362,1.3430679384\C,0.7667854217,0.4962368 391,-1.4221812658\H,0.4224566089,-0.0139969601,-2.3236258659\H,0.41654 49063,1.5300338386,-1.4339266281\H,1.853812954,0.4505224898,-1.3357264 357\\Version=EM64L-G09RevC.01\HF=-517.6832789\RMSD=3.783e-09\RMSF=8.57 3e-06\Dipole=0.3796062,-0.0002286,0.0006859\Quadrupole=-2.8993389,1.64 03046,1.2590343,-0.8129258,-0.008244,-0.0011447\PG=C01 [X(C3H9S1)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 4 minutes 32.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 16:52:19 2013.