Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86326/Gau-28357.inp" -scrdir="/home/scan-user-1/run/86326/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28358. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341172.cx1b/rwf -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-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; ----------------------- [S(CH3)3]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.74478 1.81316 -0.00113 H -1.21577 2.68411 0.38598 H -1.60051 1.68496 -1.07392 H -2.79932 1.84563 0.27299 C 0.74194 0.24533 0.13046 H 1.26939 1.1181 0.51567 H 1.20344 -0.67566 0.48711 H 0.64724 0.26593 -0.95532 C -1.85457 -1.12511 -0.05611 H -1.70602 -0.96377 -1.12379 H -1.38705 -2.04638 0.29163 H -2.90764 -1.09404 0.22381 S -1.00701 0.29692 0.90262 Add virtual bond connecting atoms S13 and C5 Dist= 3.61D+00. Add virtual bond connecting atoms S13 and C9 Dist= 3.62D+00. Add virtual bond connecting atoms S13 and C1 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,13) 1.9131 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,13) 1.9125 estimate D2E/DX2 ! ! R9 R(9,10) 1.09 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,13) 1.913 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.2874 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8772 estimate D2E/DX2 ! ! A3 A(2,1,13) 106.1605 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.2741 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.7043 estimate D2E/DX2 ! ! A6 A(4,1,13) 106.1338 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.852 estimate D2E/DX2 ! ! A8 A(6,5,8) 112.2636 estimate D2E/DX2 ! ! A9 A(6,5,13) 106.1537 estimate D2E/DX2 ! ! A10 A(7,5,8) 112.2475 estimate D2E/DX2 ! ! A11 A(7,5,13) 106.1315 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.7951 estimate D2E/DX2 ! ! A13 A(10,9,11) 112.2796 estimate D2E/DX2 ! ! A14 A(10,9,12) 112.27 estimate D2E/DX2 ! ! A15 A(10,9,13) 108.6932 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.8857 estimate D2E/DX2 ! ! A17 A(11,9,13) 106.1617 estimate D2E/DX2 ! ! A18 A(12,9,13) 106.1483 estimate D2E/DX2 ! ! A19 A(1,13,5) 100.5625 estimate D2E/DX2 ! ! A20 A(1,13,9) 100.4592 estimate D2E/DX2 ! ! A21 A(5,13,9) 100.531 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -69.5512 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -172.4648 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 51.445 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -51.4686 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 172.4103 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 69.4967 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 69.4135 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 172.269 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -172.5813 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -69.7258 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -51.5998 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 51.2557 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 51.0431 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -51.896 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 172.0247 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 69.0856 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -69.9194 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -172.8586 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 -1.744775 1.813155 -0.001131 2 1 0 -1.215771 2.684107 0.385984 3 1 0 -1.600512 1.684964 -1.073917 4 1 0 -2.799320 1.845632 0.272991 5 6 0 0.741937 0.245327 0.130464 6 1 0 1.269393 1.118095 0.515672 7 1 0 1.203439 -0.675657 0.487109 8 1 0 0.647239 0.265934 -0.955315 9 6 0 -1.854567 -1.125106 -0.056109 10 1 0 -1.706021 -0.963768 -1.123794 11 1 0 -1.387046 -2.046383 0.291625 12 1 0 -2.907637 -1.094035 0.223807 13 16 0 -1.007015 0.296916 0.902615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090074 0.000000 3 H 1.090007 1.810421 0.000000 4 H 1.090075 1.795393 1.810281 0.000000 5 C 2.942641 3.137763 3.001692 3.888675 0.000000 6 H 3.136145 2.940281 3.329338 4.140366 1.090100 7 H 3.889027 4.141355 3.983902 4.735486 1.090134 8 H 3.004345 3.334284 2.660845 3.985342 1.090096 9 C 2.940825 3.887623 2.999495 3.134669 2.941892 10 H 2.995526 3.978287 2.651302 3.322505 3.004592 11 H 3.887121 4.734530 3.979098 4.140368 3.132168 12 H 3.139204 4.142833 3.333991 2.942073 3.888701 13 S 1.913120 2.451360 2.487086 2.450980 1.912514 6 7 8 9 10 6 H 0.000000 7 H 1.795191 0.000000 8 H 1.810264 1.810121 0.000000 9 C 3.888189 3.138231 3.000433 0.000000 10 H 3.984356 3.338109 2.660523 1.089976 0.000000 11 H 4.137727 2.937297 3.322647 1.090067 1.810307 12 H 4.735640 4.140690 3.984594 1.090080 1.810215 13 S 2.450733 2.450439 2.487855 1.913019 2.486819 11 12 13 11 H 0.000000 12 H 1.795484 0.000000 13 S 2.451282 2.451100 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): 5.4775310 5.4713616 3.4728246 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 180.2025822513 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= 5.43D-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=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.677001002 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16325 -10.42229 -10.42227 -10.42224 -8.22019 Alpha occ. eigenvalues -- -6.18259 -6.18259 -6.17729 -1.03982 -0.91007 Alpha occ. eigenvalues -- -0.90999 -0.81689 -0.65857 -0.64944 -0.64939 Alpha occ. eigenvalues -- -0.61993 -0.61981 -0.60422 -0.57140 -0.57130 Alpha occ. eigenvalues -- -0.51859 Alpha virt. eigenvalues -- -0.19687 -0.19664 -0.16202 -0.10040 -0.05799 Alpha virt. eigenvalues -- -0.04814 -0.04805 -0.02946 -0.02937 -0.00186 Alpha virt. eigenvalues -- -0.00118 0.01471 0.15948 0.17718 0.17721 Alpha virt. eigenvalues -- 0.22875 0.22889 0.25904 0.36358 0.39434 Alpha virt. eigenvalues -- 0.39439 0.46304 0.47985 0.48006 0.56636 Alpha virt. eigenvalues -- 0.57343 0.59528 0.59590 0.64593 0.64600 Alpha virt. eigenvalues -- 0.65223 0.67919 0.68811 0.68827 0.71520 Alpha virt. eigenvalues -- 0.72004 0.72024 0.78902 0.78914 1.08449 Alpha virt. eigenvalues -- 1.10615 1.10677 1.21632 1.23410 1.23437 Alpha virt. eigenvalues -- 1.30022 1.30023 1.37067 1.72109 1.81701 Alpha virt. eigenvalues -- 1.81712 1.82057 1.82278 1.82557 1.82560 Alpha virt. eigenvalues -- 1.84416 1.84427 1.87722 1.87732 1.89119 Alpha virt. eigenvalues -- 2.15517 2.15854 2.15862 2.16722 2.17010 Alpha virt. eigenvalues -- 2.17032 2.35664 2.39493 2.39547 2.59727 Alpha virt. eigenvalues -- 2.59739 2.62116 2.63416 2.63939 2.63946 Alpha virt. eigenvalues -- 2.94428 2.99456 2.99478 3.18930 3.20563 Alpha virt. eigenvalues -- 3.20575 3.22283 3.22379 3.22382 3.68539 Alpha virt. eigenvalues -- 4.18956 4.23443 4.23462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135495 0.381030 0.377327 0.381035 -0.023433 -0.000444 2 H 0.381030 0.463926 -0.018796 -0.015951 -0.000438 0.001229 3 H 0.377327 -0.018796 0.491308 -0.018816 -0.003143 -0.000183 4 H 0.381035 -0.015951 -0.018816 0.463984 0.001552 -0.000008 5 C -0.023433 -0.000438 -0.003143 0.001552 5.135744 0.381030 6 H -0.000444 0.001229 -0.000183 -0.000008 0.381030 0.463999 7 H 0.001553 -0.000009 0.000015 -0.000040 0.381025 -0.015954 8 H -0.003137 -0.000181 0.003535 0.000015 0.377323 -0.018801 9 C -0.023493 0.001555 -0.003174 -0.000429 -0.023462 0.001553 10 H -0.003191 0.000017 0.003601 -0.000184 -0.003130 0.000014 11 H 0.001555 -0.000040 0.000016 -0.000009 -0.000452 -0.000008 12 H -0.000418 -0.000009 -0.000182 0.001219 0.001554 -0.000040 13 S 0.241686 -0.028988 -0.031966 -0.029017 0.241675 -0.029007 7 8 9 10 11 12 1 C 0.001553 -0.003137 -0.023493 -0.003191 0.001555 -0.000418 2 H -0.000009 -0.000181 0.001555 0.000017 -0.000040 -0.000009 3 H 0.000015 0.003535 -0.003174 0.003601 0.000016 -0.000182 4 H -0.000040 0.000015 -0.000429 -0.000184 -0.000009 0.001219 5 C 0.381025 0.377323 -0.023462 -0.003130 -0.000452 0.001554 6 H -0.015954 -0.018801 0.001553 0.000014 -0.000008 -0.000040 7 H 0.463992 -0.018821 -0.000441 -0.000181 0.001238 -0.000009 8 H -0.018821 0.491215 -0.003148 0.003537 -0.000184 0.000016 9 C -0.000441 -0.003148 5.135528 0.377336 0.381021 0.381052 10 H -0.000181 0.003537 0.377336 0.491354 -0.018799 -0.018824 11 H 0.001238 -0.000184 0.381021 -0.018799 0.464047 -0.015941 12 H -0.000009 0.000016 0.381052 -0.018824 -0.015941 0.463854 13 S -0.029031 -0.031913 0.241694 -0.031991 -0.028985 -0.029013 13 1 C 0.241686 2 H -0.028988 3 H -0.031966 4 H -0.029017 5 C 0.241675 6 H -0.029007 7 H -0.029031 8 H -0.031913 9 C 0.241694 10 H -0.031991 11 H -0.028985 12 H -0.029013 13 S 15.049153 Mulliken charges: 1 1 C -0.465565 2 H 0.216655 3 H 0.200457 4 H 0.216648 5 C -0.465846 6 H 0.216618 7 H 0.216662 8 H 0.200542 9 C -0.465592 10 H 0.200441 11 H 0.216540 12 H 0.216740 13 S 0.495701 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168194 5 C 0.167976 9 C 0.168129 13 S 0.495701 Electronic spatial extent (au): = 606.6325 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5974 Y= 1.4886 Z= 0.4913 Tot= 4.8573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2935 YY= -22.2139 ZZ= -30.6823 XY= -1.4360 XZ= 0.0383 YZ= 0.2844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4364 YY= 1.5160 ZZ= -6.9524 XY= -1.4360 XZ= 0.0383 YZ= 0.2844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.1384 YYY= -20.3118 ZZZ= -35.1513 XYY= 18.2236 XXY= -5.9624 XXZ= -7.2591 XZZ= 30.5144 YZZ= -9.2156 YYZ= -6.9822 XYZ= -0.2062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4607 YYYY= -214.4805 ZZZZ= -109.8190 XXXY= 21.1407 XXXZ= 16.3404 YYYX= 16.5939 YYYZ= -7.3083 ZZZX= 29.7245 ZZZY= -11.8902 XXYY= -84.5449 XXZZ= -86.2123 YYZZ= -58.4593 XXYZ= -2.0120 YYXZ= 7.4657 ZZXY= 9.2962 N-N= 1.802025822513D+02 E-N=-1.572063620943D+03 KE= 5.149121615707D+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 0.008163847 -0.016869673 0.011295559 2 1 -0.000049959 0.000084976 -0.000046954 3 1 -0.000050706 0.000078116 0.000323090 4 1 -0.000041352 0.000096260 -0.000034739 5 6 -0.019370056 0.000520802 0.009746405 6 1 0.000088834 -0.000008159 -0.000029393 7 1 0.000089240 0.000023191 -0.000032544 8 1 -0.000025081 0.000015110 0.000380570 9 6 0.009366095 0.015778362 0.011892273 10 1 -0.000038086 -0.000099297 0.000290366 11 1 -0.000073617 -0.000088987 -0.000031803 12 1 -0.000037896 -0.000088188 -0.000033543 13 16 0.001978738 0.000557487 -0.033719287 ------------------------------------------------------------------- Cartesian Forces: Max 0.033719287 RMS 0.008116193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021707282 RMS 0.005280000 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 --- 0.00230 0.00230 0.00230 0.05837 0.07541 Eigenvalues --- 0.07552 0.07553 0.07889 0.07890 0.07890 Eigenvalues --- 0.12695 0.12719 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18905 0.18910 0.18936 0.34797 Eigenvalues --- 0.34801 0.34802 0.34803 0.34804 0.34804 Eigenvalues --- 0.34805 0.34812 0.34815 RFO step: Lambda=-7.34807141D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03960804 RMS(Int)= 0.00031300 Iteration 2 RMS(Cart)= 0.00051096 RMS(Int)= 0.00005318 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 0.00003 0.00000 0.00008 0.00008 2.06002 R2 2.05981 -0.00033 0.00000 -0.00094 -0.00094 2.05888 R3 2.05994 0.00003 0.00000 0.00009 0.00009 2.06004 R4 3.61527 -0.02171 0.00000 -0.11053 -0.11053 3.50474 R5 2.05999 0.00003 0.00000 0.00007 0.00007 2.06006 R6 2.06005 0.00001 0.00000 0.00002 0.00002 2.06008 R7 2.05998 -0.00038 0.00000 -0.00106 -0.00106 2.05892 R8 3.61413 -0.02165 0.00000 -0.11007 -0.11007 3.50406 R9 2.05976 -0.00030 0.00000 -0.00086 -0.00086 2.05890 R10 2.05993 0.00003 0.00000 0.00009 0.00009 2.06002 R11 2.05995 0.00003 0.00000 0.00007 0.00007 2.06003 R12 3.61508 -0.02168 0.00000 -0.11036 -0.11036 3.50472 A1 1.95979 -0.00008 0.00000 -0.00052 -0.00052 1.95926 A2 1.93517 -0.00011 0.00000 -0.00062 -0.00062 1.93455 A3 1.85285 0.00013 0.00000 0.00079 0.00079 1.85364 A4 1.95955 -0.00007 0.00000 -0.00037 -0.00037 1.95918 A5 1.89725 0.00001 0.00000 0.00006 0.00006 1.89730 A6 1.85238 0.00014 0.00000 0.00084 0.00084 1.85322 A7 1.93473 -0.00009 0.00000 -0.00040 -0.00040 1.93433 A8 1.95937 -0.00003 0.00000 -0.00029 -0.00029 1.95908 A9 1.85273 0.00013 0.00000 0.00080 0.00080 1.85354 A10 1.95909 -0.00001 0.00000 -0.00009 -0.00009 1.95900 A11 1.85234 0.00015 0.00000 0.00097 0.00097 1.85331 A12 1.89883 -0.00014 0.00000 -0.00089 -0.00089 1.89794 A13 1.95965 -0.00008 0.00000 -0.00050 -0.00050 1.95915 A14 1.95948 -0.00006 0.00000 -0.00028 -0.00028 1.95920 A15 1.89705 0.00003 0.00000 0.00020 0.00020 1.89725 A16 1.93532 -0.00012 0.00000 -0.00076 -0.00076 1.93456 A17 1.85287 0.00014 0.00000 0.00079 0.00079 1.85366 A18 1.85264 0.00012 0.00000 0.00072 0.00072 1.85335 A19 1.75515 0.00086 0.00000 0.01356 0.01336 1.76851 A20 1.75334 0.00101 0.00000 0.01464 0.01446 1.76780 A21 1.75460 0.00089 0.00000 0.01376 0.01357 1.76817 D1 -1.21390 0.00069 0.00000 0.01052 0.01056 -1.20334 D2 -3.01008 -0.00068 0.00000 -0.01041 -0.01045 -3.02053 D3 0.89788 0.00068 0.00000 0.01038 0.01042 0.90830 D4 -0.89830 -0.00069 0.00000 -0.01056 -0.01060 -0.90889 D5 3.00913 0.00068 0.00000 0.01045 0.01049 3.01962 D6 1.21295 -0.00068 0.00000 -0.01049 -0.01053 1.20242 D7 1.21149 -0.00075 0.00000 -0.01068 -0.01072 1.20078 D8 3.00666 0.00071 0.00000 0.01099 0.01103 3.01769 D9 -3.01211 -0.00071 0.00000 -0.01028 -0.01032 -3.02243 D10 -1.21695 0.00075 0.00000 0.01138 0.01142 -1.20552 D11 -0.90059 -0.00072 0.00000 -0.01031 -0.01035 -0.91094 D12 0.89458 0.00074 0.00000 0.01135 0.01139 0.90597 D13 0.89087 0.00069 0.00000 0.01194 0.01198 0.90285 D14 -0.90576 -0.00065 0.00000 -0.00882 -0.00886 -0.91462 D15 3.00240 0.00069 0.00000 0.01190 0.01195 3.01434 D16 1.20577 -0.00065 0.00000 -0.00886 -0.00890 1.19687 D17 -1.22032 0.00068 0.00000 0.01176 0.01180 -1.20852 D18 -3.01695 -0.00067 0.00000 -0.00900 -0.00905 -3.02600 Item Value Threshold Converged? Maximum Force 0.021707 0.000002 NO RMS Force 0.005280 0.000001 NO Maximum Displacement 0.087195 0.000006 NO RMS Displacement 0.040003 0.000004 NO Predicted change in Energy=-3.819791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724781 1.775837 0.001067 2 1 0 -1.194631 2.643637 0.393767 3 1 0 -1.585805 1.658665 -1.073172 4 1 0 -2.778131 1.805806 0.280220 5 6 0 0.699207 0.247136 0.128907 6 1 0 1.223252 1.119696 0.519316 7 1 0 1.157345 -0.673839 0.489923 8 1 0 0.615579 0.267961 -0.957214 9 6 0 -1.831892 -1.089718 -0.052666 10 1 0 -1.688301 -0.939742 -1.122220 11 1 0 -1.364100 -2.008340 0.301821 12 1 0 -2.883773 -1.055460 0.231466 13 16 0 -1.004624 0.297544 0.858785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090114 0.000000 3 H 1.089510 1.809723 0.000000 4 H 1.090125 1.795084 1.809686 0.000000 5 C 2.868622 3.065941 2.942566 3.813690 0.000000 6 H 3.064310 2.860824 3.273730 4.066814 1.090139 7 H 3.813993 4.067761 3.925393 4.656242 1.090145 8 H 2.944364 3.278086 2.606453 3.926001 1.089535 9 C 2.868060 3.813573 2.942040 3.064350 2.868207 10 H 2.938958 3.922057 2.600890 3.269955 2.945199 11 H 3.813205 4.655970 3.922586 4.067881 3.061749 12 H 3.067995 4.069750 3.279219 2.863631 3.813794 13 S 1.854631 2.399269 2.433696 2.398941 1.854267 6 7 8 9 10 6 H 0.000000 7 H 1.794986 0.000000 8 H 1.809657 1.809614 0.000000 9 C 3.813473 3.066414 2.941363 0.000000 10 H 3.925948 3.281373 2.606461 1.089522 0.000000 11 H 4.065255 2.859014 3.268921 1.090117 1.809668 12 H 4.656374 4.067318 3.925541 1.090119 1.809699 13 S 2.398876 2.398699 2.433884 1.854619 2.433654 11 12 13 11 H 0.000000 12 H 1.795086 0.000000 13 S 2.399278 2.399032 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): 5.7752881 5.7731551 3.6381774 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 184.3236983225 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= 4.56D-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= 0.001578 0.000447 -0.028007 Rot= 1.000000 -0.000013 0.000001 -0.000012 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=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682010755 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=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 0.004767147 -0.009978079 0.007037822 2 1 -0.001069535 0.001511385 -0.000881308 3 1 -0.000920016 0.001860655 -0.000867567 4 1 -0.000550828 0.001802773 -0.000854090 5 6 -0.011442465 0.000312524 0.006127292 6 1 0.001886418 -0.000358941 -0.000728625 7 1 0.001909753 0.000247440 -0.000725214 8 1 0.002099853 -0.000054585 -0.000692625 9 6 0.005482987 0.009320891 0.007382572 10 1 -0.001037637 -0.001761201 -0.000932355 11 1 -0.001187382 -0.001394966 -0.000920495 12 1 -0.000683327 -0.001714128 -0.000925822 13 16 0.000745033 0.000206233 -0.013019585 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019585 RMS 0.004303691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743540 RMS 0.002171886 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= -5.01D-03 DEPred=-3.82D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9345D-01 Trust test= 1.31D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.05048 0.07543 Eigenvalues --- 0.07548 0.07548 0.07868 0.07882 0.07882 Eigenvalues --- 0.10900 0.12940 0.12949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18907 0.18926 0.21208 0.34797 Eigenvalues --- 0.34801 0.34802 0.34804 0.34804 0.34805 Eigenvalues --- 0.34808 0.34814 0.34901 RFO step: Lambda=-1.28371551D-03 EMin= 2.29997014D-03 Quartic linear search produced a step of 0.40409. Iteration 1 RMS(Cart)= 0.01987297 RMS(Int)= 0.00067224 Iteration 2 RMS(Cart)= 0.00087459 RMS(Int)= 0.00022800 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00037 0.00003 0.00145 0.00148 2.06150 R2 2.05888 0.00054 -0.00038 0.00240 0.00202 2.06090 R3 2.06004 0.00036 0.00004 0.00143 0.00147 2.06151 R4 3.50474 -0.00674 -0.04466 -0.01752 -0.06218 3.44256 R5 2.06006 0.00036 0.00003 0.00142 0.00145 2.06151 R6 2.06008 0.00035 0.00001 0.00141 0.00142 2.06150 R7 2.05892 0.00053 -0.00043 0.00239 0.00197 2.06089 R8 3.50406 -0.00667 -0.04448 -0.01703 -0.06151 3.44255 R9 2.05890 0.00054 -0.00035 0.00237 0.00202 2.06092 R10 2.06002 0.00037 0.00004 0.00145 0.00148 2.06151 R11 2.06003 0.00036 0.00003 0.00144 0.00147 2.06150 R12 3.50472 -0.00674 -0.04460 -0.01754 -0.06213 3.44259 A1 1.95926 -0.00210 -0.00021 -0.01714 -0.01763 1.94163 A2 1.93455 -0.00217 -0.00025 -0.02083 -0.02128 1.91327 A3 1.85364 0.00221 0.00032 0.01852 0.01861 1.87225 A4 1.95918 -0.00211 -0.00015 -0.01716 -0.01760 1.94158 A5 1.89730 0.00257 0.00002 0.02329 0.02304 1.92034 A6 1.85322 0.00225 0.00034 0.01888 0.01898 1.87221 A7 1.93433 -0.00216 -0.00016 -0.02079 -0.02115 1.91319 A8 1.95908 -0.00209 -0.00012 -0.01711 -0.01751 1.94158 A9 1.85354 0.00223 0.00033 0.01868 0.01878 1.87232 A10 1.95900 -0.00208 -0.00003 -0.01708 -0.01739 1.94161 A11 1.85331 0.00224 0.00039 0.01876 0.01892 1.87224 A12 1.89794 0.00251 -0.00036 0.02304 0.02241 1.92035 A13 1.95915 -0.00210 -0.00020 -0.01712 -0.01761 1.94154 A14 1.95920 -0.00210 -0.00011 -0.01711 -0.01751 1.94168 A15 1.89725 0.00257 0.00008 0.02325 0.02306 1.92031 A16 1.93456 -0.00217 -0.00031 -0.02080 -0.02130 1.91326 A17 1.85366 0.00221 0.00032 0.01848 0.01857 1.87222 A18 1.85335 0.00224 0.00029 0.01885 0.01890 1.87226 A19 1.76851 0.00095 0.00540 0.01753 0.02229 1.79080 A20 1.76780 0.00101 0.00584 0.01782 0.02304 1.79084 A21 1.76817 0.00097 0.00548 0.01767 0.02251 1.79068 D1 -1.20334 0.00060 0.00427 0.01109 0.01545 -1.18789 D2 -3.02053 -0.00093 -0.00422 -0.01656 -0.02095 -3.04148 D3 0.90830 0.00076 0.00421 0.01392 0.01826 0.92656 D4 -0.90889 -0.00077 -0.00428 -0.01372 -0.01814 -0.92703 D5 3.01962 0.00093 0.00424 0.01691 0.02131 3.04093 D6 1.20242 -0.00059 -0.00425 -0.01073 -0.01508 1.18734 D7 1.20078 -0.00062 -0.00433 -0.01098 -0.01540 1.18538 D8 3.01769 0.00094 0.00446 0.01680 0.02141 3.03909 D9 -3.02243 -0.00094 -0.00417 -0.01674 -0.02106 -3.04349 D10 -1.20552 0.00062 0.00462 0.01104 0.01575 -1.18977 D11 -0.91094 -0.00077 -0.00418 -0.01382 -0.01812 -0.92906 D12 0.90597 0.00079 0.00460 0.01396 0.01868 0.92466 D13 0.90285 0.00077 0.00484 0.01339 0.01837 0.92122 D14 -0.91462 -0.00074 -0.00358 -0.01414 -0.01785 -0.93247 D15 3.01434 0.00093 0.00483 0.01620 0.02119 3.03553 D16 1.19687 -0.00058 -0.00360 -0.01133 -0.01503 1.18185 D17 -1.20852 0.00060 0.00477 0.01037 0.01523 -1.19329 D18 -3.02600 -0.00091 -0.00366 -0.01716 -0.02098 -3.04698 Item Value Threshold Converged? Maximum Force 0.006744 0.000002 NO RMS Force 0.002172 0.000001 NO Maximum Displacement 0.076605 0.000006 NO RMS Displacement 0.019726 0.000004 NO Predicted change in Energy=-1.338389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718220 1.763204 0.005867 2 1 0 -1.198391 2.637958 0.399108 3 1 0 -1.599595 1.685958 -1.075487 4 1 0 -2.771688 1.806492 0.285869 5 6 0 0.684498 0.247703 0.132504 6 1 0 1.219582 1.113785 0.524503 7 1 0 1.154175 -0.667810 0.494854 8 1 0 0.645460 0.267290 -0.957196 9 6 0 -1.824575 -1.077929 -0.047390 10 1 0 -1.704015 -0.966157 -1.125521 11 1 0 -1.367886 -2.002851 0.307606 12 1 0 -2.877527 -1.056599 0.237036 13 16 0 -1.002473 0.298136 0.818248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090897 0.000000 3 H 1.090581 1.800472 0.000000 4 H 1.090903 1.783094 1.800450 0.000000 5 C 2.843560 3.054450 2.957179 3.794544 0.000000 6 H 3.053099 2.861017 3.291673 4.057958 1.090906 7 H 3.794680 4.058551 3.948348 4.645239 1.090898 8 H 2.958417 3.295362 2.658362 3.948576 1.090575 9 C 2.843621 3.794638 2.957477 3.054171 2.843433 10 H 2.954598 3.945858 2.654642 3.289305 2.959912 11 H 3.794331 4.644804 3.946384 4.059830 3.050892 12 H 3.057567 4.061467 3.298097 2.865462 3.794754 13 S 1.821724 2.385126 2.422568 2.385096 1.821719 6 7 8 9 10 6 H 0.000000 7 H 1.783043 0.000000 8 H 1.800445 1.800458 0.000000 9 C 3.794412 3.055352 2.956084 0.000000 10 H 3.949197 3.299072 2.658901 1.090593 0.000000 11 H 4.056533 2.859753 3.287374 1.090902 1.800436 12 H 4.645375 4.058602 3.948456 1.090899 1.800519 13 S 2.385184 2.385114 2.422568 1.821739 2.422567 11 12 13 11 H 0.000000 12 H 1.783084 0.000000 13 S 2.385125 2.385150 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): 5.9193883 5.9186741 3.6794724 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 186.1359990242 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= 4.26D-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= 0.001261 0.000335 -0.023640 Rot= 1.000000 -0.000003 0.000022 -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=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683244052 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436422 -0.000859928 0.000021284 2 1 0.000033991 0.000441445 0.000041759 3 1 -0.000324893 0.000712884 -0.000642774 4 1 -0.000386180 0.000222964 0.000007639 5 6 -0.000953471 0.000041744 -0.000071206 6 1 0.000373363 0.000223378 0.000060166 7 1 0.000355639 -0.000256262 0.000045579 8 1 0.000823060 -0.000013543 -0.000572697 9 6 0.000507977 0.000825289 0.000046381 10 1 -0.000367186 -0.000670424 -0.000655141 11 1 -0.000007523 -0.000445647 0.000033403 12 1 -0.000402349 -0.000184086 -0.000009299 13 16 -0.000088850 -0.000037816 0.001694906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694906 RMS 0.000503707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249342 RMS 0.000450251 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= -1.23D-03 DEPred=-1.34D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4853D-01 4.8414D-01 Trust test= 9.21D-01 RLast= 1.61D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.04934 0.07290 Eigenvalues --- 0.07291 0.07291 0.07593 0.07681 0.07681 Eigenvalues --- 0.11266 0.13352 0.13353 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16226 0.18907 0.18926 0.22668 0.34798 Eigenvalues --- 0.34801 0.34803 0.34804 0.34804 0.34805 Eigenvalues --- 0.34809 0.34814 0.35008 RFO step: Lambda=-5.11097434D-05 EMin= 2.29997501D-03 Quartic linear search produced a step of 0.02388. Iteration 1 RMS(Cart)= 0.00645849 RMS(Int)= 0.00002728 Iteration 2 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06150 0.00039 0.00004 0.00105 0.00109 2.06258 R2 2.06090 0.00055 0.00005 0.00147 0.00152 2.06242 R3 2.06151 0.00038 0.00004 0.00105 0.00108 2.06259 R4 3.44256 0.00076 -0.00148 0.00290 0.00142 3.44398 R5 2.06151 0.00038 0.00003 0.00104 0.00108 2.06259 R6 2.06150 0.00038 0.00003 0.00105 0.00108 2.06258 R7 2.06089 0.00054 0.00005 0.00145 0.00150 2.06238 R8 3.44255 0.00076 -0.00147 0.00285 0.00138 3.44393 R9 2.06092 0.00054 0.00005 0.00144 0.00149 2.06241 R10 2.06151 0.00039 0.00004 0.00105 0.00109 2.06259 R11 2.06150 0.00038 0.00004 0.00104 0.00108 2.06258 R12 3.44259 0.00076 -0.00148 0.00287 0.00138 3.44397 A1 1.94163 -0.00052 -0.00042 -0.00202 -0.00246 1.93917 A2 1.91327 -0.00029 -0.00051 -0.00227 -0.00278 1.91049 A3 1.87225 0.00006 0.00044 -0.00059 -0.00016 1.87209 A4 1.94158 -0.00052 -0.00042 -0.00197 -0.00241 1.93918 A5 1.92034 0.00125 0.00055 0.00749 0.00803 1.92837 A6 1.87221 0.00007 0.00045 -0.00052 -0.00007 1.87213 A7 1.91319 -0.00027 -0.00050 -0.00217 -0.00268 1.91051 A8 1.94158 -0.00052 -0.00042 -0.00199 -0.00242 1.93915 A9 1.87232 0.00006 0.00045 -0.00060 -0.00016 1.87215 A10 1.94161 -0.00052 -0.00042 -0.00196 -0.00239 1.93922 A11 1.87224 0.00006 0.00045 -0.00056 -0.00012 1.87212 A12 1.92035 0.00124 0.00054 0.00741 0.00793 1.92828 A13 1.94154 -0.00052 -0.00042 -0.00202 -0.00246 1.93909 A14 1.94168 -0.00052 -0.00042 -0.00198 -0.00241 1.93927 A15 1.92031 0.00125 0.00055 0.00749 0.00803 1.92834 A16 1.91326 -0.00028 -0.00051 -0.00226 -0.00277 1.91048 A17 1.87222 0.00006 0.00044 -0.00056 -0.00013 1.87209 A18 1.87226 0.00007 0.00045 -0.00054 -0.00010 1.87216 A19 1.79080 0.00006 0.00053 0.00077 0.00129 1.79209 A20 1.79084 0.00008 0.00055 0.00092 0.00145 1.79229 A21 1.79068 0.00007 0.00054 0.00083 0.00135 1.79203 D1 -1.18789 -0.00008 0.00037 -0.00158 -0.00121 -1.18910 D2 -3.04148 -0.00019 -0.00050 -0.00297 -0.00348 -3.04496 D3 0.92656 0.00005 0.00044 -0.00003 0.00041 0.92697 D4 -0.92703 -0.00006 -0.00043 -0.00142 -0.00185 -0.92888 D5 3.04093 0.00019 0.00051 0.00163 0.00215 3.04308 D6 1.18734 0.00008 -0.00036 0.00024 -0.00012 1.18722 D7 1.18538 0.00007 -0.00037 0.00291 0.00254 1.18792 D8 3.03909 0.00019 0.00051 0.00437 0.00488 3.04398 D9 -3.04349 -0.00019 -0.00050 -0.00022 -0.00073 -3.04422 D10 -1.18977 -0.00007 0.00038 0.00124 0.00161 -1.18816 D11 -0.92906 -0.00005 -0.00043 0.00138 0.00094 -0.92812 D12 0.92466 0.00007 0.00045 0.00283 0.00328 0.92794 D13 0.92122 0.00007 0.00044 0.00717 0.00761 0.92882 D14 -0.93247 -0.00004 -0.00043 0.00582 0.00539 -0.92708 D15 3.03553 0.00020 0.00051 0.00874 0.00925 3.04478 D16 1.18185 0.00009 -0.00036 0.00739 0.00703 1.18888 D17 -1.19329 -0.00007 0.00036 0.00553 0.00590 -1.18739 D18 -3.04698 -0.00017 -0.00050 0.00419 0.00368 -3.04330 Item Value Threshold Converged? Maximum Force 0.001249 0.000002 NO RMS Force 0.000450 0.000001 NO Maximum Displacement 0.025263 0.000006 NO RMS Displacement 0.006462 0.000004 NO Predicted change in Energy=-2.641147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719204 1.764430 0.005958 2 1 0 -1.200467 2.639423 0.401699 3 1 0 -1.605035 1.696444 -1.077309 4 1 0 -2.772668 1.807658 0.288207 5 6 0 0.686154 0.248064 0.131083 6 1 0 1.222122 1.112653 0.526739 7 1 0 1.155855 -0.668093 0.493498 8 1 0 0.656363 0.269573 -0.959665 9 6 0 -1.825014 -1.079530 -0.047529 10 1 0 -1.704632 -0.979526 -1.127630 11 1 0 -1.373137 -2.004879 0.314218 12 1 0 -2.879135 -1.055083 0.234493 13 16 0 -1.001859 0.298049 0.816238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091472 0.000000 3 H 1.091386 1.800097 0.000000 4 H 1.091476 1.782282 1.800103 0.000000 5 C 2.846185 3.057968 2.967753 3.797429 0.000000 6 H 3.057355 2.866286 3.302513 4.061806 1.091476 7 H 3.797476 4.062060 3.959921 4.648093 1.091470 8 H 2.968222 3.304136 2.676513 3.959942 1.091367 9 C 2.846430 3.797694 2.968985 3.057224 2.846115 10 H 2.968927 3.961037 2.678295 3.303587 2.967692 11 H 3.797694 4.648334 3.961050 4.061379 3.057772 12 H 3.057338 4.061435 3.303794 2.865223 3.797390 13 S 1.822474 2.386068 2.429989 2.386105 1.822449 6 7 8 9 10 6 H 0.000000 7 H 1.782288 0.000000 8 H 1.800073 1.800109 0.000000 9 C 3.797431 3.057379 2.968047 0.000000 10 H 3.959803 3.302641 2.676333 1.091381 0.000000 11 H 4.061962 2.866171 3.303752 1.091478 1.800046 12 H 4.648095 4.061772 3.959858 1.091470 1.800152 13 S 2.386101 2.386067 2.429885 1.822472 2.429961 11 12 13 11 H 0.000000 12 H 1.782274 0.000000 13 S 2.386074 2.386118 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): 5.9101172 5.9089054 3.6704262 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 185.9821455220 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= 0.000360 0.000176 -0.002209 Rot= 1.000000 -0.000023 -0.000146 -0.000058 Ang= -0.02 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=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273696 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029847 -0.000068943 -0.000048849 2 1 0.000007571 0.000068187 0.000018846 3 1 -0.000042850 0.000081142 -0.000022443 4 1 -0.000059210 0.000036426 0.000016364 5 6 -0.000060731 0.000009852 -0.000037001 6 1 0.000059714 0.000031913 0.000024594 7 1 0.000058595 -0.000040233 0.000018262 8 1 0.000088146 -0.000004081 -0.000013993 9 6 0.000048946 0.000060978 -0.000041854 10 1 -0.000054515 -0.000074461 -0.000024815 11 1 -0.000001196 -0.000066554 0.000021392 12 1 -0.000066396 -0.000030591 0.000010520 13 16 -0.000007921 -0.000003635 0.000078977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088146 RMS 0.000046543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141654 RMS 0.000062064 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= -2.96D-05 DEPred=-2.64D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4222D-02 Trust test= 1.12D+00 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.04662 0.07230 Eigenvalues --- 0.07230 0.07231 0.07519 0.07678 0.07678 Eigenvalues --- 0.11584 0.13376 0.13379 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.18907 0.18927 0.20979 0.34503 Eigenvalues --- 0.34798 0.34802 0.34804 0.34804 0.34805 Eigenvalues --- 0.34805 0.34814 0.35068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.26532617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14816 -0.14816 Iteration 1 RMS(Cart)= 0.00174206 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00007 0.00016 0.00006 0.00023 2.06281 R2 2.06242 0.00001 0.00023 -0.00018 0.00005 2.06247 R3 2.06259 0.00006 0.00016 0.00006 0.00022 2.06281 R4 3.44398 0.00013 0.00021 0.00022 0.00043 3.44440 R5 2.06259 0.00006 0.00016 0.00006 0.00022 2.06281 R6 2.06258 0.00006 0.00016 0.00006 0.00022 2.06280 R7 2.06238 0.00001 0.00022 -0.00017 0.00005 2.06243 R8 3.44393 0.00014 0.00020 0.00025 0.00045 3.44438 R9 2.06241 0.00001 0.00022 -0.00017 0.00005 2.06246 R10 2.06259 0.00006 0.00016 0.00006 0.00022 2.06281 R11 2.06258 0.00007 0.00016 0.00007 0.00023 2.06281 R12 3.44397 0.00013 0.00021 0.00021 0.00042 3.44439 A1 1.93917 -0.00005 -0.00036 0.00010 -0.00026 1.93891 A2 1.91049 -0.00004 -0.00041 -0.00009 -0.00050 1.90999 A3 1.87209 0.00000 -0.00002 -0.00006 -0.00008 1.87200 A4 1.93918 -0.00005 -0.00036 0.00011 -0.00024 1.93893 A5 1.92837 0.00014 0.00119 -0.00005 0.00114 1.92950 A6 1.87213 0.00001 -0.00001 -0.00003 -0.00004 1.87209 A7 1.91051 -0.00005 -0.00040 -0.00010 -0.00050 1.91001 A8 1.93915 -0.00005 -0.00036 0.00012 -0.00024 1.93892 A9 1.87215 0.00001 -0.00002 0.00000 -0.00002 1.87213 A10 1.93922 -0.00006 -0.00035 0.00008 -0.00028 1.93894 A11 1.87212 0.00002 -0.00002 0.00002 0.00000 1.87212 A12 1.92828 0.00013 0.00117 -0.00013 0.00104 1.92932 A13 1.93909 -0.00005 -0.00036 0.00017 -0.00020 1.93889 A14 1.93927 -0.00006 -0.00036 0.00004 -0.00032 1.93895 A15 1.92834 0.00014 0.00119 -0.00004 0.00114 1.92948 A16 1.91048 -0.00004 -0.00041 -0.00009 -0.00050 1.90998 A17 1.87209 0.00000 -0.00002 -0.00006 -0.00008 1.87202 A18 1.87216 0.00001 -0.00002 -0.00003 -0.00004 1.87211 A19 1.79209 0.00004 0.00019 0.00081 0.00100 1.79309 A20 1.79229 0.00004 0.00021 0.00072 0.00094 1.79323 A21 1.79203 0.00005 0.00020 0.00086 0.00106 1.79309 D1 -1.18910 0.00002 -0.00018 0.00200 0.00182 -1.18727 D2 -3.04496 -0.00006 -0.00052 0.00063 0.00011 -3.04484 D3 0.92697 0.00004 0.00006 0.00206 0.00212 0.92909 D4 -0.92888 -0.00004 -0.00027 0.00068 0.00041 -0.92848 D5 3.04308 0.00006 0.00032 0.00215 0.00247 3.04555 D6 1.18722 -0.00002 -0.00002 0.00077 0.00076 1.18798 D7 1.18792 -0.00001 0.00038 -0.00012 0.00026 1.18818 D8 3.04398 0.00005 0.00072 0.00116 0.00188 3.04586 D9 -3.04422 -0.00005 -0.00011 -0.00023 -0.00033 -3.04455 D10 -1.18816 0.00002 0.00024 0.00105 0.00129 -1.18687 D11 -0.92812 -0.00003 0.00014 -0.00019 -0.00006 -0.92818 D12 0.92794 0.00003 0.00049 0.00108 0.00157 0.92950 D13 0.92882 0.00003 0.00113 -0.00071 0.00042 0.92924 D14 -0.92708 -0.00004 0.00080 -0.00205 -0.00125 -0.92833 D15 3.04478 0.00006 0.00137 -0.00057 0.00080 3.04558 D16 1.18888 -0.00002 0.00104 -0.00191 -0.00087 1.18801 D17 -1.18739 0.00002 0.00087 -0.00072 0.00016 -1.18724 D18 -3.04330 -0.00006 0.00055 -0.00206 -0.00151 -3.04481 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.005954 0.000006 NO RMS Displacement 0.001742 0.000004 NO Predicted change in Energy=-8.288898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719673 1.765108 0.005555 2 1 0 -1.200150 2.639862 0.401122 3 1 0 -1.607468 1.698361 -1.078019 4 1 0 -2.772780 1.808922 0.289484 5 6 0 0.687053 0.248138 0.131203 6 1 0 1.222953 1.112268 0.528270 7 1 0 1.156324 -0.668317 0.493778 8 1 0 0.659514 0.270314 -0.959616 9 6 0 -1.825421 -1.080274 -0.047849 10 1 0 -1.706391 -0.981874 -1.128272 11 1 0 -1.373326 -2.005422 0.314486 12 1 0 -2.879424 -1.055985 0.235096 13 16 0 -1.001866 0.298081 0.814764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091591 0.000000 3 H 1.091411 1.800053 0.000000 4 H 1.091591 1.782159 1.800067 0.000000 5 C 2.847686 3.058551 2.971564 3.798888 0.000000 6 H 3.059162 2.867252 3.306804 4.063032 1.091591 7 H 3.798851 4.062709 3.963617 4.649334 1.091588 8 H 2.970941 3.305256 2.681892 3.963358 1.091392 9 C 2.847847 3.798941 2.971459 3.059206 2.847677 10 H 2.971809 3.963874 2.682531 3.306926 2.971158 11 H 3.798985 4.649318 3.963825 4.063043 3.058968 12 H 3.058803 4.062857 3.305838 2.867407 3.798853 13 S 1.822699 2.386284 2.431083 2.386356 1.822690 6 7 8 9 10 6 H 0.000000 7 H 1.782165 0.000000 8 H 1.800043 1.800056 0.000000 9 C 3.798913 3.058410 2.971583 0.000000 10 H 3.963662 3.305223 2.682149 1.091405 0.000000 11 H 4.062801 2.866901 3.306772 1.091593 1.800038 12 H 4.649383 4.062568 3.963645 1.091590 1.800075 13 S 2.386377 2.386366 2.430921 1.822693 2.431056 11 12 13 11 H 0.000000 12 H 1.782152 0.000000 13 S 2.386292 2.386364 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): 5.9072893 5.9065683 3.6664901 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 185.9377430425 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= 0.000053 0.000055 -0.000962 Rot= 1.000000 0.000009 0.000036 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274489 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004215 -0.000003505 -0.000030740 2 1 0.000003454 -0.000011967 0.000007809 3 1 0.000000903 0.000003476 0.000004391 4 1 0.000008588 -0.000012654 0.000009407 5 6 -0.000004449 0.000003117 -0.000035338 6 1 -0.000017929 -0.000001432 0.000010195 7 1 -0.000016249 0.000001781 0.000009118 8 1 0.000006391 -0.000002023 0.000004613 9 6 0.000010473 0.000002335 -0.000030315 10 1 -0.000002341 -0.000003725 0.000004343 11 1 0.000003441 0.000012707 0.000010157 12 1 0.000008157 0.000012746 0.000009531 13 16 -0.000004654 -0.000000855 0.000026830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035338 RMS 0.000012485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027812 RMS 0.000012498 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= -7.93D-07 DEPred=-8.29D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 6.06D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00232 0.04708 0.07211 Eigenvalues --- 0.07222 0.07222 0.07311 0.07678 0.07678 Eigenvalues --- 0.11291 0.13396 0.13404 0.15021 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.18907 0.18927 0.23239 0.34767 Eigenvalues --- 0.34798 0.34802 0.34804 0.34805 0.34805 Eigenvalues --- 0.34809 0.34814 0.35223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.88841817D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86498 0.15926 -0.02425 Iteration 1 RMS(Cart)= 0.00018663 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 0.00000 0.00000 -0.00001 2.06280 R2 2.06247 -0.00001 0.00003 -0.00004 -0.00001 2.06246 R3 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R4 3.44440 -0.00002 -0.00002 -0.00007 -0.00009 3.44431 R5 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R6 2.06280 -0.00001 0.00000 -0.00001 -0.00001 2.06279 R7 2.06243 0.00000 0.00003 -0.00004 -0.00001 2.06242 R8 3.44438 -0.00002 -0.00003 -0.00006 -0.00009 3.44429 R9 2.06246 0.00000 0.00003 -0.00004 -0.00001 2.06245 R10 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R11 2.06281 -0.00001 0.00000 0.00000 -0.00001 2.06280 R12 3.44439 -0.00002 -0.00002 -0.00007 -0.00009 3.44430 A1 1.93891 0.00001 -0.00002 0.00006 0.00004 1.93894 A2 1.90999 0.00001 0.00000 0.00000 0.00000 1.91000 A3 1.87200 -0.00002 0.00001 -0.00011 -0.00011 1.87190 A4 1.93893 0.00001 -0.00003 0.00008 0.00006 1.93899 A5 1.92950 0.00001 0.00004 0.00009 0.00013 1.92963 A6 1.87209 -0.00002 0.00000 -0.00013 -0.00013 1.87197 A7 1.91001 0.00001 0.00000 0.00001 0.00001 1.91002 A8 1.93892 0.00001 -0.00003 0.00008 0.00006 1.93897 A9 1.87213 -0.00003 0.00000 -0.00014 -0.00014 1.87199 A10 1.93894 0.00001 -0.00002 0.00006 0.00004 1.93898 A11 1.87212 -0.00003 0.00000 -0.00013 -0.00013 1.87199 A12 1.92932 0.00002 0.00005 0.00011 0.00016 1.92948 A13 1.93889 0.00001 -0.00003 0.00009 0.00005 1.93894 A14 1.93895 0.00001 -0.00002 0.00005 0.00004 1.93899 A15 1.92948 0.00002 0.00004 0.00010 0.00014 1.92962 A16 1.90998 0.00001 0.00000 0.00000 0.00000 1.90998 A17 1.87202 -0.00002 0.00001 -0.00011 -0.00010 1.87191 A18 1.87211 -0.00003 0.00000 -0.00014 -0.00014 1.87197 A19 1.79309 -0.00001 -0.00010 0.00005 -0.00006 1.79303 A20 1.79323 0.00000 -0.00009 0.00007 -0.00002 1.79321 A21 1.79309 -0.00001 -0.00011 0.00006 -0.00005 1.79304 D1 -1.18727 -0.00001 -0.00028 -0.00003 -0.00030 -1.18758 D2 -3.04484 0.00000 -0.00010 -0.00013 -0.00022 -3.04507 D3 0.92909 -0.00001 -0.00028 0.00002 -0.00025 0.92884 D4 -0.92848 0.00000 -0.00010 -0.00007 -0.00017 -0.92865 D5 3.04555 0.00000 -0.00028 0.00010 -0.00019 3.04536 D6 1.18798 0.00001 -0.00011 0.00000 -0.00011 1.18787 D7 1.18818 0.00001 0.00003 0.00004 0.00006 1.18824 D8 3.04586 0.00000 -0.00014 0.00014 0.00001 3.04586 D9 -3.04455 0.00000 0.00003 -0.00010 -0.00007 -3.04462 D10 -1.18687 -0.00001 -0.00013 0.00001 -0.00013 -1.18700 D11 -0.92818 0.00000 0.00003 -0.00004 -0.00001 -0.92819 D12 0.92950 0.00000 -0.00013 0.00006 -0.00007 0.92944 D13 0.92924 0.00000 0.00013 0.00007 0.00020 0.92944 D14 -0.92833 0.00000 0.00030 -0.00002 0.00028 -0.92805 D15 3.04558 0.00000 0.00012 0.00016 0.00028 3.04586 D16 1.18801 0.00001 0.00029 0.00008 0.00036 1.18837 D17 -1.18724 -0.00001 0.00012 0.00003 0.00016 -1.18708 D18 -3.04481 0.00000 0.00029 -0.00005 0.00024 -3.04457 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-2.420206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719628 1.765052 0.005552 2 1 0 -1.200214 2.639757 0.401362 3 1 0 -1.607315 1.698509 -1.078018 4 1 0 -2.772745 1.808681 0.289453 5 6 0 0.686978 0.248147 0.131074 6 1 0 1.222784 1.112295 0.528212 7 1 0 1.156194 -0.668289 0.493752 8 1 0 0.659525 0.270288 -0.959744 9 6 0 -1.825369 -1.080229 -0.047867 10 1 0 -1.706231 -0.982051 -1.128293 11 1 0 -1.373418 -2.005334 0.314741 12 1 0 -2.879377 -1.055718 0.235022 13 16 0 -1.001840 0.298072 0.814754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 H 1.091406 1.800067 0.000000 4 H 1.091585 1.782151 1.800094 0.000000 5 C 2.847544 3.058488 2.971402 3.798688 0.000000 6 H 3.058929 2.867080 3.306520 4.062783 1.091585 7 H 3.798663 4.062556 3.963480 4.649052 1.091583 8 H 2.970940 3.305393 2.681859 3.963284 1.091387 9 C 2.847746 3.798805 2.971555 3.058939 2.847541 10 H 2.971929 3.964012 2.682855 3.306908 2.971000 11 H 3.798851 4.649126 3.963955 4.062692 3.058944 12 H 3.058499 4.062486 3.305750 2.866900 3.798652 13 S 1.822651 2.386155 2.431133 2.386207 1.822641 6 7 8 9 10 6 H 0.000000 7 H 1.782162 0.000000 8 H 1.800069 1.800071 0.000000 9 C 3.798719 3.058229 2.971551 0.000000 10 H 3.963511 3.304990 2.682082 1.091400 0.000000 11 H 4.062689 2.866823 3.306906 1.091588 1.800062 12 H 4.649082 4.062374 3.963532 1.091586 1.800091 13 S 2.386214 2.386213 2.430998 1.822643 2.431114 11 12 13 11 H 0.000000 12 H 1.782145 0.000000 13 S 2.386160 2.386206 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): 5.9076967 5.9068210 3.6668127 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 185.9427892938 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= 0.000012 -0.000001 -0.000077 Rot= 1.000000 -0.000002 -0.000010 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274512 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004403 0.000006557 -0.000006736 2 1 -0.000000490 -0.000002500 0.000001347 3 1 0.000002028 -0.000002871 0.000003452 4 1 0.000002117 -0.000000799 0.000001176 5 6 0.000008490 0.000000841 -0.000004323 6 1 -0.000002552 -0.000001458 0.000002768 7 1 -0.000002084 0.000001484 0.000002730 8 1 -0.000002963 -0.000000618 0.000004394 9 6 -0.000003026 -0.000006502 -0.000006055 10 1 0.000001254 0.000002459 0.000003893 11 1 -0.000000587 0.000002968 0.000002617 12 1 0.000001595 0.000000805 0.000001470 13 16 0.000000621 -0.000000365 -0.000006733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008490 RMS 0.000003490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003879 RMS 0.000002171 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= -2.27D-08 DEPred=-2.42D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 9.63D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00233 0.04635 0.07196 Eigenvalues --- 0.07222 0.07222 0.07423 0.07679 0.07680 Eigenvalues --- 0.11183 0.13390 0.13414 0.15936 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17028 0.18907 0.18928 0.22318 0.34660 Eigenvalues --- 0.34798 0.34801 0.34803 0.34804 0.34805 Eigenvalues --- 0.34807 0.34814 0.35037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.26377783D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.15412 -0.10522 -0.05959 0.01069 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06280 R2 2.06246 0.00000 -0.00002 0.00000 -0.00001 2.06245 R3 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06279 R4 3.44431 0.00000 -0.00001 0.00002 0.00001 3.44432 R5 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06242 0.00000 -0.00001 0.00000 -0.00001 2.06241 R8 3.44429 0.00000 -0.00001 0.00002 0.00001 3.44430 R9 2.06245 0.00000 -0.00002 0.00000 -0.00001 2.06243 R10 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 -0.00001 0.00002 0.00001 3.44430 A1 1.93894 0.00000 0.00002 0.00001 0.00003 1.93897 A2 1.91000 0.00000 0.00001 0.00000 0.00000 1.91000 A3 1.87190 0.00000 -0.00002 -0.00001 -0.00003 1.87187 A4 1.93899 0.00000 0.00002 0.00001 0.00003 1.93902 A5 1.92963 0.00000 -0.00001 -0.00001 -0.00002 1.92962 A6 1.87197 0.00000 -0.00002 0.00000 -0.00002 1.87195 A7 1.91002 0.00000 0.00001 0.00000 0.00000 1.91002 A8 1.93897 0.00000 0.00002 0.00001 0.00003 1.93901 A9 1.87199 0.00000 -0.00002 -0.00001 -0.00003 1.87196 A10 1.93898 0.00000 0.00002 0.00001 0.00003 1.93900 A11 1.87199 0.00000 -0.00002 0.00000 -0.00002 1.87196 A12 1.92948 0.00000 -0.00001 -0.00001 -0.00001 1.92947 A13 1.93894 0.00000 0.00002 0.00001 0.00003 1.93898 A14 1.93899 0.00000 0.00002 0.00001 0.00003 1.93902 A15 1.92962 0.00000 -0.00001 0.00000 -0.00001 1.92961 A16 1.90998 0.00000 0.00001 -0.00001 0.00000 1.90998 A17 1.87191 0.00000 -0.00002 -0.00001 -0.00003 1.87189 A18 1.87197 0.00000 -0.00002 0.00000 -0.00002 1.87195 A19 1.79303 0.00000 0.00003 0.00000 0.00002 1.79306 A20 1.79321 0.00000 0.00003 0.00000 0.00002 1.79323 A21 1.79304 0.00000 0.00003 0.00000 0.00003 1.79307 D1 -1.18758 0.00000 0.00006 -0.00006 0.00000 -1.18758 D2 -3.04507 0.00000 0.00001 -0.00006 -0.00005 -3.04512 D3 0.92884 0.00000 0.00006 -0.00006 0.00001 0.92885 D4 -0.92865 0.00000 0.00001 -0.00006 -0.00004 -0.92869 D5 3.04536 0.00000 0.00007 -0.00004 0.00002 3.04539 D6 1.18787 0.00000 0.00002 -0.00005 -0.00002 1.18785 D7 1.18824 0.00000 0.00000 -0.00002 -0.00002 1.18822 D8 3.04586 0.00000 0.00004 -0.00002 0.00002 3.04588 D9 -3.04462 0.00000 -0.00002 -0.00003 -0.00005 -3.04467 D10 -1.18700 0.00000 0.00003 -0.00003 0.00000 -1.18700 D11 -0.92819 0.00000 -0.00001 -0.00002 -0.00004 -0.92822 D12 0.92944 0.00000 0.00003 -0.00003 0.00000 0.92944 D13 0.92944 0.00000 -0.00003 0.00005 0.00002 0.92945 D14 -0.92805 0.00000 -0.00008 0.00005 -0.00003 -0.92808 D15 3.04586 0.00000 -0.00002 0.00005 0.00003 3.04589 D16 1.18837 0.00000 -0.00006 0.00005 -0.00001 1.18836 D17 -1.18708 0.00000 -0.00003 0.00004 0.00001 -1.18708 D18 -3.04457 0.00000 -0.00008 0.00004 -0.00004 -3.04461 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.912560D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719636 1.765068 0.005538 2 1 0 -1.200221 2.639747 0.401394 3 1 0 -1.607311 1.698540 -1.078025 4 1 0 -2.772745 1.808670 0.289463 5 6 0 0.687003 0.248148 0.131059 6 1 0 1.222773 1.112303 0.528223 7 1 0 1.156200 -0.668278 0.493779 8 1 0 0.659558 0.270275 -0.959753 9 6 0 -1.825383 -1.080246 -0.047884 10 1 0 -1.706261 -0.982071 -1.128305 11 1 0 -1.373422 -2.005329 0.314759 12 1 0 -2.879378 -1.055714 0.235048 13 16 0 -1.001835 0.298069 0.814705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800076 0.000000 4 H 1.091583 1.782147 1.800108 0.000000 5 C 2.847580 3.058503 2.971430 3.798707 0.000000 6 H 3.058933 2.867067 3.306521 4.062769 1.091582 7 H 3.798682 4.062547 3.963507 4.649045 1.091581 8 H 2.970986 3.305434 2.681907 3.963319 1.091381 9 C 2.847779 3.798819 2.971598 3.058942 2.847585 10 H 2.971961 3.964041 2.682908 3.306916 2.971052 11 H 3.798864 4.649111 3.963987 4.062675 3.058964 12 H 3.058510 4.062471 3.305787 2.866884 3.798677 13 S 1.822656 2.386135 2.431121 2.386193 1.822646 6 7 8 9 10 6 H 0.000000 7 H 1.782158 0.000000 8 H 1.800082 1.800080 0.000000 9 C 3.798740 3.058260 2.971589 0.000000 10 H 3.963550 3.305042 2.682141 1.091393 0.000000 11 H 4.062687 2.866834 3.306926 1.091584 1.800075 12 H 4.649074 4.062380 3.963566 1.091584 1.800100 13 S 2.386196 2.386197 2.430987 1.822647 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386140 2.386189 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): 5.9076621 5.9068171 3.6667407 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 185.9424393235 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= 0.000004 -0.000002 -0.000044 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274513 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000171 -0.000000233 -0.000000957 2 1 -0.000000230 0.000000238 -0.000000464 3 1 0.000000459 -0.000000332 -0.000000410 4 1 -0.000000099 0.000000150 -0.000000893 5 6 -0.000000395 0.000000111 0.000000418 6 1 -0.000000147 0.000000094 0.000000912 7 1 -0.000000052 0.000000106 0.000001189 8 1 0.000000205 -0.000000205 0.000000804 9 6 0.000000413 0.000000306 -0.000000293 10 1 0.000000417 -0.000000126 0.000000095 11 1 -0.000000245 -0.000000106 0.000000401 12 1 -0.000000119 -0.000000032 -0.000000323 13 16 -0.000000377 0.000000030 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000123 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= -1.01D-09 DEPred=-8.91D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.63D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00234 0.04391 0.07153 Eigenvalues --- 0.07222 0.07224 0.07358 0.07679 0.07681 Eigenvalues --- 0.11175 0.13377 0.13420 0.15951 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16852 0.18904 0.18931 0.22022 0.34504 Eigenvalues --- 0.34795 0.34799 0.34803 0.34804 0.34807 Eigenvalues --- 0.34808 0.34814 0.34846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.08526817D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93236 0.08123 -0.00914 -0.00548 0.00103 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R4 3.44432 0.00000 0.00000 0.00000 0.00000 3.44432 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R8 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A2 1.91000 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.87187 0.00000 0.00000 0.00000 0.00000 1.87187 A4 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A5 1.92962 0.00000 0.00000 0.00000 0.00000 1.92961 A6 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A7 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A8 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A9 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A10 1.93900 0.00000 0.00000 0.00000 0.00000 1.93901 A11 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A12 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A13 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A14 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A15 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A16 1.90998 0.00000 0.00000 0.00000 0.00000 1.90998 A17 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A18 1.87195 0.00000 0.00000 0.00000 0.00000 1.87195 A19 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A20 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 A21 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 D1 -1.18758 0.00000 0.00001 0.00000 0.00001 -1.18757 D2 -3.04512 0.00000 0.00000 0.00000 0.00001 -3.04511 D3 0.92885 0.00000 0.00001 0.00000 0.00001 0.92886 D4 -0.92869 0.00000 0.00000 0.00000 0.00001 -0.92868 D5 3.04539 0.00000 0.00000 0.00000 0.00001 3.04540 D6 1.18785 0.00000 0.00000 0.00000 0.00001 1.18786 D7 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D8 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D9 -3.04467 0.00000 0.00000 0.00000 0.00000 -3.04467 D10 -1.18700 0.00000 0.00000 0.00000 0.00000 -1.18700 D11 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D12 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D13 0.92945 0.00000 0.00000 -0.00001 -0.00001 0.92944 D14 -0.92808 0.00000 -0.00001 -0.00001 -0.00001 -0.92809 D15 3.04589 0.00000 0.00000 -0.00001 -0.00001 3.04588 D16 1.18836 0.00000 -0.00001 -0.00001 -0.00001 1.18835 D17 -1.18708 0.00000 0.00000 -0.00001 -0.00001 -1.18709 D18 -3.04461 0.00000 0.00000 -0.00001 -0.00001 -3.04462 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.398712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719635 1.765067 0.005535 2 1 0 -1.200216 2.639746 0.401386 3 1 0 -1.607315 1.698534 -1.078028 4 1 0 -2.772742 1.808674 0.289466 5 6 0 0.687002 0.248149 0.131062 6 1 0 1.222772 1.112302 0.528229 7 1 0 1.156199 -0.668278 0.493781 8 1 0 0.659558 0.270277 -0.959750 9 6 0 -1.825383 -1.080245 -0.047885 10 1 0 -1.706271 -0.982064 -1.128307 11 1 0 -1.373415 -2.005329 0.314749 12 1 0 -2.879375 -1.055721 0.235057 13 16 0 -1.001836 0.298069 0.814704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800077 0.000000 4 H 1.091583 1.782146 1.800108 0.000000 5 C 2.847578 3.058497 2.971432 3.798705 0.000000 6 H 3.058932 2.867061 3.306527 4.062766 1.091582 7 H 3.798680 4.062543 3.963508 4.649044 1.091581 8 H 2.970982 3.305425 2.681907 3.963318 1.091381 9 C 2.847778 3.798818 2.971593 3.058946 2.847584 10 H 2.971953 3.964034 2.682896 3.306911 2.971059 11 H 3.798863 4.649110 3.963980 4.062680 3.058958 12 H 3.058516 4.062477 3.305791 2.866895 3.798676 13 S 1.822656 2.386135 2.431120 2.386192 1.822645 6 7 8 9 10 6 H 0.000000 7 H 1.782158 0.000000 8 H 1.800083 1.800080 0.000000 9 C 3.798739 3.058259 2.971589 0.000000 10 H 3.963555 3.305051 2.682147 1.091393 0.000000 11 H 4.062682 2.866828 3.306918 1.091585 1.800076 12 H 4.649073 4.062377 3.963569 1.091584 1.800100 13 S 2.386194 2.386196 2.430985 1.822646 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386140 2.386187 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): 5.9076679 5.9068206 3.6667434 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 185.9425027892 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= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274513 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 -0.000000016 -0.000000697 2 1 -0.000000197 0.000000102 -0.000000549 3 1 0.000000457 -0.000000251 -0.000000509 4 1 -0.000000129 0.000000097 -0.000001021 5 6 -0.000000085 0.000000060 0.000000584 6 1 -0.000000192 0.000000093 0.000000747 7 1 -0.000000142 0.000000130 0.000001069 8 1 0.000000382 -0.000000203 0.000000695 9 6 0.000000075 0.000000066 -0.000000126 10 1 0.000000465 -0.000000233 0.000000000 11 1 -0.000000173 0.000000039 0.000000325 12 1 -0.000000104 0.000000012 -0.000000469 13 16 -0.000000354 0.000000105 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001069 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000028 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 DE= -1.00D-11 DEPred=-4.40D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 3.75D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00234 0.04388 0.07160 Eigenvalues --- 0.07222 0.07225 0.07374 0.07679 0.07681 Eigenvalues --- 0.11148 0.13370 0.13422 0.15915 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16667 0.18903 0.18931 0.22073 0.34493 Eigenvalues --- 0.34797 0.34799 0.34803 0.34804 0.34807 Eigenvalues --- 0.34808 0.34814 0.34855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05501096D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.95715 0.04605 -0.00341 0.00020 0.00001 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R4 3.44432 0.00000 0.00000 0.00000 0.00000 3.44432 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R8 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.87187 0.00000 0.00000 0.00000 0.00000 1.87187 A4 1.93902 0.00000 0.00000 0.00000 0.00000 1.93903 A5 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A6 1.87194 0.00000 0.00000 0.00000 0.00000 1.87195 A7 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A8 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A9 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A10 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A11 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A12 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A13 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A14 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A15 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A16 1.90998 0.00000 0.00000 0.00000 0.00000 1.90998 A17 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A18 1.87195 0.00000 0.00000 0.00000 0.00000 1.87195 A19 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A20 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 A21 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 D1 -1.18757 0.00000 0.00000 0.00000 0.00000 -1.18757 D2 -3.04511 0.00000 0.00000 0.00000 0.00000 -3.04511 D3 0.92886 0.00000 0.00000 0.00000 0.00000 0.92885 D4 -0.92868 0.00000 0.00000 0.00000 0.00000 -0.92869 D5 3.04540 0.00000 0.00000 0.00000 0.00000 3.04539 D6 1.18786 0.00000 0.00000 0.00000 0.00000 1.18786 D7 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D8 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D9 -3.04467 0.00000 0.00000 0.00000 0.00000 -3.04467 D10 -1.18700 0.00000 0.00000 0.00000 0.00000 -1.18700 D11 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D12 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D13 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D14 -0.92809 0.00000 0.00000 0.00000 0.00000 -0.92809 D15 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D16 1.18835 0.00000 0.00000 0.00000 0.00000 1.18836 D17 -1.18709 0.00000 0.00000 0.00000 0.00000 -1.18709 D18 -3.04462 0.00000 0.00000 0.00000 0.00000 -3.04462 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.079335D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4346 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2503 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0979 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5588 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2545 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.436 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.097 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2554 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0968 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2556 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5504 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0952 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0975 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.5584 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.4339 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2513 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2547 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7346 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7446 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7352 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -68.0429 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -174.472 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 53.2195 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -53.2096 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 174.4884 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 68.0592 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 68.08 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.5163 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.4465 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.0102 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.1833 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.253 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 53.2529 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -53.1757 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 174.5162 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 68.0876 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -68.0153 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -174.4439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719635 1.765067 0.005535 2 1 0 -1.200216 2.639746 0.401386 3 1 0 -1.607315 1.698534 -1.078028 4 1 0 -2.772742 1.808674 0.289466 5 6 0 0.687002 0.248149 0.131062 6 1 0 1.222772 1.112302 0.528229 7 1 0 1.156199 -0.668278 0.493781 8 1 0 0.659558 0.270277 -0.959750 9 6 0 -1.825383 -1.080245 -0.047885 10 1 0 -1.706271 -0.982064 -1.128307 11 1 0 -1.373415 -2.005329 0.314749 12 1 0 -2.879375 -1.055721 0.235057 13 16 0 -1.001836 0.298069 0.814704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800077 0.000000 4 H 1.091583 1.782146 1.800108 0.000000 5 C 2.847578 3.058497 2.971432 3.798705 0.000000 6 H 3.058932 2.867061 3.306527 4.062766 1.091582 7 H 3.798680 4.062543 3.963508 4.649044 1.091581 8 H 2.970982 3.305425 2.681907 3.963318 1.091381 9 C 2.847778 3.798818 2.971593 3.058946 2.847584 10 H 2.971953 3.964034 2.682896 3.306911 2.971059 11 H 3.798863 4.649110 3.963980 4.062680 3.058958 12 H 3.058516 4.062477 3.305791 2.866895 3.798676 13 S 1.822656 2.386135 2.431120 2.386192 1.822645 6 7 8 9 10 6 H 0.000000 7 H 1.782158 0.000000 8 H 1.800083 1.800080 0.000000 9 C 3.798739 3.058259 2.971589 0.000000 10 H 3.963555 3.305051 2.682147 1.091393 0.000000 11 H 4.062682 2.866828 3.306918 1.091585 1.800076 12 H 4.649073 4.062377 3.963569 1.091584 1.800100 13 S 2.386194 2.386196 2.430985 1.822646 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386140 2.386187 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): 5.9076679 5.9068206 3.6667434 ********************************************************************** 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 -1.06908 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17628 -0.17626 -0.13428 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05754 -0.02776 -0.02775 -0.00495 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25275 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39643 0.45546 0.48794 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58603 0.59303 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66935 0.71071 0.71074 0.71732 Alpha virt. eigenvalues -- 0.71734 0.71839 0.80388 0.80390 1.09271 Alpha virt. eigenvalues -- 1.10800 1.10808 1.21620 1.24093 1.24095 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39899 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81889 1.82562 1.82574 1.84395 1.84396 Alpha virt. eigenvalues -- 1.87309 1.87310 1.89730 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15003 2.15226 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42222 2.42225 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63300 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99013 3.18695 3.20242 Alpha virt. eigenvalues -- 3.20243 3.21841 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162913 0.381889 0.376170 0.381890 -0.030118 -0.000571 2 H 0.381889 0.462088 -0.018450 -0.014792 -0.000572 0.001493 3 H 0.376170 -0.018450 0.492239 -0.018447 -0.004103 -0.000283 4 H 0.381890 -0.014792 -0.018447 0.462074 0.002100 0.000001 5 C -0.030118 -0.000572 -0.004103 0.002100 5.162912 0.381892 6 H -0.000571 0.001493 -0.000283 0.000001 0.381892 0.462069 7 H 0.002100 0.000001 0.000005 -0.000053 0.381889 -0.014791 8 H -0.004106 -0.000283 0.004030 0.000005 0.376175 -0.018450 9 C -0.030111 0.002099 -0.004100 -0.000573 -0.030118 0.002100 10 H -0.004098 0.000005 0.004022 -0.000282 -0.004104 0.000005 11 H 0.002099 -0.000052 0.000005 0.000001 -0.000572 0.000001 12 H -0.000574 0.000001 -0.000283 0.001494 0.002099 -0.000053 13 S 0.250602 -0.030592 -0.032216 -0.030587 0.250602 -0.030589 7 8 9 10 11 12 1 C 0.002100 -0.004106 -0.030111 -0.004098 0.002099 -0.000574 2 H 0.000001 -0.000283 0.002099 0.000005 -0.000052 0.000001 3 H 0.000005 0.004030 -0.004100 0.004022 0.000005 -0.000283 4 H -0.000053 0.000005 -0.000573 -0.000282 0.000001 0.001494 5 C 0.381889 0.376175 -0.030118 -0.004104 -0.000572 0.002099 6 H -0.014791 -0.018450 0.002100 0.000005 0.000001 -0.000053 7 H 0.462086 -0.018448 -0.000574 -0.000283 0.001494 0.000001 8 H -0.018448 0.492255 -0.004102 0.004028 -0.000282 0.000005 9 C -0.000574 -0.004102 5.162915 0.376172 0.381891 0.381888 10 H -0.000283 0.004028 0.376172 0.492241 -0.018452 -0.018446 11 H 0.001494 -0.000282 0.381891 -0.018452 0.462076 -0.014793 12 H 0.000001 0.000005 0.381888 -0.018446 -0.014793 0.462085 13 S -0.030586 -0.032227 0.250600 -0.032218 -0.030592 -0.030586 13 1 C 0.250602 2 H -0.030592 3 H -0.032216 4 H -0.030587 5 C 0.250602 6 H -0.030589 7 H -0.030586 8 H -0.032227 9 C 0.250600 10 H -0.032218 11 H -0.030592 12 H -0.030586 13 S 14.971364 Mulliken charges: 1 1 C -0.488085 2 H 0.217166 3 H 0.201411 4 H 0.217171 5 C -0.488083 6 H 0.217176 7 H 0.217159 8 H 0.201400 9 C -0.488087 10 H 0.201411 11 H 0.217176 12 H 0.217160 13 S 0.557024 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147653 9 C 0.147660 13 S 0.557024 Electronic spatial extent (au): = 582.4605 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5954 Y= 1.4886 Z= 0.4515 Tot= 4.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5259 YY= -22.4308 ZZ= -30.7552 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3781 YY= 1.4731 ZZ= -6.8512 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.2711 YYY= -20.6118 ZZZ= -32.5863 XYY= 18.7122 XXY= -5.9983 XXZ= -6.3637 XZZ= 30.5469 YZZ= -9.2462 YYZ= -6.0188 XYZ= -0.1884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.3419 YYYY= -206.6654 ZZZZ= -99.3959 XXXY= 21.0192 XXXZ= 13.5753 YYYX= 17.1248 YYYZ= -6.5150 ZZZX= 27.4107 ZZZY= -11.0735 XXYY= -82.5715 XXZZ= -82.4651 YYZZ= -54.6660 XXYZ= -1.7221 YYXZ= 6.5967 ZZXY= 9.3105 N-N= 1.859425027892D+02 E-N=-1.583509056375D+03 KE= 5.151294983246D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\25-J an-2014\0\\# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine\\[S(CH3)3]+ optimisation\\1,1\C,-1.719634925,1.7650668905,0. 00553547\H,-1.2002157661,2.639746187,0.4013864403\H,-1.6073145766,1.69 85344781,-1.0780278784\H,-2.7727419613,1.808674238,0.2894657224\C,0.68 70024959,0.2481487577,0.1310616345\H,1.2227716218,1.1123024166,0.52822 91722\H,1.1561989267,-0.6682781739,0.4937812674\H,0.6595581992,0.27027 65571,-0.9597497712\C,-1.8253831492,-1.0802454957,-0.0478846237\H,-1.7 062706711,-0.9820641544,-1.1283067508\H,-1.3734151992,-2.0053285893,0. 3147492513\H,-2.8793750758,-1.0557206753,0.2350568861\S,-1.0018359193, 0.2980685637,0.81470418\\Version=ES64L-G09RevD.01\HF=-517.6832745\RMSD =9.681e-09\RMSF=3.937e-07\Dipole=0.0236857,0.0062323,-0.3788991\Quadru pole=3.998486,1.0952463,-5.0937323,-1.0648698,0.0464274,0.2007559\PG=C 01 [X(C3H9S1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 6 minutes 18.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 16:05:52 2014.