Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88853/Gau-11657.inp" -scrdir="/home/scan-user-1/run/88853/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11658. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622893.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.62734 0.87738 -0.04535 H -0.9938 1.88266 -0.04036 H -0.99422 0.36831 -0.91203 H -0.96377 0.37074 0.835 C 1.76194 -0.77758 -0.0847 C 1.76264 1.74162 1.36538 H 2.83173 -0.76713 -0.10336 H 1.4255 -1.28422 0.79566 H 1.39505 -1.28665 -0.95138 H 1.42621 1.23498 2.24573 H 2.83243 1.75207 1.34671 H 1.39618 2.7469 1.37037 S 1.15231 0.89475 -0.07639 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) 1.78 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(5,8) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.78 estimate D2E/DX2 ! ! R9 R(6,10) 1.07 estimate D2E/DX2 ! ! R10 R(6,11) 1.07 estimate D2E/DX2 ! ! R11 R(6,12) 1.07 estimate D2E/DX2 ! ! R12 R(6,13) 1.78 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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(7,5,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(9,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,6,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,6,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,6,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,6,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,6,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,6) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,6) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,13,6) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,6) -60.0 estimate D2E/DX2 ! ! D7 D(7,5,13,1) -180.0 estimate D2E/DX2 ! ! D8 D(7,5,13,6) -60.0 estimate D2E/DX2 ! ! D9 D(8,5,13,1) -60.0 estimate D2E/DX2 ! ! D10 D(8,5,13,6) 60.0 estimate D2E/DX2 ! ! D11 D(9,5,13,1) 60.0 estimate D2E/DX2 ! ! D12 D(9,5,13,6) 180.0 estimate D2E/DX2 ! ! D13 D(10,6,13,1) 60.0 estimate D2E/DX2 ! ! D14 D(10,6,13,5) -60.0 estimate D2E/DX2 ! ! D15 D(11,6,13,1) 180.0 estimate D2E/DX2 ! ! D16 D(11,6,13,5) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,13,1) -60.0 estimate D2E/DX2 ! ! D18 D(12,6,13,5) 180.0 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 6 0 -0.627337 0.877381 -0.045349 2 1 0 -0.993800 1.882657 -0.040359 3 1 0 -0.994224 0.368307 -0.912031 4 1 0 -0.963772 0.370736 0.835004 5 6 0 1.761939 -0.777575 -0.084695 6 6 0 1.762644 1.741622 1.365376 7 1 0 2.831725 -0.767133 -0.103357 8 1 0 1.425504 -1.284220 0.795658 9 1 0 1.395052 -1.286649 -0.951378 10 1 0 1.426208 1.234978 2.245730 11 1 0 2.832430 1.752065 1.346715 12 1 0 1.396180 2.746898 1.370367 13 16 0 1.152308 0.894753 -0.076394 --------------------------------------------------------------------- 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 2.906728 3.830522 3.097413 3.097413 0.000000 6 C 2.906728 3.097413 3.830522 3.097413 2.906728 7 H 3.830522 4.654031 4.071986 4.071986 1.070000 8 H 3.097413 4.071986 3.391480 2.906728 1.070000 9 H 3.097413 4.071986 2.906728 3.391480 1.070000 10 H 3.097413 3.391480 4.071986 2.906728 3.097413 11 H 3.830522 4.071986 4.654031 4.071986 3.097413 12 H 3.097413 2.906728 4.071986 3.391480 3.830522 13 S 1.780000 2.362844 2.362844 2.362844 1.780000 6 7 8 9 10 6 C 0.000000 7 H 3.097413 0.000000 8 H 3.097413 1.747303 0.000000 9 H 3.830522 1.747303 1.747303 0.000000 10 H 1.070000 3.391480 2.906728 4.071986 0.000000 11 H 1.070000 2.906728 3.391480 4.071986 1.747303 12 H 1.070000 4.071986 4.071986 4.654031 1.747303 13 S 1.780000 2.362844 2.362844 2.362844 2.362844 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.362844 2.362844 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Rotational constants (GHZ): 6.0893305 6.0893305 3.5260901 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 188.1663163394 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= 5.57D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.671464928 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67244 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15017 -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 0.01680 0.16892 0.17857 0.17857 Alpha virt. eigenvalues -- 0.22423 0.23152 0.23152 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48402 0.48402 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60126 0.66350 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70935 0.70935 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06465 Alpha virt. eigenvalues -- 1.08236 1.08236 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33571 1.43265 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86617 1.86617 1.86868 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 3.26171 3.26171 3.26331 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142912 0.386608 0.386607 0.376295 -0.028370 -0.028370 2 H 0.386608 0.450686 -0.013465 -0.020657 0.001972 -0.000477 3 H 0.386607 -0.013465 0.450687 -0.020657 -0.000477 0.001972 4 H 0.376295 -0.020657 -0.020657 0.504021 -0.003578 -0.003578 5 C -0.028370 0.001972 -0.000477 -0.003578 5.142908 -0.028370 6 C -0.028370 -0.000477 0.001972 -0.003578 -0.028370 5.142908 7 H 0.001972 -0.000041 0.000019 -0.000046 0.386607 -0.000477 8 H -0.003578 -0.000046 -0.000382 0.003426 0.376295 -0.003578 9 H -0.000477 0.000019 0.001398 -0.000382 0.386608 0.001972 10 H -0.003578 -0.000382 -0.000046 0.003426 -0.003578 0.376295 11 H 0.001972 0.000019 -0.000041 -0.000046 -0.000477 0.386608 12 H -0.000477 0.001398 0.000019 -0.000382 0.001972 0.386608 13 S 0.261882 -0.028458 -0.028458 -0.038586 0.261881 0.261882 7 8 9 10 11 12 1 C 0.001972 -0.003578 -0.000477 -0.003578 0.001972 -0.000477 2 H -0.000041 -0.000046 0.000019 -0.000382 0.000019 0.001398 3 H 0.000019 -0.000382 0.001398 -0.000046 -0.000041 0.000019 4 H -0.000046 0.003426 -0.000382 0.003426 -0.000046 -0.000382 5 C 0.386607 0.376295 0.386608 -0.003578 -0.000477 0.001972 6 C -0.000477 -0.003578 0.001972 0.376295 0.386608 0.386608 7 H 0.450688 -0.020657 -0.013465 -0.000382 0.001398 0.000019 8 H -0.020657 0.504022 -0.020657 0.003426 -0.000382 -0.000046 9 H -0.013465 -0.020657 0.450687 -0.000046 0.000019 -0.000041 10 H -0.000382 0.003426 -0.000046 0.504021 -0.020657 -0.020657 11 H 0.001398 -0.000382 0.000019 -0.020657 0.450688 -0.013465 12 H 0.000019 -0.000046 -0.000041 -0.020657 -0.013465 0.450688 13 S -0.028458 -0.038586 -0.028457 -0.038586 -0.028457 -0.028458 13 1 C 0.261882 2 H -0.028458 3 H -0.028458 4 H -0.038586 5 C 0.261881 6 C 0.261882 7 H -0.028458 8 H -0.038586 9 H -0.028457 10 H -0.038586 11 H -0.028457 12 H -0.028458 13 S 14.959847 Mulliken charges: 1 1 C -0.493397 2 H 0.222824 3 H 0.222824 4 H 0.200745 5 C -0.493392 6 C -0.493393 7 H 0.222823 8 H 0.200744 9 H 0.222823 10 H 0.200744 11 H 0.222823 12 H 0.222823 13 S 0.541011 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152995 5 C 0.152997 6 C 0.152996 13 S 0.541011 Electronic spatial extent (au): = 657.9604 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6079 Y= 2.9019 Z= 2.0583 Tot= 5.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4050 YY= -22.2902 ZZ= -27.5601 XY= 1.3375 XZ= 4.4881 YZ= 5.0287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3467 YY= 0.4616 ZZ= -4.8083 XY= 1.3375 XZ= 4.4881 YZ= 5.0287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.8793 YYY= -50.7980 ZZZ= -18.0201 XYY= -22.5658 XXY= -15.7808 XXZ= 0.2176 XZZ= -27.9304 YZZ= -19.0640 YYZ= 1.0639 XYZ= 9.3483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.2514 YYYY= -243.9570 ZZZZ= -120.8565 XXXY= -43.4570 XXXZ= -26.3016 YYYX= -42.9640 YYYZ= -27.1668 ZZZX= -36.0851 ZZZY= -39.5637 XXYY= -93.6628 XXZZ= -81.8027 YYZZ= -59.8679 XXYZ= 1.6298 YYXZ= 0.6608 ZZXY= -10.7911 N-N= 1.881663163394D+02 E-N=-1.588157576725D+03 KE= 5.154979443565D+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 -0.001047132 -0.009970962 0.017326965 2 1 -0.000899961 0.016035915 -0.001504367 3 1 -0.000907501 -0.006750555 -0.014621189 4 1 -0.008647703 -0.007490016 0.013016636 5 6 -0.008588172 -0.004749322 0.017450260 6 6 -0.008583519 -0.012700567 0.012875872 7 1 0.015291565 0.004818659 -0.001772725 8 1 -0.003684744 -0.010925149 0.012935809 9 1 -0.006326568 -0.002997443 -0.014532067 10 1 -0.003682154 -0.005694003 0.015947847 11 1 0.015288926 -0.000895061 -0.005061217 12 1 -0.006321718 0.014072930 -0.004705806 13 16 0.018108683 0.027245572 -0.047356018 ------------------------------------------------------------------- Cartesian Forces: Max 0.047356018 RMS 0.013375426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975663 RMS 0.008530376 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=-1.91337427D-02 EMin= 6.34863053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04505937 RMS(Int)= 0.00473334 Iteration 2 RMS(Cart)= 0.00762223 RMS(Int)= 0.00260556 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00260550 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R2 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R3 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R4 3.36371 0.01183 0.00000 0.03987 0.03987 3.40358 R5 2.02201 0.01537 0.00000 0.03926 0.03926 2.06127 R6 2.02201 0.01697 0.00000 0.04336 0.04336 2.06537 R7 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R8 3.36371 0.01182 0.00000 0.03982 0.03982 3.40354 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R10 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R11 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R12 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 A1 1.91063 0.00338 0.00000 0.00367 0.00177 1.91240 A2 1.91063 0.00127 0.00000 0.01469 0.01506 1.92570 A3 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A4 1.91063 0.00127 0.00000 0.01469 0.01506 1.92569 A5 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86647 A6 1.91063 0.00832 0.00000 0.05405 0.05441 1.96505 A7 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A8 1.91063 0.00338 0.00000 0.00367 0.00176 1.91240 A9 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A10 1.91063 0.00127 0.00000 0.01471 0.01508 1.92571 A11 1.91063 0.00832 0.00000 0.05402 0.05439 1.96502 A12 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86647 A13 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A14 1.91063 0.00127 0.00000 0.01469 0.01506 1.92569 A15 1.91063 0.00832 0.00000 0.05405 0.05442 1.96505 A16 1.91063 0.00338 0.00000 0.00367 0.00177 1.91240 A17 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A18 1.91063 -0.00712 0.00000 -0.04357 -0.04419 1.86645 A19 1.91063 -0.00361 0.00000 -0.07251 -0.08197 1.82866 A20 1.91063 -0.00362 0.00000 -0.07253 -0.08199 1.82864 A21 1.91063 -0.00361 0.00000 -0.07250 -0.08195 1.82868 D1 -3.14159 -0.00214 0.00000 -0.06441 -0.06368 3.07791 D2 1.04720 0.00672 0.00000 0.11320 0.11053 1.15772 D3 -1.04720 -0.00672 0.00000 -0.11325 -0.11057 -1.15777 D4 3.14159 0.00214 0.00000 0.06436 0.06364 -3.07796 D5 1.04720 -0.00443 0.00000 -0.08883 -0.08713 0.96007 D6 -1.04720 0.00443 0.00000 0.08878 0.08708 -0.96012 D7 -3.14159 0.00214 0.00000 0.06438 0.06366 -3.07793 D8 -1.04720 -0.00672 0.00000 -0.11325 -0.11058 -1.15777 D9 -1.04720 0.00443 0.00000 0.08880 0.08710 -0.96010 D10 1.04720 -0.00443 0.00000 -0.08883 -0.08713 0.96006 D11 1.04720 0.00672 0.00000 0.11323 0.11055 1.15775 D12 3.14159 -0.00214 0.00000 -0.06441 -0.06368 3.07791 D13 1.04720 -0.00443 0.00000 -0.08881 -0.08711 0.96009 D14 -1.04720 0.00443 0.00000 0.08881 0.08711 -0.96008 D15 3.14159 -0.00214 0.00000 -0.06437 -0.06365 3.07795 D16 1.04720 0.00672 0.00000 0.11325 0.11058 1.15777 D17 -1.04720 -0.00672 0.00000 -0.11322 -0.11054 -1.15774 D18 3.14159 0.00214 0.00000 0.06441 0.06368 -3.07791 Item Value Threshold Converged? Maximum Force 0.016976 0.000015 NO RMS Force 0.008530 0.000010 NO Maximum Displacement 0.193085 0.000060 NO RMS Displacement 0.050490 0.000040 NO Predicted change in Energy=-1.092987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601398 0.867649 -0.028451 2 1 0 -0.969651 1.894376 -0.025585 3 1 0 -0.970105 0.349681 -0.914764 4 1 0 -0.922377 0.346508 0.877044 5 6 0 1.744098 -0.756996 -0.067086 6 6 0 1.744786 1.716057 1.356426 7 1 0 2.834545 -0.740670 -0.088274 8 1 0 1.389232 -1.254624 0.838988 9 1 0 1.369056 -1.270593 -0.953284 10 1 0 1.389907 1.182685 2.241927 11 1 0 2.835228 1.725727 1.331414 12 1 0 1.370162 2.740478 1.355503 13 16 0 1.191375 0.953540 -0.178570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090774 0.000000 3 H 1.090773 1.782337 0.000000 4 H 1.092949 1.792448 1.792446 0.000000 5 C 2.853474 3.794197 3.051260 3.036312 0.000000 6 C 2.853465 3.051216 3.794196 3.036319 2.853485 7 H 3.794202 4.628099 4.043181 4.028431 1.090775 8 H 3.036297 4.028401 3.349016 2.812224 1.092947 9 H 3.051242 4.043167 2.845776 3.348996 1.090773 10 H 3.036307 3.348974 4.028430 2.812251 3.036339 11 H 3.794197 4.043141 4.628108 4.028436 3.051275 12 H 3.051208 2.845701 4.043127 3.348993 3.794195 13 S 1.801096 2.361908 2.361911 2.439417 1.801073 6 7 8 9 10 6 C 0.000000 7 H 3.051268 0.000000 8 H 3.036297 1.792454 0.000000 9 H 3.794207 1.782336 1.792457 0.000000 10 H 1.092949 3.349046 2.812243 4.028446 0.000000 11 H 1.090772 2.845809 3.349012 4.043197 1.792452 12 H 1.090772 4.043180 4.028398 4.628087 1.792445 13 S 1.801086 2.361887 2.439377 2.361889 2.439412 11 12 13 11 H 0.000000 12 H 1.782335 0.000000 13 S 2.361901 2.361884 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): 5.9958308 5.9957573 3.6455612 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 186.9348315522 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= 4.38D-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= 0.023607 0.035522 -0.061742 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.682324859 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -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 6 -0.006734467 -0.001847373 0.003215660 2 1 -0.000632100 0.000645650 -0.000860893 3 1 -0.000633734 0.000421676 -0.000990145 4 1 0.002174164 -0.000035444 0.000062039 5 6 0.000700895 -0.006999629 0.003100779 6 6 0.000708440 0.000839991 0.007609043 7 1 0.000806948 -0.000354145 -0.000884914 8 1 -0.000794630 0.002023100 0.000108039 9 1 0.000593687 -0.000429908 -0.001009728 10 1 -0.000796982 -0.001111006 -0.001694332 11 1 0.000808750 0.000940140 -0.000139471 12 1 0.000594810 0.001089921 -0.000135642 13 16 0.003204219 0.004817027 -0.008380435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380435 RMS 0.002794566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957974 RMS 0.001874846 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= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3582D+00 Trust test= 9.94D-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 0.04170 0.07224 Eigenvalues --- 0.07224 0.07225 0.07906 0.07906 0.07972 Eigenvalues --- 0.14276 0.14277 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17990 0.25674 0.27758 0.27758 0.37020 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38502 RFO step: Lambda=-1.08664795D-03 EMin= 6.34863051D-03 Quartic linear search produced a step of 0.10803. Iteration 1 RMS(Cart)= 0.02905228 RMS(Int)= 0.00088147 Iteration 2 RMS(Cart)= 0.00111938 RMS(Int)= 0.00055454 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R2 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R3 2.06537 -0.00057 0.00469 -0.00428 0.00040 2.06578 R4 3.40358 0.00596 0.00431 0.02104 0.02535 3.42892 R5 2.06127 0.00082 0.00424 0.00006 0.00430 2.06557 R6 2.06537 -0.00057 0.00468 -0.00430 0.00039 2.06576 R7 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R8 3.40354 0.00595 0.00430 0.02102 0.02532 3.42886 R9 2.06537 -0.00057 0.00468 -0.00429 0.00040 2.06577 R10 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R11 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R12 3.40356 0.00596 0.00430 0.02103 0.02534 3.42889 A1 1.91240 -0.00085 0.00019 -0.00596 -0.00597 1.90642 A2 1.92570 0.00115 0.00163 0.00688 0.00856 1.93425 A3 1.86646 0.00088 -0.00477 0.00899 0.00415 1.87061 A4 1.92569 0.00114 0.00163 0.00688 0.00856 1.93425 A5 1.86647 0.00088 -0.00477 0.00900 0.00416 1.87063 A6 1.96505 -0.00321 0.00588 -0.02565 -0.01973 1.94532 A7 1.92571 0.00114 0.00163 0.00688 0.00855 1.93426 A8 1.91240 -0.00085 0.00019 -0.00597 -0.00598 1.90641 A9 1.86646 0.00088 -0.00477 0.00899 0.00415 1.87061 A10 1.92571 0.00115 0.00163 0.00689 0.00856 1.93428 A11 1.96502 -0.00321 0.00588 -0.02564 -0.01972 1.94531 A12 1.86647 0.00088 -0.00477 0.00899 0.00415 1.87062 A13 1.92571 0.00115 0.00163 0.00688 0.00856 1.93426 A14 1.92569 0.00115 0.00163 0.00688 0.00856 1.93425 A15 1.96505 -0.00322 0.00588 -0.02567 -0.01975 1.94531 A16 1.91240 -0.00085 0.00019 -0.00595 -0.00596 1.90644 A17 1.86647 0.00088 -0.00477 0.00899 0.00416 1.87062 A18 1.86645 0.00088 -0.00477 0.00900 0.00417 1.87061 A19 1.82866 -0.00109 -0.00886 -0.01777 -0.02867 1.79999 A20 1.82864 -0.00110 -0.00886 -0.01779 -0.02869 1.79996 A21 1.82868 -0.00110 -0.00885 -0.01782 -0.02871 1.79997 D1 3.07791 -0.00097 -0.00688 -0.01758 -0.02417 3.05374 D2 1.15772 0.00107 0.01194 0.01543 0.02686 1.18458 D3 -1.15777 -0.00107 -0.01195 -0.01549 -0.02693 -1.18470 D4 -3.07796 0.00096 0.00687 0.01752 0.02411 -3.05385 D5 0.96007 -0.00102 -0.00941 -0.01653 -0.02554 0.93452 D6 -0.96012 0.00102 0.00941 0.01648 0.02549 -0.93463 D7 -3.07793 0.00096 0.00688 0.01746 0.02405 -3.05388 D8 -1.15777 -0.00107 -0.01195 -0.01552 -0.02696 -1.18474 D9 -0.96010 0.00102 0.00941 0.01642 0.02543 -0.93467 D10 0.96006 -0.00102 -0.00941 -0.01657 -0.02559 0.93448 D11 1.15775 0.00107 0.01194 0.01538 0.02682 1.18457 D12 3.07791 -0.00096 -0.00688 -0.01760 -0.02419 3.05372 D13 0.96009 -0.00102 -0.00941 -0.01647 -0.02548 0.93461 D14 -0.96008 0.00102 0.00941 0.01651 0.02552 -0.93456 D15 3.07795 -0.00096 -0.00688 -0.01753 -0.02411 3.05383 D16 1.15777 0.00107 0.01195 0.01545 0.02688 1.18466 D17 -1.15774 -0.00107 -0.01194 -0.01542 -0.02685 -1.18459 D18 -3.07791 0.00096 0.00688 0.01756 0.02415 -3.05377 Item Value Threshold Converged? Maximum Force 0.005958 0.000015 NO RMS Force 0.001875 0.000010 NO Maximum Displacement 0.100350 0.000060 NO RMS Displacement 0.029657 0.000040 NO Predicted change in Energy=-6.768314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594803 0.867696 -0.028532 2 1 0 -0.980615 1.890341 -0.018589 3 1 0 -0.981097 0.345715 -0.907774 4 1 0 -0.869274 0.339848 0.888554 5 6 0 1.741820 -0.750792 -0.066981 6 6 0 1.742490 1.712858 1.351106 7 1 0 2.834772 -0.752459 -0.081522 8 1 0 1.364682 -1.207382 0.851863 9 1 0 1.369282 -1.282402 -0.946389 10 1 0 1.365247 1.147860 2.207529 11 1 0 2.835444 1.725756 1.345035 12 1 0 1.370412 2.740470 1.369146 13 16 0 1.206498 0.976311 -0.218160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093047 0.000000 3 H 1.093048 1.782279 0.000000 4 H 1.093162 1.799815 1.799815 0.000000 5 C 2.842673 3.793359 3.053447 2.986697 0.000000 6 C 2.842646 3.053337 3.793355 2.986708 2.842630 7 H 3.793375 4.641716 4.055803 3.981726 1.093050 8 H 2.986741 3.981707 3.318299 2.717687 1.093152 9 H 3.053361 4.055752 2.859464 3.318108 1.093047 10 H 2.986680 3.318124 3.981693 2.717658 2.986651 11 H 3.793356 4.055720 4.641729 3.981716 3.053375 12 H 3.053336 2.859345 4.055713 3.318155 3.793326 13 S 1.814509 2.378810 2.378821 2.436951 1.814473 6 7 8 9 10 6 C 0.000000 7 H 3.053406 0.000000 8 H 2.986601 1.799814 0.000000 9 H 3.793330 1.782273 1.799822 0.000000 10 H 1.093158 3.318202 2.717535 3.981631 0.000000 11 H 1.093047 2.859478 3.318081 4.055771 1.799817 12 H 1.093049 4.055779 3.981602 4.641681 1.799811 13 S 1.814493 2.378780 2.436901 2.378782 2.436924 11 12 13 11 H 0.000000 12 H 1.782287 0.000000 13 S 2.378805 2.378795 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): 5.9411559 5.9409907 3.6736957 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 186.3310564242 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= 4.25D-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= 0.010413 0.015682 -0.027263 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683155995 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003931024 0.000017194 -0.000027517 2 1 0.000213592 -0.000781446 -0.000096059 3 1 0.000212861 0.000476707 0.000628287 4 1 0.001295512 0.000380560 -0.000659388 5 6 0.001393352 -0.003671022 -0.000113047 6 6 0.001397611 0.001943972 0.003117058 7 1 -0.000809216 -0.000075728 -0.000079132 8 1 -0.000116481 0.001354540 -0.000636302 9 1 0.000383661 0.000355719 0.000626143 10 1 -0.000114471 -0.000129802 -0.001491453 11 1 -0.000808712 0.000104575 0.000025025 12 1 0.000385715 -0.000720339 0.000005614 13 16 0.000497600 0.000745070 -0.001299230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931024 RMS 0.001236082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173552 RMS 0.000803898 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= -8.31D-04 DEPred=-6.77D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0314D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04287 0.07336 Eigenvalues --- 0.07336 0.07336 0.07894 0.07894 0.08125 Eigenvalues --- 0.13713 0.13713 0.14652 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16762 0.23605 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.40327 RFO step: Lambda=-9.37410205D-05 EMin= 6.34863082D-03 Quartic linear search produced a step of 0.32373. Iteration 1 RMS(Cart)= 0.01091049 RMS(Int)= 0.00014530 Iteration 2 RMS(Cart)= 0.00011167 RMS(Int)= 0.00010064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06556 -0.00081 0.00139 -0.00292 -0.00153 2.06403 R2 2.06556 -0.00081 0.00139 -0.00292 -0.00153 2.06403 R3 2.06578 -0.00106 0.00013 -0.00265 -0.00252 2.06326 R4 3.42892 0.00217 0.00821 0.00423 0.01244 3.44136 R5 2.06557 -0.00081 0.00139 -0.00292 -0.00153 2.06404 R6 2.06576 -0.00106 0.00013 -0.00264 -0.00252 2.06324 R7 2.06556 -0.00081 0.00139 -0.00292 -0.00153 2.06403 R8 3.42886 0.00217 0.00820 0.00423 0.01243 3.44129 R9 2.06577 -0.00106 0.00013 -0.00265 -0.00252 2.06325 R10 2.06556 -0.00081 0.00139 -0.00292 -0.00153 2.06403 R11 2.06556 -0.00081 0.00139 -0.00292 -0.00153 2.06403 R12 3.42889 0.00217 0.00820 0.00424 0.01244 3.44134 A1 1.90642 -0.00008 -0.00193 0.00274 0.00080 1.90723 A2 1.93425 0.00051 0.00277 0.00138 0.00415 1.93840 A3 1.87061 0.00038 0.00134 0.00108 0.00242 1.87304 A4 1.93425 0.00051 0.00277 0.00139 0.00415 1.93841 A5 1.87063 0.00038 0.00135 0.00108 0.00243 1.87305 A6 1.94532 -0.00170 -0.00639 -0.00756 -0.01395 1.93137 A7 1.93426 0.00051 0.00277 0.00139 0.00416 1.93842 A8 1.90641 -0.00008 -0.00194 0.00274 0.00079 1.90720 A9 1.87061 0.00038 0.00134 0.00108 0.00242 1.87303 A10 1.93428 0.00051 0.00277 0.00137 0.00414 1.93842 A11 1.94531 -0.00169 -0.00638 -0.00754 -0.01393 1.93138 A12 1.87062 0.00038 0.00134 0.00109 0.00242 1.87304 A13 1.93426 0.00051 0.00277 0.00138 0.00414 1.93841 A14 1.93425 0.00051 0.00277 0.00138 0.00414 1.93840 A15 1.94531 -0.00169 -0.00639 -0.00754 -0.01393 1.93137 A16 1.90644 -0.00008 -0.00193 0.00274 0.00080 1.90724 A17 1.87062 0.00038 0.00135 0.00108 0.00242 1.87304 A18 1.87061 0.00038 0.00135 0.00109 0.00243 1.87304 A19 1.79999 -0.00011 -0.00928 0.00275 -0.00690 1.79309 A20 1.79996 -0.00011 -0.00929 0.00276 -0.00690 1.79306 A21 1.79997 -0.00011 -0.00929 0.00278 -0.00689 1.79308 D1 3.05374 -0.00024 -0.00782 0.00020 -0.00755 3.04619 D2 1.18458 -0.00005 0.00870 -0.00452 0.00410 1.18868 D3 -1.18470 0.00005 -0.00872 0.00449 -0.00415 -1.18885 D4 -3.05385 0.00024 0.00780 -0.00023 0.00750 -3.04635 D5 0.93452 -0.00010 -0.00827 0.00235 -0.00585 0.92868 D6 -0.93463 0.00010 0.00825 -0.00237 0.00580 -0.92883 D7 -3.05388 0.00024 0.00779 -0.00016 0.00755 -3.04633 D8 -1.18474 0.00005 -0.00873 0.00455 -0.00410 -1.18884 D9 -0.93467 0.00010 0.00823 -0.00229 0.00587 -0.92880 D10 0.93448 -0.00010 -0.00828 0.00242 -0.00579 0.92869 D11 1.18457 -0.00005 0.00868 -0.00444 0.00417 1.18874 D12 3.05372 -0.00024 -0.00783 0.00027 -0.00749 3.04623 D13 0.93461 -0.00010 -0.00825 0.00231 -0.00586 0.92875 D14 -0.93456 0.00010 0.00826 -0.00239 0.00579 -0.92877 D15 3.05383 -0.00024 -0.00781 0.00017 -0.00757 3.04627 D16 1.18466 -0.00005 0.00870 -0.00454 0.00409 1.18875 D17 -1.18459 0.00005 -0.00869 0.00445 -0.00417 -1.18876 D18 -3.05377 0.00024 0.00782 -0.00026 0.00749 -3.04628 Item Value Threshold Converged? Maximum Force 0.002174 0.000015 NO RMS Force 0.000804 0.000010 NO Maximum Displacement 0.038276 0.000060 NO RMS Displacement 0.010937 0.000040 NO Predicted change in Energy=-1.020415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595794 0.868477 -0.029900 2 1 0 -0.986475 1.888358 -0.015945 3 1 0 -0.986963 0.344455 -0.904756 4 1 0 -0.849020 0.338655 0.890565 5 6 0 1.742872 -0.751416 -0.068389 6 6 0 1.743547 1.714398 1.350935 7 1 0 2.835039 -0.758666 -0.078984 8 1 0 1.356495 -1.188895 0.854322 9 1 0 1.370248 -1.288370 -0.943497 10 1 0 1.357062 1.136462 2.192778 11 1 0 2.835716 1.726677 1.351677 12 1 0 1.371387 2.740979 1.375755 13 16 0 1.210743 0.982706 -0.229277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092238 0.000000 3 H 1.092239 1.781466 0.000000 4 H 1.091829 1.800619 1.800622 0.000000 5 C 2.845152 3.797432 3.058177 2.970817 0.000000 6 C 2.845137 3.058046 3.797443 2.970861 2.845122 7 H 3.797448 4.649159 4.062816 3.964395 1.092243 8 H 2.970868 3.964386 3.307161 2.683099 1.091819 9 H 3.058099 4.062770 2.867763 3.306984 1.092238 10 H 2.970818 3.306958 3.964398 2.683105 2.970826 11 H 3.797436 4.062717 4.649183 3.964404 3.058078 12 H 3.058092 2.867630 4.062742 3.307079 3.797417 13 S 1.821091 2.386102 2.386116 2.431351 1.821051 6 7 8 9 10 6 C 0.000000 7 H 3.058115 0.000000 8 H 2.970781 1.800624 0.000000 9 H 3.797419 1.781455 1.800622 0.000000 10 H 1.091825 3.307087 2.683048 3.964368 0.000000 11 H 1.092237 2.867703 3.306964 4.062749 1.800617 12 H 1.092239 4.062764 3.964343 4.649149 1.800613 13 S 1.821078 2.386064 2.431312 2.386072 2.431338 11 12 13 11 H 0.000000 12 H 1.781473 0.000000 13 S 2.386094 2.386097 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): 5.9139308 5.9138193 3.6711239 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 186.0215005348 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= 4.28D-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= 0.003045 0.004585 -0.007970 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683268770 A.U. after 11 cycles NFock= 11 Conv=0.23D-09 -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 -0.001086200 0.000128664 -0.000221487 2 1 0.000264573 -0.000317051 0.000093300 3 1 0.000264143 0.000079627 0.000321965 4 1 0.000171890 0.000125142 -0.000213875 5 6 0.000496147 -0.000966454 -0.000247960 6 6 0.000497701 0.000699786 0.000712107 7 1 -0.000389185 0.000132268 0.000104834 8 1 0.000048475 0.000202720 -0.000210282 9 1 -0.000013246 0.000269308 0.000326796 10 1 0.000048744 0.000081459 -0.000284299 11 1 -0.000387624 -0.000158587 -0.000063517 12 1 -0.000010830 -0.000418021 -0.000070418 13 16 0.000095411 0.000141139 -0.000247165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086200 RMS 0.000364019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390381 RMS 0.000195214 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-1.02D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 8.4853D-01 1.3446D-01 Trust test= 1.11D+00 RLast= 4.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04320 0.07426 Eigenvalues --- 0.07426 0.07426 0.07883 0.07883 0.07974 Eigenvalues --- 0.13471 0.13585 0.13586 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17754 0.22734 0.27758 0.27758 0.37108 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.05763942D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14246 -0.14246 Iteration 1 RMS(Cart)= 0.00088382 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06293 R2 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06293 R3 2.06326 -0.00028 -0.00036 -0.00049 -0.00085 2.06241 R4 3.44136 0.00038 0.00177 0.00055 0.00232 3.44369 R5 2.06404 -0.00039 -0.00022 -0.00088 -0.00110 2.06294 R6 2.06324 -0.00028 -0.00036 -0.00048 -0.00084 2.06240 R7 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06293 R8 3.44129 0.00038 0.00177 0.00056 0.00233 3.44362 R9 2.06325 -0.00028 -0.00036 -0.00048 -0.00084 2.06241 R10 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06293 R11 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06293 R12 3.44134 0.00038 0.00177 0.00055 0.00233 3.44366 A1 1.90723 0.00020 0.00011 0.00185 0.00197 1.90919 A2 1.93840 0.00008 0.00059 -0.00001 0.00058 1.93898 A3 1.87304 -0.00012 0.00034 -0.00100 -0.00066 1.87238 A4 1.93841 0.00008 0.00059 0.00000 0.00059 1.93899 A5 1.87305 -0.00012 0.00035 -0.00100 -0.00066 1.87239 A6 1.93137 -0.00015 -0.00199 0.00012 -0.00187 1.92951 A7 1.93842 0.00008 0.00059 -0.00001 0.00058 1.93900 A8 1.90720 0.00020 0.00011 0.00184 0.00195 1.90916 A9 1.87303 -0.00012 0.00034 -0.00101 -0.00066 1.87237 A10 1.93842 0.00008 0.00059 -0.00002 0.00057 1.93899 A11 1.93138 -0.00014 -0.00198 0.00017 -0.00182 1.92956 A12 1.87304 -0.00012 0.00035 -0.00102 -0.00068 1.87237 A13 1.93841 0.00008 0.00059 0.00000 0.00059 1.93900 A14 1.93840 0.00008 0.00059 -0.00002 0.00057 1.93896 A15 1.93137 -0.00014 -0.00199 0.00015 -0.00184 1.92953 A16 1.90724 0.00020 0.00011 0.00185 0.00196 1.90920 A17 1.87304 -0.00012 0.00034 -0.00100 -0.00066 1.87238 A18 1.87304 -0.00012 0.00035 -0.00102 -0.00067 1.87237 A19 1.79309 0.00003 -0.00098 0.00076 -0.00023 1.79286 A20 1.79306 0.00002 -0.00098 0.00073 -0.00026 1.79280 A21 1.79308 0.00003 -0.00098 0.00078 -0.00021 1.79287 D1 3.04619 -0.00004 -0.00108 0.00009 -0.00098 3.04521 D2 1.18868 -0.00008 0.00058 -0.00119 -0.00061 1.18807 D3 -1.18885 0.00008 -0.00059 0.00123 0.00064 -1.18821 D4 -3.04635 0.00004 0.00107 -0.00006 0.00101 -3.04534 D5 0.92868 0.00002 -0.00083 0.00067 -0.00016 0.92851 D6 -0.92883 -0.00002 0.00083 -0.00062 0.00020 -0.92862 D7 -3.04633 0.00004 0.00108 -0.00002 0.00106 -3.04528 D8 -1.18884 0.00008 -0.00058 0.00123 0.00065 -1.18819 D9 -0.92880 -0.00002 0.00084 -0.00056 0.00027 -0.92853 D10 0.92869 0.00002 -0.00082 0.00069 -0.00014 0.92855 D11 1.18874 -0.00008 0.00059 -0.00113 -0.00054 1.18820 D12 3.04623 -0.00004 -0.00107 0.00012 -0.00094 3.04529 D13 0.92875 0.00002 -0.00084 0.00047 -0.00037 0.92838 D14 -0.92877 -0.00002 0.00083 -0.00080 0.00003 -0.92875 D15 3.04627 -0.00004 -0.00108 -0.00007 -0.00115 3.04512 D16 1.18875 -0.00008 0.00058 -0.00134 -0.00076 1.18799 D17 -1.18876 0.00008 -0.00059 0.00105 0.00046 -1.18830 D18 -3.04628 0.00004 0.00107 -0.00022 0.00085 -3.04543 Item Value Threshold Converged? Maximum Force 0.000390 0.000015 NO RMS Force 0.000195 0.000010 NO Maximum Displacement 0.002681 0.000060 NO RMS Displacement 0.000884 0.000040 NO Predicted change in Energy=-4.574914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596685 0.868632 -0.030156 2 1 0 -0.986505 1.888206 -0.015391 3 1 0 -0.986997 0.344040 -0.904325 4 1 0 -0.847601 0.338784 0.890395 5 6 0 1.743346 -0.752199 -0.068727 6 6 0 1.743996 1.715076 1.351448 7 1 0 2.834943 -0.758739 -0.078449 8 1 0 1.356104 -1.187631 0.854064 9 1 0 1.369957 -1.288503 -0.943181 10 1 0 1.356542 1.136081 2.191538 11 1 0 2.835594 1.726158 1.352078 12 1 0 1.371142 2.740791 1.375998 13 16 0 1.211023 0.983122 -0.230005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091655 0.000000 3 H 1.091655 1.781755 0.000000 4 H 1.091381 1.800126 1.800133 0.000000 5 C 2.846809 3.798246 3.058551 2.970381 0.000000 6 C 2.846768 3.058408 3.798233 2.970374 2.846813 7 H 3.798254 4.649060 4.062686 3.962871 1.091659 8 H 2.970428 3.962895 3.305763 2.680965 1.091376 9 H 3.058517 4.062658 2.867392 3.305696 1.091655 10 H 2.970277 3.305465 3.962811 2.680839 2.970525 11 H 3.798218 4.062594 4.649065 3.962812 3.058422 12 H 3.058528 2.867292 4.062648 3.305793 3.798255 13 S 1.822321 2.386287 2.386299 2.430720 1.822284 6 7 8 9 10 6 C 0.000000 7 H 3.058518 0.000000 8 H 2.970447 1.800137 0.000000 9 H 3.798251 1.781739 1.800127 0.000000 10 H 1.091379 3.305882 2.681133 3.962985 0.000000 11 H 1.091654 2.867250 3.305612 4.062571 1.800133 12 H 1.091656 4.062614 3.962970 4.649064 1.800114 13 S 1.822309 2.386245 2.430725 2.386244 2.430728 11 12 13 11 H 0.000000 12 H 1.781761 0.000000 13 S 2.386277 2.386269 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): 5.9091253 5.9089255 3.6684639 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 185.9677915296 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= 4.29D-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= 0.000196 0.000277 -0.000490 Rot= 1.000000 -0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274050 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -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 -0.000193446 0.000042663 -0.000073954 2 1 0.000058259 -0.000018211 0.000036514 3 1 0.000057021 -0.000021493 0.000035514 4 1 -0.000015868 -0.000000115 0.000002791 5 6 0.000105353 -0.000164572 -0.000077586 6 6 0.000107454 0.000149718 0.000102756 7 1 -0.000038249 0.000044912 0.000039481 8 1 0.000002701 -0.000015992 0.000003042 9 1 -0.000041717 0.000044763 0.000037154 10 1 0.000003752 0.000006358 0.000014592 11 1 -0.000036929 -0.000057960 -0.000020223 12 1 -0.000038904 -0.000054329 -0.000021857 13 16 0.000030573 0.000044259 -0.000078223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193446 RMS 0.000066702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094536 RMS 0.000039182 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.28D-06 DEPred=-4.57D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3385D-02 Trust test= 1.15D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04385 0.07443 Eigenvalues --- 0.07444 0.07444 0.07475 0.07889 0.07889 Eigenvalues --- 0.12651 0.13580 0.13581 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17923 0.21473 0.27758 0.27758 0.36692 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.06485842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30524 -0.34334 0.03810 Iteration 1 RMS(Cart)= 0.00050341 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R2 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R3 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 R4 3.44369 0.00009 0.00024 0.00034 0.00057 3.44426 R5 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06278 R6 2.06240 0.00001 -0.00016 0.00015 -0.00001 2.06239 R7 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R8 3.44362 0.00009 0.00024 0.00033 0.00057 3.44418 R9 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06239 R10 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R11 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06278 R12 3.44366 0.00009 0.00024 0.00034 0.00057 3.44424 A1 1.90919 0.00007 0.00057 0.00016 0.00073 1.90992 A2 1.93898 0.00000 0.00002 -0.00003 -0.00001 1.93897 A3 1.87238 -0.00006 -0.00029 -0.00009 -0.00039 1.87199 A4 1.93899 0.00000 0.00002 -0.00003 -0.00001 1.93898 A5 1.87239 -0.00005 -0.00029 -0.00009 -0.00038 1.87202 A6 1.92951 0.00003 -0.00004 0.00008 0.00004 1.92954 A7 1.93900 0.00000 0.00002 -0.00003 -0.00001 1.93899 A8 1.90916 0.00007 0.00057 0.00017 0.00073 1.90989 A9 1.87237 -0.00006 -0.00029 -0.00009 -0.00039 1.87198 A10 1.93899 0.00000 0.00002 -0.00003 -0.00001 1.93898 A11 1.92956 0.00003 -0.00002 0.00007 0.00005 1.92961 A12 1.87237 -0.00006 -0.00030 -0.00010 -0.00039 1.87197 A13 1.93900 0.00000 0.00002 -0.00003 -0.00001 1.93899 A14 1.93896 0.00000 0.00002 -0.00003 -0.00001 1.93895 A15 1.92953 0.00003 -0.00003 0.00008 0.00005 1.92958 A16 1.90920 0.00007 0.00057 0.00017 0.00073 1.90993 A17 1.87238 -0.00005 -0.00029 -0.00009 -0.00038 1.87200 A18 1.87237 -0.00006 -0.00030 -0.00010 -0.00039 1.87198 A19 1.79286 0.00002 0.00019 0.00016 0.00036 1.79321 A20 1.79280 0.00002 0.00018 0.00017 0.00035 1.79316 A21 1.79287 0.00002 0.00020 0.00016 0.00036 1.79323 D1 3.04521 0.00000 -0.00001 0.00009 0.00008 3.04529 D2 1.18807 -0.00003 -0.00034 -0.00018 -0.00052 1.18755 D3 -1.18821 0.00003 0.00035 0.00019 0.00054 -1.18766 D4 -3.04534 0.00000 0.00002 -0.00008 -0.00006 -3.04540 D5 0.92851 0.00002 0.00017 0.00014 0.00031 0.92883 D6 -0.92862 -0.00001 -0.00016 -0.00013 -0.00029 -0.92891 D7 -3.04528 0.00000 0.00003 -0.00007 -0.00004 -3.04531 D8 -1.18819 0.00003 0.00035 0.00020 0.00056 -1.18763 D9 -0.92853 -0.00001 -0.00014 -0.00012 -0.00026 -0.92879 D10 0.92855 0.00001 0.00018 0.00016 0.00033 0.92889 D11 1.18820 -0.00003 -0.00032 -0.00017 -0.00049 1.18770 D12 3.04529 0.00000 0.00000 0.00010 0.00010 3.04539 D13 0.92838 0.00001 0.00011 0.00007 0.00018 0.92857 D14 -0.92875 -0.00002 -0.00021 -0.00020 -0.00041 -0.92916 D15 3.04512 0.00000 -0.00006 0.00002 -0.00004 3.04508 D16 1.18799 -0.00003 -0.00039 -0.00025 -0.00064 1.18735 D17 -1.18830 0.00003 0.00030 0.00012 0.00042 -1.18788 D18 -3.04543 0.00000 -0.00003 -0.00015 -0.00018 -3.04561 Item Value Threshold Converged? Maximum Force 0.000095 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.001594 0.000060 NO RMS Displacement 0.000503 0.000040 NO Predicted change in Energy=-2.864345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597185 0.868675 -0.030238 2 1 0 -0.986420 1.888383 -0.015385 3 1 0 -0.986912 0.343926 -0.904469 4 1 0 -0.848444 0.338881 0.890241 5 6 0 1.743579 -0.752636 -0.068852 6 6 0 1.744218 1.715400 1.351774 7 1 0 2.835097 -0.758564 -0.078449 8 1 0 1.356487 -1.188414 0.853831 9 1 0 1.369865 -1.288416 -0.943386 10 1 0 1.356846 1.136708 2.192101 11 1 0 2.835738 1.726002 1.351983 12 1 0 1.371098 2.740943 1.375803 13 16 0 1.210890 0.982931 -0.229669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091572 0.000000 3 H 1.091572 1.782083 0.000000 4 H 1.091373 1.800043 1.800052 0.000000 5 C 2.847686 3.798781 3.058804 2.971507 0.000000 6 C 2.847642 3.058665 3.798769 2.971484 2.847698 7 H 3.798788 4.649118 4.062702 3.963739 1.091577 8 H 2.971536 3.963765 3.306237 2.682476 1.091369 9 H 3.058785 4.062674 2.867133 3.306233 1.091573 10 H 2.971341 3.305890 3.963642 2.682289 2.971715 11 H 3.798750 4.062629 4.649125 3.963649 3.058633 12 H 3.058835 2.867081 4.062702 3.306364 3.798797 13 S 1.822625 2.386196 2.386214 2.431021 1.822584 6 7 8 9 10 6 C 0.000000 7 H 3.058767 0.000000 8 H 2.971602 1.800057 0.000000 9 H 3.798791 1.782068 1.800046 0.000000 10 H 1.091371 3.306460 2.682752 3.963922 0.000000 11 H 1.091571 2.866916 3.306079 4.062539 1.800052 12 H 1.091574 4.062596 3.963901 4.649126 1.800032 13 S 1.822611 2.386152 2.431031 2.386144 2.431033 11 12 13 11 H 0.000000 12 H 1.782089 0.000000 13 S 2.386191 2.386171 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): 5.9075084 5.9072814 3.6666410 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 185.9442523470 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= -0.000093 -0.000148 0.000253 Rot= 1.000000 -0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274387 A.U. after 8 cycles NFock= 8 Conv=0.13D-09 -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 -0.000007699 -0.000001255 0.000003511 2 1 0.000006040 0.000011863 0.000001913 3 1 0.000005202 -0.000006714 -0.000008063 4 1 -0.000009176 -0.000003759 0.000008790 5 6 0.000000013 -0.000008479 0.000003934 6 6 0.000001228 0.000000916 0.000008381 7 1 0.000007311 0.000006945 0.000003260 8 1 -0.000002638 -0.000010400 0.000009253 9 1 -0.000010092 0.000001435 -0.000006995 10 1 -0.000001275 -0.000002030 0.000013185 11 1 0.000008878 -0.000007729 -0.000006137 12 1 -0.000007427 0.000005668 -0.000006580 13 16 0.000009634 0.000013539 -0.000024452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024452 RMS 0.000008091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013575 RMS 0.000007378 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 1 2 3 4 5 6 DE= -3.37D-07 DEPred=-2.86D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00634 0.00635 0.00635 0.04218 0.07446 Eigenvalues --- 0.07446 0.07447 0.07481 0.07892 0.07892 Eigenvalues --- 0.12044 0.13587 0.13588 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21354 0.27758 0.27758 0.37160 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39848 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: 1.18895 -0.22397 0.03566 -0.00064 Iteration 1 RMS(Cart)= 0.00008843 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R2 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R3 2.06240 0.00001 0.00003 0.00001 0.00003 2.06243 R4 3.44426 0.00001 0.00004 0.00002 0.00005 3.44432 R5 2.06278 0.00001 0.00001 0.00001 0.00002 2.06280 R6 2.06239 0.00001 0.00003 0.00000 0.00003 2.06242 R7 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R8 3.44418 0.00001 0.00003 0.00002 0.00005 3.44424 R9 2.06239 0.00001 0.00003 0.00001 0.00003 2.06242 R10 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R11 2.06278 0.00001 0.00001 0.00001 0.00002 2.06279 R12 3.44424 0.00001 0.00003 0.00002 0.00005 3.44429 A1 1.90992 0.00001 0.00007 0.00001 0.00008 1.91001 A2 1.93897 0.00000 -0.00002 0.00003 0.00001 1.93898 A3 1.87199 -0.00001 -0.00005 -0.00004 -0.00009 1.87190 A4 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A5 1.87202 -0.00001 -0.00005 -0.00005 -0.00009 1.87192 A6 1.92954 0.00001 0.00006 0.00002 0.00008 1.92963 A7 1.93899 0.00000 -0.00002 0.00003 0.00001 1.93900 A8 1.90989 0.00001 0.00007 0.00001 0.00008 1.90997 A9 1.87198 -0.00001 -0.00005 -0.00004 -0.00009 1.87189 A10 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93898 A11 1.92961 0.00001 0.00006 0.00002 0.00008 1.92969 A12 1.87197 -0.00001 -0.00005 -0.00004 -0.00009 1.87188 A13 1.93899 0.00000 -0.00002 0.00003 0.00001 1.93899 A14 1.93895 0.00000 -0.00002 0.00003 0.00001 1.93896 A15 1.92958 0.00001 0.00006 0.00002 0.00008 1.92966 A16 1.90993 0.00001 0.00007 0.00001 0.00008 1.91001 A17 1.87200 -0.00001 -0.00005 -0.00005 -0.00009 1.87191 A18 1.87198 -0.00001 -0.00005 -0.00004 -0.00009 1.87188 A19 1.79321 0.00000 0.00007 -0.00005 0.00002 1.79323 A20 1.79316 0.00000 0.00007 -0.00005 0.00002 1.79318 A21 1.79323 0.00000 0.00007 -0.00005 0.00002 1.79325 D1 3.04529 0.00000 0.00004 -0.00003 0.00002 3.04531 D2 1.18755 0.00000 -0.00007 0.00006 -0.00002 1.18753 D3 -1.18766 0.00000 0.00008 -0.00006 0.00002 -1.18764 D4 -3.04540 0.00000 -0.00004 0.00003 -0.00002 -3.04542 D5 0.92883 0.00000 0.00006 -0.00004 0.00002 0.92885 D6 -0.92891 0.00000 -0.00006 0.00004 -0.00002 -0.92893 D7 -3.04531 0.00000 -0.00004 0.00003 -0.00001 -3.04532 D8 -1.18763 0.00000 0.00008 -0.00005 0.00003 -1.18760 D9 -0.92879 0.00000 -0.00005 0.00005 -0.00001 -0.92880 D10 0.92889 0.00000 0.00006 -0.00004 0.00002 0.92891 D11 1.18770 0.00000 -0.00007 0.00006 -0.00001 1.18770 D12 3.04539 0.00000 0.00005 -0.00002 0.00002 3.04541 D13 0.92857 0.00000 0.00004 -0.00007 -0.00002 0.92854 D14 -0.92916 0.00000 -0.00008 0.00002 -0.00006 -0.92922 D15 3.04508 0.00000 0.00003 -0.00005 -0.00003 3.04505 D16 1.18735 0.00000 -0.00009 0.00003 -0.00006 1.18729 D17 -1.18788 0.00000 0.00006 -0.00009 -0.00003 -1.18791 D18 -3.04561 0.00000 -0.00006 0.00000 -0.00006 -3.04567 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000284 0.000060 NO RMS Displacement 0.000088 0.000040 NO Predicted change in Energy=-7.435017D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597231 0.868666 -0.030223 2 1 0 -0.986372 1.888420 -0.015385 3 1 0 -0.986859 0.343905 -0.904503 4 1 0 -0.848595 0.338874 0.890249 5 6 0 1.743592 -0.752675 -0.068848 6 6 0 1.744227 1.715416 1.351815 7 1 0 2.835120 -0.758489 -0.078454 8 1 0 1.356541 -1.188558 0.853821 9 1 0 1.369840 -1.288365 -0.943433 10 1 0 1.356867 1.136805 2.192224 11 1 0 2.835756 1.725939 1.351936 12 1 0 1.371097 2.740968 1.375726 13 16 0 1.210874 0.982915 -0.229637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782150 0.000000 4 H 1.091390 1.800069 1.800077 0.000000 5 C 2.847752 3.798808 3.058786 2.971663 0.000000 6 C 2.847708 3.058649 3.798795 2.971638 2.847763 7 H 3.798815 4.649076 4.062654 3.963881 1.091586 8 H 2.971687 3.963906 3.306307 2.682722 1.091385 9 H 3.058774 4.062630 2.867028 3.306319 1.091582 10 H 2.971476 3.305939 3.963769 2.682516 2.971891 11 H 3.798774 4.062589 4.649078 3.963779 3.058591 12 H 3.058843 2.867000 4.062673 3.306474 3.798827 13 S 1.822653 2.386155 2.386171 2.431120 1.822611 6 7 8 9 10 6 C 0.000000 7 H 3.058746 0.000000 8 H 2.971761 1.800082 0.000000 9 H 3.798819 1.782134 1.800071 0.000000 10 H 1.091387 3.306562 2.683027 3.964083 0.000000 11 H 1.091581 2.866775 3.306129 4.062469 1.800077 12 H 1.091583 4.062536 3.964059 4.649088 1.800059 13 S 1.822639 2.386109 2.431130 2.386102 2.431133 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386148 2.386129 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): 5.9073508 5.9071221 3.6665068 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 185.9417393651 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= -0.000014 -0.000021 0.000036 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274395 A.U. after 7 cycles NFock= 7 Conv=0.38D-09 -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 0.000001025 0.000000282 0.000000614 2 1 -0.000000199 0.000002273 -0.000001485 3 1 -0.000001195 0.000001049 -0.000001521 4 1 -0.000000410 0.000001191 0.000000189 5 6 -0.000001619 0.000000017 0.000001483 6 6 -0.000000163 -0.000001313 -0.000000373 7 1 0.000000571 -0.000002136 -0.000000185 8 1 -0.000001348 -0.000000445 0.000000979 9 1 -0.000000593 -0.000001746 -0.000000719 10 1 0.000000061 0.000000180 0.000000267 11 1 0.000002151 -0.000000006 0.000000081 12 1 0.000002026 0.000001733 -0.000000586 13 16 -0.000000306 -0.000001081 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002273 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001560 RMS 0.000000853 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 1 2 3 4 5 6 7 DE= -7.99D-09 DEPred=-7.44D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.49D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00632 0.00635 0.00635 0.04035 0.07446 Eigenvalues --- 0.07446 0.07446 0.07640 0.07893 0.07893 Eigenvalues --- 0.11805 0.13587 0.13588 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.21425 0.27758 0.27758 0.36688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89808 0.14399 -0.05491 0.01379 -0.00095 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44432 0.00000 0.00000 0.00000 0.00000 3.44432 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R8 3.44424 0.00000 0.00000 0.00000 0.00000 3.44424 R9 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 A1 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.91000 A2 1.93898 0.00000 0.00000 0.00001 0.00000 1.93898 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A4 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A5 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A6 1.92963 0.00000 0.00000 0.00000 0.00001 1.92963 A7 1.93900 0.00000 0.00000 0.00001 0.00000 1.93900 A8 1.90997 0.00000 0.00000 -0.00001 -0.00001 1.90996 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93898 0.00000 0.00000 0.00001 0.00000 1.93898 A11 1.92969 0.00000 0.00000 0.00000 0.00001 1.92970 A12 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A13 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A14 1.93896 0.00000 0.00000 0.00001 0.00000 1.93896 A15 1.92966 0.00000 0.00000 0.00000 0.00001 1.92967 A16 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.91000 A17 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A18 1.87188 0.00000 0.00000 0.00000 0.00000 1.87189 A19 1.79323 0.00000 0.00001 0.00000 0.00001 1.79325 A20 1.79318 0.00000 0.00001 0.00000 0.00001 1.79319 A21 1.79325 0.00000 0.00001 0.00000 0.00001 1.79327 D1 3.04531 0.00000 0.00001 0.00001 0.00001 3.04532 D2 1.18753 0.00000 -0.00001 0.00000 -0.00001 1.18753 D3 -1.18764 0.00000 0.00001 0.00000 0.00000 -1.18764 D4 -3.04542 0.00000 -0.00001 -0.00001 -0.00002 -3.04544 D5 0.92885 0.00000 0.00001 0.00000 0.00001 0.92886 D6 -0.92893 0.00000 -0.00001 0.00000 -0.00001 -0.92894 D7 -3.04532 0.00000 -0.00001 -0.00001 -0.00002 -3.04533 D8 -1.18760 0.00000 0.00001 0.00000 0.00001 -1.18760 D9 -0.92880 0.00000 -0.00001 0.00000 -0.00001 -0.92881 D10 0.92891 0.00000 0.00001 0.00000 0.00001 0.92892 D11 1.18770 0.00000 -0.00001 0.00000 -0.00001 1.18769 D12 3.04541 0.00000 0.00001 0.00001 0.00002 3.04543 D13 0.92854 0.00000 0.00001 -0.00001 0.00000 0.92854 D14 -0.92922 0.00000 -0.00001 -0.00002 -0.00003 -0.92924 D15 3.04505 0.00000 0.00001 -0.00001 0.00000 3.04505 D16 1.18729 0.00000 -0.00001 -0.00001 -0.00002 1.18727 D17 -1.18791 0.00000 0.00001 -0.00002 -0.00001 -1.18792 D18 -3.04567 0.00000 -0.00001 -0.00003 -0.00003 -3.04570 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000055 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.568213D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4353 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0951 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2521 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0958 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2532 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5595 -DE/DX = 0.0 ! ! A7 A(7,5,8) 111.0963 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.4335 -DE/DX = 0.0 ! ! A9 A(7,5,13) 107.2513 -DE/DX = 0.0 ! ! A10 A(8,5,9) 111.0956 -DE/DX = 0.0 ! ! A11 A(8,5,13) 110.5633 -DE/DX = 0.0 ! ! A12 A(9,5,13) 107.251 -DE/DX = 0.0 ! ! A13 A(10,6,11) 111.096 -DE/DX = 0.0 ! ! A14 A(10,6,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,6,13) 110.5615 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.4357 -DE/DX = 0.0 ! ! A17 A(11,6,13) 107.2525 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.2511 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7447 -DE/DX = 0.0 ! ! A20 A(1,13,6) 102.7414 -DE/DX = 0.0 ! ! A21 A(5,13,6) 102.7459 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.4832 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 68.0406 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0469 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -174.4896 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.219 -DE/DX = 0.0 ! ! D6 D(4,1,13,6) -53.2237 -DE/DX = 0.0 ! ! D7 D(7,5,13,1) -174.4839 -DE/DX = 0.0 ! ! D8 D(7,5,13,6) -68.0447 -DE/DX = 0.0 ! ! D9 D(8,5,13,1) -53.2165 -DE/DX = 0.0 ! ! D10 D(8,5,13,6) 53.2228 -DE/DX = 0.0 ! ! D11 D(9,5,13,1) 68.05 -DE/DX = 0.0 ! ! D12 D(9,5,13,6) 174.4892 -DE/DX = 0.0 ! ! D13 D(10,6,13,1) 53.2016 -DE/DX = 0.0 ! ! D14 D(10,6,13,5) -53.2402 -DE/DX = 0.0 ! ! D15 D(11,6,13,1) 174.4684 -DE/DX = 0.0 ! ! D16 D(11,6,13,5) 68.0267 -DE/DX = 0.0 ! ! D17 D(12,6,13,1) -68.0621 -DE/DX = 0.0 ! ! D18 D(12,6,13,5) -174.5039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597231 0.868666 -0.030223 2 1 0 -0.986372 1.888420 -0.015385 3 1 0 -0.986859 0.343905 -0.904503 4 1 0 -0.848595 0.338874 0.890249 5 6 0 1.743592 -0.752675 -0.068848 6 6 0 1.744227 1.715416 1.351815 7 1 0 2.835120 -0.758489 -0.078454 8 1 0 1.356541 -1.188558 0.853821 9 1 0 1.369840 -1.288365 -0.943433 10 1 0 1.356867 1.136805 2.192224 11 1 0 2.835756 1.725939 1.351936 12 1 0 1.371097 2.740968 1.375726 13 16 0 1.210874 0.982915 -0.229637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782150 0.000000 4 H 1.091390 1.800069 1.800077 0.000000 5 C 2.847752 3.798808 3.058786 2.971663 0.000000 6 C 2.847708 3.058649 3.798795 2.971638 2.847763 7 H 3.798815 4.649076 4.062654 3.963881 1.091586 8 H 2.971687 3.963906 3.306307 2.682722 1.091385 9 H 3.058774 4.062630 2.867028 3.306319 1.091582 10 H 2.971476 3.305939 3.963769 2.682516 2.971891 11 H 3.798774 4.062589 4.649078 3.963779 3.058591 12 H 3.058843 2.867000 4.062673 3.306474 3.798827 13 S 1.822653 2.386155 2.386171 2.431120 1.822611 6 7 8 9 10 6 C 0.000000 7 H 3.058746 0.000000 8 H 2.971761 1.800082 0.000000 9 H 3.798819 1.782134 1.800071 0.000000 10 H 1.091387 3.306562 2.683027 3.964083 0.000000 11 H 1.091581 2.866775 3.306129 4.062469 1.800077 12 H 1.091583 4.062536 3.964059 4.649088 1.800059 13 S 1.822639 2.386109 2.431130 2.386102 2.431133 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386148 2.386129 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): 5.9073508 5.9071221 3.6665068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00491 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48796 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59305 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80389 0.80390 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162910 0.381890 0.381889 0.376171 -0.030112 -0.030114 2 H 0.381890 0.462081 -0.014791 -0.018450 0.002099 -0.000572 3 H 0.381889 -0.014791 0.462079 -0.018450 -0.000572 0.002099 4 H 0.376171 -0.018450 -0.018450 0.492236 -0.004101 -0.004101 5 C -0.030112 0.002099 -0.000572 -0.004101 5.162908 -0.030112 6 C -0.030114 -0.000572 0.002099 -0.004101 -0.030112 5.162908 7 H 0.002099 -0.000052 0.000001 0.000005 0.381890 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376173 -0.004099 9 H -0.000572 0.000001 0.001494 -0.000283 0.381891 0.002099 10 H -0.004102 -0.000283 0.000005 0.004025 -0.004099 0.376171 11 H 0.002099 0.000001 -0.000053 0.000005 -0.000573 0.381889 12 H -0.000571 0.001494 0.000001 -0.000283 0.002099 0.381891 13 S 0.250604 -0.030590 -0.030589 -0.032214 0.250598 0.250603 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000572 -0.004102 0.002099 -0.000571 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000053 0.000001 4 H 0.000005 0.004024 -0.000283 0.004025 0.000005 -0.000283 5 C 0.381890 0.376173 0.381891 -0.004099 -0.000573 0.002099 6 C -0.000573 -0.004099 0.002099 0.376171 0.381889 0.381891 7 H 0.462085 -0.018449 -0.014792 -0.000283 0.001495 0.000001 8 H -0.018449 0.492228 -0.018450 0.004022 -0.000283 0.000005 9 H -0.014792 -0.018450 0.462083 0.000005 0.000001 -0.000052 10 H -0.000283 0.004022 0.000005 0.492234 -0.018448 -0.018452 11 H 0.001495 -0.000283 0.000001 -0.018448 0.462085 -0.014791 12 H 0.000001 0.000005 -0.000052 -0.018452 -0.014791 0.462080 13 S -0.030591 -0.032213 -0.030592 -0.032214 -0.030589 -0.030592 13 1 C 0.250604 2 H -0.030590 3 H -0.030589 4 H -0.032214 5 C 0.250598 6 C 0.250603 7 H -0.030591 8 H -0.032213 9 H -0.030592 10 H -0.032214 11 H -0.030589 12 H -0.030592 13 S 14.971369 Mulliken charges: 1 1 C -0.488090 2 H 0.217168 3 H 0.217169 4 H 0.201416 5 C -0.488090 6 C -0.488089 7 H 0.217166 8 H 0.201420 9 H 0.217168 10 H 0.201418 11 H 0.217162 12 H 0.217171 13 S 0.557010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147664 6 C 0.147663 13 S 0.557010 Electronic spatial extent (au): = 666.3343 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7255 Y= 3.0789 Z= 1.7507 Tot= 5.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0260 YY= -22.6969 ZZ= -27.6273 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0907 YY= 0.4199 ZZ= -4.5106 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.8639 YYY= -53.9822 ZZZ= -13.7102 XYY= -23.8568 XXY= -16.4908 XXZ= 0.5301 XZZ= -29.0579 YZZ= -20.6621 YYZ= 1.3362 XYZ= 7.9289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5805 YYYY= -253.3847 ZZZZ= -124.3002 XXXY= -48.3371 XXXZ= -22.2398 YYYX= -49.4161 YYYZ= -23.7889 ZZZX= -30.4841 ZZZY= -34.7275 XXYY= -98.1499 XXZZ= -84.6377 YYZZ= -63.2688 XXYZ= 1.1264 YYXZ= 0.6218 ZZXY= -13.9160 N-N= 1.859417393651D+02 E-N=-1.583507610559D+03 KE= 5.151295274972D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\02- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9\\Title Card Required\\1,1\C,-0.5972310773,0.868 66553,-0.0302231316\H,-0.9863718168,1.8884196145,-0.0153854255\H,-0.98 6859331,0.3439045709,-0.9045033141\H,-0.8485947179,0.3388739177,0.8902 488157\C,1.7435923042,-0.7526747287,-0.068848399\C,1.7442265494,1.7154 161539,1.3518147719\H,2.8351204496,-0.758489118,-0.0784544681\H,1.3565 405443,-1.1885577982,0.8538205326\H,1.3698403894,-1.2883646831,-0.9434 325082\H,1.3568670049,1.1368045128,2.1922240597\H,2.8357563745,1.72593 87492,1.3519363897\H,1.3710969972,2.7409675715,1.375726001\S,1.2108744 695,0.9829146476,-0.2296368541\\Version=ES64L-G09RevD.01\HF=-517.68327 44\RMSD=3.797e-10\RMSF=1.120e-06\Dipole=-0.1193815,-0.1797942,0.312402 3\Quadrupole=3.0413389,0.3121619,-3.3535008,1.3730657,2.8075764,3.1343 888\PG=C01 [X(C3H9S1)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 8 minutes 4.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:10:30 2014.