Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86592/Gau-4455.inp" -scrdir="/home/scan-user-1/run/86592/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4456. 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 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363543.cx1b/rwf --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ [S(CH3)3]+ optmisation and frequency ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.16214 0.70935 1.20025 H -0.1961 1.7176 1.20122 H -0.19295 0.20384 2.0739 H 1.23214 0.71102 1.19928 C 0.15994 0.7109 -1.20025 H -0.19513 0.20538 -2.0739 H -0.1999 1.71858 -1.20025 H 1.22994 0.71428 -1.20025 C 0.16431 -1.36876 -0.00134 H -0.19056 -1.87422 0.87243 H -0.19257 -1.87324 -0.87487 H 1.23431 -1.36708 -0.00258 S -0.32787 0.01639 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9989 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0011 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0011 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.9989 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.8889 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.8889 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.1111 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.8889 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.8889 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.1111 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9855 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9855 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9855 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0145 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0145 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9855 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 0.162140 0.709352 1.200250 2 1 0 -0.196095 1.717601 1.201219 3 1 0 -0.192951 0.203836 2.073900 4 1 0 1.232138 0.711016 1.199282 5 6 0 0.159944 0.710902 -1.200249 6 1 0 -0.195129 0.205377 -2.073901 7 1 0 -0.199903 1.718577 -1.200248 8 1 0 1.229939 0.714277 -1.200248 9 6 0 0.164307 -1.368764 -0.001344 10 1 0 -0.190559 -1.874216 0.872433 11 1 0 -0.192573 -1.873236 -0.874868 12 1 0 1.234305 -1.367083 -0.002577 13 16 0 -0.327869 0.016393 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628166 3.331922 2.628184 0.000000 6 H 3.331921 3.607386 4.147802 3.606451 1.070000 7 H 2.629068 2.401470 3.607566 2.970465 1.070000 8 H 2.627282 2.967706 3.606274 2.399533 1.070000 9 C 2.400500 3.331921 2.628182 2.628165 2.400500 10 H 2.628057 3.606838 2.400381 2.968893 3.331921 11 H 3.331921 4.147802 3.606863 3.606974 2.628290 12 H 2.628291 3.606999 2.969276 2.400618 2.628058 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.627281 3.331920 2.629068 0.000000 10 H 3.606330 4.147802 3.607509 1.070000 0.000000 11 H 2.399649 3.606529 2.970629 1.070000 1.747303 12 H 2.967540 3.607307 2.401352 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156345 -0.692188 1.200842 2 1 0 0.200306 -1.700999 1.201159 3 1 0 0.201135 -0.187230 2.073840 4 1 0 -1.226345 -0.692170 1.201829 5 6 0 -0.158538 -0.693741 -1.199657 6 1 0 0.195732 -0.188775 -2.073958 7 1 0 0.199724 -1.701981 -1.200311 8 1 0 -1.228535 -0.695434 -1.197701 9 6 0 -0.157442 1.385929 -0.000753 10 1 0 0.199814 1.890823 0.872373 11 1 0 0.198635 1.889840 -0.874929 12 1 0 -1.227442 1.385929 -0.000030 13 16 0 0.332558 0.000000 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603658 8.4603606 4.9948694 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1826471167 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.59D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.448589519 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09720 -0.08664 -0.08656 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01617 0.01635 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14060 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26477 0.26478 0.41064 0.42342 Alpha virt. eigenvalues -- 0.42347 0.49401 0.49411 0.49418 0.53955 Alpha virt. eigenvalues -- 0.53961 0.59975 0.64452 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02546 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23861 1.23874 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45635 1.45644 1.57586 1.80835 1.80841 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87980 1.87986 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25054 2.25065 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31573 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71413 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30709 3.30713 3.83201 Alpha virt. eigenvalues -- 4.31901 4.31903 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225545 0.401114 0.401108 0.349256 -0.053880 0.007531 2 H 0.401114 0.450711 -0.003229 -0.022778 0.000735 0.000323 3 H 0.401108 -0.003229 0.450695 -0.022778 0.007530 -0.000161 4 H 0.349256 -0.022778 -0.022778 0.547494 -0.018876 -0.000371 5 C -0.053880 0.000735 0.007530 -0.018876 5.225535 0.401104 6 H 0.007531 0.000323 -0.000161 -0.000371 0.401104 0.450722 7 H 0.000719 0.004597 0.000323 -0.002349 0.401132 -0.003228 8 H -0.018872 -0.002360 -0.000371 0.016323 0.349245 -0.022751 9 C -0.053857 0.007532 0.000710 -0.018850 -0.053863 0.000723 10 H 0.000726 0.000324 0.004601 -0.002352 0.007531 0.000325 11 H 0.007529 -0.000161 0.000324 -0.000372 0.000704 0.004604 12 H -0.018859 -0.000372 -0.002350 0.016294 -0.018843 -0.002355 13 S 0.234651 -0.059172 -0.059140 -0.021490 0.234666 -0.059155 7 8 9 10 11 12 1 C 0.000719 -0.018872 -0.053857 0.000726 0.007529 -0.018859 2 H 0.004597 -0.002360 0.007532 0.000324 -0.000161 -0.000372 3 H 0.000323 -0.000371 0.000710 0.004601 0.000324 -0.002350 4 H -0.002349 0.016323 -0.018850 -0.002352 -0.000372 0.016294 5 C 0.401132 0.349245 -0.053863 0.007531 0.000704 -0.018843 6 H -0.003228 -0.022751 0.000723 0.000325 0.004604 -0.002355 7 H 0.450686 -0.022808 0.007531 -0.000161 0.000324 -0.000373 8 H -0.022808 0.547519 -0.018844 -0.000373 -0.002343 0.016274 9 C 0.007531 -0.018844 5.225601 0.401120 0.401118 0.349247 10 H -0.000161 -0.000373 0.401120 0.450694 -0.003222 -0.022780 11 H 0.000324 -0.002343 0.401118 -0.003222 0.450674 -0.022785 12 H -0.000373 0.016274 0.349247 -0.022780 -0.022785 0.547576 13 S -0.059173 -0.021485 0.234639 -0.059173 -0.059149 -0.021495 13 1 C 0.234651 2 H -0.059172 3 H -0.059140 4 H -0.021490 5 C 0.234666 6 H -0.059155 7 H -0.059173 8 H -0.021485 9 C 0.234639 10 H -0.059173 11 H -0.059149 12 H -0.021495 13 S 15.146182 Mulliken charges: 1 1 C -0.482713 2 H 0.222736 3 H 0.222739 4 H 0.180850 5 C -0.482721 6 H 0.222689 7 H 0.222780 8 H 0.180844 9 C -0.482808 10 H 0.222739 11 H 0.222753 12 H 0.180820 13 S 0.569293 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143612 5 C 0.143592 9 C 0.143504 13 S 0.569293 Electronic spatial extent (au): = 319.7859 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7373 Y= 0.0001 Z= 0.0006 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0641 YY= -23.4202 ZZ= -23.4187 XY= -0.0005 XZ= 0.0073 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5475 ZZ= 2.5490 XY= -0.0005 XZ= 0.0073 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3540 YYY= 0.3068 ZZZ= -0.0065 XYY= 2.3481 XXY= -0.0038 XXZ= 0.0099 XZZ= 2.3427 YZZ= -0.3017 YYZ= -0.0042 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4398 YYYY= -149.5905 ZZZZ= -149.5717 XXXY= 0.0022 XXXZ= -0.0501 YYYX= -1.3889 YYYZ= 0.0012 ZZZX= -0.0243 ZZZY= -0.0080 XXYY= -38.7631 XXZZ= -38.7741 YYZZ= -49.8540 XXYZ= 0.0049 YYXZ= -0.0125 ZZXY= 1.3809 N-N= 2.181826471167D+02 E-N=-1.648896506089D+03 KE= 5.177449143905D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094572402 0.123140630 0.213284941 2 1 -0.003137906 0.016503539 0.008717406 3 1 -0.003097377 -0.000725633 0.018653628 4 1 0.025741927 0.007356466 0.012684264 5 6 0.094197251 0.123434586 -0.213289775 6 1 -0.003122976 -0.000711458 -0.018645556 7 1 -0.003162561 0.016510459 -0.008701747 8 1 0.025720387 0.007388112 -0.012717574 9 6 0.094996658 -0.246048234 -0.000244303 10 1 -0.003090853 -0.015853881 0.009912281 11 1 -0.003113637 -0.015843920 -0.009919619 12 1 0.025721174 -0.014546647 -0.000033250 13 16 -0.342224488 -0.000604018 0.000299305 ------------------------------------------------------------------- Cartesian Forces: Max 0.342224488 RMS 0.092078767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313844965 RMS 0.076899726 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69628670D-01 EMin= 4.73556874D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08803041 RMS(Int)= 0.00021625 Iteration 2 RMS(Cart)= 0.00014409 RMS(Int)= 0.00008615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R2 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R3 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R4 2.77790 0.31383 0.00000 0.16534 0.16534 2.94323 R5 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R6 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R7 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R8 2.77790 0.31384 0.00000 0.16534 0.16534 2.94324 R9 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R10 2.02201 0.01661 0.00000 0.01561 0.01561 2.03761 R11 2.02201 0.02570 0.00000 0.02415 0.02415 2.04615 R12 2.77790 0.31376 0.00000 0.16530 0.16530 2.94319 A1 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A2 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A3 1.91063 0.00702 0.00000 0.00968 0.00958 1.92021 A4 1.91063 -0.01103 0.00000 -0.01514 -0.01531 1.89532 A5 1.91063 0.00703 0.00000 0.00969 0.00959 1.92022 A6 1.91063 0.01862 0.00000 0.02649 0.02631 1.93695 A7 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A8 1.91063 -0.01103 0.00000 -0.01515 -0.01532 1.89531 A9 1.91063 0.00702 0.00000 0.00968 0.00958 1.92021 A10 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A11 1.91063 0.00702 0.00000 0.00969 0.00959 1.92022 A12 1.91063 0.01863 0.00000 0.02650 0.02632 1.93695 A13 1.91063 -0.01068 0.00000 -0.01568 -0.01571 1.89492 A14 1.91063 -0.01100 0.00000 -0.01510 -0.01527 1.89536 A15 1.91063 0.00708 0.00000 0.00977 0.00967 1.92030 A16 1.91063 -0.01100 0.00000 -0.01509 -0.01527 1.89537 A17 1.91063 0.00709 0.00000 0.00978 0.00968 1.92031 A18 1.91063 0.01850 0.00000 0.02632 0.02614 1.93678 A19 1.91063 -0.00134 0.00000 -0.00241 -0.00242 1.90821 A20 1.91063 -0.00138 0.00000 -0.00247 -0.00248 1.90815 A21 1.91063 -0.00137 0.00000 -0.00245 -0.00247 1.90817 D1 1.04718 0.00387 0.00000 0.00661 0.00666 1.05384 D2 3.14157 0.00052 0.00000 0.00061 0.00067 -3.14094 D3 3.14157 -0.00053 0.00000 -0.00063 -0.00068 3.14089 D4 -1.04722 -0.00388 0.00000 -0.00662 -0.00668 -1.05389 D5 -1.04722 0.00167 0.00000 0.00299 0.00299 -1.04423 D6 1.04718 -0.00168 0.00000 -0.00301 -0.00301 1.04417 D7 3.13965 0.00054 0.00000 0.00065 0.00070 3.14036 D8 1.04526 0.00390 0.00000 0.00665 0.00671 1.05196 D9 -1.04914 -0.00386 0.00000 -0.00659 -0.00664 -1.05578 D10 3.13965 -0.00051 0.00000 -0.00058 -0.00064 3.13901 D11 1.04526 -0.00165 0.00000 -0.00295 -0.00295 1.04231 D12 -1.04914 0.00171 0.00000 0.00305 0.00305 -1.04609 D13 1.04694 0.00387 0.00000 0.00660 0.00665 1.05360 D14 3.14134 0.00053 0.00000 0.00063 0.00069 -3.14116 D15 3.14134 -0.00053 0.00000 -0.00063 -0.00069 3.14065 D16 -1.04745 -0.00387 0.00000 -0.00660 -0.00665 -1.05410 D17 -1.04745 0.00167 0.00000 0.00299 0.00299 -1.04446 D18 1.04694 -0.00166 0.00000 -0.00298 -0.00298 1.04397 Item Value Threshold Converged? Maximum Force 0.313845 0.000450 NO RMS Force 0.076900 0.000300 NO Maximum Displacement 0.201864 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.257643D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161606 0.749891 1.270625 2 1 0 -0.196238 1.766961 1.283174 3 1 0 -0.193132 0.249975 2.157687 4 1 0 1.244097 0.764446 1.292046 5 6 0 0.159287 0.751547 -1.270570 6 1 0 -0.195478 0.251643 -2.157625 7 1 0 -0.200174 1.768061 -1.282138 8 1 0 1.241734 0.767823 -1.292983 9 6 0 0.163880 -1.449945 -0.001396 10 1 0 -0.190556 -1.969897 0.874200 11 1 0 -0.192560 -1.968925 -0.876753 12 1 0 1.246392 -1.473904 -0.002645 13 16 0 -0.361165 0.016357 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078259 0.000000 3 H 1.078255 1.751008 0.000000 4 H 1.082801 1.754902 1.754891 0.000000 5 C 2.541197 2.771114 3.482631 2.782801 0.000000 6 H 3.482622 3.759692 4.315313 3.773006 1.078253 7 H 2.772031 2.565315 3.759924 3.117625 1.078260 8 H 2.781921 3.114904 3.772815 2.585032 1.082802 9 C 2.541126 3.482569 2.771070 2.782694 2.541140 10 H 2.770996 3.759176 2.564211 3.116000 3.482627 11 H 3.482618 4.315338 3.759168 3.773459 2.771256 12 H 2.782668 3.773291 3.116252 2.585816 2.782457 13 S 1.557492 2.176759 2.176766 2.192217 1.557495 6 7 8 9 10 6 H 0.000000 7 H 1.751006 0.000000 8 H 1.754886 1.754905 0.000000 9 C 2.770174 3.482585 2.783606 0.000000 10 H 3.758620 4.315347 3.774022 1.078259 0.000000 11 H 2.563506 3.758917 3.117729 1.078258 1.750954 12 H 3.114552 3.773592 2.586568 1.082778 1.754903 13 S 2.176757 2.176771 2.192227 1.557471 2.176808 11 12 13 11 H 0.000000 12 H 1.754906 0.000000 13 S 2.176813 2.192060 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180068 -0.871751 0.168703 2 1 0 1.077144 -1.884234 -0.187566 3 1 0 2.117584 -0.475861 -0.187623 4 1 0 1.200878 -0.887070 1.251196 5 6 0 -1.345017 -0.586053 0.168705 6 1 0 -2.170240 0.010436 -0.186029 7 1 0 -1.471842 -1.595258 -0.189159 8 1 0 -1.367955 -0.598124 1.251197 9 6 0 0.164954 1.457811 0.168708 10 1 0 1.093343 1.874906 -0.187337 11 1 0 -0.646491 2.071928 -0.187743 12 1 0 0.167593 1.483324 1.251182 13 16 0 -0.000003 -0.000005 -0.354051 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6288511 7.6284628 4.4837538 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.9439826235 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706295 -0.040026 -0.705649 0.040058 Ang= -90.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.573742325 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065771236 0.069610237 0.120495076 2 1 -0.003748614 0.009749715 0.003709677 3 1 -0.003747607 -0.001705786 0.010326123 4 1 0.012832293 0.004266585 0.007321595 5 6 0.065598312 0.069788824 -0.120500879 6 1 -0.003764443 -0.001668205 -0.010332679 7 1 -0.003774791 0.009779461 -0.003733230 8 1 0.012856825 0.004190825 -0.007281843 9 6 0.066003062 -0.139045108 -0.000162710 10 1 -0.003704362 -0.008084760 0.006618562 11 1 -0.003738257 -0.008066332 -0.006629429 12 1 0.012902565 -0.008487842 -0.000014524 13 16 -0.213486216 -0.000327616 0.000184261 ------------------------------------------------------------------- Cartesian Forces: Max 0.213486216 RMS 0.055029554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178198972 RMS 0.043664932 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11626022 RMS(Int)= 0.03176559 Iteration 2 RMS(Cart)= 0.05994201 RMS(Int)= 0.00048129 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00048116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.01048 0.03121 0.00000 0.03121 2.06883 R2 2.03761 0.01052 0.03120 0.00000 0.03120 2.06881 R3 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R4 2.94323 0.17818 0.33067 0.00000 0.33067 3.27390 R5 2.03760 0.01052 0.03119 0.00000 0.03119 2.06879 R6 2.03762 0.01052 0.03122 0.00000 0.03122 2.06884 R7 2.04620 0.01306 0.04838 0.00000 0.04838 2.09458 R8 2.94324 0.17815 0.33068 0.00000 0.33068 3.27392 R9 2.03761 0.01049 0.03122 0.00000 0.03122 2.06883 R10 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R11 2.04615 0.01309 0.04829 0.00000 0.04829 2.09445 R12 2.94319 0.17820 0.33059 0.00000 0.33059 3.27379 A1 1.89501 -0.00454 -0.03124 0.00000 -0.03136 1.86365 A2 1.89533 -0.00492 -0.03060 0.00000 -0.03154 1.86379 A3 1.92021 0.00113 0.01915 0.00000 0.01855 1.93876 A4 1.89532 -0.00490 -0.03063 0.00000 -0.03157 1.86375 A5 1.92022 0.00113 0.01918 0.00000 0.01858 1.93880 A6 1.93695 0.01163 0.05262 0.00000 0.05160 1.98855 A7 1.89501 -0.00458 -0.03125 0.00000 -0.03136 1.86365 A8 1.89531 -0.00488 -0.03064 0.00000 -0.03158 1.86373 A9 1.92021 0.00114 0.01915 0.00000 0.01856 1.93876 A10 1.89533 -0.00486 -0.03060 0.00000 -0.03154 1.86379 A11 1.92022 0.00119 0.01917 0.00000 0.01858 1.93879 A12 1.93695 0.01151 0.05264 0.00000 0.05162 1.98857 A13 1.89492 -0.00452 -0.03142 0.00000 -0.03154 1.86338 A14 1.89536 -0.00494 -0.03054 0.00000 -0.03148 1.86388 A15 1.92030 0.00112 0.01934 0.00000 0.01874 1.93904 A16 1.89537 -0.00492 -0.03053 0.00000 -0.03147 1.86390 A17 1.92031 0.00109 0.01935 0.00000 0.01875 1.93906 A18 1.93678 0.01169 0.05229 0.00000 0.05126 1.98804 A19 1.90821 -0.00224 -0.00484 0.00000 -0.00491 1.90330 A20 1.90815 -0.00223 -0.00496 0.00000 -0.00502 1.90313 A21 1.90817 -0.00232 -0.00493 0.00000 -0.00499 1.90317 D1 1.05384 0.00487 0.01332 0.00000 0.01363 1.06746 D2 -3.14094 -0.00066 0.00134 0.00000 0.00166 -3.13928 D3 3.14089 0.00067 -0.00137 0.00000 -0.00169 3.13920 D4 -1.05389 -0.00486 -0.01335 0.00000 -0.01366 -1.06755 D5 -1.04423 0.00278 0.00597 0.00000 0.00596 -1.03827 D6 1.04417 -0.00275 -0.00601 0.00000 -0.00600 1.03817 D7 3.14036 -0.00062 0.00141 0.00000 0.00173 -3.14110 D8 1.05196 0.00485 0.01341 0.00000 0.01371 1.06568 D9 -1.05578 -0.00482 -0.01329 0.00000 -0.01359 -1.06937 D10 3.13901 0.00065 -0.00129 0.00000 -0.00161 3.13740 D11 1.04231 -0.00270 -0.00591 0.00000 -0.00590 1.03641 D12 -1.04609 0.00278 0.00609 0.00000 0.00609 -1.04000 D13 1.05360 0.00483 0.01331 0.00000 0.01361 1.06721 D14 -3.14116 -0.00065 0.00138 0.00000 0.00170 -3.13946 D15 3.14065 0.00063 -0.00138 0.00000 -0.00170 3.13895 D16 -1.05410 -0.00484 -0.01331 0.00000 -0.01361 -1.06772 D17 -1.04446 0.00273 0.00598 0.00000 0.00597 -1.03849 D18 1.04397 -0.00275 -0.00595 0.00000 -0.00594 1.03802 Item Value Threshold Converged? Maximum Force 0.178199 0.000450 NO RMS Force 0.043665 0.000300 NO Maximum Displacement 0.403961 0.001800 NO RMS Displacement 0.175622 0.001200 NO Predicted change in Energy=-4.353489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161097 0.830727 1.410969 2 1 0 -0.196053 1.864991 1.446750 3 1 0 -0.193026 0.342302 2.324505 4 1 0 1.266743 0.871362 1.477701 5 6 0 0.158531 0.832601 -1.410808 6 1 0 -0.195705 0.344223 -2.324317 7 1 0 -0.200242 1.866341 -1.445587 8 1 0 1.264051 0.874971 -1.478582 9 6 0 0.163577 -1.611827 -0.001497 10 1 0 -0.190081 -2.160616 0.877306 11 1 0 -0.192067 -2.159661 -0.880091 12 1 0 1.269310 -1.687672 -0.002779 13 16 0 -0.428442 0.016291 0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094777 0.000000 3 H 1.094765 1.757568 0.000000 4 H 1.108403 1.768623 1.768589 0.000000 5 C 2.821779 3.058953 3.783721 3.094046 0.000000 6 H 3.783696 4.066162 4.648823 4.107550 1.094758 7 H 3.059898 2.892341 4.066490 3.418719 1.094781 8 H 3.093213 3.416080 4.107344 2.956286 1.108405 9 C 2.821549 3.783519 3.058769 3.093741 2.821597 10 H 3.058801 4.065688 2.891192 3.416973 3.783694 11 H 3.783663 4.648874 4.065618 4.107847 3.059120 12 H 3.093405 4.107290 3.416938 2.956430 3.093242 13 S 1.732476 2.358930 2.358952 2.405860 1.732485 6 7 8 9 10 6 H 0.000000 7 H 1.757563 0.000000 8 H 1.768573 1.768631 0.000000 9 C 3.057893 3.783572 3.094671 0.000000 10 H 4.065051 4.648905 4.108467 1.094778 0.000000 11 H 2.890544 4.065532 3.418694 1.094774 1.757398 12 H 3.415320 4.107589 2.957222 1.108333 1.768629 13 S 2.358925 2.358964 2.405890 1.732414 2.359082 11 12 13 11 H 0.000000 12 H 1.768636 0.000000 13 S 2.359098 2.405382 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313137 -0.964177 0.191831 2 1 0 1.234307 -1.996592 -0.163757 3 1 0 2.274565 -0.579938 -0.163875 4 1 0 1.376171 -1.010338 1.297477 5 6 0 -1.491651 -0.654988 0.191837 6 1 0 -2.346138 -0.069395 -0.162319 7 1 0 -1.640556 -1.679107 -0.165311 8 1 0 -1.562494 -0.688048 1.297482 9 6 0 0.178530 1.619194 0.191834 10 1 0 1.112092 2.067258 -0.163469 11 1 0 -0.634701 2.260031 -0.163853 12 1 0 0.186806 1.696299 1.297450 13 16 0 -0.000010 -0.000021 -0.397677 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2893789 6.2884148 3.6709564 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3418811414 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.59D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 0.000000 -0.001431 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.667832758 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037044215 0.019442833 0.033581310 2 1 -0.004320101 -0.002353216 -0.005691450 3 1 -0.004345070 -0.003756726 -0.004870442 4 1 -0.007282569 -0.002190613 -0.003740787 5 6 0.037004528 0.019517494 -0.033600917 6 1 -0.004340357 -0.003759018 0.004850366 7 1 -0.004319785 -0.002358975 0.005687382 8 1 -0.007276440 -0.002203261 0.003771983 9 6 0.037099123 -0.038737789 -0.000081986 10 1 -0.004327104 0.006110093 0.000835163 11 1 -0.004336239 0.006126986 -0.000814623 12 1 -0.007255851 0.004256478 0.000045780 13 16 -0.063344350 -0.000094286 0.000028222 ------------------------------------------------------------------- Cartesian Forces: Max 0.063344350 RMS 0.018398394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028148756 RMS 0.008453729 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09235 0.09497 0.09498 0.09501 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17537 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37947 Eigenvalues --- 0.45183 0.87536 0.87536 RFO step: Lambda=-1.27693394D-02 EMin= 4.73556839D-02 Quartic linear search produced a step of 0.27141. Iteration 1 RMS(Cart)= 0.02827629 RMS(Int)= 0.00291908 Iteration 2 RMS(Cart)= 0.00396814 RMS(Int)= 0.00126143 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00126142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06883 -0.00100 0.00847 -0.00473 0.00374 2.07257 R2 2.06881 -0.00098 0.00847 -0.00471 0.00376 2.07257 R3 2.09458 -0.00757 0.01313 -0.02494 -0.01181 2.08277 R4 3.27390 0.02812 0.08975 0.02341 0.11316 3.38706 R5 2.06879 -0.00096 0.00847 -0.00464 0.00383 2.07262 R6 2.06884 -0.00099 0.00847 -0.00473 0.00374 2.07258 R7 2.09458 -0.00758 0.01313 -0.02499 -0.01186 2.08273 R8 3.27392 0.02811 0.08975 0.02341 0.11316 3.38709 R9 2.06883 -0.00099 0.00847 -0.00472 0.00375 2.07258 R10 2.06882 -0.00101 0.00847 -0.00476 0.00371 2.07253 R11 2.09445 -0.00753 0.01311 -0.02486 -0.01175 2.08270 R12 3.27379 0.02815 0.08973 0.02344 0.11316 3.38695 A1 1.86365 0.00639 -0.00851 0.03593 0.02530 1.88895 A2 1.86379 0.00635 -0.00856 0.04652 0.03788 1.90166 A3 1.93876 -0.00826 0.00504 -0.05757 -0.05353 1.88523 A4 1.86375 0.00635 -0.00857 0.04645 0.03780 1.90155 A5 1.93880 -0.00826 0.00504 -0.05761 -0.05357 1.88524 A6 1.98855 -0.00107 0.01401 -0.00400 0.00993 1.99847 A7 1.86365 0.00637 -0.00851 0.03586 0.02521 1.88886 A8 1.86373 0.00636 -0.00857 0.04656 0.03791 1.90164 A9 1.93876 -0.00825 0.00504 -0.05755 -0.05352 1.88524 A10 1.86379 0.00636 -0.00856 0.04649 0.03785 1.90164 A11 1.93879 -0.00826 0.00504 -0.05772 -0.05368 1.88511 A12 1.98857 -0.00109 0.01401 -0.00391 0.01002 1.99859 A13 1.86338 0.00642 -0.00856 0.03608 0.02538 1.88876 A14 1.86388 0.00630 -0.00854 0.04615 0.03753 1.90142 A15 1.93904 -0.00829 0.00509 -0.05776 -0.05367 1.88537 A16 1.86390 0.00633 -0.00854 0.04648 0.03786 1.90176 A17 1.93906 -0.00830 0.00509 -0.05773 -0.05364 1.88542 A18 1.98804 -0.00098 0.01391 -0.00351 0.01032 1.99836 A19 1.90330 -0.00320 -0.00133 -0.04589 -0.05109 1.85221 A20 1.90313 -0.00325 -0.00136 -0.04623 -0.05144 1.85169 A21 1.90317 -0.00318 -0.00136 -0.04565 -0.05088 1.85230 D1 1.06746 0.00518 0.00370 0.06929 0.07146 1.13893 D2 -3.13928 -0.00245 0.00045 -0.03988 -0.03965 3.10425 D3 3.13920 0.00243 -0.00046 0.03940 0.03916 -3.10482 D4 -1.06755 -0.00519 -0.00371 -0.06976 -0.07195 -1.13949 D5 -1.03827 0.00380 0.00162 0.05428 0.05525 -0.98302 D6 1.03817 -0.00382 -0.00163 -0.05488 -0.05586 0.98231 D7 -3.14110 -0.00245 0.00047 -0.03957 -0.03934 3.10275 D8 1.06568 0.00522 0.00372 0.06995 0.07216 1.13784 D9 -1.06937 -0.00520 -0.00369 -0.06961 -0.07179 -1.14116 D10 3.13740 0.00246 -0.00044 0.03991 0.03971 -3.10607 D11 1.03641 -0.00383 -0.00160 -0.05470 -0.05566 0.98074 D12 -1.04000 0.00384 0.00165 0.05482 0.05584 -0.98416 D13 1.06721 0.00520 0.00369 0.06974 0.07191 1.13912 D14 -3.13946 -0.00244 0.00046 -0.03957 -0.03934 3.10439 D15 3.13895 0.00245 -0.00046 0.03978 0.03955 -3.10468 D16 -1.06772 -0.00519 -0.00369 -0.06952 -0.07169 -1.13941 D17 -1.03849 0.00384 0.00162 0.05498 0.05596 -0.98254 D18 1.03802 -0.00380 -0.00161 -0.05432 -0.05529 0.98273 Item Value Threshold Converged? Maximum Force 0.028149 0.000450 NO RMS Force 0.008454 0.000300 NO Maximum Displacement 0.158314 0.001800 NO RMS Displacement 0.028653 0.001200 NO Predicted change in Energy=-7.216733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177998 0.843084 1.432557 2 1 0 -0.196652 1.873818 1.442496 3 1 0 -0.194093 0.334128 2.329989 4 1 0 1.279575 0.862208 1.462708 5 6 0 0.175286 0.845353 -1.432664 6 1 0 -0.196807 0.336477 -2.330173 7 1 0 -0.201283 1.875405 -1.441427 8 1 0 1.276772 0.866568 -1.463844 9 6 0 0.180611 -1.636800 -0.001362 10 1 0 -0.191084 -2.161247 0.887281 11 1 0 -0.192620 -2.160538 -0.889747 12 1 0 1.282208 -1.670596 -0.002112 13 16 0 -0.512218 0.016172 -0.000050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096757 0.000000 3 H 1.096755 1.777160 0.000000 4 H 1.102155 1.789695 1.789620 0.000000 5 C 2.865223 3.076137 3.815147 3.098857 0.000000 6 H 3.815137 4.073874 4.660163 4.103906 1.096782 7 H 3.077227 2.883926 4.074207 3.413723 1.096763 8 H 3.097902 3.410622 4.103669 2.926557 1.102132 9 C 2.864604 3.814642 3.075737 3.097784 2.865264 10 H 3.075638 4.073088 2.882414 3.411046 3.815234 11 H 3.814735 4.659979 4.073090 4.103462 3.076605 12 H 3.097764 4.103266 3.411316 2.925885 3.098670 13 S 1.792357 2.373051 2.373053 2.462918 1.792368 6 7 8 9 10 6 H 0.000000 7 H 1.777130 0.000000 8 H 1.789682 1.789665 0.000000 9 C 3.075651 3.815130 3.099561 0.000000 10 H 4.073164 4.660209 4.104882 1.096763 0.000000 11 H 2.882695 4.073483 3.413514 1.096736 1.777029 12 H 3.411114 4.104449 2.928121 1.102116 1.789511 13 S 2.373089 2.372972 2.462997 1.792298 2.373107 11 12 13 11 H 0.000000 12 H 1.789709 0.000000 13 S 2.373136 2.462755 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754167 -1.472112 0.231991 2 1 0 0.201682 -2.343040 -0.140998 3 1 0 1.783455 -1.532922 -0.141827 4 1 0 0.770983 -1.503656 1.333566 5 6 0 -1.652201 0.083167 0.232165 6 1 0 -2.129670 0.997804 -0.139850 7 1 0 -2.220017 -0.777025 -0.142725 8 1 0 -1.688004 0.083201 1.333715 9 6 0 0.898268 1.388865 0.232027 10 1 0 1.928598 1.345836 -0.141411 11 1 0 0.436533 2.311017 -0.141158 12 1 0 0.917906 1.418538 1.333568 13 16 0 -0.000179 0.000046 -0.458124 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9956191 5.9927855 3.5949432 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6304934001 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.60D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973195 0.000010 -0.000058 0.229981 Ang= 26.59 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.680114996 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012855644 0.007972099 0.013789534 2 1 -0.001018044 -0.003197732 -0.001846607 3 1 -0.001032757 0.000001223 -0.003702220 4 1 -0.005792688 -0.002660371 -0.004635472 5 6 0.012851980 0.008027601 -0.013755578 6 1 -0.001008214 -0.000014068 0.003718792 7 1 -0.001000668 -0.003195279 0.001838634 8 1 -0.005784205 -0.002697992 0.004632793 9 6 0.012874616 -0.015907425 -0.000036514 10 1 -0.001035764 0.003220327 -0.001829771 11 1 -0.001017013 0.003207891 0.001823787 12 1 -0.005811470 0.005273932 0.000008042 13 16 -0.015081419 -0.000030207 -0.000005419 ------------------------------------------------------------------- Cartesian Forces: Max 0.015907425 RMS 0.006714490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260138 RMS 0.003404930 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.22D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0969D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05983 0.09319 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09952 Eigenvalues --- 0.14556 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.16500 Eigenvalues --- 0.17583 0.31896 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38666 0.87536 0.87536 RFO step: Lambda=-2.65736276D-03 EMin= 4.73556619D-02 Quartic linear search produced a step of 0.48843. Iteration 1 RMS(Cart)= 0.04911590 RMS(Int)= 0.00275102 Iteration 2 RMS(Cart)= 0.00306515 RMS(Int)= 0.00135320 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00135320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 -0.00267 0.00183 -0.00847 -0.00664 2.06593 R2 2.07257 -0.00268 0.00184 -0.00852 -0.00668 2.06589 R3 2.08277 -0.00596 -0.00577 -0.01352 -0.01929 2.06348 R4 3.38706 0.00579 0.05527 0.00035 0.05562 3.44268 R5 2.07262 -0.00269 0.00187 -0.00857 -0.00671 2.06591 R6 2.07258 -0.00267 0.00183 -0.00846 -0.00664 2.06595 R7 2.08273 -0.00597 -0.00579 -0.01356 -0.01935 2.06338 R8 3.38709 0.00576 0.05527 0.00029 0.05557 3.44265 R9 2.07258 -0.00267 0.00183 -0.00847 -0.00664 2.06594 R10 2.07253 -0.00267 0.00181 -0.00844 -0.00663 2.06591 R11 2.08270 -0.00596 -0.00574 -0.01358 -0.01932 2.06338 R12 3.38695 0.00583 0.05527 0.00040 0.05567 3.44262 A1 1.88895 0.00205 0.01236 0.00465 0.01559 1.90454 A2 1.90166 0.00433 0.01850 0.02017 0.03815 1.93981 A3 1.88523 -0.00208 -0.02615 0.00449 -0.02253 1.86270 A4 1.90155 0.00435 0.01846 0.02045 0.03840 1.93995 A5 1.88524 -0.00208 -0.02616 0.00457 -0.02246 1.86277 A6 1.99847 -0.00626 0.00485 -0.05216 -0.04781 1.95066 A7 1.88886 0.00206 0.01231 0.00478 0.01567 1.90454 A8 1.90164 0.00434 0.01852 0.02025 0.03824 1.93988 A9 1.88524 -0.00212 -0.02614 0.00414 -0.02288 1.86236 A10 1.90164 0.00434 0.01849 0.02034 0.03831 1.93995 A11 1.88511 -0.00206 -0.02622 0.00478 -0.02231 1.86281 A12 1.99859 -0.00626 0.00489 -0.05210 -0.04770 1.95089 A13 1.88876 0.00208 0.01240 0.00482 0.01579 1.90455 A14 1.90142 0.00431 0.01833 0.02019 0.03801 1.93943 A15 1.88537 -0.00212 -0.02622 0.00426 -0.02283 1.86253 A16 1.90176 0.00430 0.01849 0.02001 0.03800 1.93976 A17 1.88542 -0.00210 -0.02620 0.00451 -0.02255 1.86287 A18 1.99836 -0.00617 0.00504 -0.05160 -0.04705 1.95131 A19 1.85221 -0.00192 -0.02495 -0.01786 -0.04742 1.80479 A20 1.85169 -0.00182 -0.02513 -0.01687 -0.04662 1.80507 A21 1.85230 -0.00186 -0.02485 -0.01737 -0.04685 1.80544 D1 1.13893 0.00175 0.03490 0.01243 0.04603 1.18496 D2 3.10425 -0.00196 -0.01936 -0.02219 -0.04107 3.06319 D3 -3.10482 0.00197 0.01913 0.02271 0.04135 -3.06348 D4 -1.13949 -0.00175 -0.03514 -0.01192 -0.04575 -1.18525 D5 -0.98302 0.00187 0.02698 0.01778 0.04387 -0.93915 D6 0.98231 -0.00184 -0.02728 -0.01684 -0.04323 0.93908 D7 3.10275 -0.00196 -0.01921 -0.02259 -0.04131 3.06144 D8 1.13784 0.00173 0.03525 0.01170 0.04565 1.18349 D9 -1.14116 -0.00175 -0.03506 -0.01224 -0.04599 -1.18716 D10 -3.10607 0.00194 0.01940 0.02205 0.04097 -3.06511 D11 0.98074 -0.00184 -0.02719 -0.01711 -0.04341 0.93733 D12 -0.98416 0.00185 0.02727 0.01718 0.04355 -0.94062 D13 1.13912 0.00177 0.03512 0.01231 0.04614 1.18525 D14 3.10439 -0.00199 -0.01921 -0.02266 -0.04140 3.06299 D15 -3.10468 0.00199 0.01932 0.02262 0.04147 -3.06321 D16 -1.13941 -0.00177 -0.03502 -0.01234 -0.04606 -1.18547 D17 -0.98254 0.00188 0.02733 0.01744 0.04388 -0.93866 D18 0.98273 -0.00188 -0.02701 -0.01753 -0.04365 0.93908 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.003405 0.000300 NO Maximum Displacement 0.187256 0.001800 NO RMS Displacement 0.051015 0.001200 NO Predicted change in Energy=-2.540872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183249 0.841803 1.429790 2 1 0 -0.184167 1.871448 1.433660 3 1 0 -0.180915 0.328256 2.323537 4 1 0 1.273458 0.812846 1.375427 5 6 0 0.180610 0.844041 -1.429727 6 1 0 -0.183797 0.330261 -2.323258 7 1 0 -0.188526 1.873083 -1.432716 8 1 0 1.270873 0.816722 -1.376711 9 6 0 0.185848 -1.634076 -0.001503 10 1 0 -0.178470 -2.152676 0.889296 11 1 0 -0.179849 -2.151996 -0.892109 12 1 0 1.275947 -1.571505 -0.002117 13 16 0 -0.586567 0.015825 0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093242 0.000000 3 H 1.093220 1.781385 0.000000 4 H 1.091948 1.802416 1.802482 0.000000 5 C 2.859518 3.063921 3.805748 3.010677 0.000000 6 H 3.805491 4.060750 4.646796 4.004591 1.093234 7 H 3.065240 2.866380 4.061525 3.338738 1.093251 8 H 3.009984 3.335832 4.004763 2.752142 1.091893 9 C 2.859823 3.805956 3.064486 3.011023 2.860230 10 H 3.064291 4.060780 2.865672 3.337474 3.806195 11 H 3.806033 4.647291 4.061038 4.005509 3.065159 12 H 3.011380 4.005910 3.337695 2.753681 3.012091 13 S 1.821790 2.379161 2.379203 2.446734 1.821772 6 7 8 9 10 6 H 0.000000 7 H 1.781400 0.000000 8 H 1.802404 1.802465 0.000000 9 C 3.063626 3.806402 3.012456 0.000000 10 H 4.060235 4.647427 4.006584 1.093250 0.000000 11 H 2.865275 4.061230 3.339569 1.093231 1.781406 12 H 3.336954 4.007054 2.755570 1.091894 1.802140 13 S 2.378866 2.379234 2.446851 1.821758 2.379000 11 12 13 11 H 0.000000 12 H 1.802331 0.000000 13 S 2.379259 2.447158 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385949 -1.605282 0.261336 2 1 0 -1.373018 -1.900327 -0.104479 3 1 0 0.358978 -2.316885 -0.104496 4 1 0 -0.371638 -1.545480 1.351551 5 6 0 -1.197685 1.136603 0.261481 6 1 0 -0.958549 2.139215 -0.102857 7 1 0 -2.186122 0.848308 -0.106048 8 1 0 -1.154545 1.092955 1.351648 9 6 0 1.583402 0.468421 0.261468 10 1 0 2.332340 -0.238925 -0.104523 11 1 0 1.827334 1.469400 -0.104169 12 1 0 1.525146 0.450759 1.351665 13 16 0 0.000092 0.000158 -0.508375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8999096 5.8972290 3.6350758 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7217756906 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.41D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937793 -0.000012 0.000045 0.347194 Ang= -40.63 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683127194 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001512179 0.000880539 0.001464257 2 1 0.000766849 -0.000752482 0.000193261 3 1 0.000778065 0.000554017 -0.000506941 4 1 -0.000556404 -0.000597112 -0.001032631 5 6 -0.001567605 0.000769681 -0.001459839 6 1 0.000785365 0.000569231 0.000495371 7 1 0.000774932 -0.000744210 -0.000203987 8 1 -0.000605179 -0.000633811 0.001059432 9 6 -0.001508816 -0.001663005 0.000057063 10 1 0.000749380 0.000193988 -0.000748780 11 1 0.000758887 0.000204314 0.000744585 12 1 -0.000569814 0.001299265 -0.000025647 13 16 0.001706521 -0.000080415 -0.000036143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706521 RMS 0.000892471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432861 RMS 0.000812014 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.01D-03 DEPred=-2.54D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4270D+00 7.9876D-01 Trust test= 1.19D+00 RLast= 2.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05347 0.09632 Eigenvalues --- 0.09635 0.09636 0.10115 0.10116 0.10195 Eigenvalues --- 0.14559 0.15690 0.15698 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.17971 0.32203 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38390 0.87536 0.87537 RFO step: Lambda=-1.81081176D-04 EMin= 4.73551215D-02 Quartic linear search produced a step of 0.10300. Iteration 1 RMS(Cart)= 0.01466712 RMS(Int)= 0.00018070 Iteration 2 RMS(Cart)= 0.00015552 RMS(Int)= 0.00010007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 -0.00097 -0.00068 -0.00217 -0.00285 2.06307 R2 2.06589 -0.00093 -0.00069 -0.00204 -0.00273 2.06316 R3 2.06348 -0.00049 -0.00199 -0.00009 -0.00208 2.06141 R4 3.44268 -0.00009 0.00573 -0.00183 0.00390 3.44659 R5 2.06591 -0.00094 -0.00069 -0.00208 -0.00277 2.06315 R6 2.06595 -0.00096 -0.00068 -0.00213 -0.00282 2.06313 R7 2.06338 -0.00053 -0.00199 -0.00021 -0.00220 2.06118 R8 3.44265 -0.00018 0.00572 -0.00193 0.00379 3.44644 R9 2.06594 -0.00095 -0.00068 -0.00212 -0.00281 2.06314 R10 2.06591 -0.00095 -0.00068 -0.00211 -0.00279 2.06312 R11 2.06338 -0.00050 -0.00199 -0.00012 -0.00211 2.06127 R12 3.44262 -0.00029 0.00573 -0.00208 0.00366 3.44628 A1 1.90454 -0.00012 0.00161 0.00086 0.00239 1.90693 A2 1.93981 0.00025 0.00393 -0.00160 0.00226 1.94208 A3 1.86270 0.00099 -0.00232 0.00766 0.00527 1.86797 A4 1.93995 0.00023 0.00396 -0.00179 0.00211 1.94205 A5 1.86277 0.00103 -0.00231 0.00794 0.00556 1.86833 A6 1.95066 -0.00229 -0.00492 -0.01217 -0.01715 1.93351 A7 1.90454 -0.00013 0.00161 0.00084 0.00238 1.90692 A8 1.93988 0.00023 0.00394 -0.00174 0.00214 1.94202 A9 1.86236 0.00110 -0.00236 0.00851 0.00609 1.86845 A10 1.93995 0.00026 0.00395 -0.00162 0.00227 1.94222 A11 1.86281 0.00100 -0.00230 0.00776 0.00539 1.86820 A12 1.95089 -0.00238 -0.00491 -0.01284 -0.01781 1.93308 A13 1.90455 -0.00011 0.00163 0.00096 0.00251 1.90706 A14 1.93943 0.00032 0.00391 -0.00104 0.00282 1.94224 A15 1.86253 0.00102 -0.00235 0.00795 0.00553 1.86806 A16 1.93976 0.00030 0.00391 -0.00136 0.00249 1.94226 A17 1.86287 0.00098 -0.00232 0.00757 0.00518 1.86805 A18 1.95131 -0.00243 -0.00485 -0.01322 -0.01812 1.93319 A19 1.80479 -0.00027 -0.00488 -0.00154 -0.00677 1.79802 A20 1.80507 -0.00030 -0.00480 -0.00181 -0.00695 1.79812 A21 1.80544 -0.00035 -0.00483 -0.00214 -0.00731 1.79813 D1 1.18496 -0.00014 0.00474 -0.00265 0.00202 1.18698 D2 3.06319 -0.00071 -0.00423 -0.00605 -0.01022 3.05296 D3 -3.06348 0.00070 0.00426 0.00592 0.01012 -3.05336 D4 -1.18525 0.00013 -0.00471 0.00252 -0.00212 -1.18737 D5 -0.93915 0.00028 0.00452 0.00161 0.00606 -0.93309 D6 0.93908 -0.00029 -0.00445 -0.00179 -0.00618 0.93290 D7 3.06144 -0.00068 -0.00426 -0.00570 -0.00990 3.05154 D8 1.18349 -0.00015 0.00470 -0.00255 0.00207 1.18556 D9 -1.18716 0.00018 -0.00474 0.00318 -0.00148 -1.18864 D10 -3.06511 0.00071 0.00422 0.00633 0.01049 -3.05461 D11 0.93733 -0.00026 -0.00447 -0.00144 -0.00584 0.93149 D12 -0.94062 0.00027 0.00449 0.00171 0.00613 -0.93448 D13 1.18525 -0.00016 0.00475 -0.00275 0.00192 1.18718 D14 3.06299 -0.00067 -0.00426 -0.00570 -0.00991 3.05309 D15 -3.06321 0.00069 0.00427 0.00590 0.01011 -3.05310 D16 -1.18547 0.00018 -0.00474 0.00295 -0.00173 -1.18720 D17 -0.93866 0.00024 0.00452 0.00125 0.00570 -0.93296 D18 0.93908 -0.00027 -0.00450 -0.00170 -0.00613 0.93295 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.054800 0.001800 NO RMS Displacement 0.014709 0.001200 NO Predicted change in Energy=-1.198375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180060 0.840423 1.427601 2 1 0 -0.177338 1.871966 1.435545 3 1 0 -0.174028 0.329709 2.325246 4 1 0 1.267465 0.798901 1.351585 5 6 0 0.177330 0.842254 -1.427445 6 1 0 -0.176918 0.331594 -2.325051 7 1 0 -0.181292 1.873408 -1.434567 8 1 0 1.264717 0.801814 -1.352330 9 6 0 0.182692 -1.631221 -0.001554 10 1 0 -0.171389 -2.154630 0.888739 11 1 0 -0.173082 -2.153469 -0.891840 12 1 0 1.269854 -1.542506 -0.002523 13 16 0 -0.600378 0.015791 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091731 0.000000 3 H 1.091776 1.780488 0.000000 4 H 1.090849 1.801659 1.801682 0.000000 5 C 2.855048 3.063137 3.803794 2.985512 0.000000 6 H 3.803779 4.063843 4.650298 3.977722 1.091770 7 H 3.064252 2.870115 4.064389 3.319052 1.091760 8 H 2.984290 3.316172 3.977114 2.703918 1.090729 9 C 2.855087 3.803577 3.063739 2.985500 2.855043 10 H 3.063370 4.063559 2.869757 3.317812 3.803633 11 H 3.803670 4.649824 4.063965 3.978017 3.063334 12 H 2.985173 3.977565 3.317905 2.704774 2.985145 13 S 1.823855 2.384205 2.384523 2.434793 1.823778 6 7 8 9 10 6 H 0.000000 7 H 1.780498 0.000000 8 H 1.801556 1.801671 0.000000 9 C 3.062776 3.803740 2.985805 0.000000 10 H 4.063223 4.650048 3.978109 1.091765 0.000000 11 H 2.868736 4.063294 3.318586 1.091754 1.780579 12 H 3.316555 3.978071 2.705151 1.090776 1.801728 13 S 2.384544 2.384336 2.434311 1.823692 2.384152 11 12 13 11 H 0.000000 12 H 1.801728 0.000000 13 S 2.384132 2.434351 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641083 0.155223 0.264108 2 1 0 -2.076995 1.090787 -0.091669 3 1 0 -2.245150 -0.681743 -0.091654 4 1 0 -1.554929 0.147055 1.351519 5 6 0 0.954884 1.343607 0.264142 6 1 0 1.983614 1.252897 -0.090043 7 1 0 0.532836 2.285083 -0.092844 8 1 0 0.903131 1.273606 1.351392 9 6 0 0.686119 -1.498758 0.264221 10 1 0 0.094016 -2.344213 -0.091547 11 1 0 1.713008 -1.603047 -0.091515 12 1 0 0.649882 -1.419665 1.351522 13 16 0 0.000067 -0.000075 -0.516249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8980267 5.8978191 3.6496178 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7843128824 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.755355 0.000014 -0.000014 0.655316 Ang= 81.89 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683245282 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095373 -0.000234133 -0.000341206 2 1 0.000367305 0.000064919 -0.000026825 3 1 0.000361031 -0.000050749 -0.000007657 4 1 0.000254912 -0.000019313 -0.000041705 5 6 -0.001077021 -0.000164178 0.000310455 6 1 0.000357038 -0.000063314 0.000013547 7 1 0.000370928 0.000043980 0.000036519 8 1 0.000381346 -0.000015173 0.000044747 9 6 -0.001094310 0.000334607 -0.000030981 10 1 0.000366375 -0.000019488 0.000039014 11 1 0.000375055 -0.000007553 -0.000046235 12 1 0.000252965 0.000074529 -0.000009429 13 16 0.000179750 0.000055866 0.000059756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095373 RMS 0.000362065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474687 RMS 0.000240375 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.18D-04 DEPred=-1.20D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 1.4270D+00 1.4318D-01 Trust test= 9.85D-01 RLast= 4.77D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04640 0.04736 0.04736 0.04737 0.09174 Eigenvalues --- 0.09714 0.09716 0.09716 0.10086 0.10087 Eigenvalues --- 0.15573 0.15585 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16199 Eigenvalues --- 0.17101 0.32492 0.37106 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37278 Eigenvalues --- 0.39241 0.87536 0.87550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.91307029D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25274 -0.25274 Iteration 1 RMS(Cart)= 0.00608907 RMS(Int)= 0.00002362 Iteration 2 RMS(Cart)= 0.00002937 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 -0.00006 -0.00072 0.00024 -0.00049 2.06259 R2 2.06316 -0.00010 -0.00069 0.00006 -0.00063 2.06252 R3 2.06141 0.00026 -0.00052 0.00101 0.00049 2.06189 R4 3.44659 -0.00047 0.00099 -0.00155 -0.00056 3.44603 R5 2.06315 -0.00009 -0.00070 0.00011 -0.00059 2.06255 R6 2.06313 -0.00008 -0.00071 0.00015 -0.00056 2.06256 R7 2.06118 0.00037 -0.00056 0.00140 0.00085 2.06203 R8 3.44644 -0.00041 0.00096 -0.00144 -0.00048 3.44596 R9 2.06314 -0.00008 -0.00071 0.00017 -0.00054 2.06259 R10 2.06312 -0.00009 -0.00071 0.00013 -0.00058 2.06254 R11 2.06127 0.00026 -0.00053 0.00102 0.00049 2.06175 R12 3.44628 -0.00038 0.00092 -0.00137 -0.00044 3.44584 A1 1.90693 0.00008 0.00060 0.00171 0.00229 1.90922 A2 1.94208 -0.00021 0.00057 -0.00225 -0.00168 1.94039 A3 1.86797 0.00032 0.00133 0.00144 0.00276 1.87073 A4 1.94205 -0.00019 0.00053 -0.00206 -0.00152 1.94053 A5 1.86833 0.00029 0.00141 0.00118 0.00258 1.87091 A6 1.93351 -0.00025 -0.00434 0.00027 -0.00407 1.92944 A7 1.90692 0.00009 0.00060 0.00175 0.00233 1.90924 A8 1.94202 -0.00018 0.00054 -0.00200 -0.00146 1.94056 A9 1.86845 0.00023 0.00154 0.00057 0.00210 1.87055 A10 1.94222 -0.00020 0.00057 -0.00210 -0.00153 1.94069 A11 1.86820 0.00030 0.00136 0.00129 0.00264 1.87084 A12 1.93308 -0.00021 -0.00450 0.00075 -0.00375 1.92933 A13 1.90706 0.00005 0.00063 0.00148 0.00209 1.90915 A14 1.94224 -0.00019 0.00071 -0.00223 -0.00152 1.94072 A15 1.86806 0.00035 0.00140 0.00168 0.00307 1.87113 A16 1.94226 -0.00020 0.00063 -0.00225 -0.00162 1.94064 A17 1.86805 0.00034 0.00131 0.00165 0.00295 1.87100 A18 1.93319 -0.00031 -0.00458 -0.00001 -0.00459 1.92860 A19 1.79802 -0.00020 -0.00171 -0.00217 -0.00391 1.79411 A20 1.79812 -0.00015 -0.00176 -0.00173 -0.00351 1.79460 A21 1.79813 -0.00023 -0.00185 -0.00225 -0.00413 1.79400 D1 1.18698 -0.00002 0.00051 0.00024 0.00074 1.18772 D2 3.05296 -0.00037 -0.00258 -0.00339 -0.00597 3.04699 D3 -3.05336 0.00038 0.00256 0.00354 0.00610 -3.04726 D4 -1.18737 0.00002 -0.00054 -0.00009 -0.00061 -1.18798 D5 -0.93309 0.00018 0.00153 0.00193 0.00346 -0.92963 D6 0.93290 -0.00017 -0.00156 -0.00170 -0.00326 0.92964 D7 3.05154 -0.00034 -0.00250 -0.00328 -0.00578 3.04576 D8 1.18556 -0.00004 0.00052 -0.00005 0.00046 1.18602 D9 -1.18864 0.00003 -0.00037 -0.00032 -0.00068 -1.18932 D10 -3.05461 0.00033 0.00265 0.00291 0.00556 -3.04905 D11 0.93149 -0.00015 -0.00148 -0.00164 -0.00311 0.92839 D12 -0.93448 0.00015 0.00155 0.00159 0.00314 -0.93135 D13 1.18718 -0.00003 0.00049 0.00000 0.00047 1.18765 D14 3.05309 -0.00037 -0.00250 -0.00357 -0.00608 3.04701 D15 -3.05310 0.00037 0.00255 0.00338 0.00593 -3.04717 D16 -1.18720 0.00003 -0.00044 -0.00019 -0.00061 -1.18781 D17 -0.93296 0.00016 0.00144 0.00167 0.00310 -0.92985 D18 0.93295 -0.00018 -0.00155 -0.00190 -0.00344 0.92951 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.021046 0.001800 NO RMS Displacement 0.006104 0.001200 NO Predicted change in Energy=-1.509679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177930 0.839253 1.425310 2 1 0 -0.173959 1.872401 1.435004 3 1 0 -0.170616 0.329279 2.325134 4 1 0 1.264933 0.793860 1.342382 5 6 0 0.175473 0.840738 -1.424863 6 1 0 -0.173626 0.330469 -2.324326 7 1 0 -0.177652 1.873458 -1.433930 8 1 0 1.262674 0.796296 -1.343099 9 6 0 0.180466 -1.628497 -0.001773 10 1 0 -0.167676 -2.154634 0.888901 11 1 0 -0.169772 -2.153069 -0.892512 12 1 0 1.267167 -1.531370 -0.003025 13 16 0 -0.607650 0.015846 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091474 0.000000 3 H 1.091440 1.781452 0.000000 4 H 1.091106 1.800622 1.800678 0.000000 5 C 2.850175 3.060273 3.800506 2.974351 0.000000 6 H 3.800293 4.063264 4.649461 3.965972 1.091457 7 H 3.061254 2.868937 4.063878 3.309757 1.091462 8 H 2.973652 3.307532 3.965900 2.685482 1.091177 9 C 2.850678 3.800820 3.061150 2.975002 2.849970 10 H 3.061133 4.063899 2.869250 3.309324 3.800461 11 H 3.800945 4.649920 4.063901 3.967054 3.060306 12 H 2.974295 3.966160 3.309011 2.686414 2.973266 13 S 1.823559 2.385965 2.386085 2.431596 1.823525 6 7 8 9 10 6 H 0.000000 7 H 1.781470 0.000000 8 H 1.800767 1.800851 0.000000 9 C 3.058951 3.800395 2.974887 0.000000 10 H 4.062093 4.649856 3.966826 1.091478 0.000000 11 H 2.866717 4.062771 3.309635 1.091447 1.781414 12 H 3.306171 3.965834 2.685860 1.091033 1.800767 13 S 2.385779 2.386014 2.431530 1.823457 2.386191 11 12 13 11 H 0.000000 12 H 1.800691 0.000000 13 S 2.386066 2.430808 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540519 -0.579008 0.265370 2 1 0 -2.344892 0.070258 -0.084992 3 1 0 -1.718355 -1.597382 -0.084673 4 1 0 -1.452106 -0.545501 1.352372 5 6 0 0.268605 1.623393 0.265256 6 1 0 1.233804 1.994589 -0.083861 7 1 0 -0.523522 2.286878 -0.086326 8 1 0 0.251680 1.530296 1.352323 9 6 0 1.271960 -1.044117 0.265411 10 1 0 1.112419 -2.065690 -0.084244 11 1 0 2.242664 -0.688743 -0.084874 12 1 0 1.198414 -0.983176 1.352256 13 16 0 -0.000024 -0.000196 -0.520263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9038565 5.9011417 3.6611428 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8740353100 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.33D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974352 0.000062 -0.000039 -0.225028 Ang= 26.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683254822 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361534 -0.000203653 -0.000441590 2 1 0.000083673 0.000103851 -0.000021048 3 1 0.000097508 -0.000079976 0.000113314 4 1 0.000107479 0.000008549 0.000052033 5 6 -0.000376736 -0.000256970 0.000331993 6 1 0.000110391 -0.000047673 -0.000127013 7 1 0.000115540 0.000114992 0.000020417 8 1 0.000149621 0.000083095 -0.000139137 9 6 -0.000357679 0.000464511 0.000048931 10 1 0.000114746 -0.000015329 0.000105432 11 1 0.000083903 -0.000030473 -0.000119017 12 1 0.000194703 -0.000166251 -0.000008657 13 16 0.000038385 0.000025326 0.000184341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464511 RMS 0.000185871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354928 RMS 0.000108454 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.54D-06 DEPred=-1.51D-05 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4270D+00 6.3546D-02 Trust test= 6.32D-01 RLast= 2.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04481 0.04736 0.04736 0.04757 0.07970 Eigenvalues --- 0.09732 0.09735 0.09748 0.10067 0.10074 Eigenvalues --- 0.14563 0.15526 0.15537 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16193 Eigenvalues --- 0.19030 0.31529 0.37206 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37735 Eigenvalues --- 0.39075 0.87546 0.87647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.50537623D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50064 -0.65167 0.15103 Iteration 1 RMS(Cart)= 0.00114727 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00007 0.00019 -0.00003 0.00016 2.06275 R2 2.06252 0.00010 0.00009 0.00020 0.00030 2.06282 R3 2.06189 0.00010 0.00056 -0.00023 0.00033 2.06222 R4 3.44603 -0.00035 -0.00087 -0.00077 -0.00164 3.44438 R5 2.06255 0.00009 0.00012 0.00010 0.00023 2.06278 R6 2.06256 0.00007 0.00014 0.00002 0.00017 2.06273 R7 2.06203 0.00014 0.00076 -0.00023 0.00052 2.06255 R8 3.44596 -0.00010 -0.00081 -0.00040 -0.00122 3.44475 R9 2.06259 0.00005 0.00015 -0.00006 0.00010 2.06269 R10 2.06254 0.00009 0.00013 0.00010 0.00023 2.06277 R11 2.06175 0.00018 0.00056 0.00010 0.00067 2.06242 R12 3.44584 -0.00021 -0.00077 -0.00063 -0.00141 3.44443 A1 1.90922 0.00003 0.00079 -0.00005 0.00074 1.90996 A2 1.94039 -0.00008 -0.00118 0.00019 -0.00099 1.93940 A3 1.87073 0.00006 0.00059 0.00041 0.00100 1.87174 A4 1.94053 -0.00011 -0.00108 -0.00029 -0.00137 1.93916 A5 1.87091 0.00007 0.00045 0.00061 0.00106 1.87198 A6 1.92944 0.00004 0.00055 -0.00083 -0.00028 1.92916 A7 1.90924 0.00000 0.00081 -0.00033 0.00048 1.90973 A8 1.94056 -0.00018 -0.00106 -0.00083 -0.00189 1.93867 A9 1.87055 0.00014 0.00013 0.00163 0.00176 1.87232 A10 1.94069 -0.00018 -0.00111 -0.00091 -0.00202 1.93867 A11 1.87084 0.00006 0.00051 0.00036 0.00088 1.87172 A12 1.92933 0.00018 0.00081 0.00020 0.00101 1.93034 A13 1.90915 0.00004 0.00067 0.00012 0.00080 1.90994 A14 1.94072 -0.00016 -0.00119 -0.00051 -0.00170 1.93902 A15 1.87113 0.00004 0.00070 0.00005 0.00076 1.87188 A16 1.94064 -0.00016 -0.00119 -0.00053 -0.00172 1.93892 A17 1.87100 0.00002 0.00070 -0.00013 0.00057 1.87157 A18 1.92860 0.00022 0.00044 0.00103 0.00147 1.93007 A19 1.79411 -0.00002 -0.00094 0.00050 -0.00043 1.79369 A20 1.79460 -0.00006 -0.00071 -0.00011 -0.00081 1.79379 A21 1.79400 -0.00005 -0.00096 0.00024 -0.00072 1.79329 D1 1.18772 -0.00001 0.00007 -0.00047 -0.00040 1.18731 D2 3.04699 -0.00009 -0.00145 -0.00010 -0.00154 3.04545 D3 -3.04726 0.00009 0.00152 -0.00001 0.00151 -3.04575 D4 -1.18798 0.00001 0.00001 0.00036 0.00037 -1.18761 D5 -0.92963 0.00003 0.00081 -0.00047 0.00034 -0.92929 D6 0.92964 -0.00005 -0.00070 -0.00010 -0.00080 0.92884 D7 3.04576 -0.00008 -0.00140 0.00014 -0.00126 3.04450 D8 1.18602 0.00001 -0.00008 0.00003 -0.00005 1.18597 D9 -1.18932 0.00002 -0.00012 0.00077 0.00065 -1.18867 D10 -3.04905 0.00011 0.00120 0.00066 0.00186 -3.04719 D11 0.92839 -0.00006 -0.00067 0.00001 -0.00066 0.92772 D12 -0.93135 0.00004 0.00064 -0.00010 0.00055 -0.93080 D13 1.18765 -0.00001 -0.00006 -0.00040 -0.00045 1.18720 D14 3.04701 -0.00007 -0.00155 0.00018 -0.00137 3.04564 D15 -3.04717 0.00007 0.00144 -0.00029 0.00115 -3.04602 D16 -1.18781 0.00001 -0.00005 0.00028 0.00023 -1.18758 D17 -0.92985 0.00002 0.00069 -0.00041 0.00028 -0.92957 D18 0.92951 -0.00004 -0.00080 0.00016 -0.00064 0.92887 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-2.002966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177025 0.838639 1.424481 2 1 0 -0.173246 1.872423 1.434679 3 1 0 -0.169932 0.328726 2.325145 4 1 0 1.264130 0.792618 1.340942 5 6 0 0.174649 0.840120 -1.424024 6 1 0 -0.172644 0.330504 -2.324701 7 1 0 -0.176738 1.873522 -1.433409 8 1 0 1.262176 0.796039 -1.342705 9 6 0 0.179939 -1.627240 -0.001483 10 1 0 -0.166698 -2.153866 0.889550 11 1 0 -0.169059 -2.152411 -0.892505 12 1 0 1.267066 -1.530939 -0.002897 13 16 0 -0.608973 0.015897 0.000578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091560 0.000000 3 H 1.091598 1.782118 0.000000 4 H 1.091281 1.800226 1.800107 0.000000 5 C 2.848507 3.059226 3.799544 2.972249 0.000000 6 H 3.799584 4.063305 4.649848 3.964191 1.091577 7 H 3.060010 2.868090 4.063640 3.307790 1.091549 8 H 2.972656 3.306493 3.965153 2.683650 1.091453 9 C 2.848498 3.799334 3.059642 2.972085 2.848072 10 H 3.059311 4.063030 2.867788 3.306478 3.799092 11 H 3.799286 4.649203 4.063165 3.964279 3.058740 12 H 2.973298 3.965350 3.308035 2.684182 2.972356 13 S 1.822689 2.386041 2.386259 2.430717 1.822882 6 7 8 9 10 6 H 0.000000 7 H 1.781944 0.000000 8 H 1.799930 1.799908 0.000000 9 C 3.058499 3.799074 2.973616 0.000000 10 H 4.062455 4.649311 3.965676 1.091528 0.000000 11 H 2.866368 4.062114 3.308243 1.091569 1.782057 12 H 3.305830 3.965008 2.685133 1.091385 1.800050 13 S 2.386689 2.386192 2.431919 1.822714 2.386159 11 12 13 11 H 0.000000 12 H 1.800023 0.000000 13 S 2.385934 2.431510 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631622 0.206053 0.265501 2 1 0 -2.041106 1.155968 -0.083046 3 1 0 -2.264759 -0.612060 -0.082947 4 1 0 -1.536789 0.193972 1.352587 5 6 0 0.994343 1.309818 0.265150 6 1 0 2.022064 1.189116 -0.082356 7 1 0 0.603063 2.266962 -0.084500 8 1 0 0.936413 1.235724 1.352543 9 6 0 0.637543 -1.515816 0.265300 10 1 0 0.019755 -2.345612 -0.082850 11 1 0 1.662381 -1.654595 -0.083943 12 1 0 0.601570 -1.428449 1.352588 13 16 0 -0.000261 -0.000085 -0.520861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069814 5.9054229 3.6650015 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9253620283 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-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 0.000000 Rot= 0.970712 -0.000024 -0.000088 0.240247 Ang= -27.80 deg. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683257770 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056875 -0.000059858 -0.000073631 2 1 0.000023280 0.000035613 0.000012523 3 1 0.000005271 -0.000018769 -0.000025343 4 1 0.000095812 0.000066578 0.000080091 5 6 0.000064196 0.000045462 0.000034271 6 1 -0.000033418 -0.000049713 0.000045706 7 1 -0.000022774 0.000033444 0.000009209 8 1 -0.000013782 -0.000022246 0.000065408 9 6 0.000002360 0.000027485 -0.000008564 10 1 -0.000020920 -0.000033660 0.000033006 11 1 0.000000774 -0.000018199 -0.000018568 12 1 -0.000049119 0.000057948 -0.000013550 13 16 0.000005196 -0.000064086 -0.000140559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140559 RMS 0.000047770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157706 RMS 0.000050351 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.95D-06 DEPred=-2.00D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-03 DXNew= 1.4270D+00 2.1710D-02 Trust test= 1.47D+00 RLast= 7.24D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04228 0.04736 0.04745 0.04761 0.07611 Eigenvalues --- 0.09729 0.09736 0.09757 0.10061 0.10082 Eigenvalues --- 0.13235 0.15526 0.15556 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16053 0.18028 Eigenvalues --- 0.19517 0.30454 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37311 0.37798 Eigenvalues --- 0.38835 0.87551 0.88457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.65696047D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65716 0.58428 -0.31436 0.07292 Iteration 1 RMS(Cart)= 0.00028028 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00003 0.00004 0.00002 0.00006 2.06281 R2 2.06282 -0.00002 -0.00006 0.00005 -0.00001 2.06281 R3 2.06222 0.00009 0.00016 0.00002 0.00017 2.06239 R4 3.44438 0.00005 0.00014 -0.00022 -0.00007 3.44431 R5 2.06278 0.00000 -0.00002 0.00004 0.00002 2.06280 R6 2.06273 0.00004 0.00001 0.00007 0.00008 2.06281 R7 2.06255 -0.00001 0.00019 -0.00019 -0.00001 2.06254 R8 3.44475 -0.00013 0.00002 -0.00020 -0.00018 3.44457 R9 2.06269 0.00005 0.00004 0.00006 0.00010 2.06279 R10 2.06277 0.00002 -0.00002 0.00007 0.00005 2.06282 R11 2.06242 -0.00004 0.00004 -0.00009 -0.00004 2.06237 R12 3.44443 -0.00006 0.00011 -0.00025 -0.00014 3.44429 A1 1.90996 0.00000 0.00013 -0.00011 0.00002 1.90998 A2 1.93940 -0.00009 -0.00023 -0.00014 -0.00038 1.93903 A3 1.87174 0.00002 -0.00006 0.00019 0.00013 1.87187 A4 1.93916 -0.00005 -0.00005 -0.00019 -0.00024 1.93891 A5 1.87198 -0.00005 -0.00015 -0.00001 -0.00016 1.87182 A6 1.92916 0.00016 0.00036 0.00028 0.00065 1.92981 A7 1.90973 0.00005 0.00022 -0.00003 0.00020 1.90993 A8 1.93867 0.00008 0.00014 0.00004 0.00018 1.93885 A9 1.87232 -0.00011 -0.00054 0.00017 -0.00037 1.87195 A10 1.93867 0.00005 0.00016 -0.00005 0.00010 1.93877 A11 1.87172 0.00001 -0.00006 0.00015 0.00010 1.87181 A12 1.93034 -0.00008 0.00005 -0.00027 -0.00022 1.93011 A13 1.90994 -0.00001 0.00005 -0.00002 0.00003 1.90998 A14 1.93902 0.00003 0.00001 0.00003 0.00004 1.93907 A15 1.87188 0.00003 0.00008 0.00006 0.00014 1.87202 A16 1.93892 0.00002 0.00002 -0.00005 -0.00003 1.93889 A17 1.87157 0.00003 0.00014 -0.00001 0.00013 1.87170 A18 1.93007 -0.00010 -0.00029 -0.00001 -0.00030 1.92977 A19 1.79369 -0.00006 -0.00030 0.00001 -0.00029 1.79340 A20 1.79379 0.00001 -0.00006 0.00002 -0.00004 1.79375 A21 1.79329 0.00002 -0.00022 0.00024 0.00003 1.79332 D1 1.18731 0.00001 0.00017 -0.00007 0.00011 1.18742 D2 3.04545 0.00001 -0.00017 0.00020 0.00003 3.04548 D3 -3.04575 0.00000 0.00022 -0.00010 0.00012 -3.04563 D4 -1.18761 0.00000 -0.00012 0.00017 0.00004 -1.18757 D5 -0.92929 0.00000 0.00028 -0.00018 0.00010 -0.92919 D6 0.92884 0.00001 -0.00006 0.00009 0.00003 0.92887 D7 3.04450 -0.00002 -0.00024 0.00001 -0.00023 3.04427 D8 1.18597 -0.00001 -0.00002 -0.00008 -0.00010 1.18587 D9 -1.18867 -0.00001 -0.00028 0.00015 -0.00013 -1.18880 D10 -3.04719 -0.00001 -0.00006 0.00006 -0.00001 -3.04720 D11 0.92772 0.00000 -0.00010 0.00002 -0.00008 0.92764 D12 -0.93080 0.00001 0.00012 -0.00008 0.00005 -0.93075 D13 1.18720 0.00002 0.00013 -0.00011 0.00002 1.18722 D14 3.04564 -0.00004 -0.00028 -0.00002 -0.00030 3.04534 D15 -3.04602 0.00004 0.00030 -0.00011 0.00020 -3.04582 D16 -1.18758 -0.00002 -0.00010 -0.00002 -0.00012 -1.18770 D17 -0.92957 0.00002 0.00024 -0.00018 0.00006 -0.92951 D18 0.92887 -0.00004 -0.00017 -0.00009 -0.00026 0.92861 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.620616D-07 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) 1.0913 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8229 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0915 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4328 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1197 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 107.2426 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1056 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2564 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 110.5327 -DE/DX = 0.0002 ! ! A7 A(6,5,7) 109.4193 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0776 -DE/DX = 0.0001 ! ! A9 A(6,5,13) 107.2759 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 111.0777 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2416 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.6003 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 109.4318 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0977 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.251 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0921 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2329 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5847 -DE/DX = -0.0001 ! ! A19 A(1,13,5) 102.7707 -DE/DX = -0.0001 ! ! A20 A(1,13,9) 102.7769 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7479 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.028 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4913 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5084 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0451 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2445 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.2189 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4368 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 67.9512 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.1058 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.5914 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1547 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.3308 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0213 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5021 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.5239 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0431 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2605 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177025 0.838639 1.424481 2 1 0 -0.173246 1.872423 1.434679 3 1 0 -0.169932 0.328726 2.325145 4 1 0 1.264130 0.792618 1.340942 5 6 0 0.174649 0.840120 -1.424024 6 1 0 -0.172644 0.330504 -2.324701 7 1 0 -0.176738 1.873522 -1.433409 8 1 0 1.262176 0.796039 -1.342705 9 6 0 0.179939 -1.627240 -0.001483 10 1 0 -0.166698 -2.153866 0.889550 11 1 0 -0.169059 -2.152411 -0.892505 12 1 0 1.267066 -1.530939 -0.002897 13 16 0 -0.608973 0.015897 0.000578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091560 0.000000 3 H 1.091598 1.782118 0.000000 4 H 1.091281 1.800226 1.800107 0.000000 5 C 2.848507 3.059226 3.799544 2.972249 0.000000 6 H 3.799584 4.063305 4.649848 3.964191 1.091577 7 H 3.060010 2.868090 4.063640 3.307790 1.091549 8 H 2.972656 3.306493 3.965153 2.683650 1.091453 9 C 2.848498 3.799334 3.059642 2.972085 2.848072 10 H 3.059311 4.063030 2.867788 3.306478 3.799092 11 H 3.799286 4.649203 4.063165 3.964279 3.058740 12 H 2.973298 3.965350 3.308035 2.684182 2.972356 13 S 1.822689 2.386041 2.386259 2.430717 1.822882 6 7 8 9 10 6 H 0.000000 7 H 1.781944 0.000000 8 H 1.799930 1.799908 0.000000 9 C 3.058499 3.799074 2.973616 0.000000 10 H 4.062455 4.649311 3.965676 1.091528 0.000000 11 H 2.866368 4.062114 3.308243 1.091569 1.782057 12 H 3.305830 3.965008 2.685133 1.091385 1.800050 13 S 2.386689 2.386192 2.431919 1.822714 2.386159 11 12 13 11 H 0.000000 12 H 1.800023 0.000000 13 S 2.385934 2.431510 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631622 0.206053 0.265501 2 1 0 -2.041106 1.155968 -0.083046 3 1 0 -2.264759 -0.612060 -0.082947 4 1 0 -1.536789 0.193972 1.352587 5 6 0 0.994343 1.309818 0.265150 6 1 0 2.022064 1.189116 -0.082356 7 1 0 0.603063 2.266962 -0.084500 8 1 0 0.936413 1.235724 1.352543 9 6 0 0.637543 -1.515816 0.265300 10 1 0 0.019755 -2.345612 -0.082850 11 1 0 1.662381 -1.654595 -0.083943 12 1 0 0.601570 -1.428449 1.352588 13 16 0 -0.000261 -0.000085 -0.520861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069814 5.9054229 3.6650015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16706 -10.41827 -10.41826 -10.41825 -8.22559 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18208 -1.06900 -0.92094 Alpha occ. eigenvalues -- -0.92089 -0.81207 -0.66848 -0.66214 -0.66211 Alpha occ. eigenvalues -- -0.62223 -0.62218 -0.60269 -0.58065 -0.58058 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17628 -0.17618 -0.13434 -0.09935 -0.05807 Alpha virt. eigenvalues -- -0.05806 -0.05746 -0.02779 -0.02773 -0.00501 Alpha virt. eigenvalues -- -0.00489 0.01357 0.16091 0.17616 0.17621 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25260 0.37265 0.39644 Alpha virt. eigenvalues -- 0.39653 0.45544 0.48789 0.48798 0.56397 Alpha virt. eigenvalues -- 0.58576 0.59308 0.59324 0.65038 0.65043 Alpha virt. eigenvalues -- 0.65523 0.66943 0.71062 0.71066 0.71726 Alpha virt. eigenvalues -- 0.71728 0.71846 0.80381 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10777 1.10788 1.21617 1.24083 1.24088 Alpha virt. eigenvalues -- 1.31730 1.31739 1.39910 1.74932 1.81885 Alpha virt. eigenvalues -- 1.81898 1.82553 1.82577 1.84389 1.84403 Alpha virt. eigenvalues -- 1.87309 1.87312 1.89742 1.91302 1.91314 Alpha virt. eigenvalues -- 2.14990 2.14995 2.15216 2.15336 2.16385 Alpha virt. eigenvalues -- 2.16387 2.38463 2.42218 2.42253 2.59528 Alpha virt. eigenvalues -- 2.59532 2.62138 2.63302 2.63886 2.63889 Alpha virt. eigenvalues -- 2.93735 2.99006 2.99022 3.18698 3.20251 Alpha virt. eigenvalues -- 3.20253 3.21853 3.22610 3.22618 3.70233 Alpha virt. eigenvalues -- 4.20632 4.23986 4.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162763 0.381899 0.381892 0.376180 -0.030070 0.002094 2 H 0.381899 0.462054 -0.014802 -0.018431 -0.000570 0.000001 3 H 0.381892 -0.014802 0.462049 -0.018446 0.002096 -0.000052 4 H 0.376180 -0.018431 -0.018446 0.492211 -0.004098 0.000005 5 C -0.030070 -0.000570 0.002096 -0.004098 5.162917 0.381878 6 H 0.002094 0.000001 -0.000052 0.000005 0.381878 0.462077 7 H -0.000566 0.001490 0.000000 -0.000282 0.381881 -0.014806 8 H -0.004094 -0.000282 0.000005 0.004018 0.376151 -0.018461 9 C -0.030089 0.002097 -0.000572 -0.004095 -0.030093 -0.000576 10 H -0.000570 0.000001 0.001492 -0.000283 0.002098 0.000001 11 H 0.002097 -0.000052 0.000001 0.000005 -0.000574 0.001495 12 H -0.004089 0.000005 -0.000282 0.004015 -0.004093 -0.000283 13 S 0.250562 -0.030592 -0.030572 -0.032229 0.250626 -0.030542 7 8 9 10 11 12 1 C -0.000566 -0.004094 -0.030089 -0.000570 0.002097 -0.004089 2 H 0.001490 -0.000282 0.002097 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000572 0.001492 0.000001 -0.000282 4 H -0.000282 0.004018 -0.004095 -0.000283 0.000005 0.004015 5 C 0.381881 0.376151 -0.030093 0.002098 -0.000574 -0.004093 6 H -0.014806 -0.018461 -0.000576 0.000001 0.001495 -0.000283 7 H 0.462137 -0.018467 0.002098 -0.000052 0.000001 0.000005 8 H -0.018467 0.492201 -0.004085 0.000005 -0.000282 0.004005 9 C 0.002098 -0.004085 5.162862 0.381893 0.381895 0.376176 10 H -0.000052 0.000005 0.381893 0.462092 -0.014794 -0.018451 11 H 0.000001 -0.000282 0.381895 -0.014794 0.462099 -0.018456 12 H 0.000005 0.004005 0.376176 -0.018451 -0.018456 0.492187 13 S -0.030594 -0.032164 0.250596 -0.030587 -0.030601 -0.032191 13 1 C 0.250562 2 H -0.030592 3 H -0.030572 4 H -0.032229 5 C 0.250626 6 H -0.030542 7 H -0.030594 8 H -0.032164 9 C 0.250596 10 H -0.030587 11 H -0.030601 12 H -0.032191 13 S 14.971373 Mulliken charges: 1 1 C -0.488011 2 H 0.217183 3 H 0.217190 4 H 0.201430 5 C -0.488149 6 H 0.217169 7 H 0.217157 8 H 0.201450 9 C -0.488107 10 H 0.217157 11 H 0.217166 12 H 0.201453 13 S 0.556914 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147791 5 C 0.147626 9 C 0.147669 13 S 0.556914 Electronic spatial extent (au): = 414.0490 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8842 YY= -22.8882 ZZ= -30.6374 XY= 0.0015 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5857 YY= 2.5817 ZZ= -5.1674 XY= 0.0015 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8021 YYY= -1.1082 ZZZ= 5.4667 XYY= 2.8028 XXY= 1.1092 XXZ= -0.7845 XZZ= 0.0020 YZZ= 0.0021 YYZ= -0.7836 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2751 YYYY= -194.2572 ZZZZ= -76.3538 XXXY= 0.0100 XXXZ= -2.3912 YYYX= 0.0104 YYYZ= -0.9581 ZZZX= 0.0057 ZZZY= 0.0032 XXYY= -64.7543 XXZZ= -50.5293 YYZZ= -50.5067 XXYZ= 0.9550 YYXZ= 2.4054 ZZXY= -0.0011 N-N= 1.859253620283D+02 E-N=-1.583475295871D+03 KE= 5.151291733339D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity\\[S(CH3)3]+ optmisation and frequency\\1,1\C,0.1770246189,0.838639212,1.4244809941 \H,-0.1732461836,1.8724228891,1.4346785978\H,-0.169931674,0.3287255713 ,2.3251452238\H,1.2641300015,0.792618045,1.3409421512\C,0.1746487671,0 .8401202162,-1.4240242394\H,-0.1726441687,0.3305041149,-2.3247011477\H ,-0.1767376039,1.8735219356,-1.4334086153\H,1.2621756316,0.7960389001, -1.3427051037\C,0.1799386339,-1.6272398486,-0.0014833854\H,-0.16669814 23,-2.153866384,0.8895501901\H,-0.1690590675,-2.1524108527,-0.89250485 2\H,1.2670660618,-1.5309393553,-0.0028971495\S,-0.6089730448,0.0158973 666,0.0005780361\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6832578\R MSD=5.317e-09\RMSF=4.777e-05\Dipole=0.3797873,0.0007175,-0.0002113\Qua drupole=-3.8418526,1.9190951,1.9227575,-0.0101249,0.0028006,0.0003118\ PG=C01 [X(C3H9S1)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 12.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:33:44 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------------------------ [S(CH3)3]+ optmisation and frequency ------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1770246189,0.838639212,1.4244809941 H,0,-0.1732461836,1.8724228891,1.4346785978 H,0,-0.169931674,0.3287255713,2.3251452238 H,0,1.2641300015,0.792618045,1.3409421512 C,0,0.1746487671,0.8401202162,-1.4240242394 H,0,-0.1726441687,0.3305041149,-2.3247011477 H,0,-0.1767376039,1.8735219356,-1.4334086153 H,0,1.2621756316,0.7960389001,-1.3427051037 C,0,0.1799386339,-1.6272398486,-0.0014833854 H,0,-0.1666981423,-2.153866384,0.8895501901 H,0,-0.1690590675,-2.1524108527,-0.892504852 H,0,1.2670660618,-1.5309393553,-0.0028971495 S,0,-0.6089730448,0.0158973666,0.0005780361 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.8229 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.8227 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4328 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.1197 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.2426 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.1056 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.2564 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 110.5327 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.4193 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.0776 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 107.2759 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.0777 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 107.2416 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 110.6003 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.4318 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 111.0977 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 107.251 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 111.0921 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 107.2329 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 110.5847 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 102.7707 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 102.7769 calculate D2E/DX2 analytically ! ! A21 A(5,13,9) 102.7479 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 68.028 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) 174.4913 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,5) -174.5084 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,9) -68.0451 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,5) -53.2445 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,9) 53.2189 calculate D2E/DX2 analytically ! ! D7 D(6,5,13,1) 174.4368 calculate D2E/DX2 analytically ! ! D8 D(6,5,13,9) 67.9512 calculate D2E/DX2 analytically ! ! D9 D(7,5,13,1) -68.1058 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,9) -174.5914 calculate D2E/DX2 analytically ! ! D11 D(8,5,13,1) 53.1547 calculate D2E/DX2 analytically ! ! D12 D(8,5,13,9) -53.3308 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,1) 68.0213 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,5) 174.5021 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,1) -174.5239 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,5) -68.0431 calculate D2E/DX2 analytically ! ! D17 D(12,9,13,1) -53.2605 calculate D2E/DX2 analytically ! ! D18 D(12,9,13,5) 53.2204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177025 0.838639 1.424481 2 1 0 -0.173246 1.872423 1.434679 3 1 0 -0.169932 0.328726 2.325145 4 1 0 1.264130 0.792618 1.340942 5 6 0 0.174649 0.840120 -1.424024 6 1 0 -0.172644 0.330504 -2.324701 7 1 0 -0.176738 1.873522 -1.433409 8 1 0 1.262176 0.796039 -1.342705 9 6 0 0.179939 -1.627240 -0.001483 10 1 0 -0.166698 -2.153866 0.889550 11 1 0 -0.169059 -2.152411 -0.892505 12 1 0 1.267066 -1.530939 -0.002897 13 16 0 -0.608973 0.015897 0.000578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091560 0.000000 3 H 1.091598 1.782118 0.000000 4 H 1.091281 1.800226 1.800107 0.000000 5 C 2.848507 3.059226 3.799544 2.972249 0.000000 6 H 3.799584 4.063305 4.649848 3.964191 1.091577 7 H 3.060010 2.868090 4.063640 3.307790 1.091549 8 H 2.972656 3.306493 3.965153 2.683650 1.091453 9 C 2.848498 3.799334 3.059642 2.972085 2.848072 10 H 3.059311 4.063030 2.867788 3.306478 3.799092 11 H 3.799286 4.649203 4.063165 3.964279 3.058740 12 H 2.973298 3.965350 3.308035 2.684182 2.972356 13 S 1.822689 2.386041 2.386259 2.430717 1.822882 6 7 8 9 10 6 H 0.000000 7 H 1.781944 0.000000 8 H 1.799930 1.799908 0.000000 9 C 3.058499 3.799074 2.973616 0.000000 10 H 4.062455 4.649311 3.965676 1.091528 0.000000 11 H 2.866368 4.062114 3.308243 1.091569 1.782057 12 H 3.305830 3.965008 2.685133 1.091385 1.800050 13 S 2.386689 2.386192 2.431919 1.822714 2.386159 11 12 13 11 H 0.000000 12 H 1.800023 0.000000 13 S 2.385934 2.431510 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631622 0.206053 0.265501 2 1 0 -2.041106 1.155968 -0.083046 3 1 0 -2.264759 -0.612060 -0.082947 4 1 0 -1.536789 0.193972 1.352587 5 6 0 0.994343 1.309818 0.265150 6 1 0 2.022064 1.189116 -0.082356 7 1 0 0.603063 2.266962 -0.084500 8 1 0 0.936413 1.235724 1.352543 9 6 0 0.637543 -1.515816 0.265300 10 1 0 0.019755 -2.345612 -0.082850 11 1 0 1.662381 -1.654595 -0.083943 12 1 0 0.601570 -1.428449 1.352588 13 16 0 -0.000261 -0.000085 -0.520861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069814 5.9054229 3.6650015 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9253620283 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-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 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683257770 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18907100. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.69D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.24D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.44D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.91D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.79D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 206 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16706 -10.41827 -10.41826 -10.41825 -8.22559 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18208 -1.06900 -0.92094 Alpha occ. eigenvalues -- -0.92089 -0.81207 -0.66848 -0.66214 -0.66211 Alpha occ. eigenvalues -- -0.62223 -0.62218 -0.60269 -0.58065 -0.58058 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17628 -0.17618 -0.13434 -0.09935 -0.05807 Alpha virt. eigenvalues -- -0.05806 -0.05746 -0.02779 -0.02773 -0.00501 Alpha virt. eigenvalues -- -0.00489 0.01357 0.16091 0.17616 0.17621 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25260 0.37265 0.39644 Alpha virt. eigenvalues -- 0.39653 0.45544 0.48789 0.48798 0.56397 Alpha virt. eigenvalues -- 0.58576 0.59308 0.59324 0.65038 0.65043 Alpha virt. eigenvalues -- 0.65523 0.66943 0.71062 0.71066 0.71726 Alpha virt. eigenvalues -- 0.71728 0.71846 0.80381 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10777 1.10788 1.21617 1.24083 1.24088 Alpha virt. eigenvalues -- 1.31730 1.31739 1.39910 1.74932 1.81885 Alpha virt. eigenvalues -- 1.81898 1.82553 1.82577 1.84389 1.84403 Alpha virt. eigenvalues -- 1.87309 1.87312 1.89742 1.91302 1.91314 Alpha virt. eigenvalues -- 2.14990 2.14995 2.15216 2.15336 2.16385 Alpha virt. eigenvalues -- 2.16387 2.38463 2.42218 2.42253 2.59528 Alpha virt. eigenvalues -- 2.59532 2.62138 2.63302 2.63886 2.63889 Alpha virt. eigenvalues -- 2.93735 2.99006 2.99022 3.18698 3.20251 Alpha virt. eigenvalues -- 3.20253 3.21853 3.22610 3.22618 3.70233 Alpha virt. eigenvalues -- 4.20632 4.23986 4.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162763 0.381899 0.381892 0.376180 -0.030070 0.002094 2 H 0.381899 0.462054 -0.014802 -0.018431 -0.000570 0.000001 3 H 0.381892 -0.014802 0.462049 -0.018446 0.002096 -0.000052 4 H 0.376180 -0.018431 -0.018446 0.492211 -0.004098 0.000005 5 C -0.030070 -0.000570 0.002096 -0.004098 5.162917 0.381878 6 H 0.002094 0.000001 -0.000052 0.000005 0.381878 0.462077 7 H -0.000566 0.001490 0.000000 -0.000282 0.381881 -0.014806 8 H -0.004094 -0.000282 0.000005 0.004018 0.376151 -0.018461 9 C -0.030089 0.002097 -0.000572 -0.004095 -0.030093 -0.000576 10 H -0.000570 0.000001 0.001492 -0.000283 0.002098 0.000001 11 H 0.002097 -0.000052 0.000001 0.000005 -0.000574 0.001495 12 H -0.004089 0.000005 -0.000282 0.004015 -0.004093 -0.000283 13 S 0.250562 -0.030592 -0.030572 -0.032229 0.250626 -0.030542 7 8 9 10 11 12 1 C -0.000566 -0.004094 -0.030089 -0.000570 0.002097 -0.004089 2 H 0.001490 -0.000282 0.002097 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000572 0.001492 0.000001 -0.000282 4 H -0.000282 0.004018 -0.004095 -0.000283 0.000005 0.004015 5 C 0.381881 0.376151 -0.030093 0.002098 -0.000574 -0.004093 6 H -0.014806 -0.018461 -0.000576 0.000001 0.001495 -0.000283 7 H 0.462137 -0.018467 0.002098 -0.000052 0.000001 0.000005 8 H -0.018467 0.492201 -0.004085 0.000005 -0.000282 0.004005 9 C 0.002098 -0.004085 5.162862 0.381893 0.381895 0.376176 10 H -0.000052 0.000005 0.381893 0.462092 -0.014794 -0.018451 11 H 0.000001 -0.000282 0.381895 -0.014794 0.462099 -0.018456 12 H 0.000005 0.004005 0.376176 -0.018451 -0.018456 0.492187 13 S -0.030594 -0.032164 0.250596 -0.030587 -0.030601 -0.032191 13 1 C 0.250562 2 H -0.030592 3 H -0.030572 4 H -0.032229 5 C 0.250626 6 H -0.030542 7 H -0.030594 8 H -0.032164 9 C 0.250596 10 H -0.030587 11 H -0.030601 12 H -0.032191 13 S 14.971373 Mulliken charges: 1 1 C -0.488011 2 H 0.217183 3 H 0.217190 4 H 0.201430 5 C -0.488149 6 H 0.217169 7 H 0.217157 8 H 0.201450 9 C -0.488107 10 H 0.217157 11 H 0.217166 12 H 0.201453 13 S 0.556914 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147791 5 C 0.147626 9 C 0.147668 13 S 0.556914 APT charges: 1 1 C -0.005522 2 H 0.082610 3 H 0.082630 4 H 0.044488 5 C -0.005576 6 H 0.082566 7 H 0.082488 8 H 0.044502 9 C -0.005554 10 H 0.082546 11 H 0.082536 12 H 0.044519 13 S 0.387767 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204206 5 C 0.203980 9 C 0.204047 13 S 0.387767 Electronic spatial extent (au): = 414.0490 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8842 YY= -22.8882 ZZ= -30.6374 XY= 0.0015 XZ= 0.0019 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5857 YY= 2.5817 ZZ= -5.1674 XY= 0.0015 XZ= 0.0019 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8021 YYY= -1.1082 ZZZ= 5.4667 XYY= 2.8028 XXY= 1.1092 XXZ= -0.7845 XZZ= 0.0020 YZZ= 0.0021 YYZ= -0.7836 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2751 YYYY= -194.2572 ZZZZ= -76.3538 XXXY= 0.0100 XXXZ= -2.3912 YYYX= 0.0104 YYYZ= -0.9581 ZZZX= 0.0057 ZZZY= 0.0032 XXYY= -64.7543 XXZZ= -50.5293 YYZZ= -50.5067 XXYZ= 0.9550 YYXZ= 2.4054 ZZXY= -0.0011 N-N= 1.859253620283D+02 E-N=-1.583475296842D+03 KE= 5.151291737189D+02 Exact polarizability: 52.255 0.001 52.246 0.005 -0.001 39.243 Approx polarizability: 72.322 0.003 72.305 0.010 -0.001 57.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.1030 -19.8918 -0.0034 -0.0031 -0.0024 11.1429 Low frequencies --- 159.6295 192.4985 205.8541 Diagonal vibrational polarizability: 0.9128247 0.9129443 0.9923075 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 159.4816 192.4821 205.8387 Red. masses -- 1.0183 1.0396 1.0397 Frc consts -- 0.0153 0.0227 0.0260 IR Inten -- 0.0009 0.0594 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.03 2 1 -0.13 -0.13 -0.26 -0.18 -0.19 -0.26 -0.12 -0.14 -0.24 3 1 0.09 -0.16 0.24 0.12 -0.23 0.35 0.09 -0.16 0.16 4 1 0.03 0.33 0.00 0.09 0.38 0.02 0.01 0.24 -0.03 5 6 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.04 6 1 -0.06 0.22 -0.30 0.08 -0.25 0.34 -0.03 0.10 -0.05 7 1 -0.23 0.00 0.30 0.27 -0.01 -0.28 -0.10 0.01 0.16 8 1 0.32 -0.23 0.00 -0.32 0.21 0.02 0.08 -0.11 0.03 9 6 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 10 1 0.15 -0.04 -0.23 0.06 -0.01 -0.13 -0.33 0.08 0.37 11 1 0.08 0.14 0.23 0.03 0.06 0.03 -0.18 -0.29 -0.38 12 1 -0.28 -0.12 0.00 -0.08 -0.07 -0.03 0.42 0.18 0.00 13 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 4 5 6 A A A Frequencies -- 254.1892 257.1687 286.4172 Red. masses -- 2.5369 2.5361 2.7947 Frc consts -- 0.0966 0.0988 0.1351 IR Inten -- 0.0739 0.0926 0.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.17 0.05 -0.07 0.17 -0.04 0.12 -0.04 0.10 2 1 0.28 0.23 0.03 0.10 0.20 -0.16 0.02 -0.02 0.27 3 1 -0.08 0.28 0.16 -0.19 0.23 0.01 0.05 -0.03 0.20 4 1 0.21 0.23 0.04 -0.12 0.27 -0.04 0.38 -0.11 0.07 5 6 -0.21 0.09 0.03 -0.01 -0.15 0.06 -0.05 -0.11 0.10 6 1 -0.14 0.35 0.15 -0.02 -0.19 0.06 -0.01 -0.04 0.19 7 1 -0.42 -0.01 -0.03 0.07 -0.08 0.16 -0.01 -0.03 0.28 8 1 -0.33 0.11 0.03 -0.02 -0.25 0.05 -0.18 -0.35 0.07 9 6 0.00 -0.12 -0.05 0.22 0.07 -0.01 -0.06 0.13 0.11 10 1 -0.04 -0.07 -0.10 0.38 -0.10 0.11 -0.01 0.04 0.24 11 1 0.00 -0.15 -0.06 0.21 0.31 -0.14 -0.01 0.06 0.28 12 1 0.00 -0.18 -0.04 0.36 0.12 -0.01 -0.18 0.38 0.09 13 16 0.05 -0.08 -0.02 -0.08 -0.05 0.00 0.00 0.01 -0.17 7 8 9 A A A Frequencies -- 623.4767 702.7263 704.0660 Red. masses -- 4.9177 6.1272 6.1219 Frc consts -- 1.1263 1.7827 1.7880 IR Inten -- 2.3483 1.1518 1.1347 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.04 -0.11 -0.32 0.02 0.15 0.22 -0.06 -0.10 2 1 0.28 -0.06 -0.16 -0.13 0.08 0.08 0.34 -0.03 -0.16 3 1 0.28 -0.01 -0.16 -0.37 0.04 0.17 0.03 0.06 -0.03 4 1 0.09 -0.01 -0.09 -0.20 0.06 0.14 0.15 0.03 -0.10 5 6 -0.18 -0.23 -0.11 0.05 0.01 0.02 0.24 0.32 0.18 6 1 -0.19 -0.21 -0.16 0.10 0.20 0.09 0.21 0.20 0.15 7 1 -0.15 -0.24 -0.16 -0.14 -0.10 -0.06 0.16 0.28 0.16 8 1 -0.06 -0.07 -0.09 -0.03 0.05 0.01 0.16 0.20 0.17 9 6 -0.11 0.27 -0.11 -0.13 0.34 -0.16 -0.09 0.14 -0.07 10 1 -0.09 0.27 -0.16 -0.13 0.34 -0.18 0.08 -0.02 0.01 11 1 -0.13 0.25 -0.16 -0.13 0.16 -0.11 -0.10 0.30 -0.14 12 1 -0.04 0.09 -0.09 -0.11 0.20 -0.15 0.01 0.12 -0.07 13 16 0.00 0.00 0.16 0.19 -0.17 0.00 -0.17 -0.19 0.00 10 11 12 A A A Frequencies -- 917.7619 957.3118 958.3497 Red. masses -- 1.1572 1.1707 1.1711 Frc consts -- 0.5743 0.6321 0.6337 IR Inten -- 0.0001 1.0967 1.1304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.03 -0.01 -0.08 -0.01 0.03 -0.03 2 1 0.36 0.05 -0.12 -0.08 0.08 0.23 -0.23 0.01 0.17 3 1 -0.34 0.14 0.12 -0.23 -0.01 0.29 0.08 -0.07 0.05 4 1 0.02 0.17 0.00 0.52 -0.03 -0.13 0.22 -0.12 -0.06 5 6 -0.05 0.04 0.00 -0.03 -0.01 0.07 -0.01 0.03 -0.05 6 1 -0.14 -0.34 -0.12 -0.16 -0.18 -0.27 0.03 -0.07 0.11 7 1 0.29 0.22 0.12 0.03 -0.07 -0.19 0.15 0.20 0.22 8 1 0.14 -0.10 0.00 0.32 0.33 0.11 -0.14 -0.32 -0.08 9 6 0.06 0.03 0.00 -0.03 -0.01 0.01 -0.01 0.03 0.08 10 1 -0.22 0.29 -0.12 0.11 -0.12 0.03 -0.03 0.20 -0.29 11 1 0.05 -0.36 0.12 -0.04 0.19 -0.10 -0.12 0.12 -0.27 12 1 -0.16 -0.07 0.00 0.11 -0.02 0.02 0.21 -0.53 0.14 13 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 1070.8197 1071.3013 1076.2482 Red. masses -- 1.3312 1.3285 1.3682 Frc consts -- 0.8994 0.8984 0.9337 IR Inten -- 11.2904 11.2656 11.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.04 0.00 0.07 -0.04 0.03 -0.01 0.07 2 1 -0.32 -0.07 0.02 -0.35 0.00 0.17 0.15 -0.07 -0.21 3 1 0.41 -0.12 -0.20 0.21 -0.11 0.00 0.09 0.05 -0.19 4 1 -0.21 -0.17 0.06 0.18 -0.17 -0.06 -0.39 0.07 0.11 5 6 -0.09 0.06 0.03 0.03 -0.03 0.04 -0.01 -0.03 0.08 6 1 -0.22 -0.42 -0.19 0.02 0.13 -0.03 -0.10 -0.01 -0.19 7 1 0.32 0.24 0.06 -0.16 -0.18 -0.14 -0.08 -0.17 -0.23 8 1 0.26 -0.03 0.04 0.05 0.22 0.06 0.23 0.35 0.12 9 6 -0.01 -0.01 -0.04 0.11 0.04 -0.01 -0.01 0.03 0.09 10 1 0.04 -0.11 0.09 -0.28 0.37 -0.12 -0.01 0.17 -0.23 11 1 0.03 0.02 0.06 0.09 -0.48 0.16 -0.10 0.08 -0.22 12 1 -0.04 0.18 -0.06 -0.24 -0.05 -0.01 0.16 -0.42 0.13 13 16 0.02 -0.04 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1370.5840 1371.1144 1407.8514 Red. masses -- 1.1456 1.1458 1.1498 Frc consts -- 1.2680 1.2691 1.3428 IR Inten -- 0.5004 0.5026 1.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 -0.06 0.00 0.03 -0.06 0.01 0.03 2 1 -0.28 -0.07 0.18 0.29 0.08 -0.17 0.28 0.07 -0.17 3 1 -0.25 0.14 0.16 0.26 -0.14 -0.19 0.25 -0.14 -0.17 4 1 -0.31 0.06 0.02 0.32 -0.02 -0.02 0.31 -0.04 -0.01 5 6 -0.01 -0.02 -0.01 -0.05 -0.06 -0.03 0.04 0.05 0.03 6 1 0.03 0.12 0.06 0.10 0.38 0.24 -0.08 -0.29 -0.18 7 1 0.10 0.06 0.08 0.34 0.20 0.23 -0.25 -0.15 -0.16 8 1 0.06 0.11 0.01 0.27 0.34 0.02 -0.20 -0.24 -0.01 9 6 0.03 -0.07 0.03 0.00 -0.02 0.01 0.02 -0.06 0.03 10 1 -0.28 0.28 -0.23 -0.07 0.07 -0.07 -0.21 0.21 -0.17 11 1 0.00 0.40 -0.23 0.00 0.10 -0.05 0.00 0.30 -0.17 12 1 -0.17 0.40 -0.02 -0.02 0.11 -0.01 -0.12 0.29 -0.01 13 16 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.5842 1464.1938 1464.5064 Red. masses -- 1.0515 1.0478 1.0480 Frc consts -- 1.3055 1.3235 1.3243 IR Inten -- 0.0056 9.2031 10.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.03 2 1 -0.05 0.05 0.27 0.26 0.21 0.23 0.18 0.18 0.24 3 1 0.07 0.03 -0.27 0.18 -0.27 0.29 0.16 -0.21 0.17 4 1 0.06 0.42 0.00 -0.25 -0.02 0.00 -0.19 0.08 0.00 5 6 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 0.00 -0.02 6 1 0.07 0.02 0.27 -0.08 0.37 -0.32 0.02 -0.17 0.09 7 1 -0.02 -0.08 -0.27 0.38 0.04 -0.29 -0.16 0.00 0.17 8 1 0.34 -0.26 0.00 -0.20 -0.22 0.00 0.03 0.14 0.00 9 6 0.03 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.05 10 1 -0.01 -0.07 0.26 -0.05 0.00 0.10 0.38 -0.13 -0.32 11 1 -0.06 0.04 -0.27 0.01 0.06 -0.02 -0.17 -0.36 -0.32 12 1 -0.39 -0.16 0.00 -0.07 -0.07 0.00 -0.12 0.28 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.0767 1473.2080 1485.0927 Red. masses -- 1.0449 1.0451 1.0432 Frc consts -- 1.3341 1.3364 1.3556 IR Inten -- 24.9275 25.8119 42.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.03 0.01 0.01 0.00 0.03 2 1 0.10 -0.02 -0.25 0.04 -0.07 -0.28 -0.22 -0.19 -0.24 3 1 -0.07 -0.07 0.34 -0.08 0.00 0.20 -0.17 0.23 -0.20 4 1 -0.09 -0.45 0.00 -0.01 -0.36 0.00 0.22 -0.05 0.00 5 6 -0.03 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.03 6 1 0.11 0.02 0.38 -0.02 -0.06 -0.08 -0.05 0.28 -0.20 7 1 -0.05 -0.11 -0.32 -0.04 0.05 0.19 0.28 0.02 -0.24 8 1 0.44 -0.31 0.00 -0.13 0.17 0.00 -0.11 -0.20 0.00 9 6 -0.01 0.00 0.01 0.04 0.02 0.00 0.00 0.01 0.03 10 1 0.02 0.03 -0.10 0.00 -0.12 0.36 0.29 -0.10 -0.24 11 1 0.00 -0.02 0.03 -0.10 0.07 -0.39 -0.13 -0.28 -0.24 12 1 0.08 0.07 0.00 -0.54 -0.21 0.00 -0.10 0.23 0.00 13 16 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 3074.3025 3075.4623 3075.7444 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7279 5.7319 5.7326 IR Inten -- 0.5182 3.0763 2.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.02 2 1 -0.08 0.19 -0.07 0.06 -0.14 0.05 -0.18 0.43 -0.16 3 1 -0.12 -0.17 -0.07 0.09 0.12 0.05 -0.28 -0.37 -0.16 4 1 0.02 0.00 0.24 -0.02 0.00 -0.17 0.06 -0.01 0.52 5 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 6 1 0.32 -0.04 -0.11 0.41 -0.05 -0.14 -0.01 0.00 0.00 7 1 -0.13 0.30 -0.11 -0.16 0.38 -0.14 0.01 -0.02 0.01 8 1 -0.02 -0.03 0.38 -0.03 -0.04 0.47 0.00 0.00 -0.02 9 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.22 -0.28 -0.12 0.18 0.23 0.10 0.16 0.21 0.09 11 1 0.35 -0.04 -0.12 -0.30 0.04 0.10 -0.25 0.03 0.09 12 1 -0.02 0.04 0.41 0.01 -0.03 -0.34 0.01 -0.03 -0.29 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3184.1487 3185.0740 3185.3679 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6082 6.6242 6.6255 IR Inten -- 0.2244 8.4715 8.1198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 2 1 0.18 -0.40 0.15 -0.18 0.42 -0.16 -0.07 0.18 -0.07 3 1 -0.28 -0.35 -0.16 0.27 0.36 0.16 0.12 0.16 0.07 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.04 -0.04 0.00 0.05 -0.04 0.00 -0.02 0.02 0.00 6 1 -0.38 0.04 0.13 -0.46 0.05 0.16 0.21 -0.02 -0.08 7 1 -0.15 0.38 -0.14 -0.19 0.47 -0.18 0.09 -0.20 0.08 8 1 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.01 0.00 0.02 9 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 10 1 0.17 0.23 0.10 0.02 0.02 0.01 0.35 0.47 0.20 11 1 0.30 -0.04 -0.10 0.03 0.00 -0.01 0.61 -0.08 -0.21 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3187.1271 3188.0801 3188.8863 Red. masses -- 1.1105 1.1104 1.1105 Frc consts -- 6.6459 6.6493 6.6532 IR Inten -- 2.8910 2.0059 1.9038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.04 0.01 -0.08 2 1 0.04 -0.09 0.03 -0.03 0.08 -0.03 0.15 -0.36 0.12 3 1 0.06 0.09 0.03 -0.06 -0.07 -0.03 0.23 0.31 0.12 4 1 0.02 0.00 0.19 -0.02 0.00 -0.17 0.07 -0.01 0.74 5 6 0.02 0.02 -0.07 0.02 0.02 -0.05 0.00 0.00 0.01 6 1 -0.37 0.05 0.12 -0.26 0.04 0.08 0.03 0.00 -0.01 7 1 0.12 -0.27 0.09 0.09 -0.21 0.07 -0.01 0.02 -0.01 8 1 -0.04 -0.05 0.62 -0.03 -0.04 0.46 0.00 0.00 -0.05 9 6 0.01 -0.02 -0.05 -0.01 0.03 0.07 0.00 0.01 0.03 10 1 0.15 0.19 0.08 -0.21 -0.27 -0.11 -0.08 -0.11 -0.04 11 1 -0.21 0.02 0.07 0.29 -0.03 -0.09 0.12 -0.01 -0.04 12 1 -0.02 0.04 0.42 0.02 -0.06 -0.61 0.01 -0.02 -0.25 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.52681 305.60745 492.42577 X 0.99875 0.05008 0.00001 Y -0.05008 0.99875 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28349 0.28342 0.17589 Rotational constants (GHZ): 5.90698 5.90542 3.66500 Zero-point vibrational energy 303504.8 (Joules/Mol) 72.53939 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.46 276.94 296.16 365.72 370.01 (Kelvin) 412.09 897.04 1011.07 1012.99 1320.45 1377.36 1378.85 1540.67 1541.36 1548.48 1971.96 1972.73 2025.58 2088.50 2106.65 2107.10 2117.99 2119.62 2136.71 4423.23 4424.90 4425.30 4581.27 4582.61 4583.03 4585.56 4586.93 4588.09 Zero-point correction= 0.115599 (Hartree/Particle) Thermal correction to Energy= 0.122225 Thermal correction to Enthalpy= 0.123170 Thermal correction to Gibbs Free Energy= 0.086249 Sum of electronic and zero-point Energies= -517.567659 Sum of electronic and thermal Energies= -517.561032 Sum of electronic and thermal Enthalpies= -517.560088 Sum of electronic and thermal Free Energies= -517.597009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.698 22.448 77.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.334 Vibrational 74.920 16.487 13.432 Vibration 1 0.621 1.892 2.556 Vibration 2 0.634 1.850 2.204 Vibration 3 0.640 1.832 2.080 Vibration 4 0.665 1.756 1.701 Vibration 5 0.667 1.751 1.681 Vibration 6 0.684 1.699 1.495 Q Log10(Q) Ln(Q) Total Bot 0.213031D-39 -39.671558 -91.347138 Total V=0 0.316317D+14 13.500123 31.085182 Vib (Bot) 0.104416D-51 -51.981232 -119.691210 Vib (Bot) 1 0.126784D+01 0.103066 0.237318 Vib (Bot) 2 0.103884D+01 0.016550 0.038108 Vib (Bot) 3 0.966507D+00 -0.014795 -0.034067 Vib (Bot) 4 0.766286D+00 -0.115609 -0.266199 Vib (Bot) 5 0.756317D+00 -0.121296 -0.279295 Vib (Bot) 6 0.668972D+00 -0.174592 -0.402013 Vib (V=0) 0.155042D+02 1.190449 2.741110 Vib (V=0) 1 0.186288D+01 0.270184 0.622121 Vib (V=0) 2 0.165291D+01 0.218248 0.502536 Vib (V=0) 3 0.158818D+01 0.200900 0.462589 Vib (V=0) 4 0.141498D+01 0.150751 0.347118 Vib (V=0) 5 0.140665D+01 0.148186 0.341211 Vib (V=0) 6 0.133518D+01 0.125539 0.289065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767580D+05 4.885123 11.248412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056882 -0.000059860 -0.000073626 2 1 0.000023281 0.000035611 0.000012523 3 1 0.000005274 -0.000018765 -0.000025350 4 1 0.000095810 0.000066577 0.000080088 5 6 0.000064196 0.000045451 0.000034285 6 1 -0.000033421 -0.000049718 0.000045695 7 1 -0.000022778 0.000033455 0.000009208 8 1 -0.000013774 -0.000022246 0.000065408 9 6 0.000002372 0.000027497 -0.000008559 10 1 -0.000020922 -0.000033663 0.000033010 11 1 0.000000769 -0.000018205 -0.000018579 12 1 -0.000049120 0.000057946 -0.000013550 13 16 0.000005196 -0.000064081 -0.000140553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140553 RMS 0.000047770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157701 RMS 0.000050351 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00185 0.00259 0.00297 0.04448 0.05408 Eigenvalues --- 0.05542 0.05580 0.05688 0.05696 0.06024 Eigenvalues --- 0.08821 0.08970 0.10813 0.10816 0.11351 Eigenvalues --- 0.13359 0.14220 0.14244 0.16124 0.18180 Eigenvalues --- 0.18211 0.22319 0.22360 0.22436 0.34952 Eigenvalues --- 0.34957 0.34989 0.35019 0.35024 0.35029 Eigenvalues --- 0.35385 0.35414 0.35416 Angle between quadratic step and forces= 74.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00181813 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00003 0.00000 0.00009 0.00009 2.06284 R2 2.06282 -0.00002 0.00000 -0.00004 -0.00004 2.06278 R3 2.06222 0.00009 0.00000 0.00029 0.00029 2.06252 R4 3.44438 0.00005 0.00000 0.00005 0.00005 3.44443 R5 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R6 2.06273 0.00004 0.00000 0.00008 0.00008 2.06281 R7 2.06255 -0.00001 0.00000 -0.00006 -0.00006 2.06249 R8 3.44475 -0.00013 0.00000 -0.00043 -0.00043 3.44432 R9 2.06269 0.00005 0.00000 0.00014 0.00014 2.06283 R10 2.06277 0.00002 0.00000 0.00006 0.00006 2.06282 R11 2.06242 -0.00004 0.00000 -0.00012 -0.00012 2.06230 R12 3.44443 -0.00006 0.00000 -0.00022 -0.00022 3.44421 A1 1.90996 0.00000 0.00000 0.00002 0.00002 1.90998 A2 1.93940 -0.00009 0.00000 -0.00064 -0.00064 1.93877 A3 1.87174 0.00002 0.00000 0.00016 0.00016 1.87189 A4 1.93916 -0.00005 0.00000 -0.00032 -0.00032 1.93884 A5 1.87198 -0.00005 0.00000 -0.00016 -0.00016 1.87182 A6 1.92916 0.00016 0.00000 0.00097 0.00097 1.93013 A7 1.90973 0.00005 0.00000 0.00024 0.00024 1.90997 A8 1.93867 0.00008 0.00000 0.00037 0.00036 1.93904 A9 1.87232 -0.00011 0.00000 -0.00060 -0.00060 1.87171 A10 1.93867 0.00005 0.00000 0.00039 0.00039 1.93907 A11 1.87172 0.00001 0.00000 0.00014 0.00014 1.87186 A12 1.93034 -0.00008 0.00000 -0.00057 -0.00057 1.92976 A13 1.90994 -0.00001 0.00000 0.00001 0.00001 1.90996 A14 1.93902 0.00003 0.00000 0.00018 0.00018 1.93920 A15 1.87188 0.00003 0.00000 0.00021 0.00021 1.87209 A16 1.93892 0.00002 0.00000 0.00004 0.00004 1.93897 A17 1.87157 0.00003 0.00000 0.00026 0.00026 1.87182 A18 1.93007 -0.00010 0.00000 -0.00069 -0.00069 1.92938 A19 1.79369 -0.00006 0.00000 -0.00042 -0.00042 1.79327 A20 1.79379 0.00001 0.00000 -0.00015 -0.00015 1.79365 A21 1.79329 0.00002 0.00000 -0.00006 -0.00006 1.79323 D1 1.18731 0.00001 0.00000 0.00173 0.00173 1.18904 D2 3.04545 0.00001 0.00000 0.00149 0.00149 3.04694 D3 -3.04575 0.00000 0.00000 0.00175 0.00175 -3.04400 D4 -1.18761 0.00000 0.00000 0.00151 0.00151 -1.18610 D5 -0.92929 0.00000 0.00000 0.00184 0.00184 -0.92746 D6 0.92884 0.00001 0.00000 0.00160 0.00160 0.93044 D7 3.04450 -0.00002 0.00000 -0.00326 -0.00326 3.04123 D8 1.18597 -0.00001 0.00000 -0.00296 -0.00296 1.18301 D9 -1.18867 -0.00001 0.00000 -0.00322 -0.00322 -1.19189 D10 -3.04719 -0.00001 0.00000 -0.00291 -0.00291 -3.05011 D11 0.92772 0.00000 0.00000 -0.00299 -0.00299 0.92473 D12 -0.93080 0.00001 0.00000 -0.00269 -0.00269 -0.93349 D13 1.18720 0.00002 0.00000 -0.00176 -0.00176 1.18544 D14 3.04564 -0.00004 0.00000 -0.00227 -0.00227 3.04337 D15 -3.04602 0.00004 0.00000 -0.00151 -0.00151 -3.04752 D16 -1.18758 -0.00002 0.00000 -0.00202 -0.00202 -1.18959 D17 -0.92957 0.00002 0.00000 -0.00170 -0.00170 -0.93127 D18 0.92887 -0.00004 0.00000 -0.00221 -0.00221 0.92666 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005121 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-4.628717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-1\Freq\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\[S(CH3)3]+ optmisation and frequency\\1,1\C,0.1770246189 ,0.838639212,1.4244809941\H,-0.1732461836,1.8724228891,1.4346785978\H, -0.169931674,0.3287255713,2.3251452238\H,1.2641300015,0.792618045,1.34 09421512\C,0.1746487671,0.8401202162,-1.4240242394\H,-0.1726441687,0.3 305041149,-2.3247011477\H,-0.1767376039,1.8735219356,-1.4334086153\H,1 .2621756316,0.7960389001,-1.3427051037\C,0.1799386339,-1.6272398486,-0 .0014833854\H,-0.1666981423,-2.153866384,0.8895501901\H,-0.1690590675, -2.1524108527,-0.892504852\H,1.2670660618,-1.5309393553,-0.0028971495\ 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:34:40 2014.