Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3992. 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: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.65108 -1.00441 0.26575 H 0.29283 0.00383 0.26673 H 0.29601 -1.50994 1.1394 H 1.72108 -1.00273 0.26477 C 0.64889 -1.00286 -2.13475 H 0.29382 -1.50839 -3.0084 H 0.28904 0.00481 -2.13475 H 1.71888 -0.99949 -2.13475 C 0.65325 -3.08253 -0.93585 H 0.29838 -3.58798 -0.06207 H 0.29637 -3.587 -1.80937 H 1.72325 -3.08085 -0.93708 S 0.16108 -1.69737 -0.9345 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) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 60.0 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) 59.9857 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9857 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9857 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0143 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0143 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9857 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 0.651085 -1.004413 0.265748 2 1 0 0.292834 0.003830 0.266726 3 1 0 0.296010 -1.509941 1.139398 4 1 0 1.721083 -1.002732 0.264770 5 6 0 0.648889 -1.002863 -2.134751 6 1 0 0.293816 -1.508388 -3.008403 7 1 0 0.289042 0.004812 -2.134750 8 1 0 1.718884 -0.999488 -2.134750 9 6 0 0.653252 -3.082529 -0.935847 10 1 0 0.298383 -3.587982 -0.062071 11 1 0 0.296374 -3.587000 -1.809373 12 1 0 1.723250 -3.080848 -0.937076 13 16 0 0.161076 -1.697372 -0.934503 --------------------------------------------------------------------- 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 2.628175 3.331922 2.628175 0.000000 6 H 3.331921 3.607392 4.147802 3.606445 1.070000 7 H 2.629068 2.401480 3.607571 2.970452 1.070000 8 H 2.627282 2.967719 3.606269 2.399524 1.070000 9 C 2.400500 3.331921 2.628174 2.628174 2.400500 10 H 2.628059 3.606835 2.400373 2.968909 3.331921 11 H 3.331921 4.147802 3.606858 3.606980 2.628288 12 H 2.628289 3.607003 2.969260 2.400626 2.628059 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 3.606329 4.147802 3.607509 1.070000 0.000000 11 H 2.399648 3.606527 2.970626 1.070000 1.747303 12 H 2.967542 3.607308 2.401354 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 -0.156346 -0.692187 1.200842 2 1 0 0.200320 -1.700993 1.201169 3 1 0 0.201119 -0.187219 2.073840 4 1 0 -1.226345 -0.692186 1.201819 5 6 0 -0.158539 -0.693741 -1.199657 6 1 0 0.195732 -0.188775 -2.073958 7 1 0 0.199723 -1.701981 -1.200311 8 1 0 -1.228536 -0.695433 -1.197701 9 6 0 -0.157441 1.385929 -0.000753 10 1 0 0.199819 1.890824 0.872372 11 1 0 0.198633 1.889838 -0.874931 12 1 0 -1.227441 1.385930 -0.000027 13 16 0 0.332558 -0.000001 -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 218.1826467409 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.448607607 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.75176 -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 0.01618 0.01636 Alpha virt. eigenvalues -- 0.02395 0.04259 0.14059 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20358 0.26478 0.26479 0.41061 0.42344 Alpha virt. eigenvalues -- 0.42348 0.49401 0.49412 0.49418 0.53955 Alpha virt. eigenvalues -- 0.53960 0.59974 0.64451 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65607 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02547 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23862 1.23874 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45635 1.45644 1.57584 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 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83203 Alpha virt. eigenvalues -- 4.31902 4.31904 4.32403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225482 0.401109 0.401102 0.349301 -0.053898 0.007530 2 H 0.401109 0.450704 -0.003228 -0.022777 0.000733 0.000323 3 H 0.401102 -0.003228 0.450686 -0.022775 0.007529 -0.000161 4 H 0.349301 -0.022777 -0.022775 0.547501 -0.018861 -0.000371 5 C -0.053898 0.000733 0.007529 -0.018861 5.225470 0.401097 6 H 0.007530 0.000323 -0.000161 -0.000371 0.401097 0.450714 7 H 0.000716 0.004595 0.000323 -0.002348 0.401126 -0.003227 8 H -0.018857 -0.002359 -0.000371 0.016324 0.349291 -0.022748 9 C -0.053910 0.007531 0.000708 -0.018839 -0.053916 0.000720 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 -0.018845 -0.000372 -0.002350 0.016295 -0.018829 -0.002355 13 S 0.234670 -0.059158 -0.059127 -0.021578 0.234686 -0.059141 7 8 9 10 11 12 1 C 0.000716 -0.018857 -0.053910 0.000726 0.007529 -0.018845 2 H 0.004595 -0.002359 0.007531 0.000324 -0.000161 -0.000372 3 H 0.000323 -0.000371 0.000708 0.004601 0.000324 -0.002350 4 H -0.002348 0.016324 -0.018839 -0.002352 -0.000372 0.016295 5 C 0.401126 0.349291 -0.053916 0.007531 0.000704 -0.018829 6 H -0.003227 -0.022748 0.000720 0.000325 0.004604 -0.002355 7 H 0.450680 -0.022807 0.007530 -0.000161 0.000324 -0.000373 8 H -0.022807 0.547527 -0.018832 -0.000373 -0.002342 0.016276 9 C 0.007530 -0.018832 5.225443 0.401122 0.401120 0.349275 10 H -0.000161 -0.000373 0.401122 0.450711 -0.003226 -0.022777 11 H 0.000324 -0.002342 0.401120 -0.003226 0.450691 -0.022782 12 H -0.000373 0.016276 0.349275 -0.022777 -0.022782 0.547567 13 S -0.059159 -0.021573 0.234717 -0.059174 -0.059150 -0.021567 13 1 C 0.234670 2 H -0.059158 3 H -0.059127 4 H -0.021578 5 C 0.234686 6 H -0.059141 7 H -0.059159 8 H -0.021573 9 C 0.234717 10 H -0.059174 11 H -0.059150 12 H -0.021567 13 S 15.146512 Mulliken charges: 1 1 C -0.482655 2 H 0.222738 3 H 0.222740 4 H 0.180852 5 C -0.482661 6 H 0.222690 7 H 0.222781 8 H 0.180845 9 C -0.482668 10 H 0.222723 11 H 0.222737 12 H 0.180836 13 S 0.569043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143675 5 C 0.143655 9 C 0.143627 13 S 0.569043 Electronic spatial extent (au): = 319.7860 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= -31.0642 YY= -23.4203 ZZ= -23.4186 XY= -0.0007 XZ= 0.0073 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5474 ZZ= 2.5491 XY= -0.0007 XZ= 0.0073 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3543 YYY= 0.3065 ZZZ= -0.0065 XYY= 2.3481 XXY= -0.0038 XXZ= 0.0099 XZZ= 2.3426 YZZ= -0.3016 YYZ= -0.0042 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4403 YYYY= -149.5914 ZZZZ= -149.5715 XXXY= 0.0018 XXXZ= -0.0501 YYYX= -1.3894 YYYZ= 0.0012 ZZZX= -0.0244 ZZZY= -0.0080 XXYY= -38.7632 XXZZ= -38.7742 YYZZ= -49.8541 XXYZ= 0.0049 YYXZ= -0.0124 ZZXY= 1.3807 N-N= 2.181826467409D+02 E-N=-1.648896529268D+03 KE= 5.177449124970D+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 0.094595336 0.123141219 0.213256121 2 1 -0.003135531 0.016487952 0.008741566 3 1 -0.003103444 -0.000699226 0.018654610 4 1 0.025706049 0.007351231 0.012652705 5 6 0.094220119 0.123436342 -0.213260630 6 1 -0.003128709 -0.000685738 -0.018646697 7 1 -0.003159436 0.016494466 -0.008725255 8 1 0.025683269 0.007379850 -0.012686497 9 6 0.095016528 -0.246122370 -0.000244194 10 1 -0.003080087 -0.015815197 0.009913546 11 1 -0.003103335 -0.015804891 -0.009921300 12 1 0.025734467 -0.014597683 -0.000033232 13 16 -0.342245226 -0.000565953 0.000299257 ------------------------------------------------------------------- Cartesian Forces: Max 0.342245226 RMS 0.092083340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313825375 RMS 0.076898821 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=-2.69620579D-01 EMin= 4.73556868D-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)= 0.08802902 RMS(Int)= 0.00021630 Iteration 2 RMS(Cart)= 0.00014408 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R2 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R3 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R4 2.77790 0.31380 0.00000 0.16532 0.16532 2.94322 R5 2.02201 0.01659 0.00000 0.01559 0.01559 2.03759 R6 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R7 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R8 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R9 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R10 2.02201 0.01659 0.00000 0.01559 0.01559 2.03759 R11 2.02201 0.02571 0.00000 0.02416 0.02416 2.04617 R12 2.77790 0.31383 0.00000 0.16534 0.16534 2.94323 A1 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A2 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A3 1.91063 0.00704 0.00000 0.00972 0.00961 1.92025 A4 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A5 1.91063 0.00705 0.00000 0.00973 0.00963 1.92026 A6 1.91063 0.01857 0.00000 0.02642 0.02625 1.93688 A7 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A8 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89534 A9 1.91063 0.00704 0.00000 0.00972 0.00961 1.92024 A10 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A11 1.91063 0.00705 0.00000 0.00973 0.00962 1.92026 A12 1.91063 0.01858 0.00000 0.02643 0.02625 1.93689 A13 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A14 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89534 A15 1.91063 0.00704 0.00000 0.00971 0.00961 1.92024 A16 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A17 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A18 1.91063 0.01858 0.00000 0.02644 0.02626 1.93689 A19 1.91063 -0.00138 0.00000 -0.00246 -0.00247 1.90816 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A21 1.91063 -0.00136 0.00000 -0.00244 -0.00245 1.90818 D1 1.04720 0.00387 0.00000 0.00661 0.00666 1.05386 D2 3.14159 0.00052 0.00000 0.00061 0.00067 -3.14092 D3 -3.14159 -0.00053 0.00000 -0.00063 -0.00069 3.14091 D4 -1.04720 -0.00388 0.00000 -0.00662 -0.00668 -1.05387 D5 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D6 1.04720 -0.00167 0.00000 -0.00300 -0.00299 1.04420 D7 3.13965 0.00054 0.00000 0.00065 0.00071 3.14036 D8 1.04526 0.00389 0.00000 0.00665 0.00670 1.05196 D9 -1.04914 -0.00386 0.00000 -0.00659 -0.00664 -1.05578 D10 3.13965 -0.00051 0.00000 -0.00059 -0.00065 3.13901 D11 1.04526 -0.00166 0.00000 -0.00296 -0.00296 1.04230 D12 -1.04914 0.00170 0.00000 0.00304 0.00304 -1.04610 D13 1.04695 0.00388 0.00000 0.00662 0.00668 1.05363 D14 3.14134 0.00052 0.00000 0.00061 0.00067 -3.14117 D15 3.14134 -0.00052 0.00000 -0.00062 -0.00067 3.14067 D16 -1.04745 -0.00388 0.00000 -0.00662 -0.00668 -1.05413 D17 -1.04745 0.00168 0.00000 0.00301 0.00301 -1.04444 D18 1.04695 -0.00168 0.00000 -0.00300 -0.00300 1.04395 Item Value Threshold Converged? Maximum Force 0.313825 0.000015 NO RMS Force 0.076899 0.000010 NO Maximum Displacement 0.202138 0.000060 NO RMS Displacement 0.087994 0.000040 NO Predicted change in Energy=-1.257623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650540 -0.963859 0.336095 2 1 0 0.292672 0.053195 0.348673 3 1 0 0.295863 -1.463747 1.223192 4 1 0 1.733015 -0.949284 0.357423 5 6 0 0.648221 -0.962205 -2.205044 6 1 0 0.293501 -1.462072 -3.092132 7 1 0 0.288756 0.054299 -2.216632 8 1 0 1.730652 -0.945931 -2.227372 9 6 0 0.652848 -3.163745 -0.935899 10 1 0 0.298387 -3.683648 -0.060297 11 1 0 0.296386 -3.682670 -1.811268 12 1 0 1.735365 -3.187815 -0.937147 13 16 0 0.127772 -1.697431 -0.934475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078252 0.000000 3 H 1.078251 1.750973 0.000000 4 H 1.082783 1.754887 1.754889 0.000000 5 C 2.541141 2.771086 3.482599 2.782657 0.000000 6 H 3.482591 3.759677 4.315325 3.772875 1.078248 7 H 2.771994 2.565308 3.759907 3.117502 1.078253 8 H 2.781785 3.114811 3.772684 2.584798 1.082783 9 C 2.541156 3.482607 2.771119 2.782675 2.541166 10 H 2.770991 3.759161 2.564237 3.115991 3.482610 11 H 3.482604 4.315327 3.759197 3.773397 2.771241 12 H 2.782799 3.773439 3.116350 2.585912 2.782585 13 S 1.557486 2.176775 2.176783 2.192152 1.557488 6 7 8 9 10 6 H 0.000000 7 H 1.750972 0.000000 8 H 1.754883 1.754890 0.000000 9 C 2.770227 3.482620 2.783570 0.000000 10 H 3.758649 4.315335 3.773949 1.078249 0.000000 11 H 2.563528 3.758898 3.117692 1.078248 1.750972 12 H 3.114662 3.773732 2.586647 1.082785 1.754885 13 S 2.176774 2.176786 2.192159 1.557492 2.176776 11 12 13 11 H 0.000000 12 H 1.754888 0.000000 13 S 2.176780 2.192169 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 -0.441435 -1.399145 0.168707 2 1 0 -1.432471 -1.630535 -0.187570 3 1 0 0.237360 -2.157387 -0.187566 4 1 0 -0.449192 -1.423711 1.251184 5 6 0 -0.990993 1.081859 0.168708 6 1 0 -0.694781 2.056060 -0.185989 7 1 0 -1.986705 0.874186 -0.189145 8 1 0 -1.009821 1.099557 1.251183 9 6 0 1.432424 0.317283 0.168710 10 1 0 2.128285 -0.425420 -0.187367 11 1 0 1.749770 1.284150 -0.187770 12 1 0 1.457536 0.323095 1.251189 13 16 0 0.000003 0.000002 -0.354056 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6287241 7.6285846 4.4837588 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 207.9441101156 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.551530 -0.442621 -0.551026 0.443026 Ang=-113.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.573753031 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.065794368 0.069608043 0.120513938 2 1 -0.003756238 0.009763988 0.003709634 3 1 -0.003735334 -0.001693696 0.010310280 4 1 0.012864468 0.004232788 0.007304726 5 6 0.065581130 0.069803616 -0.120532757 6 1 -0.003749165 -0.001689169 -0.010310721 7 1 -0.003769385 0.009761197 -0.003696473 8 1 0.012853580 0.004256136 -0.007324649 9 6 0.066031596 -0.139081355 -0.000160831 10 1 -0.003726668 -0.008100863 0.006613422 11 1 -0.003742556 -0.008091077 -0.006612037 12 1 0.012879287 -0.008441778 -0.000021108 13 16 -0.213525083 -0.000327830 0.000206575 ------------------------------------------------------------------- Cartesian Forces: Max 0.213525083 RMS 0.055039922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178219443 RMS 0.043669471 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)= 0.11625127 RMS(Int)= 0.03176795 Iteration 2 RMS(Cart)= 0.05994533 RMS(Int)= 0.00048139 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00048126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03760 0.01050 0.03119 0.00000 0.03119 2.06879 R2 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R3 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R4 2.94322 0.17817 0.33065 0.00000 0.33065 3.27387 R5 2.03759 0.01050 0.03117 0.00000 0.03117 2.06877 R6 2.03760 0.01050 0.03119 0.00000 0.03119 2.06879 R7 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R8 2.94323 0.17820 0.33066 0.00000 0.33066 3.27388 R9 2.03760 0.01050 0.03118 0.00000 0.03118 2.06877 R10 2.03759 0.01050 0.03117 0.00000 0.03117 2.06877 R11 2.04617 0.01307 0.04832 0.00000 0.04832 2.09449 R12 2.94323 0.17822 0.33067 0.00000 0.33067 3.27391 A1 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A2 1.89534 -0.00489 -0.03059 0.00000 -0.03153 1.86381 A3 1.92025 0.00113 0.01923 0.00000 0.01863 1.93887 A4 1.89534 -0.00489 -0.03058 0.00000 -0.03152 1.86383 A5 1.92026 0.00113 0.01925 0.00000 0.01865 1.93891 A6 1.93688 0.01160 0.05249 0.00000 0.05147 1.98835 A7 1.89497 -0.00455 -0.03132 0.00000 -0.03144 1.86353 A8 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86380 A9 1.92024 0.00112 0.01922 0.00000 0.01863 1.93887 A10 1.89534 -0.00490 -0.03058 0.00000 -0.03152 1.86382 A11 1.92026 0.00113 0.01925 0.00000 0.01865 1.93891 A12 1.93689 0.01161 0.05251 0.00000 0.05148 1.98837 A13 1.89498 -0.00455 -0.03131 0.00000 -0.03143 1.86354 A14 1.89534 -0.00491 -0.03059 0.00000 -0.03153 1.86380 A15 1.92024 0.00113 0.01922 0.00000 0.01862 1.93886 A16 1.89534 -0.00491 -0.03058 0.00000 -0.03152 1.86382 A17 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A18 1.93689 0.01162 0.05252 0.00000 0.05150 1.98839 A19 1.90816 -0.00226 -0.00495 0.00000 -0.00501 1.90315 A20 1.90817 -0.00227 -0.00492 0.00000 -0.00498 1.90319 A21 1.90818 -0.00227 -0.00490 0.00000 -0.00496 1.90322 D1 1.05386 0.00485 0.01333 0.00000 0.01363 1.06749 D2 -3.14092 -0.00065 0.00134 0.00000 0.00167 -3.13925 D3 3.14091 0.00065 -0.00137 0.00000 -0.00169 3.13922 D4 -1.05387 -0.00485 -0.01335 0.00000 -0.01366 -1.06753 D5 -1.04420 0.00275 0.00599 0.00000 0.00598 -1.03822 D6 1.04420 -0.00275 -0.00599 0.00000 -0.00598 1.03822 D7 3.14036 -0.00064 0.00141 0.00000 0.00174 -3.14109 D8 1.05196 0.00485 0.01341 0.00000 0.01371 1.06567 D9 -1.05578 -0.00484 -0.01329 0.00000 -0.01359 -1.06937 D10 3.13901 0.00065 -0.00129 0.00000 -0.00161 3.13739 D11 1.04230 -0.00274 -0.00592 0.00000 -0.00591 1.03639 D12 -1.04610 0.00276 0.00607 0.00000 0.00606 -1.04004 D13 1.05363 0.00485 0.01336 0.00000 0.01366 1.06729 D14 -3.14117 -0.00065 0.00135 0.00000 0.00167 -3.13950 D15 3.14067 0.00065 -0.00135 0.00000 -0.00167 3.13900 D16 -1.05413 -0.00485 -0.01336 0.00000 -0.01366 -1.06779 D17 -1.04444 0.00275 0.00602 0.00000 0.00601 -1.03843 D18 1.04395 -0.00275 -0.00600 0.00000 -0.00599 1.03796 Item Value Threshold Converged? Maximum Force 0.178219 0.000015 NO RMS Force 0.043669 0.000010 NO Maximum Displacement 0.404533 0.000060 NO RMS Displacement 0.175617 0.000040 NO Predicted change in Energy=-4.357708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650006 -0.882987 0.476377 2 1 0 0.292820 0.151238 0.512225 3 1 0 0.296037 -1.371308 1.390013 4 1 0 1.755614 -0.842323 0.542840 5 6 0 0.647441 -0.881122 -2.345216 6 1 0 0.293341 -1.369385 -3.258823 7 1 0 0.288656 0.152587 -2.380055 8 1 0 1.752922 -0.838754 -2.412728 9 6 0 0.652594 -3.325702 -0.936004 10 1 0 0.298866 -3.874344 -0.057176 11 1 0 0.296878 -3.873375 -1.814630 12 1 0 1.758328 -3.401884 -0.937287 13 16 0 0.060476 -1.697553 -0.934419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094755 0.000000 3 H 1.094752 1.757460 0.000000 4 H 1.108350 1.768578 1.768585 0.000000 5 C 2.821595 3.058838 3.783609 3.093609 0.000000 6 H 3.783585 4.066092 4.648837 4.107150 1.094745 7 H 3.059770 2.892284 4.066414 3.418352 1.094759 8 H 3.092783 3.415748 4.106941 2.955571 1.108350 9 C 2.821646 3.783639 3.058945 3.093671 2.821679 10 H 3.058790 4.065657 2.891289 3.416911 3.783650 11 H 3.783627 4.648848 4.065720 4.107658 3.059084 12 H 3.093811 4.107734 3.417289 2.956710 3.093635 13 S 1.732457 2.358981 2.359005 2.405660 1.732465 6 7 8 9 10 6 H 0.000000 7 H 1.757457 0.000000 8 H 1.768565 1.768587 0.000000 9 C 3.058060 3.783680 3.094567 0.000000 10 H 4.065144 4.648876 4.108249 1.094747 0.000000 11 H 2.890618 4.065482 3.418583 1.094744 1.757456 12 H 3.415666 4.108015 2.957464 1.108356 1.768571 13 S 2.358978 2.359014 2.405682 1.732477 2.358984 11 12 13 11 H 0.000000 12 H 1.768579 0.000000 13 S 2.358996 2.405713 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 -0.500181 -1.550370 0.191839 2 1 0 -1.504611 -1.801708 -0.163744 3 1 0 0.167947 -2.341353 -0.163733 4 1 0 -0.524113 -1.624489 1.297448 5 6 0 -1.092620 1.208328 0.191843 6 1 0 -0.807023 2.204097 -0.162198 7 1 0 -2.111344 1.026220 -0.165276 8 1 0 -1.146261 1.264858 1.297450 9 6 0 1.592786 0.342029 0.191849 10 1 0 2.312613 -0.402292 -0.163545 11 1 0 1.943795 1.316029 -0.163933 12 1 0 1.668931 0.358613 1.297462 13 16 0 0.000010 0.000007 -0.397695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2890650 6.2887151 3.6709726 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 190.3423186137 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000001 0.003227 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.667844224 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.037046252 0.019434770 0.033580895 2 1 -0.004333316 -0.002340622 -0.005690644 3 1 -0.004331851 -0.003769022 -0.004870570 4 1 -0.007254937 -0.002174049 -0.003742074 5 6 0.036988531 0.019510301 -0.033609773 6 1 -0.004324552 -0.003775332 0.004863612 7 1 -0.004323512 -0.002353868 0.005700593 8 1 -0.007245413 -0.002196007 0.003740413 9 6 0.037118619 -0.038743679 -0.000066676 10 1 -0.004343692 0.006089133 0.000834965 11 1 -0.004346213 0.006092201 -0.000820200 12 1 -0.007260071 0.004310071 0.000009881 13 16 -0.063389845 -0.000083896 0.000069578 ------------------------------------------------------------------- Cartesian Forces: Max 0.063389845 RMS 0.018402435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028149500 RMS 0.008455972 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 0.09234 0.09497 0.09497 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17536 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37945 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27853179D-02 EMin= 4.73556867D-02 Quartic linear search produced a step of 0.27199. Iteration 1 RMS(Cart)= 0.02834321 RMS(Int)= 0.00292928 Iteration 2 RMS(Cart)= 0.00398439 RMS(Int)= 0.00126459 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00126458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06879 -0.00098 0.00848 -0.00469 0.00379 2.07258 R2 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R3 2.09448 -0.00754 0.01314 -0.02489 -0.01175 2.08273 R4 3.27387 0.02813 0.08993 0.02341 0.11334 3.38721 R5 2.06877 -0.00098 0.00848 -0.00467 0.00381 2.07258 R6 2.06879 -0.00099 0.00848 -0.00471 0.00378 2.07257 R7 2.09448 -0.00754 0.01314 -0.02488 -0.01173 2.08274 R8 3.27388 0.02814 0.08993 0.02342 0.11335 3.38723 R9 2.06877 -0.00098 0.00848 -0.00468 0.00380 2.07257 R10 2.06877 -0.00098 0.00848 -0.00468 0.00380 2.07257 R11 2.09449 -0.00754 0.01314 -0.02487 -0.01173 2.08276 R12 3.27391 0.02815 0.08994 0.02343 0.11336 3.38727 A1 1.86353 0.00639 -0.00855 0.03594 0.02526 1.88879 A2 1.86381 0.00634 -0.00858 0.04645 0.03779 1.90161 A3 1.93887 -0.00827 0.00507 -0.05763 -0.05356 1.88531 A4 1.86383 0.00635 -0.00857 0.04646 0.03781 1.90164 A5 1.93891 -0.00827 0.00507 -0.05764 -0.05357 1.88534 A6 1.98835 -0.00106 0.01400 -0.00386 0.01005 1.99840 A7 1.86353 0.00639 -0.00855 0.03595 0.02527 1.88880 A8 1.86380 0.00634 -0.00858 0.04640 0.03775 1.90155 A9 1.93887 -0.00826 0.00507 -0.05760 -0.05353 1.88534 A10 1.86382 0.00635 -0.00857 0.04650 0.03785 1.90167 A11 1.93891 -0.00827 0.00507 -0.05766 -0.05359 1.88532 A12 1.98837 -0.00106 0.01400 -0.00387 0.01005 1.99842 A13 1.86354 0.00639 -0.00855 0.03595 0.02527 1.88881 A14 1.86380 0.00634 -0.00858 0.04644 0.03778 1.90158 A15 1.93886 -0.00827 0.00506 -0.05762 -0.05356 1.88531 A16 1.86382 0.00634 -0.00857 0.04645 0.03779 1.90161 A17 1.93888 -0.00827 0.00507 -0.05763 -0.05356 1.88532 A18 1.98839 -0.00105 0.01401 -0.00386 0.01007 1.99846 A19 1.90315 -0.00320 -0.00136 -0.04595 -0.05120 1.85195 A20 1.90319 -0.00322 -0.00135 -0.04602 -0.05125 1.85194 A21 1.90322 -0.00323 -0.00135 -0.04611 -0.05133 1.85189 D1 1.06749 0.00521 0.00371 0.06979 0.07198 1.13947 D2 -3.13925 -0.00246 0.00045 -0.03983 -0.03960 3.10433 D3 3.13922 0.00246 -0.00046 0.03984 0.03960 -3.10437 D4 -1.06753 -0.00521 -0.00371 -0.06978 -0.07197 -1.13950 D5 -1.03822 0.00383 0.00163 0.05482 0.05580 -0.98242 D6 1.03822 -0.00383 -0.00163 -0.05480 -0.05578 0.98245 D7 -3.14109 -0.00245 0.00047 -0.03969 -0.03944 3.10266 D8 1.06567 0.00520 0.00373 0.06988 0.07208 1.13776 D9 -1.06937 -0.00520 -0.00370 -0.06963 -0.07180 -1.14117 D10 3.13739 0.00246 -0.00044 0.03993 0.03972 -3.10607 D11 1.03639 -0.00382 -0.00161 -0.05462 -0.05558 0.98081 D12 -1.04004 0.00384 0.00165 0.05494 0.05595 -0.98409 D13 1.06729 0.00520 0.00372 0.06974 0.07193 1.13922 D14 -3.13950 -0.00245 0.00045 -0.03978 -0.03955 3.10413 D15 3.13900 0.00245 -0.00045 0.03981 0.03958 -3.10461 D16 -1.06779 -0.00520 -0.00372 -0.06972 -0.07191 -1.13970 D17 -1.03843 0.00382 0.00163 0.05478 0.05576 -0.98267 D18 1.03796 -0.00382 -0.00163 -0.05475 -0.05572 0.98224 Item Value Threshold Converged? Maximum Force 0.028150 0.000015 NO RMS Force 0.008456 0.000010 NO Maximum Displacement 0.158786 0.000060 NO RMS Displacement 0.028722 0.000040 NO Predicted change in Energy=-7.216383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666846 -0.870431 0.498128 2 1 0 0.291918 0.160206 0.508213 3 1 0 0.295161 -1.379345 1.395754 4 1 0 1.768407 -0.850943 0.527867 5 6 0 0.664270 -0.868570 -2.366937 6 1 0 0.292369 -1.377426 -3.264510 7 1 0 0.287931 0.161558 -2.375988 8 1 0 1.765778 -0.847637 -2.397843 9 6 0 0.669536 -3.350692 -0.936062 10 1 0 0.298079 -3.875272 -0.047404 11 1 0 0.296067 -3.874251 -1.824475 12 1 0 1.771167 -3.384466 -0.937311 13 16 0 -0.023549 -1.697644 -0.934314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096761 0.000000 3 H 1.096757 1.777064 0.000000 4 H 1.102134 1.789644 1.789661 0.000000 5 C 2.865067 3.076282 3.815098 3.098277 0.000000 6 H 3.815066 4.074034 4.660266 4.103413 1.096760 7 H 3.077194 2.884204 4.074368 3.413114 1.096757 8 H 3.097551 3.410743 4.103268 2.925714 1.102140 9 C 2.865066 3.815092 3.076318 3.098281 2.865023 10 H 3.076144 4.073552 2.883117 3.411651 3.815046 11 H 3.815089 4.660289 4.073627 4.103863 3.076355 12 H 3.098449 4.103951 3.412081 2.926686 3.098190 13 S 1.792433 2.373185 2.373206 2.462921 1.792447 6 7 8 9 10 6 H 0.000000 7 H 1.777066 0.000000 8 H 1.789614 1.789688 0.000000 9 C 3.075337 3.815089 3.099005 0.000000 10 H 4.072964 4.660301 4.104300 1.096758 0.000000 11 H 2.882334 4.073327 3.413092 1.096755 1.777072 12 H 3.410411 4.104152 2.927232 1.102149 1.789640 13 S 2.373217 2.373200 2.462950 1.792467 2.373208 11 12 13 11 H 0.000000 12 H 1.789656 0.000000 13 S 2.373218 2.463003 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 -1.651325 0.096554 0.232155 2 1 0 -2.122044 1.014145 -0.141119 3 1 0 -2.225805 -0.759888 -0.141150 4 1 0 -1.686726 0.098625 1.333719 5 6 0 0.909297 1.381787 0.232138 6 1 0 1.939753 1.329657 -0.139781 7 1 0 0.455914 2.307499 -0.142532 8 1 0 0.927467 1.412320 1.333705 9 6 0 0.742057 -1.478351 0.232127 10 1 0 0.182613 -2.344781 -0.140967 11 1 0 1.770911 -1.547728 -0.141393 12 1 0 0.758222 -1.510015 1.333703 13 16 0 -0.000030 0.000014 -0.458294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9937513 5.9935404 3.5948846 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 186.6236375869 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.790869 0.000002 -0.000016 0.611986 Ang= 75.47 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.680127683 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.012820016 0.007962194 0.013740041 2 1 -0.001011558 -0.003201737 -0.001863802 3 1 -0.001019398 -0.000015568 -0.003703144 4 1 -0.005786569 -0.002672553 -0.004606784 5 6 0.012800830 0.007973347 -0.013756241 6 1 -0.001021441 -0.000015931 0.003704806 7 1 -0.001000212 -0.003202229 0.001867422 8 1 -0.005782158 -0.002679027 0.004614675 9 6 0.012856411 -0.015853393 -0.000015064 10 1 -0.001023599 0.003214569 -0.001836282 11 1 -0.001020594 0.003212654 0.001841343 12 1 -0.005801961 0.005317913 0.000007238 13 16 -0.015009768 -0.000040239 0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.015853393 RMS 0.006697372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006230005 RMS 0.003399297 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 1.0984D+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 0.05987 0.09319 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14565 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.16495 Eigenvalues --- 0.17571 0.31908 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37401 Eigenvalues --- 0.38661 0.87536 0.87536 RFO step: Lambda=-2.66380885D-03 EMin= 4.73556244D-02 Quartic linear search produced a step of 0.48815. Iteration 1 RMS(Cart)= 0.04924185 RMS(Int)= 0.00275906 Iteration 2 RMS(Cart)= 0.00307882 RMS(Int)= 0.00135904 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00135904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07258 -0.00268 0.00185 -0.00851 -0.00666 2.06592 R2 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R3 2.08273 -0.00596 -0.00573 -0.01352 -0.01925 2.06348 R4 3.38721 0.00573 0.05533 0.00017 0.05550 3.44271 R5 2.07258 -0.00268 0.00186 -0.00851 -0.00665 2.06593 R6 2.07257 -0.00268 0.00184 -0.00850 -0.00666 2.06591 R7 2.08274 -0.00596 -0.00573 -0.01354 -0.01927 2.06348 R8 3.38723 0.00573 0.05533 0.00017 0.05550 3.44273 R9 2.07257 -0.00268 0.00186 -0.00851 -0.00665 2.06592 R10 2.07257 -0.00268 0.00185 -0.00851 -0.00665 2.06592 R11 2.08276 -0.00596 -0.00573 -0.01355 -0.01928 2.06348 R12 3.38727 0.00573 0.05534 0.00015 0.05549 3.44276 A1 1.88879 0.00207 0.01233 0.00482 0.01573 1.90453 A2 1.90161 0.00433 0.01845 0.02026 0.03819 1.93980 A3 1.88531 -0.00210 -0.02615 0.00442 -0.02260 1.86271 A4 1.90164 0.00433 0.01846 0.02022 0.03816 1.93980 A5 1.88534 -0.00210 -0.02615 0.00436 -0.02267 1.86267 A6 1.99840 -0.00623 0.00491 -0.05189 -0.04748 1.95093 A7 1.88880 0.00208 0.01233 0.00483 0.01574 1.90454 A8 1.90155 0.00433 0.01843 0.02031 0.03822 1.93977 A9 1.88534 -0.00210 -0.02613 0.00435 -0.02266 1.86268 A10 1.90167 0.00433 0.01848 0.02019 0.03815 1.93982 A11 1.88532 -0.00210 -0.02616 0.00440 -0.02263 1.86268 A12 1.99842 -0.00623 0.00491 -0.05189 -0.04749 1.95093 A13 1.88881 0.00208 0.01233 0.00483 0.01574 1.90455 A14 1.90158 0.00433 0.01844 0.02027 0.03820 1.93978 A15 1.88531 -0.00210 -0.02614 0.00438 -0.02264 1.86266 A16 1.90161 0.00433 0.01845 0.02025 0.03819 1.93980 A17 1.88532 -0.00210 -0.02615 0.00436 -0.02266 1.86266 A18 1.99846 -0.00623 0.00492 -0.05190 -0.04748 1.95098 A19 1.85195 -0.00187 -0.02499 -0.01753 -0.04717 1.80479 A20 1.85194 -0.00187 -0.02502 -0.01746 -0.04712 1.80481 A21 1.85189 -0.00186 -0.02506 -0.01737 -0.04707 1.80482 D1 1.13947 0.00175 0.03514 0.01219 0.04602 1.18549 D2 3.10433 -0.00197 -0.01933 -0.02253 -0.04138 3.06296 D3 -3.10437 0.00197 0.01933 0.02251 0.04136 -3.06301 D4 -1.13950 -0.00175 -0.03513 -0.01221 -0.04604 -1.18554 D5 -0.98242 0.00185 0.02724 0.01730 0.04364 -0.93878 D6 0.98245 -0.00186 -0.02723 -0.01742 -0.04375 0.93869 D7 3.10266 -0.00197 -0.01925 -0.02245 -0.04122 3.06143 D8 1.13776 0.00175 0.03519 0.01233 0.04621 1.18397 D9 -1.14117 -0.00175 -0.03505 -0.01213 -0.04588 -1.18706 D10 -3.10607 0.00198 0.01939 0.02265 0.04155 -3.06452 D11 0.98081 -0.00186 -0.02713 -0.01735 -0.04359 0.93722 D12 -0.98409 0.00186 0.02731 0.01743 0.04385 -0.94024 D13 1.13922 0.00175 0.03511 0.01224 0.04605 1.18527 D14 3.10413 -0.00197 -0.01931 -0.02259 -0.04141 3.06272 D15 -3.10461 0.00197 0.01932 0.02254 0.04138 -3.06323 D16 -1.13970 -0.00175 -0.03510 -0.01229 -0.04609 -1.18578 D17 -0.98267 0.00186 0.02722 0.01737 0.04370 -0.93897 D18 0.98224 -0.00186 -0.02720 -0.01746 -0.04377 0.93847 Item Value Threshold Converged? Maximum Force 0.006230 0.000015 NO RMS Force 0.003399 0.000010 NO Maximum Displacement 0.189250 0.000060 NO RMS Displacement 0.051155 0.000040 NO Predicted change in Energy=-2.526760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672089 -0.871987 0.495344 2 1 0 0.304740 0.157676 0.499390 3 1 0 0.307974 -1.385624 1.389080 4 1 0 1.762300 -0.900989 0.441072 5 6 0 0.669536 -0.870125 -2.364211 6 1 0 0.305101 -1.383643 -3.257889 7 1 0 0.300900 0.159077 -2.367180 8 1 0 1.759838 -0.897828 -2.311148 9 6 0 0.674818 -3.347560 -0.936035 10 1 0 0.310923 -3.866374 -0.045205 11 1 0 0.308914 -3.865410 -1.826602 12 1 0 1.764932 -3.284319 -0.937220 13 16 0 -0.098086 -1.697806 -0.934278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093237 1.781386 0.000000 4 H 1.091946 1.802403 1.802402 0.000000 5 C 2.859557 3.064256 3.805741 3.010764 0.000000 6 H 3.805685 4.061135 4.646971 4.004835 1.093240 7 H 3.065113 2.866573 4.061483 3.338520 1.093233 8 H 3.010027 3.336244 4.004689 2.752223 1.091944 9 C 2.859601 3.805796 3.064299 3.010772 2.859615 10 H 3.064146 4.060739 2.865536 3.337134 3.805772 11 H 3.805774 4.647093 4.060782 4.005305 3.064442 12 H 3.010963 4.005414 3.337580 2.753173 3.010736 13 S 1.821803 2.379178 2.379146 2.446946 1.821815 6 7 8 9 10 6 H 0.000000 7 H 1.781395 0.000000 8 H 1.802387 1.802412 0.000000 9 C 3.063440 3.805850 3.011543 0.000000 10 H 4.060213 4.647142 4.005760 1.093237 0.000000 11 H 2.864920 4.060638 3.338638 1.093235 1.781399 12 H 3.336043 4.005641 2.753732 1.091947 1.802393 13 S 2.379165 2.379163 2.446961 1.821832 2.379165 11 12 13 11 H 0.000000 12 H 1.802402 0.000000 13 S 2.379159 2.447013 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 -0.696179 -1.497014 0.261568 2 1 0 -1.722153 -1.590922 -0.104120 3 1 0 -0.106880 -2.342074 -0.104173 4 1 0 -0.670199 -1.441225 1.351779 5 6 0 -0.948402 1.351398 0.261568 6 1 0 -0.515717 2.286877 -0.102900 7 1 0 -1.974533 1.264519 -0.105401 8 1 0 -0.914319 1.300150 1.351776 9 6 0 1.644566 0.145615 0.261571 10 1 0 2.238768 -0.696098 -0.103956 11 1 0 2.081837 1.078375 -0.104375 12 1 0 1.583305 0.140444 1.351787 13 16 0 -0.000001 -0.000003 -0.508666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8985996 5.8984172 3.6357033 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 185.7227322806 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827047 -0.000001 0.000004 -0.562133 Ang= -68.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683111132 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 -0.001555192 0.000834831 0.001453227 2 1 0.000775750 -0.000732164 0.000216320 3 1 0.000773852 0.000558812 -0.000525370 4 1 -0.000589171 -0.000637160 -0.001096043 5 6 -0.001556468 0.000825126 -0.001445232 6 1 0.000770596 0.000562054 0.000526139 7 1 0.000779123 -0.000729497 -0.000217601 8 1 -0.000583802 -0.000636416 0.001094493 9 6 -0.001544538 -0.001657210 0.000004877 10 1 0.000772168 0.000175828 -0.000746517 11 1 0.000775182 0.000175743 0.000745214 12 1 -0.000594625 0.001271322 0.000003341 13 16 0.001777126 -0.000011269 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777126 RMS 0.000901487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422495 RMS 0.000825350 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= -2.98D-03 DEPred=-2.53D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 7.9980D-01 Trust test= 1.18D+00 RLast= 2.67D-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 0.05320 0.09634 Eigenvalues --- 0.09634 0.09634 0.10116 0.10116 0.10196 Eigenvalues --- 0.14559 0.15689 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17987 0.32221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38383 0.87536 0.87536 RFO step: Lambda=-1.89366228D-04 EMin= 4.73551229D-02 Quartic linear search produced a step of 0.10825. Iteration 1 RMS(Cart)= 0.01526002 RMS(Int)= 0.00019431 Iteration 2 RMS(Cart)= 0.00016863 RMS(Int)= 0.00010668 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R2 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R3 2.06348 -0.00052 -0.00208 -0.00013 -0.00221 2.06127 R4 3.44271 -0.00020 0.00601 -0.00199 0.00402 3.44673 R5 2.06593 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R6 2.06591 -0.00095 -0.00072 -0.00209 -0.00281 2.06310 R7 2.06348 -0.00051 -0.00209 -0.00012 -0.00221 2.06127 R8 3.44273 -0.00021 0.00601 -0.00200 0.00401 3.44674 R9 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R10 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06310 R11 2.06348 -0.00052 -0.00209 -0.00014 -0.00223 2.06126 R12 3.44276 -0.00022 0.00601 -0.00202 0.00399 3.44676 A1 1.90453 -0.00013 0.00170 0.00086 0.00248 1.90701 A2 1.93980 0.00027 0.00413 -0.00152 0.00255 1.94235 A3 1.86271 0.00104 -0.00245 0.00808 0.00557 1.86828 A4 1.93980 0.00027 0.00413 -0.00155 0.00252 1.94232 A5 1.86267 0.00104 -0.00245 0.00811 0.00558 1.86826 A6 1.95093 -0.00242 -0.00514 -0.01308 -0.01828 1.93265 A7 1.90454 -0.00013 0.00170 0.00084 0.00247 1.90701 A8 1.93977 0.00027 0.00414 -0.00153 0.00254 1.94231 A9 1.86268 0.00104 -0.00245 0.00808 0.00556 1.86824 A10 1.93982 0.00027 0.00413 -0.00154 0.00253 1.94235 A11 1.86268 0.00104 -0.00245 0.00807 0.00556 1.86824 A12 1.95093 -0.00241 -0.00514 -0.01302 -0.01823 1.93271 A13 1.90455 -0.00013 0.00170 0.00083 0.00246 1.90701 A14 1.93978 0.00027 0.00413 -0.00152 0.00255 1.94233 A15 1.86266 0.00104 -0.00245 0.00811 0.00559 1.86825 A16 1.93980 0.00027 0.00413 -0.00151 0.00256 1.94236 A17 1.86266 0.00104 -0.00245 0.00811 0.00559 1.86824 A18 1.95098 -0.00242 -0.00514 -0.01311 -0.01831 1.93267 A19 1.80479 -0.00031 -0.00511 -0.00194 -0.00741 1.79737 A20 1.80481 -0.00032 -0.00510 -0.00203 -0.00750 1.79732 A21 1.80482 -0.00031 -0.00510 -0.00197 -0.00743 1.79739 D1 1.18549 -0.00016 0.00498 -0.00275 0.00215 1.18764 D2 3.06296 -0.00071 -0.00448 -0.00617 -0.01058 3.05237 D3 -3.06301 0.00070 0.00448 0.00611 0.01053 -3.05248 D4 -1.18554 0.00016 -0.00498 0.00270 -0.00221 -1.18775 D5 -0.93878 0.00027 0.00472 0.00167 0.00632 -0.93245 D6 0.93869 -0.00027 -0.00474 -0.00175 -0.00641 0.93229 D7 3.06143 -0.00070 -0.00446 -0.00606 -0.01046 3.05097 D8 1.18397 -0.00015 0.00500 -0.00260 0.00232 1.18629 D9 -1.18706 0.00016 -0.00497 0.00276 -0.00212 -1.18918 D10 -3.06452 0.00071 0.00450 0.00623 0.01066 -3.05386 D11 0.93722 -0.00027 -0.00472 -0.00165 -0.00630 0.93092 D12 -0.94024 0.00028 0.00475 0.00181 0.00648 -0.93376 D13 1.18527 -0.00016 0.00498 -0.00271 0.00220 1.18747 D14 3.06272 -0.00070 -0.00448 -0.00610 -0.01052 3.05219 D15 -3.06323 0.00070 0.00448 0.00613 0.01055 -3.05268 D16 -1.18578 0.00016 -0.00499 0.00274 -0.00217 -1.18795 D17 -0.93897 0.00027 0.00473 0.00172 0.00638 -0.93259 D18 0.93847 -0.00027 -0.00474 -0.00168 -0.00634 0.93213 Item Value Threshold Converged? Maximum Force 0.002422 0.000015 NO RMS Force 0.000825 0.000010 NO Maximum Displacement 0.056053 0.000060 NO RMS Displacement 0.015307 0.000040 NO Predicted change in Energy=-1.242958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668818 -0.873495 0.492796 2 1 0 0.311952 0.158247 0.501236 3 1 0 0.315113 -1.384315 1.390499 4 1 0 1.756025 -0.915864 0.415477 5 6 0 0.666277 -0.871611 -2.361693 6 1 0 0.312180 -1.382255 -3.259344 7 1 0 0.308133 0.159695 -2.369028 8 1 0 1.753623 -0.912696 -2.285643 9 6 0 0.671570 -3.344593 -0.935999 10 1 0 0.318100 -3.868238 -0.045621 11 1 0 0.316160 -3.867307 -1.826149 12 1 0 1.758626 -3.254657 -0.937122 13 16 0 -0.112599 -1.697823 -0.934294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091749 0.000000 3 H 1.091749 1.780533 0.000000 4 H 1.090776 1.801781 1.801761 0.000000 5 C 2.854491 3.063089 3.803305 2.983652 0.000000 6 H 3.803233 4.063879 4.649845 3.975741 1.091751 7 H 3.063921 2.870267 4.064242 3.317632 1.091747 8 H 2.982962 3.315423 3.975645 2.701122 1.090777 9 C 2.854433 3.803269 3.063061 2.983496 2.854517 10 H 3.062904 4.063456 2.869202 3.316135 3.803313 11 H 3.803260 4.649928 4.063506 3.976068 3.063264 12 H 2.983669 3.976135 3.316584 2.701755 2.983545 13 S 1.823928 2.384531 2.384510 2.434152 1.823936 6 7 8 9 10 6 H 0.000000 7 H 1.780531 0.000000 8 H 1.801760 1.801782 0.000000 9 C 3.062329 3.803379 2.984375 0.000000 10 H 4.063024 4.650007 3.976638 1.091751 0.000000 11 H 2.868719 4.063438 3.317705 1.091748 1.780530 12 H 3.315239 3.976441 2.702465 1.090770 1.801768 13 S 2.384508 2.384503 2.434205 1.823944 2.384521 11 12 13 11 H 0.000000 12 H 1.801782 0.000000 13 S 2.384513 2.434177 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 0.708263 -1.488065 0.264500 2 1 0 0.128972 -2.342569 -0.090692 3 1 0 1.736695 -1.577374 -0.090842 4 1 0 0.670465 -1.408390 1.351705 5 6 0 -1.642863 0.130676 0.264521 6 1 0 -2.092616 1.060321 -0.089603 7 1 0 -2.234896 -0.714515 -0.091935 8 1 0 -1.555123 0.122238 1.351730 9 6 0 0.934631 1.357378 0.264507 10 1 0 1.964313 1.282786 -0.090613 11 1 0 0.497903 2.292700 -0.090956 12 1 0 0.884464 1.284877 1.351708 13 16 0 -0.000023 0.000000 -0.516979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8978838 5.8975664 3.6511232 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 185.7867185091 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= 4.36D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904857 -0.000002 -0.000007 -0.425715 Ang= -50.39 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683256528 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001146621 -0.000205631 -0.000350538 2 1 0.000378355 0.000038272 -0.000029652 3 1 0.000375923 -0.000042345 0.000018875 4 1 0.000294687 -0.000003752 -0.000020114 5 6 -0.001143740 -0.000214311 0.000360928 6 1 0.000374930 -0.000038419 -0.000019131 7 1 0.000380105 0.000041253 0.000028061 8 1 0.000288053 -0.000010262 0.000018471 9 6 -0.001149104 0.000415607 0.000002660 10 1 0.000377362 0.000006978 0.000045654 11 1 0.000379490 0.000005895 -0.000048356 12 1 0.000290600 0.000014806 0.000002945 13 16 0.000299961 -0.000008090 -0.000009803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149104 RMS 0.000381367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448151 RMS 0.000234292 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= -1.45D-04 DEPred=-1.24D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.4270D+00 1.4886D-01 Trust test= 1.17D+00 RLast= 4.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04725 0.04736 0.04736 0.04751 0.09221 Eigenvalues --- 0.09717 0.09718 0.09718 0.10086 0.10086 Eigenvalues --- 0.15572 0.15572 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16251 Eigenvalues --- 0.17060 0.32465 0.37109 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39086 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.08355501D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20877 -0.20877 Iteration 1 RMS(Cart)= 0.00517283 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06257 R2 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R3 2.06127 0.00030 -0.00046 0.00108 0.00062 2.06188 R4 3.44673 -0.00044 0.00084 -0.00171 -0.00087 3.44585 R5 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R6 2.06310 -0.00009 -0.00059 0.00006 -0.00052 2.06258 R7 2.06127 0.00029 -0.00046 0.00106 0.00059 2.06186 R8 3.44674 -0.00045 0.00084 -0.00173 -0.00089 3.44585 R9 2.06311 -0.00009 -0.00059 0.00005 -0.00053 2.06258 R10 2.06310 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R11 2.06126 0.00029 -0.00046 0.00107 0.00060 2.06186 R12 3.44676 -0.00044 0.00083 -0.00172 -0.00088 3.44587 A1 1.90701 0.00007 0.00052 0.00155 0.00205 1.90907 A2 1.94235 -0.00022 0.00053 -0.00233 -0.00180 1.94055 A3 1.86828 0.00031 0.00116 0.00144 0.00260 1.87088 A4 1.94232 -0.00022 0.00053 -0.00227 -0.00174 1.94058 A5 1.86826 0.00031 0.00117 0.00147 0.00263 1.87089 A6 1.93265 -0.00020 -0.00382 0.00044 -0.00337 1.92927 A7 1.90701 0.00007 0.00052 0.00154 0.00204 1.90904 A8 1.94231 -0.00022 0.00053 -0.00228 -0.00175 1.94056 A9 1.86824 0.00031 0.00116 0.00148 0.00263 1.87088 A10 1.94235 -0.00022 0.00053 -0.00231 -0.00178 1.94057 A11 1.86824 0.00031 0.00116 0.00147 0.00262 1.87086 A12 1.93271 -0.00021 -0.00381 0.00040 -0.00340 1.92931 A13 1.90701 0.00007 0.00051 0.00156 0.00205 1.90906 A14 1.94233 -0.00022 0.00053 -0.00233 -0.00180 1.94053 A15 1.86825 0.00031 0.00117 0.00144 0.00260 1.87085 A16 1.94236 -0.00022 0.00053 -0.00232 -0.00179 1.94057 A17 1.86824 0.00031 0.00117 0.00146 0.00262 1.87087 A18 1.93267 -0.00020 -0.00382 0.00050 -0.00333 1.92934 A19 1.79737 -0.00018 -0.00155 -0.00161 -0.00318 1.79419 A20 1.79732 -0.00017 -0.00157 -0.00152 -0.00311 1.79421 A21 1.79739 -0.00016 -0.00155 -0.00152 -0.00309 1.79429 D1 1.18764 -0.00005 0.00045 -0.00031 0.00013 1.18776 D2 3.05237 -0.00034 -0.00221 -0.00291 -0.00512 3.04725 D3 -3.05248 0.00034 0.00220 0.00295 0.00515 -3.04733 D4 -1.18775 0.00005 -0.00046 0.00035 -0.00010 -1.18784 D5 -0.93245 0.00015 0.00132 0.00137 0.00269 -0.92977 D6 0.93229 -0.00014 -0.00134 -0.00123 -0.00256 0.92973 D7 3.05097 -0.00033 -0.00218 -0.00287 -0.00506 3.04591 D8 1.18629 -0.00005 0.00048 -0.00027 0.00020 1.18649 D9 -1.18918 0.00005 -0.00044 0.00039 -0.00004 -1.18922 D10 -3.05386 0.00034 0.00223 0.00299 0.00522 -3.04865 D11 0.93092 -0.00014 -0.00132 -0.00126 -0.00257 0.92835 D12 -0.93376 0.00014 0.00135 0.00134 0.00268 -0.93108 D13 1.18747 -0.00005 0.00046 -0.00026 0.00018 1.18765 D14 3.05219 -0.00034 -0.00220 -0.00293 -0.00513 3.04707 D15 -3.05268 0.00034 0.00220 0.00300 0.00520 -3.04748 D16 -1.18795 0.00005 -0.00045 0.00033 -0.00011 -1.18807 D17 -0.93259 0.00015 0.00133 0.00138 0.00271 -0.92989 D18 0.93213 -0.00014 -0.00132 -0.00129 -0.00260 0.92953 Item Value Threshold Converged? Maximum Force 0.000448 0.000015 NO RMS Force 0.000234 0.000010 NO Maximum Displacement 0.016857 0.000060 NO RMS Displacement 0.005183 0.000040 NO Predicted change in Energy=-1.292947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666859 -0.874721 0.490621 2 1 0 0.314996 0.158426 0.500642 3 1 0 0.318248 -1.384833 1.390377 4 1 0 1.753844 -0.920280 0.407588 5 6 0 0.664316 -0.872839 -2.359525 6 1 0 0.315238 -1.382705 -3.259239 7 1 0 0.311255 0.159913 -2.368419 8 1 0 1.751436 -0.917232 -2.277798 9 6 0 0.669606 -3.342162 -0.935989 10 1 0 0.321144 -3.867897 -0.045214 11 1 0 0.319284 -3.866974 -1.826579 12 1 0 1.756425 -3.245737 -0.937050 13 16 0 -0.118673 -1.697874 -0.934297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091468 0.000000 3 H 1.091470 1.781373 0.000000 4 H 1.091103 1.800708 1.800728 0.000000 5 C 2.850147 3.060406 3.800482 2.974262 0.000000 6 H 3.800412 4.063471 4.649618 3.965986 1.091470 7 H 3.061214 2.869064 4.063845 3.309697 1.091470 8 H 2.973593 3.307587 3.965878 2.685389 1.091092 9 C 2.850173 3.800497 3.060485 2.974270 2.850270 10 H 3.060350 4.063161 2.868194 3.308490 3.800550 11 H 3.800500 4.649712 4.063229 3.966418 3.060706 12 H 2.974409 3.966485 3.308811 2.686226 2.974354 13 S 1.823467 2.385995 2.386002 2.431383 1.823466 6 7 8 9 10 6 H 0.000000 7 H 1.781361 0.000000 8 H 1.800711 1.800715 0.000000 9 C 3.059827 3.800631 2.975079 0.000000 10 H 4.062779 4.649799 3.966938 1.091469 0.000000 11 H 2.867773 4.063184 3.309930 1.091469 1.781366 12 H 3.307638 3.966835 2.686925 1.091088 1.800690 13 S 2.385994 2.385983 2.431400 1.823477 2.385982 11 12 13 11 H 0.000000 12 H 1.800714 0.000000 13 S 2.385994 2.431435 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 -0.143844 -1.639238 0.265330 2 1 0 -1.077006 -2.084067 -0.084866 3 1 0 0.697545 -2.239819 -0.084919 4 1 0 -0.135549 -1.544882 1.352314 5 6 0 -1.347764 0.944153 0.265360 6 1 0 -1.265628 1.975024 -0.083733 7 1 0 -2.288549 0.516643 -0.086017 8 1 0 -1.271029 0.888633 1.352333 9 6 0 1.491598 0.695032 0.265362 10 1 0 2.343363 0.109185 -0.084755 11 1 0 1.591131 1.723933 -0.085007 12 1 0 1.405735 0.655176 1.352336 13 16 0 0.000003 0.000031 -0.520250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9028882 5.9024253 3.6612562 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 185.8762004147 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964865 -0.000006 0.000003 0.262747 Ang= -30.47 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683272901 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 -0.000386149 -0.000210377 -0.000361164 2 1 0.000105944 0.000115078 -0.000030169 3 1 0.000107731 -0.000082131 0.000083901 4 1 0.000152494 0.000045772 0.000087560 5 6 -0.000391472 -0.000211441 0.000354172 6 1 0.000105703 -0.000082149 -0.000084093 7 1 0.000109345 0.000114980 0.000035276 8 1 0.000154932 0.000043084 -0.000091228 9 6 -0.000393557 0.000408663 -0.000004707 10 1 0.000105299 -0.000029439 0.000114974 11 1 0.000107786 -0.000030175 -0.000115363 12 1 0.000167995 -0.000092129 0.000003777 13 16 0.000053950 0.000010267 0.000007061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408663 RMS 0.000177540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240867 RMS 0.000101095 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.64D-05 DEPred=-1.29D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.4270D+00 5.5465D-02 Trust test= 1.27D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04404 0.04736 0.04736 0.04747 0.07860 Eigenvalues --- 0.09732 0.09732 0.09732 0.10066 0.10066 Eigenvalues --- 0.14485 0.15523 0.15529 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18822 0.31360 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37794 Eigenvalues --- 0.38997 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.42337027D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68067 -0.82804 0.14737 Iteration 1 RMS(Cart)= 0.00148962 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 0.00007 0.00005 0.00016 0.00021 2.06278 R2 2.06258 0.00007 0.00006 0.00015 0.00020 2.06278 R3 2.06188 0.00014 0.00075 -0.00020 0.00055 2.06243 R4 3.44585 -0.00024 -0.00119 -0.00025 -0.00144 3.44441 R5 2.06258 0.00007 0.00005 0.00015 0.00021 2.06278 R6 2.06258 0.00007 0.00006 0.00015 0.00020 2.06278 R7 2.06186 0.00015 0.00073 -0.00017 0.00056 2.06243 R8 3.44585 -0.00024 -0.00120 -0.00024 -0.00143 3.44442 R9 2.06258 0.00007 0.00005 0.00016 0.00021 2.06278 R10 2.06258 0.00007 0.00005 0.00015 0.00021 2.06278 R11 2.06186 0.00016 0.00074 -0.00012 0.00062 2.06248 R12 3.44587 -0.00024 -0.00119 -0.00024 -0.00143 3.44444 A1 1.90907 0.00004 0.00103 -0.00006 0.00098 1.91004 A2 1.94055 -0.00013 -0.00160 0.00003 -0.00157 1.93897 A3 1.87088 0.00006 0.00095 0.00008 0.00103 1.87191 A4 1.94058 -0.00013 -0.00156 -0.00008 -0.00163 1.93894 A5 1.87089 0.00006 0.00097 0.00006 0.00103 1.87191 A6 1.92927 0.00010 0.00040 -0.00003 0.00037 1.92964 A7 1.90904 0.00004 0.00102 -0.00001 0.00102 1.91006 A8 1.94056 -0.00013 -0.00156 -0.00009 -0.00165 1.93891 A9 1.87088 0.00006 0.00097 0.00006 0.00103 1.87191 A10 1.94057 -0.00013 -0.00158 0.00000 -0.00159 1.93898 A11 1.87086 0.00006 0.00097 0.00004 0.00101 1.87187 A12 1.92931 0.00011 0.00037 0.00001 0.00038 1.92969 A13 1.90906 0.00004 0.00103 -0.00002 0.00102 1.91007 A14 1.94053 -0.00013 -0.00160 0.00000 -0.00160 1.93894 A15 1.87085 0.00006 0.00095 0.00006 0.00100 1.87186 A16 1.94057 -0.00013 -0.00159 0.00002 -0.00157 1.93901 A17 1.87087 0.00007 0.00096 0.00011 0.00107 1.87194 A18 1.92934 0.00010 0.00043 -0.00016 0.00027 1.92961 A19 1.79419 -0.00004 -0.00107 0.00026 -0.00081 1.79339 A20 1.79421 -0.00006 -0.00101 -0.00003 -0.00103 1.79318 A21 1.79429 -0.00006 -0.00101 -0.00006 -0.00106 1.79324 D1 1.18776 -0.00001 -0.00023 -0.00006 -0.00029 1.18748 D2 3.04725 -0.00011 -0.00192 -0.00005 -0.00197 3.04528 D3 -3.04733 0.00011 0.00195 -0.00005 0.00190 -3.04543 D4 -1.18784 0.00001 0.00026 -0.00004 0.00021 -1.18763 D5 -0.92977 0.00005 0.00090 -0.00013 0.00077 -0.92900 D6 0.92973 -0.00005 -0.00080 -0.00012 -0.00092 0.92881 D7 3.04591 -0.00010 -0.00190 0.00012 -0.00179 3.04413 D8 1.18649 0.00000 -0.00021 0.00009 -0.00012 1.18637 D9 -1.18922 0.00001 0.00028 0.00016 0.00044 -1.18878 D10 -3.04865 0.00011 0.00198 0.00013 0.00211 -3.04654 D11 0.92835 -0.00004 -0.00082 0.00018 -0.00064 0.92771 D12 -0.93108 0.00005 0.00087 0.00015 0.00103 -0.93005 D13 1.18765 -0.00002 -0.00020 -0.00011 -0.00031 1.18734 D14 3.04707 -0.00010 -0.00194 0.00014 -0.00180 3.04526 D15 -3.04748 0.00010 0.00199 -0.00005 0.00193 -3.04555 D16 -1.18807 0.00002 0.00024 0.00020 0.00044 -1.18763 D17 -0.92989 0.00004 0.00090 -0.00005 0.00085 -0.92903 D18 0.92953 -0.00004 -0.00084 0.00020 -0.00064 0.92888 Item Value Threshold Converged? Maximum Force 0.000241 0.000015 NO RMS Force 0.000101 0.000010 NO Maximum Displacement 0.003890 0.000060 NO RMS Displacement 0.001491 0.000040 NO Predicted change in Energy=-2.109627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665982 -0.875420 0.489565 2 1 0 0.316077 0.158503 0.500119 3 1 0 0.319174 -1.385489 1.390174 4 1 0 1.753215 -0.921334 0.406173 5 6 0 0.663435 -0.873566 -2.358476 6 1 0 0.316062 -1.383327 -3.259042 7 1 0 0.312440 0.159998 -2.367809 8 1 0 1.750815 -0.918420 -2.276475 9 6 0 0.668787 -3.340740 -0.935997 10 1 0 0.322192 -3.867288 -0.044839 11 1 0 0.320453 -3.866361 -1.827024 12 1 0 1.755880 -3.243678 -0.936964 13 16 0 -0.120530 -1.697792 -0.934287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091578 0.000000 3 H 1.091578 1.782166 0.000000 4 H 1.091392 1.800066 1.800047 0.000000 5 C 2.848042 3.058985 3.799072 2.972068 0.000000 6 H 3.799008 4.063069 4.649217 3.963918 1.091578 7 H 3.059685 2.867931 4.063374 3.307581 1.091577 8 H 2.971479 3.305709 3.963844 2.682651 1.091390 9 C 2.847813 3.798887 3.058808 2.971689 2.847880 10 H 3.058602 4.062513 2.866809 3.306037 3.798912 11 H 3.798908 4.649209 4.062646 3.963983 3.058905 12 H 2.971785 3.963973 3.306443 2.682780 2.971794 13 S 1.822705 2.386207 2.386209 2.431182 1.822707 6 7 8 9 10 6 H 0.000000 7 H 1.782179 0.000000 8 H 1.800025 1.800069 0.000000 9 C 3.058172 3.798979 2.972424 0.000000 10 H 4.062167 4.649228 3.964465 1.091579 0.000000 11 H 2.866383 4.062521 3.307310 1.091578 1.782186 12 H 3.305454 3.964322 2.683494 1.091418 1.800066 13 S 2.386207 2.386175 2.431218 1.822718 2.386175 11 12 13 11 H 0.000000 12 H 1.800108 0.000000 13 S 2.386239 2.431190 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 1.298280 -1.008974 0.265448 2 1 0 1.166354 -2.035088 -0.082734 3 1 0 2.260014 -0.627953 -0.083024 4 1 0 1.223202 -0.950374 1.352677 5 6 0 -1.523033 -0.619691 0.265465 6 1 0 -2.345450 0.008381 -0.081951 7 1 0 -1.674610 -1.642719 -0.083790 8 1 0 -1.434431 -0.584854 1.352694 9 6 0 0.224789 1.628762 0.265405 10 1 0 1.179425 2.027404 -0.082873 11 1 0 -0.586003 2.271232 -0.083007 12 1 0 0.211720 1.534422 1.352659 13 16 0 -0.000027 -0.000064 -0.521160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072215 5.9063355 3.6661113 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 185.9350917602 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878159 0.000024 -0.000015 -0.478369 Ang= 57.16 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274142 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 0.000009158 -0.000001085 -0.000026399 2 1 -0.000003522 0.000001737 0.000001434 3 1 -0.000008620 -0.000001771 -0.000000792 4 1 -0.000005963 -0.000002490 -0.000000919 5 6 0.000008757 0.000002518 0.000026600 6 1 -0.000013045 0.000002282 -0.000002172 7 1 -0.000000737 0.000002994 -0.000002193 8 1 -0.000000778 -0.000008063 0.000004388 9 6 0.000022256 0.000038390 0.000000447 10 1 -0.000004077 -0.000005082 -0.000001549 11 1 -0.000002978 0.000000165 0.000000450 12 1 -0.000017196 -0.000003053 -0.000003667 13 16 0.000016746 -0.000026542 0.000004371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038390 RMS 0.000011697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028892 RMS 0.000008491 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= -1.24D-06 DEPred=-2.11D-06 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 1.4270D+00 2.3664D-02 Trust test= 5.88D-01 RLast= 7.89D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04438 0.04736 0.04736 0.04794 0.07951 Eigenvalues --- 0.09729 0.09730 0.09732 0.10056 0.10057 Eigenvalues --- 0.13524 0.15514 0.15527 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.17908 0.30387 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37294 Eigenvalues --- 0.38734 0.87536 0.87537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01584 -0.01828 0.00347 -0.00103 Iteration 1 RMS(Cart)= 0.00009872 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06278 0.00000 0.00000 0.00000 0.00001 2.06279 R3 2.06243 -0.00001 0.00000 -0.00001 -0.00001 2.06243 R4 3.44441 -0.00003 -0.00002 -0.00007 -0.00009 3.44433 R5 2.06278 0.00001 0.00000 0.00001 0.00001 2.06280 R6 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R7 2.06243 0.00000 0.00001 0.00000 0.00001 2.06244 R8 3.44442 -0.00002 -0.00002 -0.00007 -0.00008 3.44433 R9 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R10 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R11 2.06248 -0.00002 0.00001 -0.00005 -0.00004 2.06244 R12 3.44444 -0.00003 -0.00002 -0.00007 -0.00009 3.44435 A1 1.91004 0.00000 0.00001 -0.00002 -0.00001 1.91003 A2 1.93897 0.00000 -0.00002 0.00002 0.00000 1.93897 A3 1.87191 0.00000 0.00002 0.00001 0.00002 1.87193 A4 1.93894 0.00001 -0.00002 0.00004 0.00002 1.93896 A5 1.87191 -0.00001 0.00002 -0.00005 -0.00004 1.87188 A6 1.92964 0.00000 0.00000 0.00001 0.00000 1.92965 A7 1.91006 0.00000 0.00001 -0.00004 -0.00003 1.91003 A8 1.93891 0.00001 -0.00002 0.00004 0.00002 1.93893 A9 1.87191 -0.00001 0.00002 -0.00005 -0.00003 1.87188 A10 1.93898 0.00001 -0.00002 0.00004 0.00002 1.93900 A11 1.87187 0.00001 0.00002 0.00005 0.00007 1.87194 A12 1.92969 -0.00001 0.00000 -0.00005 -0.00005 1.92964 A13 1.91007 0.00000 0.00001 -0.00005 -0.00003 1.91004 A14 1.93894 0.00000 -0.00002 0.00002 0.00000 1.93894 A15 1.87186 0.00000 0.00002 0.00002 0.00004 1.87189 A16 1.93901 0.00000 -0.00002 -0.00001 -0.00003 1.93898 A17 1.87194 0.00000 0.00002 -0.00003 -0.00001 1.87192 A18 1.92961 0.00000 -0.00001 0.00004 0.00004 1.92965 A19 1.79339 -0.00001 -0.00001 -0.00008 -0.00009 1.79330 A20 1.79318 0.00001 -0.00002 0.00005 0.00003 1.79321 A21 1.79324 0.00000 -0.00002 -0.00003 -0.00005 1.79319 D1 1.18748 0.00000 0.00000 0.00001 0.00001 1.18749 D2 3.04528 0.00000 -0.00003 -0.00003 -0.00006 3.04522 D3 -3.04543 0.00000 0.00003 -0.00004 -0.00001 -3.04544 D4 -1.18763 -0.00001 0.00000 -0.00008 -0.00008 -1.18771 D5 -0.92900 0.00000 0.00001 -0.00002 -0.00001 -0.92901 D6 0.92881 -0.00001 -0.00001 -0.00006 -0.00008 0.92873 D7 3.04413 0.00001 -0.00003 0.00013 0.00010 3.04423 D8 1.18637 0.00000 0.00000 0.00011 0.00011 1.18648 D9 -1.18878 0.00000 0.00000 0.00008 0.00009 -1.18869 D10 -3.04654 0.00000 0.00003 0.00007 0.00010 -3.04644 D11 0.92771 0.00001 -0.00001 0.00013 0.00012 0.92783 D12 -0.93005 0.00001 0.00002 0.00011 0.00013 -0.92992 D13 1.18734 0.00001 0.00000 0.00007 0.00007 1.18741 D14 3.04526 0.00000 -0.00003 -0.00001 -0.00003 3.04523 D15 -3.04555 0.00000 0.00003 0.00001 0.00004 -3.04550 D16 -1.18763 -0.00001 0.00000 -0.00006 -0.00006 -1.18769 D17 -0.92903 0.00000 0.00001 0.00001 0.00003 -0.92901 D18 0.92888 -0.00001 -0.00001 -0.00007 -0.00008 0.92881 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000307 0.000060 NO RMS Displacement 0.000099 0.000040 NO Predicted change in Energy=-9.049945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665964 -0.875398 0.489494 2 1 0 0.316056 0.158530 0.500028 3 1 0 0.319155 -1.385440 1.390121 4 1 0 1.753192 -0.921314 0.406084 5 6 0 0.663431 -0.873599 -2.358372 6 1 0 0.315994 -1.383308 -3.258953 7 1 0 0.312538 0.160004 -2.367713 8 1 0 1.750807 -0.918582 -2.276343 9 6 0 0.668806 -3.340702 -0.936017 10 1 0 0.322258 -3.867323 -0.044877 11 1 0 0.320462 -3.866314 -1.827045 12 1 0 1.755877 -3.243636 -0.937031 13 16 0 -0.120560 -1.697831 -0.934258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091581 1.782167 0.000000 4 H 1.091388 1.800069 1.800056 0.000000 5 C 2.847868 3.058825 3.798909 2.971880 0.000000 6 H 3.798855 4.062905 4.649075 3.963769 1.091586 7 H 3.059509 2.867743 4.063219 3.307368 1.091580 8 H 2.971296 3.305589 3.963653 2.682429 1.091394 9 C 2.847773 3.798853 3.058794 2.971627 2.847758 10 H 3.058644 4.062567 2.866875 3.306041 3.798821 11 H 3.798855 4.649156 4.062621 3.963912 3.058803 12 H 2.971773 3.963957 3.306463 2.682749 2.971653 13 S 1.822659 2.386186 2.386142 2.431140 1.822663 6 7 8 9 10 6 H 0.000000 7 H 1.782170 0.000000 8 H 1.800050 1.800088 0.000000 9 C 3.058088 3.798898 2.972182 0.000000 10 H 4.062099 4.649196 3.964248 1.091583 0.000000 11 H 2.866304 4.062464 3.307095 1.091578 1.782169 12 H 3.305360 3.964195 2.683217 1.091396 1.800052 13 S 2.386150 2.386193 2.431139 1.822671 2.386165 11 12 13 11 H 0.000000 12 H 1.800075 0.000000 13 S 2.386187 2.431160 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 1.475027 -0.726402 0.265462 2 1 0 1.552771 -1.758041 -0.082719 3 1 0 2.340164 -0.159251 -0.083003 4 1 0 1.389641 -0.684144 1.352684 5 6 0 -1.366646 -0.914130 0.265458 6 1 0 -2.298852 -0.464908 -0.082035 7 1 0 -1.308757 -1.946744 -0.083690 8 1 0 -1.286885 -0.862002 1.352685 9 6 0 -0.108394 1.640577 0.265428 10 1 0 0.746192 2.223652 -0.082795 11 1 0 -1.032108 2.106289 -0.083007 12 1 0 -0.102226 1.545536 1.352661 13 16 0 0.000009 -0.000041 -0.521179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072851 5.9068343 3.6663705 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 185.9391885825 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994848 -0.000003 0.000007 -0.101375 Ang= -11.64 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275055 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 0.000003501 0.000000083 -0.000004953 2 1 -0.000003064 -0.000001127 -0.000000110 3 1 -0.000003618 0.000000751 0.000000824 4 1 0.000006393 -0.000004093 -0.000002990 5 6 0.000009234 -0.000004875 0.000008300 6 1 -0.000005721 0.000003478 0.000001185 7 1 -0.000000920 0.000000639 0.000001417 8 1 -0.000008695 0.000005227 0.000000920 9 6 0.000010332 0.000012612 0.000005792 10 1 -0.000004383 -0.000002374 -0.000002075 11 1 -0.000004489 -0.000000793 -0.000000341 12 1 -0.000005792 0.000002811 0.000001412 13 16 0.000007223 -0.000012338 -0.000009380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012612 RMS 0.000005418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013368 RMS 0.000004671 Search for a local minimum. Step number 9 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 9 DE= -9.13D-07 DEPred=-9.05D-09 R= 1.01D+02 Trust test= 1.01D+02 RLast= 3.97D-04 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03876 0.04639 0.04739 0.04884 0.07651 Eigenvalues --- 0.09624 0.09729 0.10008 0.10035 0.10090 Eigenvalues --- 0.11740 0.14273 0.15766 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16959 Eigenvalues --- 0.21595 0.26164 0.36407 0.37018 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37750 Eigenvalues --- 0.40064 0.87468 0.87661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23250 -0.22839 -0.00833 0.00498 -0.00075 Iteration 1 RMS(Cart)= 0.00009650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R2 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R3 2.06243 0.00001 0.00000 0.00002 0.00002 2.06245 R4 3.44433 -0.00001 -0.00002 -0.00005 -0.00007 3.44426 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06244 -0.00001 0.00000 -0.00002 -0.00002 2.06241 R8 3.44433 -0.00001 -0.00002 -0.00005 -0.00007 3.44427 R9 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R10 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06244 -0.00001 -0.00001 -0.00002 -0.00003 2.06241 R12 3.44435 -0.00001 -0.00002 -0.00006 -0.00008 3.44427 A1 1.91003 0.00000 -0.00001 -0.00002 -0.00002 1.91001 A2 1.93897 0.00000 0.00000 0.00003 0.00004 1.93901 A3 1.87193 0.00000 0.00000 -0.00001 -0.00001 1.87192 A4 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A5 1.87188 0.00000 -0.00001 -0.00001 -0.00002 1.87186 A6 1.92965 0.00000 0.00000 -0.00002 -0.00002 1.92963 A7 1.91003 0.00000 -0.00001 -0.00003 -0.00004 1.91000 A8 1.93893 0.00000 0.00001 0.00004 0.00005 1.93899 A9 1.87188 0.00000 -0.00001 -0.00001 -0.00002 1.87186 A10 1.93900 0.00000 0.00001 -0.00002 -0.00002 1.93898 A11 1.87194 0.00000 0.00001 -0.00001 0.00000 1.87194 A12 1.92964 0.00000 -0.00001 0.00002 0.00001 1.92965 A13 1.91004 0.00000 -0.00001 -0.00004 -0.00005 1.90999 A14 1.93894 0.00000 0.00000 0.00002 0.00002 1.93896 A15 1.87189 0.00000 0.00001 0.00001 0.00001 1.87190 A16 1.93898 0.00000 0.00000 0.00003 0.00003 1.93901 A17 1.87192 0.00000 -0.00001 -0.00001 -0.00002 1.87191 A18 1.92965 0.00000 0.00001 0.00000 0.00001 1.92966 A19 1.79330 -0.00001 -0.00002 -0.00008 -0.00010 1.79320 A20 1.79321 -0.00001 0.00001 -0.00004 -0.00003 1.79318 A21 1.79319 0.00001 -0.00001 0.00008 0.00007 1.79327 D1 1.18749 0.00000 0.00000 -0.00005 -0.00005 1.18744 D2 3.04522 0.00000 -0.00001 0.00000 -0.00001 3.04521 D3 -3.04544 -0.00001 -0.00001 -0.00008 -0.00009 -3.04553 D4 -1.18771 0.00000 -0.00002 -0.00003 -0.00005 -1.18775 D5 -0.92901 -0.00001 -0.00001 -0.00007 -0.00007 -0.92908 D6 0.92873 0.00000 -0.00002 -0.00002 -0.00003 0.92870 D7 3.04423 0.00000 0.00003 0.00005 0.00008 3.04430 D8 1.18648 0.00001 0.00003 0.00009 0.00011 1.18659 D9 -1.18869 0.00000 0.00002 0.00001 0.00003 -1.18867 D10 -3.04644 0.00000 0.00002 0.00005 0.00007 -3.04638 D11 0.92783 0.00000 0.00003 -0.00002 0.00002 0.92784 D12 -0.92992 0.00000 0.00003 0.00002 0.00005 -0.92987 D13 1.18741 0.00001 0.00002 0.00009 0.00011 1.18752 D14 3.04523 0.00000 0.00000 0.00002 0.00001 3.04524 D15 -3.04550 0.00000 0.00000 0.00004 0.00005 -3.04546 D16 -1.18769 0.00000 -0.00001 -0.00003 -0.00005 -1.18773 D17 -0.92901 0.00000 0.00000 0.00007 0.00007 -0.92894 D18 0.92881 0.00000 -0.00001 -0.00001 -0.00002 0.92878 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000277 0.000060 NO RMS Displacement 0.000097 0.000040 NO Predicted change in Energy=-4.296797D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665981 -0.875424 0.489387 2 1 0 0.316069 0.158506 0.499881 3 1 0 0.319144 -1.385419 1.390035 4 1 0 1.753215 -0.921381 0.405951 5 6 0 0.663430 -0.873569 -2.358308 6 1 0 0.315965 -1.383200 -3.258925 7 1 0 0.312527 0.160033 -2.367587 8 1 0 1.750796 -0.918528 -2.276268 9 6 0 0.668821 -3.340712 -0.935971 10 1 0 0.322213 -3.867345 -0.044856 11 1 0 0.320501 -3.866347 -1.826999 12 1 0 1.755873 -3.243634 -0.936933 13 16 0 -0.120558 -1.697892 -0.934291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091585 1.782158 0.000000 4 H 1.091399 1.800102 1.800087 0.000000 5 C 2.847698 3.058609 3.798763 2.971708 0.000000 6 H 3.798709 4.062694 4.648962 3.963620 1.091589 7 H 3.059314 2.867471 4.063027 3.307197 1.091583 8 H 2.971116 3.305367 3.963508 2.682222 1.091382 9 C 2.847683 3.798767 3.058717 2.971503 2.847783 10 H 3.058624 4.062543 2.866859 3.306010 3.798839 11 H 3.798766 4.649068 4.062550 3.963781 3.058857 12 H 2.971645 3.963840 3.306348 2.682575 2.971691 13 S 1.822624 2.386149 2.386099 2.431100 1.822628 6 7 8 9 10 6 H 0.000000 7 H 1.782151 0.000000 8 H 1.800076 1.800070 0.000000 9 C 3.058182 3.798906 2.972211 0.000000 10 H 4.062173 4.649187 3.964286 1.091588 0.000000 11 H 2.866435 4.062516 3.307147 1.091582 1.782144 12 H 3.305480 3.964211 2.683274 1.091378 1.800055 13 S 2.386107 2.386166 2.431106 1.822630 2.386140 11 12 13 11 H 0.000000 12 H 1.800078 0.000000 13 S 2.386138 2.431115 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 0.145027 -1.637704 0.265441 2 1 0 -0.696303 -2.239769 -0.082758 3 1 0 1.078914 -2.082630 -0.083059 4 1 0 0.136822 -1.542766 1.352672 5 6 0 -1.490854 0.693235 0.265466 6 1 0 -1.591052 1.723172 -0.082035 7 1 0 -2.343264 0.107550 -0.083706 8 1 0 -1.404904 0.652090 1.352680 9 6 0 1.345830 0.944422 0.265460 10 1 0 2.287871 0.516851 -0.082830 11 1 0 1.264239 1.975691 -0.082931 12 1 0 1.267827 0.889730 1.352673 13 16 0 -0.000010 0.000023 -0.521182 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074849 5.9070881 3.6665558 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 185.9424383253 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871560 -0.000014 -0.000004 0.490289 Ang= -58.72 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275398 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000002915 -0.000002455 -0.000001206 2 1 0.000001501 -0.000001379 0.000002412 3 1 0.000001862 0.000004709 0.000002154 4 1 -0.000008105 0.000004630 -0.000000358 5 6 -0.000003119 -0.000007718 -0.000015834 6 1 0.000001360 0.000005147 -0.000000927 7 1 -0.000001382 -0.000000763 0.000004446 8 1 0.000009329 0.000000341 0.000002878 9 6 -0.000002273 -0.000003013 -0.000001466 10 1 -0.000001345 0.000003112 -0.000001081 11 1 0.000000295 -0.000001033 -0.000000572 12 1 0.000000927 -0.000001729 -0.000006196 13 16 -0.000001966 0.000000148 0.000015751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015834 RMS 0.000004897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013137 RMS 0.000004694 Search for a local minimum. Step number 10 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 9 10 DE= -3.42D-07 DEPred=-4.30D-09 R= 7.97D+01 Trust test= 7.97D+01 RLast= 3.36D-04 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03330 0.04552 0.04739 0.04931 0.07054 Eigenvalues --- 0.09039 0.09781 0.09944 0.10074 0.10083 Eigenvalues --- 0.11512 0.14076 0.15914 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16730 0.18609 Eigenvalues --- 0.23684 0.29792 0.36751 0.36996 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37541 0.38235 Eigenvalues --- 0.44864 0.87450 0.87897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.65228 0.54804 -0.20523 0.00342 0.00148 Iteration 1 RMS(Cart)= 0.00004697 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06245 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R4 3.44426 0.00000 0.00001 -0.00001 0.00000 3.44426 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00001 0.00001 0.00000 0.00001 2.06242 R8 3.44427 0.00001 0.00002 -0.00001 0.00000 3.44427 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06241 0.00000 0.00000 0.00000 0.00000 2.06240 R12 3.44427 0.00000 0.00002 -0.00002 0.00000 3.44427 A1 1.91001 0.00000 0.00000 -0.00002 -0.00002 1.90998 A2 1.93901 0.00000 0.00000 0.00000 -0.00001 1.93900 A3 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A4 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A5 1.87186 0.00001 -0.00001 0.00003 0.00002 1.87189 A6 1.92963 0.00000 0.00001 -0.00001 0.00000 1.92963 A7 1.91000 0.00000 0.00000 -0.00001 -0.00001 1.90999 A8 1.93899 0.00000 0.00000 0.00002 0.00002 1.93901 A9 1.87186 0.00001 -0.00001 0.00004 0.00003 1.87190 A10 1.93898 0.00000 0.00002 -0.00002 0.00000 1.93898 A11 1.87194 -0.00001 0.00000 -0.00005 -0.00004 1.87190 A12 1.92965 0.00000 -0.00001 0.00001 0.00000 1.92964 A13 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A14 1.93896 0.00000 0.00000 0.00002 0.00002 1.93898 A15 1.87190 0.00000 -0.00001 -0.00001 -0.00002 1.87189 A16 1.93901 0.00000 0.00000 0.00000 -0.00001 1.93900 A17 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87190 A18 1.92966 0.00000 0.00001 0.00000 0.00001 1.92967 A19 1.79320 0.00000 0.00003 -0.00004 -0.00002 1.79318 A20 1.79318 0.00001 0.00003 0.00003 0.00005 1.79323 A21 1.79327 -0.00001 -0.00003 0.00002 -0.00001 1.79326 D1 1.18744 0.00000 0.00002 -0.00001 0.00001 1.18745 D2 3.04521 0.00000 0.00001 0.00000 0.00001 3.04522 D3 -3.04553 0.00000 0.00001 -0.00002 -0.00001 -3.04554 D4 -1.18775 0.00000 0.00000 -0.00001 -0.00001 -1.18776 D5 -0.92908 0.00001 0.00002 0.00000 0.00002 -0.92906 D6 0.92870 0.00000 0.00000 0.00002 0.00002 0.92872 D7 3.04430 0.00001 0.00001 0.00004 0.00005 3.04436 D8 1.18659 0.00000 -0.00002 0.00002 0.00001 1.18660 D9 -1.18867 0.00001 0.00001 0.00003 0.00004 -1.18863 D10 -3.04638 0.00000 -0.00002 0.00001 -0.00001 -3.04639 D11 0.92784 0.00000 0.00003 -0.00002 0.00001 0.92785 D12 -0.92987 -0.00001 0.00000 -0.00004 -0.00004 -0.92991 D13 1.18752 0.00000 -0.00002 0.00003 0.00001 1.18753 D14 3.04524 0.00000 0.00000 -0.00001 0.00000 3.04524 D15 -3.04546 0.00000 -0.00002 0.00001 -0.00002 -3.04547 D16 -1.18773 0.00000 0.00000 -0.00003 -0.00002 -1.18776 D17 -0.92894 0.00000 -0.00003 0.00001 -0.00002 -0.92896 D18 0.92878 0.00000 0.00000 -0.00003 -0.00003 0.92876 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000129 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-1.909961D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665980 -0.875399 0.489384 2 1 0 0.316032 0.158519 0.499853 3 1 0 0.319161 -1.385357 1.390059 4 1 0 1.753210 -0.921312 0.405942 5 6 0 0.663444 -0.873588 -2.358290 6 1 0 0.315980 -1.383177 -3.258929 7 1 0 0.312522 0.160008 -2.367522 8 1 0 1.750815 -0.918530 -2.276238 9 6 0 0.668824 -3.340741 -0.935990 10 1 0 0.322214 -3.867369 -0.044875 11 1 0 0.320465 -3.866364 -1.827012 12 1 0 1.755875 -3.243686 -0.936992 13 16 0 -0.120543 -1.697917 -0.934273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091585 1.782142 0.000000 4 H 1.091393 1.800093 1.800090 0.000000 5 C 2.847676 3.058582 3.798758 2.971674 0.000000 6 H 3.798709 4.062667 4.648990 3.963613 1.091587 7 H 3.059234 2.867377 4.062957 3.307104 1.091583 8 H 2.971093 3.305347 3.963496 2.682182 1.091388 9 C 2.847739 3.798806 3.058806 2.971584 2.847773 10 H 3.058676 4.062578 2.866955 3.306091 3.798823 11 H 3.798809 4.649086 4.062628 3.963858 3.058855 12 H 2.971735 3.963921 3.306464 2.682704 2.971676 13 S 1.822623 2.386141 2.386117 2.431098 1.822629 6 7 8 9 10 6 H 0.000000 7 H 1.782145 0.000000 8 H 1.800091 1.800073 0.000000 9 C 3.058202 3.798879 2.972217 0.000000 10 H 4.062190 4.649145 3.964282 1.091587 0.000000 11 H 2.866465 4.062497 3.307178 1.091583 1.782138 12 H 3.305478 3.964192 2.683273 1.091376 1.800066 13 S 2.386134 2.386133 2.431109 1.822628 2.386124 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386133 2.431122 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 -0.547325 -1.550346 0.265443 2 1 0 -1.562578 -1.749213 -0.082799 3 1 0 0.117886 -2.342571 -0.083026 4 1 0 -0.515468 -1.460547 1.352669 5 6 0 -1.069044 1.249131 0.265450 6 1 0 -0.733085 2.227872 -0.082056 7 1 0 -2.087580 1.069692 -0.083748 8 1 0 -1.007925 1.176039 1.352671 9 6 0 1.616330 0.301198 0.265467 10 1 0 2.296185 -0.478586 -0.082810 11 1 0 1.969806 1.273412 -0.082968 12 1 0 1.522674 0.283838 1.352679 13 16 0 0.000020 0.000011 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074574 5.9071059 3.6665356 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 185.9423384294 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977224 0.000004 0.000007 0.212212 Ang= 24.50 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273221 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 0.000000182 -0.000009294 0.000001446 2 1 0.000001644 -0.000001005 -0.000000528 3 1 0.000002178 0.000001200 0.000001507 4 1 -0.000009427 0.000000444 0.000000413 5 6 -0.000001426 -0.000003063 -0.000004728 6 1 0.000001037 0.000003734 -0.000000520 7 1 0.000001172 0.000001462 0.000002223 8 1 0.000001394 -0.000010547 -0.000007498 9 6 -0.000005975 -0.000009731 -0.000000925 10 1 0.000000863 0.000000464 -0.000000871 11 1 0.000000637 0.000000655 -0.000001244 12 1 0.000012799 -0.000002165 -0.000001747 13 16 -0.000005079 0.000027847 0.000012470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027847 RMS 0.000006565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017573 RMS 0.000006185 Search for a local minimum. Step number 11 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 9 10 11 DE= 2.18D-06 DEPred=-1.91D-09 R=-1.14D+03 Trust test=-1.14D+03 RLast= 1.35D-04 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02243 0.04403 0.04770 0.04851 0.07570 Eigenvalues --- 0.09558 0.09739 0.10032 0.10065 0.10378 Eigenvalues --- 0.12640 0.14564 0.15675 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16581 0.20805 Eigenvalues --- 0.25526 0.32707 0.36795 0.37046 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37637 0.39207 Eigenvalues --- 0.62335 0.87254 1.13187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.40431 0.14897 0.64338 -0.20274 0.00609 Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06243 -0.00001 -0.00001 0.00000 -0.00001 2.06242 R4 3.44426 -0.00001 0.00002 -0.00001 0.00001 3.44427 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R8 3.44427 0.00001 0.00002 -0.00001 0.00001 3.44428 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06279 R11 2.06240 0.00001 0.00001 0.00001 0.00002 2.06242 R12 3.44427 0.00002 0.00003 -0.00001 0.00002 3.44428 A1 1.90998 0.00000 0.00002 -0.00002 0.00000 1.90998 A2 1.93900 0.00000 0.00000 0.00000 0.00000 1.93901 A3 1.87191 0.00000 0.00001 -0.00002 -0.00001 1.87190 A4 1.93900 0.00000 -0.00001 0.00001 0.00000 1.93900 A5 1.87189 0.00000 -0.00002 0.00003 0.00001 1.87190 A6 1.92963 0.00000 0.00001 -0.00001 0.00000 1.92963 A7 1.90999 0.00000 0.00001 -0.00001 0.00000 1.90999 A8 1.93901 -0.00001 -0.00002 0.00000 -0.00002 1.93899 A9 1.87190 0.00000 -0.00003 0.00003 0.00001 1.87191 A10 1.93898 0.00000 0.00002 -0.00001 0.00001 1.93899 A11 1.87190 0.00000 0.00003 -0.00004 -0.00001 1.87189 A12 1.92964 0.00000 -0.00002 0.00002 0.00001 1.92965 A13 1.90998 0.00000 0.00001 -0.00001 0.00000 1.90998 A14 1.93898 0.00000 -0.00001 0.00001 0.00000 1.93898 A15 1.87189 0.00000 0.00001 -0.00001 0.00000 1.87188 A16 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A17 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A18 1.92967 0.00000 -0.00001 0.00001 0.00000 1.92967 A19 1.79318 0.00002 0.00004 0.00000 0.00004 1.79322 A20 1.79323 0.00000 -0.00001 0.00000 0.00000 1.79323 A21 1.79326 -0.00002 -0.00003 0.00000 -0.00003 1.79323 D1 1.18745 0.00001 0.00002 -0.00001 0.00001 1.18746 D2 3.04522 -0.00001 0.00000 0.00000 -0.00001 3.04522 D3 -3.04554 0.00001 0.00003 -0.00002 0.00001 -3.04553 D4 -1.18776 -0.00001 0.00001 -0.00002 -0.00001 -1.18777 D5 -0.92906 0.00001 0.00001 0.00000 0.00002 -0.92904 D6 0.92872 0.00000 -0.00001 0.00001 0.00000 0.92872 D7 3.04436 0.00000 -0.00003 0.00006 0.00003 3.04438 D8 1.18660 0.00000 -0.00003 0.00006 0.00002 1.18662 D9 -1.18863 0.00000 -0.00002 0.00004 0.00002 -1.18860 D10 -3.04639 0.00000 -0.00002 0.00004 0.00002 -3.04636 D11 0.92785 0.00001 0.00002 0.00002 0.00004 0.92789 D12 -0.92991 0.00001 0.00002 0.00002 0.00003 -0.92987 D13 1.18753 -0.00001 -0.00004 0.00002 -0.00002 1.18751 D14 3.04524 0.00001 0.00000 0.00002 0.00002 3.04526 D15 -3.04547 -0.00001 -0.00001 0.00000 -0.00002 -3.04549 D16 -1.18776 0.00001 0.00002 0.00000 0.00002 -1.18774 D17 -0.92896 -0.00001 -0.00002 0.00000 -0.00002 -0.92898 D18 0.92876 0.00001 0.00002 0.00000 0.00002 0.92878 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-1.019668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665972 -0.875399 0.489420 2 1 0 0.316022 0.158517 0.499889 3 1 0 0.319143 -1.385359 1.390090 4 1 0 1.753197 -0.921312 0.405987 5 6 0 0.663446 -0.873605 -2.358314 6 1 0 0.315947 -1.383186 -3.258941 7 1 0 0.312552 0.160001 -2.367540 8 1 0 1.750817 -0.918589 -2.276300 9 6 0 0.668832 -3.340724 -0.935998 10 1 0 0.322227 -3.867357 -0.044885 11 1 0 0.320470 -3.866338 -1.827023 12 1 0 1.755892 -3.243670 -0.937006 13 16 0 -0.120539 -1.697892 -0.934264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091584 1.782140 0.000000 4 H 1.091388 1.800089 1.800086 0.000000 5 C 2.847735 3.058644 3.798811 2.971732 0.000000 6 H 3.798760 4.062715 4.649033 3.963675 1.091586 7 H 3.059277 2.867431 4.062999 3.307136 1.091583 8 H 2.971189 3.305453 3.963582 2.682290 1.091387 9 C 2.847745 3.798807 3.058826 2.971586 2.847751 10 H 3.058669 4.062570 2.866963 3.306076 3.798807 11 H 3.798816 4.649086 4.062645 3.963865 3.058816 12 H 2.971755 3.963934 3.306500 2.682720 2.971660 13 S 1.822627 2.386134 2.386130 2.431098 1.822635 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800080 1.800080 0.000000 9 C 3.058194 3.798858 2.972178 0.000000 10 H 4.062179 4.649132 3.964255 1.091586 0.000000 11 H 2.866436 4.062466 3.307109 1.091583 1.782140 12 H 3.305485 3.964169 2.683233 1.091384 1.800072 13 S 2.386145 2.386129 2.431121 1.822637 2.386129 11 12 13 11 H 0.000000 12 H 1.800079 0.000000 13 S 2.386141 2.431137 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 -0.488659 -1.569845 0.265454 2 1 0 -1.495723 -1.806729 -0.082776 3 1 0 0.205850 -2.336511 -0.083025 4 1 0 -0.460185 -1.478912 1.352674 5 6 0 -1.115209 1.208109 0.265451 6 1 0 -0.816278 2.198769 -0.082103 7 1 0 -2.126294 0.990510 -0.083706 8 1 0 -1.051342 1.137424 1.352673 9 6 0 1.603861 0.361737 0.265453 10 1 0 2.312540 -0.391946 -0.082820 11 1 0 1.920540 1.346547 -0.082998 12 1 0 1.510936 0.340887 1.352674 13 16 0 0.000000 -0.000003 -0.521171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072699 5.9072157 3.6665013 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 185.9417787197 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.000005 -0.000006 -0.018793 Ang= 2.15 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274672 A.U. after 4 cycles NFock= 4 Conv=0.66D-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 -0.000000924 -0.000011395 -0.000004553 2 1 0.000001341 0.000000528 0.000001475 3 1 0.000001437 -0.000001313 -0.000002251 4 1 -0.000006469 0.000001954 -0.000000631 5 6 -0.000000866 0.000000897 0.000000243 6 1 -0.000001302 0.000001942 -0.000000427 7 1 0.000002383 0.000001139 0.000000619 8 1 0.000004091 -0.000007656 -0.000003397 9 6 -0.000002594 -0.000011758 -0.000003258 10 1 0.000000405 -0.000002409 -0.000000833 11 1 -0.000000692 0.000000854 -0.000001252 12 1 0.000005827 -0.000001356 -0.000002860 13 16 -0.000002638 0.000028573 0.000017126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028573 RMS 0.000006480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017606 RMS 0.000005249 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -1.45D-06 DEPred=-1.02D-09 R= 1.42D+03 TightC=F SS= 1.41D+00 RLast= 1.11D-04 DXNew= 7.1352D-01 3.3246D-04 Trust test= 1.42D+03 RLast= 1.11D-04 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01915 0.02901 0.04738 0.05117 0.06731 Eigenvalues --- 0.08303 0.09488 0.09820 0.09960 0.10069 Eigenvalues --- 0.11153 0.12597 0.13909 0.15569 0.15980 Eigenvalues --- 0.15999 0.16000 0.16000 0.16464 0.17621 Eigenvalues --- 0.23635 0.29110 0.35819 0.36801 0.37063 Eigenvalues --- 0.37227 0.37230 0.37230 0.37318 0.38202 Eigenvalues --- 0.44918 0.87071 1.00059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.67032 -0.23144 0.11565 0.68276 -0.23729 Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 -0.00001 0.00000 0.00000 0.00000 2.06242 R4 3.44427 -0.00001 0.00001 -0.00001 0.00000 3.44426 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06242 0.00000 0.00001 0.00000 0.00000 2.06243 R8 3.44428 0.00000 0.00001 0.00000 0.00001 3.44429 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06242 0.00001 0.00000 0.00001 0.00001 2.06243 R12 3.44428 0.00002 0.00001 0.00001 0.00002 3.44430 A1 1.90998 0.00000 0.00002 -0.00001 0.00001 1.90999 A2 1.93901 0.00000 -0.00001 0.00001 0.00000 1.93900 A3 1.87190 0.00000 0.00002 -0.00002 0.00000 1.87190 A4 1.93900 0.00000 -0.00002 0.00003 0.00001 1.93901 A5 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87188 A6 1.92963 0.00000 0.00001 -0.00001 0.00000 1.92963 A7 1.90999 0.00000 0.00001 -0.00001 0.00000 1.90999 A8 1.93899 0.00000 -0.00002 0.00002 -0.00001 1.93898 A9 1.87191 0.00000 -0.00002 0.00001 -0.00001 1.87189 A10 1.93899 0.00000 0.00001 -0.00001 0.00000 1.93900 A11 1.87189 0.00000 0.00004 -0.00003 0.00002 1.87190 A12 1.92965 0.00000 -0.00002 0.00002 0.00000 1.92965 A13 1.90998 0.00000 0.00002 -0.00002 0.00000 1.90998 A14 1.93898 0.00000 -0.00002 0.00002 -0.00001 1.93898 A15 1.87188 0.00000 0.00001 0.00001 0.00002 1.87191 A16 1.93900 0.00000 -0.00001 0.00001 0.00000 1.93899 A17 1.87190 0.00000 0.00001 -0.00001 0.00000 1.87190 A18 1.92967 0.00000 0.00000 -0.00001 -0.00002 1.92966 A19 1.79322 0.00001 0.00002 0.00000 0.00002 1.79324 A20 1.79323 0.00000 -0.00001 0.00001 0.00000 1.79323 A21 1.79323 -0.00001 -0.00003 0.00000 -0.00003 1.79320 D1 1.18746 0.00001 0.00001 0.00002 0.00004 1.18750 D2 3.04522 0.00000 -0.00001 0.00002 0.00001 3.04523 D3 -3.04553 0.00001 0.00004 0.00000 0.00004 -3.04549 D4 -1.18777 0.00000 0.00001 0.00000 0.00001 -1.18776 D5 -0.92904 0.00001 0.00001 0.00003 0.00004 -0.92900 D6 0.92872 0.00000 -0.00002 0.00003 0.00001 0.92873 D7 3.04438 0.00000 -0.00005 0.00005 0.00000 3.04438 D8 1.18662 0.00000 -0.00004 0.00004 0.00000 1.18663 D9 -1.18860 0.00000 -0.00002 0.00003 0.00000 -1.18860 D10 -3.04636 0.00000 -0.00001 0.00002 0.00001 -3.04636 D11 0.92789 0.00001 0.00001 0.00001 0.00002 0.92791 D12 -0.92987 0.00000 0.00002 0.00000 0.00002 -0.92985 D13 1.18751 0.00000 -0.00003 0.00002 -0.00001 1.18750 D14 3.04526 0.00000 -0.00002 0.00002 0.00000 3.04526 D15 -3.04549 0.00000 0.00000 0.00000 0.00000 -3.04549 D16 -1.18774 0.00000 0.00001 0.00000 0.00001 -1.18772 D17 -0.92898 -0.00001 -0.00001 0.00000 -0.00001 -0.92899 D18 0.92878 0.00000 0.00000 0.00000 0.00000 0.92878 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-1.839601D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665967 -0.875392 0.489440 2 1 0 0.316006 0.158522 0.499926 3 1 0 0.319141 -1.385378 1.390093 4 1 0 1.753190 -0.921290 0.405998 5 6 0 0.663450 -0.873618 -2.358316 6 1 0 0.315926 -1.383214 -3.258927 7 1 0 0.312589 0.159998 -2.367567 8 1 0 1.750822 -0.918639 -2.276317 9 6 0 0.668828 -3.340710 -0.936005 10 1 0 0.322248 -3.867369 -0.044897 11 1 0 0.320467 -3.866315 -1.827036 12 1 0 1.755891 -3.243638 -0.937024 13 16 0 -0.120547 -1.697870 -0.934249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091582 1.782143 0.000000 4 H 1.091386 1.800087 1.800089 0.000000 5 C 2.847758 3.058689 3.798818 2.971740 0.000000 6 H 3.798771 4.062748 4.649022 3.963682 1.091586 7 H 3.059313 2.867495 4.063034 3.307140 1.091582 8 H 2.971227 3.305525 3.963600 2.682317 1.091388 9 C 2.847752 3.798816 3.058813 2.971600 2.847726 10 H 3.058690 4.062594 2.866964 3.306098 3.798799 11 H 3.798822 4.649095 4.062631 3.963875 3.058780 12 H 2.971754 3.963935 3.306486 2.682725 2.971615 13 S 1.822625 2.386132 2.386115 2.431096 1.822638 6 7 8 9 10 6 H 0.000000 7 H 1.782144 0.000000 8 H 1.800077 1.800083 0.000000 9 C 3.058153 3.798846 2.972133 0.000000 10 H 4.062149 4.649148 3.964223 1.091587 0.000000 11 H 2.866378 4.062442 3.307047 1.091583 1.782140 12 H 3.305436 3.964128 2.683161 1.091389 1.800073 13 S 2.386136 2.386144 2.431125 1.822646 2.386156 11 12 13 11 H 0.000000 12 H 1.800081 0.000000 13 S 2.386151 2.431136 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 -1.637166 0.151384 0.265466 2 1 0 -2.078385 1.087128 -0.082770 3 1 0 -2.242556 -0.687438 -0.083005 4 1 0 -1.542287 0.142466 1.352683 5 6 0 0.949700 1.342119 0.265451 6 1 0 1.980860 1.255795 -0.082135 7 1 0 0.526539 2.285836 -0.083668 8 1 0 0.893885 1.264916 1.352674 9 6 0 0.687489 -1.493509 0.265446 10 1 0 0.097734 -2.343495 -0.082799 11 1 0 1.716630 -1.598378 -0.083014 12 1 0 0.647775 -1.406934 1.352670 13 16 0 -0.000021 0.000009 -0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072876 5.9071652 3.6664988 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 185.9415705575 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777184 0.000002 -0.000005 0.629273 Ang= 77.99 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275381 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001716 -0.000003693 -0.000004493 2 1 0.000001708 -0.000001146 0.000001050 3 1 0.000001740 0.000001493 0.000003424 4 1 0.000000323 -0.000001027 0.000003078 5 6 -0.000000918 -0.000001380 -0.000001388 6 1 -0.000001262 0.000002641 0.000000680 7 1 0.000001891 0.000001640 0.000002161 8 1 -0.000005993 -0.000004224 -0.000005163 9 6 -0.000000706 -0.000006461 0.000000967 10 1 -0.000000116 0.000001869 -0.000001159 11 1 -0.000000135 0.000000676 -0.000001355 12 1 0.000004760 0.000003052 0.000005269 13 16 0.000000424 0.000006560 -0.000003071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000002942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009085 RMS 0.000003450 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -7.09D-07 DEPred=-1.84D-09 R= 3.86D+02 Trust test= 3.86D+02 RLast= 9.81D-05 DXMaxT set to 4.24D-01 ITU= 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00747 0.03831 0.04354 0.05198 0.07399 Eigenvalues --- 0.09494 0.09881 0.10058 0.10062 0.10216 Eigenvalues --- 0.11808 0.14269 0.15512 0.15912 0.15984 Eigenvalues --- 0.15999 0.16000 0.16591 0.16797 0.23948 Eigenvalues --- 0.25758 0.32248 0.36751 0.37007 0.37178 Eigenvalues --- 0.37230 0.37231 0.37236 0.37778 0.40860 Eigenvalues --- 0.69692 0.87678 1.14313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13756 0.71859 -1.03575 0.36327 -0.18367 Iteration 1 RMS(Cart)= 0.00007972 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 0.00000 0.00000 -0.00001 -0.00001 2.06241 R4 3.44426 0.00000 -0.00001 -0.00004 -0.00005 3.44421 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06243 -0.00001 -0.00001 0.00000 0.00000 2.06242 R8 3.44429 0.00000 0.00000 -0.00002 -0.00003 3.44426 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R11 2.06243 0.00001 0.00001 -0.00001 0.00000 2.06243 R12 3.44430 0.00000 0.00000 -0.00002 -0.00002 3.44428 A1 1.90999 0.00000 0.00000 -0.00005 -0.00005 1.90994 A2 1.93900 0.00000 0.00001 -0.00001 -0.00001 1.93900 A3 1.87190 0.00000 -0.00001 0.00000 -0.00001 1.87189 A4 1.93901 0.00000 0.00001 0.00002 0.00002 1.93903 A5 1.87188 0.00000 0.00000 0.00002 0.00002 1.87190 A6 1.92963 0.00000 0.00000 0.00003 0.00002 1.92966 A7 1.90999 0.00000 -0.00001 -0.00002 -0.00003 1.90996 A8 1.93898 0.00000 -0.00001 0.00003 0.00003 1.93901 A9 1.87189 0.00000 0.00000 0.00002 0.00002 1.87191 A10 1.93900 0.00000 0.00001 -0.00001 0.00000 1.93900 A11 1.87190 0.00000 0.00000 -0.00003 -0.00003 1.87188 A12 1.92965 0.00000 0.00001 0.00000 0.00001 1.92966 A13 1.90998 0.00000 0.00000 -0.00002 -0.00002 1.90996 A14 1.93898 0.00000 0.00000 0.00003 0.00003 1.93900 A15 1.87191 0.00000 0.00001 0.00000 0.00001 1.87191 A16 1.93899 0.00000 0.00000 0.00002 0.00002 1.93902 A17 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A18 1.92966 0.00000 0.00000 -0.00004 -0.00004 1.92962 A19 1.79324 0.00001 0.00003 -0.00003 0.00000 1.79324 A20 1.79323 -0.00001 -0.00002 0.00003 0.00002 1.79325 A21 1.79320 0.00000 -0.00001 -0.00001 -0.00003 1.79317 D1 1.18750 0.00000 0.00001 0.00004 0.00004 1.18754 D2 3.04523 0.00000 -0.00001 0.00002 0.00002 3.04525 D3 -3.04549 0.00000 0.00000 -0.00001 -0.00001 -3.04551 D4 -1.18776 0.00000 -0.00001 -0.00003 -0.00004 -1.18780 D5 -0.92900 0.00000 0.00001 0.00004 0.00004 -0.92896 D6 0.92873 0.00000 -0.00001 0.00002 0.00002 0.92875 D7 3.04438 0.00000 0.00003 0.00015 0.00018 3.04456 D8 1.18663 0.00001 0.00004 0.00013 0.00017 1.18680 D9 -1.18860 0.00000 0.00002 0.00013 0.00015 -1.18845 D10 -3.04636 0.00001 0.00003 0.00011 0.00014 -3.04622 D11 0.92791 0.00000 0.00003 0.00010 0.00013 0.92804 D12 -0.92985 0.00001 0.00005 0.00008 0.00013 -0.92973 D13 1.18750 0.00000 0.00000 0.00006 0.00006 1.18756 D14 3.04526 0.00000 0.00002 0.00003 0.00005 3.04531 D15 -3.04549 0.00000 0.00000 0.00004 0.00003 -3.04545 D16 -1.18772 0.00001 0.00002 0.00001 0.00003 -1.18769 D17 -0.92899 0.00000 0.00000 0.00004 0.00004 -0.92894 D18 0.92878 0.00001 0.00002 0.00002 0.00004 0.92882 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000291 0.000060 NO RMS Displacement 0.000080 0.000040 NO Predicted change in Energy=-1.945720D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665958 -0.875390 0.489421 2 1 0 0.315958 0.158511 0.499905 3 1 0 0.319130 -1.385337 1.390096 4 1 0 1.753177 -0.921238 0.405986 5 6 0 0.663457 -0.873658 -2.358302 6 1 0 0.315805 -1.383137 -3.258927 7 1 0 0.312699 0.159993 -2.367459 8 1 0 1.750828 -0.918793 -2.276371 9 6 0 0.668849 -3.340704 -0.936009 10 1 0 0.322243 -3.867400 -0.044932 11 1 0 0.320508 -3.866299 -1.827059 12 1 0 1.755907 -3.243581 -0.936997 13 16 0 -0.120539 -1.697881 -0.934235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091582 1.782110 0.000000 4 H 1.091379 1.800077 1.800097 0.000000 5 C 2.847725 3.058673 3.798797 2.971707 0.000000 6 H 3.798754 4.062696 4.649025 3.963708 1.091584 7 H 3.059179 2.867367 4.062918 3.306968 1.091582 8 H 2.971268 3.305623 3.963634 2.682359 1.091386 9 C 2.847742 3.798801 3.058844 2.971621 2.847677 10 H 3.058725 4.062616 2.867045 3.306171 3.798762 11 H 3.798810 4.649073 4.062666 3.963889 3.058714 12 H 2.971698 3.963884 3.306472 2.682702 2.971547 13 S 1.822599 2.386101 2.386107 2.431086 1.822624 6 7 8 9 10 6 H 0.000000 7 H 1.782126 0.000000 8 H 1.800090 1.800081 0.000000 9 C 3.058212 3.798786 2.972020 0.000000 10 H 4.062188 4.649098 3.964146 1.091586 0.000000 11 H 2.866420 4.062403 3.306884 1.091587 1.782128 12 H 3.305527 3.964012 2.683018 1.091389 1.800089 13 S 2.386138 2.386110 2.431114 1.822637 2.386153 11 12 13 11 H 0.000000 12 H 1.800100 0.000000 13 S 2.386146 2.431100 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 -1.630983 -0.207523 0.265474 2 1 0 -2.264768 0.610149 -0.082793 3 1 0 -2.039936 -1.157722 -0.082993 4 1 0 -1.536451 -0.195601 1.352686 5 6 0 0.635793 1.516212 0.265445 6 1 0 1.661046 1.655846 -0.082284 7 1 0 0.017799 2.345566 -0.083564 8 1 0 0.598202 1.428686 1.352667 9 6 0 0.995245 -1.308687 0.265448 10 1 0 0.604065 -2.266419 -0.082818 11 1 0 2.022620 -1.187678 -0.083006 12 1 0 0.937648 -1.232773 1.352668 13 16 0 -0.000035 -0.000004 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074500 5.9071936 3.6665688 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 185.9429347162 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994023 0.000001 -0.000006 -0.109168 Ang= 12.53 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274611 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000007219 0.000011347 -0.000004215 2 1 0.000003690 0.000000181 -0.000000586 3 1 0.000004360 -0.000002367 0.000002151 4 1 0.000007087 0.000000592 0.000003175 5 6 -0.000006175 0.000005741 -0.000008908 6 1 0.000000898 -0.000000662 0.000000214 7 1 0.000002933 0.000003438 -0.000002518 8 1 0.000002256 0.000000977 0.000001683 9 6 -0.000002318 -0.000002367 0.000004712 10 1 0.000002775 0.000001837 -0.000000193 11 1 0.000002599 0.000002641 0.000000624 12 1 -0.000004941 -0.000005091 0.000001179 13 16 -0.000005946 -0.000016269 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016269 RMS 0.000004823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012425 RMS 0.000003843 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= 7.71D-07 DEPred=-1.95D-09 R=-3.96D+02 Trust test=-3.96D+02 RLast= 4.11D-04 DXMaxT set to 2.12D-01 ITU= -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01268 0.04378 0.04962 0.05165 0.07858 Eigenvalues --- 0.09361 0.09834 0.10050 0.10100 0.10180 Eigenvalues --- 0.12730 0.15474 0.15909 0.15979 0.15999 Eigenvalues --- 0.16049 0.16319 0.17175 0.18438 0.27135 Eigenvalues --- 0.30608 0.33142 0.36466 0.37118 0.37229 Eigenvalues --- 0.37230 0.37270 0.37319 0.39854 0.50987 Eigenvalues --- 0.53870 0.89045 0.97189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.54489 0.25815 0.18619 -0.12166 0.13242 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06241 0.00001 0.00001 0.00000 0.00001 2.06241 R4 3.44421 0.00001 0.00002 -0.00001 0.00001 3.44423 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R8 3.44426 0.00001 0.00001 0.00000 0.00001 3.44427 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 -0.00001 0.00000 -0.00001 -0.00001 2.06242 R12 3.44428 0.00000 0.00000 0.00000 0.00000 3.44429 A1 1.90994 0.00000 0.00003 -0.00001 0.00002 1.90995 A2 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A3 1.87189 0.00000 0.00001 0.00000 0.00001 1.87190 A4 1.93903 0.00000 -0.00001 -0.00001 -0.00002 1.93901 A5 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A6 1.92966 0.00000 -0.00001 0.00002 0.00001 1.92966 A7 1.90996 0.00000 0.00001 -0.00001 0.00001 1.90997 A8 1.93901 0.00000 -0.00001 0.00001 -0.00001 1.93900 A9 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A10 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A11 1.87188 0.00001 0.00001 0.00001 0.00002 1.87190 A12 1.92966 0.00000 0.00000 -0.00001 -0.00002 1.92964 A13 1.90996 0.00000 0.00001 0.00000 0.00001 1.90997 A14 1.93900 0.00000 -0.00001 0.00000 -0.00002 1.93899 A15 1.87191 0.00000 -0.00001 0.00000 0.00000 1.87191 A16 1.93902 0.00000 -0.00001 -0.00001 -0.00002 1.93900 A17 1.87190 0.00000 0.00000 -0.00001 -0.00001 1.87190 A18 1.92962 0.00001 0.00002 0.00001 0.00003 1.92965 A19 1.79324 -0.00001 0.00000 -0.00002 -0.00002 1.79322 A20 1.79325 0.00000 -0.00001 0.00001 0.00000 1.79325 A21 1.79317 0.00001 0.00002 0.00000 0.00002 1.79319 D1 1.18754 0.00000 -0.00003 0.00001 -0.00002 1.18752 D2 3.04525 0.00000 -0.00001 0.00001 0.00000 3.04524 D3 -3.04551 0.00000 0.00000 0.00000 0.00000 -3.04550 D4 -1.18780 0.00001 0.00002 0.00001 0.00002 -1.18778 D5 -0.92896 0.00000 -0.00003 0.00001 -0.00002 -0.92898 D6 0.92875 0.00000 -0.00001 0.00001 0.00000 0.92875 D7 3.04456 0.00000 -0.00009 0.00006 -0.00003 3.04453 D8 1.18680 0.00000 -0.00008 0.00005 -0.00003 1.18677 D9 -1.18845 0.00000 -0.00007 0.00006 -0.00001 -1.18846 D10 -3.04622 0.00000 -0.00006 0.00005 -0.00001 -3.04623 D11 0.92804 0.00000 -0.00007 0.00005 -0.00002 0.92802 D12 -0.92973 0.00000 -0.00006 0.00004 -0.00002 -0.92974 D13 1.18756 0.00000 -0.00003 0.00003 0.00000 1.18756 D14 3.04531 0.00000 -0.00002 0.00001 -0.00001 3.04530 D15 -3.04545 0.00000 -0.00001 0.00003 0.00001 -3.04544 D16 -1.18769 0.00000 -0.00001 0.00001 0.00000 -1.18769 D17 -0.92894 0.00000 -0.00002 0.00002 0.00001 -0.92894 D18 0.92882 0.00000 -0.00001 0.00001 -0.00001 0.92881 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000084 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-8.427485D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665958 -0.875385 0.489411 2 1 0 0.315966 0.158517 0.499894 3 1 0 0.319148 -1.385341 1.390090 4 1 0 1.753182 -0.921235 0.405982 5 6 0 0.663447 -0.873640 -2.358301 6 1 0 0.315832 -1.383131 -3.258934 7 1 0 0.312679 0.160011 -2.367475 8 1 0 1.750818 -0.918755 -2.276343 9 6 0 0.668844 -3.340719 -0.936002 10 1 0 0.322238 -3.867406 -0.044922 11 1 0 0.320509 -3.866309 -1.827055 12 1 0 1.755902 -3.243626 -0.936987 13 16 0 -0.120544 -1.697894 -0.934242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091584 1.782121 0.000000 4 H 1.091383 1.800076 1.800088 0.000000 5 C 2.847714 3.058655 3.798792 2.971708 0.000000 6 H 3.798748 4.062692 4.649026 3.963701 1.091584 7 H 3.059191 2.867371 4.062936 3.306993 1.091584 8 H 2.971229 3.305573 3.963599 2.682328 1.091388 9 C 2.847750 3.798812 3.058839 2.971635 2.847709 10 H 3.058733 4.062625 2.867040 3.306182 3.798787 11 H 3.798812 4.649079 4.062662 3.963895 3.058741 12 H 2.971725 3.963915 3.306474 2.682736 2.971603 13 S 1.822606 2.386115 2.386113 2.431100 1.822631 6 7 8 9 10 6 H 0.000000 7 H 1.782132 0.000000 8 H 1.800087 1.800079 0.000000 9 C 3.058232 3.798826 2.972052 0.000000 10 H 4.062208 4.649132 3.964167 1.091585 0.000000 11 H 2.866439 4.062433 3.306920 1.091585 1.782133 12 H 3.305553 3.964080 2.683082 1.091385 1.800075 13 S 2.386146 2.386137 2.431109 1.822639 2.386154 11 12 13 11 H 0.000000 12 H 1.800085 0.000000 13 S 2.386141 2.431120 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 -1.499607 -0.674053 0.265466 2 1 0 -2.344265 -0.076706 -0.082798 3 1 0 -1.613727 -1.702212 -0.082988 4 1 0 -1.412669 -0.635095 1.352683 5 6 0 0.166052 1.635721 0.265445 6 1 0 1.106057 2.068227 -0.082239 7 1 0 -0.666896 2.248858 -0.083577 8 1 0 0.155575 1.541024 1.352667 9 6 0 1.333585 -0.961645 0.265452 10 1 0 1.238649 -1.991816 -0.082817 11 1 0 2.281033 -0.546329 -0.082988 12 1 0 1.256370 -0.905847 1.352672 13 16 0 -0.000019 -0.000015 -0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073713 5.9072018 3.6665422 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 185.9424274849 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989077 0.000000 0.000004 -0.147399 Ang= -16.95 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275318 A.U. after 4 cycles NFock= 4 Conv=0.44D-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 -0.000006235 0.000004941 0.000017552 2 1 0.000001114 0.000000225 -0.000000725 3 1 0.000002725 -0.000001696 0.000001229 4 1 0.000007526 0.000003720 -0.000004286 5 6 0.000000028 0.000005435 0.000008241 6 1 0.000000179 0.000000503 0.000000378 7 1 0.000002516 0.000000851 0.000000175 8 1 -0.000000579 -0.000001011 -0.000001973 9 6 -0.000001871 -0.000001400 0.000005338 10 1 0.000000283 0.000001291 -0.000000079 11 1 0.000001375 0.000001978 -0.000000809 12 1 -0.000003767 -0.000002910 0.000001580 13 16 -0.000003294 -0.000011925 -0.000026622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026622 RMS 0.000006229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016925 RMS 0.000004041 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -7.08D-07 DEPred=-8.43D-10 R= 8.40D+02 Trust test= 8.40D+02 RLast= 9.81D-05 DXMaxT set to 2.12D-01 ITU= 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00559 0.03531 0.04552 0.05043 0.06305 Eigenvalues --- 0.08887 0.09996 0.10058 0.10260 0.10976 Eigenvalues --- 0.12465 0.13538 0.15761 0.15986 0.15996 Eigenvalues --- 0.16112 0.16309 0.20624 0.23080 0.24822 Eigenvalues --- 0.31218 0.31719 0.36025 0.36485 0.37219 Eigenvalues --- 0.37238 0.37300 0.37544 0.37855 0.44438 Eigenvalues --- 0.61183 0.92370 1.62180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.38105 0.62674 0.33138 0.42444 -0.00152 Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06279 0.00000 0.00000 0.00001 0.00000 2.06280 R3 2.06241 0.00001 0.00000 0.00000 0.00000 2.06242 R4 3.44423 0.00002 0.00002 -0.00003 -0.00001 3.44422 R5 2.06280 0.00000 0.00000 -0.00001 0.00000 2.06279 R6 2.06280 0.00000 -0.00001 0.00001 0.00001 2.06280 R7 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R8 3.44427 0.00000 0.00000 0.00000 0.00001 3.44428 R9 2.06280 0.00000 0.00000 -0.00001 0.00000 2.06279 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06242 0.00000 0.00001 -0.00002 -0.00001 2.06241 R12 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 A1 1.90995 0.00000 0.00001 -0.00002 0.00000 1.90995 A2 1.93899 0.00000 0.00001 -0.00003 -0.00001 1.93898 A3 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A4 1.93901 0.00000 0.00001 -0.00002 -0.00001 1.93900 A5 1.87190 0.00000 -0.00001 0.00002 0.00001 1.87191 A6 1.92966 0.00000 -0.00003 0.00004 0.00001 1.92967 A7 1.90997 0.00000 0.00001 -0.00002 -0.00001 1.90996 A8 1.93900 0.00000 -0.00001 0.00002 0.00001 1.93901 A9 1.87191 0.00000 -0.00001 0.00003 0.00002 1.87193 A10 1.93899 0.00000 0.00001 -0.00002 -0.00001 1.93898 A11 1.87190 0.00000 -0.00002 0.00003 0.00001 1.87192 A12 1.92964 0.00000 0.00002 -0.00004 -0.00002 1.92962 A13 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A14 1.93899 0.00000 0.00000 -0.00001 0.00000 1.93898 A15 1.87191 0.00000 -0.00001 0.00002 0.00000 1.87192 A16 1.93900 0.00000 0.00000 -0.00002 -0.00002 1.93899 A17 1.87190 0.00000 0.00001 -0.00003 -0.00002 1.87188 A18 1.92965 0.00000 0.00000 0.00003 0.00003 1.92968 A19 1.79322 -0.00001 0.00002 -0.00005 -0.00003 1.79319 A20 1.79325 0.00000 -0.00001 0.00004 0.00002 1.79327 A21 1.79319 0.00001 0.00000 0.00001 0.00002 1.79321 D1 1.18752 0.00000 -0.00002 0.00002 0.00000 1.18752 D2 3.04524 0.00000 -0.00002 0.00003 0.00002 3.04526 D3 -3.04550 0.00000 -0.00001 0.00001 0.00000 -3.04550 D4 -1.18778 0.00001 -0.00001 0.00002 0.00002 -1.18776 D5 -0.92898 0.00000 -0.00002 0.00003 0.00001 -0.92897 D6 0.92875 0.00001 -0.00001 0.00004 0.00002 0.92877 D7 3.04453 0.00000 -0.00009 0.00017 0.00007 3.04461 D8 1.18677 0.00000 -0.00009 0.00014 0.00006 1.18682 D9 -1.18846 0.00000 -0.00010 0.00018 0.00008 -1.18839 D10 -3.04623 0.00000 -0.00009 0.00015 0.00006 -3.04617 D11 0.92802 0.00000 -0.00009 0.00015 0.00006 0.92809 D12 -0.92974 0.00000 -0.00008 0.00012 0.00005 -0.92970 D13 1.18756 0.00000 -0.00004 0.00008 0.00004 1.18760 D14 3.04530 0.00000 -0.00003 0.00004 0.00001 3.04532 D15 -3.04544 0.00000 -0.00005 0.00008 0.00003 -3.04541 D16 -1.18769 0.00000 -0.00003 0.00004 0.00001 -1.18768 D17 -0.92894 0.00000 -0.00004 0.00006 0.00002 -0.92891 D18 0.92881 0.00000 -0.00002 0.00002 0.00000 0.92881 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000043 0.000040 NO Predicted change in Energy=-1.288795D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665952 -0.875369 0.489390 2 1 0 0.315929 0.158522 0.499860 3 1 0 0.319176 -1.385314 1.390091 4 1 0 1.753178 -0.921176 0.405957 5 6 0 0.663443 -0.873638 -2.358286 6 1 0 0.315803 -1.383072 -3.258939 7 1 0 0.312718 0.160031 -2.367423 8 1 0 1.750815 -0.918792 -2.276332 9 6 0 0.668850 -3.340745 -0.935996 10 1 0 0.322231 -3.867444 -0.044932 11 1 0 0.320522 -3.866314 -1.827062 12 1 0 1.755905 -3.243681 -0.936973 13 16 0 -0.120543 -1.697922 -0.934237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091586 1.782120 0.000000 4 H 1.091384 1.800069 1.800085 0.000000 5 C 2.847677 3.058614 3.798771 2.971669 0.000000 6 H 3.798728 4.062645 4.649032 3.963692 1.091583 7 H 3.059119 2.867285 4.062886 3.306897 1.091587 8 H 2.971200 3.305563 3.963570 2.682290 1.091391 9 C 2.847773 3.798830 3.058866 2.971686 2.847728 10 H 3.058784 4.062664 2.867102 3.306268 3.798803 11 H 3.798819 4.649075 4.062689 3.963927 3.058742 12 H 2.971770 3.963964 3.306501 2.682816 2.971651 13 S 1.822603 2.386111 2.386122 2.431108 1.822633 6 7 8 9 10 6 H 0.000000 7 H 1.782127 0.000000 8 H 1.800093 1.800078 0.000000 9 C 3.058299 3.798848 2.972037 0.000000 10 H 4.062264 4.649152 3.964158 1.091582 0.000000 11 H 2.866494 4.062451 3.306882 1.091584 1.782131 12 H 3.305645 3.964118 2.683099 1.091380 1.800067 13 S 2.386161 2.386153 2.431099 1.822639 2.386156 11 12 13 11 H 0.000000 12 H 1.800071 0.000000 13 S 2.386127 2.431139 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 -1.175627 -1.149368 0.265460 2 1 0 -2.174351 -0.879556 -0.082834 3 1 0 -0.928584 -2.153925 -0.082957 4 1 0 -1.107473 -1.082828 1.352680 5 6 0 -0.407624 1.592791 0.265438 6 1 0 0.325799 2.322683 -0.082272 7 1 0 -1.400835 1.881421 -0.083542 8 1 0 -0.384799 1.500276 1.352661 9 6 0 1.583248 -0.443379 0.265461 10 1 0 1.849026 -1.443185 -0.082820 11 1 0 2.329613 0.272923 -0.082973 12 1 0 1.491563 -0.417610 1.352678 13 16 0 0.000004 -0.000029 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074529 5.9071052 3.6665330 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 185.9423121472 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984578 0.000002 0.000003 -0.174944 Ang= 20.15 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275812 A.U. after 4 cycles NFock= 4 Conv=0.73D-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 -0.000002667 0.000003837 0.000012653 2 1 0.000000219 0.000001104 -0.000000666 3 1 0.000002446 -0.000000314 -0.000000630 4 1 0.000006815 -0.000001196 -0.000002826 5 6 0.000001486 0.000009773 -0.000002238 6 1 -0.000000338 -0.000000832 -0.000000569 7 1 0.000000587 -0.000001184 0.000002638 8 1 -0.000002034 0.000000392 -0.000003779 9 6 -0.000002890 0.000004640 -0.000001928 10 1 -0.000001566 -0.000000790 0.000001809 11 1 0.000000199 0.000001328 -0.000000215 12 1 0.000001515 0.000002600 0.000002292 13 16 -0.000003770 -0.000019357 -0.000006541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019357 RMS 0.000004709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010566 RMS 0.000003256 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -4.94D-07 DEPred=-1.29D-09 R= 3.83D+02 Trust test= 3.83D+02 RLast= 1.85D-04 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00669 0.04157 0.04917 0.04993 0.07164 Eigenvalues --- 0.09859 0.10008 0.10095 0.10486 0.11573 Eigenvalues --- 0.12898 0.14914 0.15885 0.15993 0.16018 Eigenvalues --- 0.16088 0.18255 0.20891 0.23472 0.24632 Eigenvalues --- 0.29212 0.31122 0.36464 0.36781 0.37215 Eigenvalues --- 0.37247 0.37286 0.37580 0.39888 0.47738 Eigenvalues --- 0.56841 1.10128 1.35030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11858 -0.62593 0.32655 -0.13209 0.31289 Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06242 0.00001 0.00000 0.00001 0.00000 2.06242 R4 3.44422 0.00001 0.00000 0.00000 0.00000 3.44423 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06243 0.00000 0.00000 0.00001 0.00001 2.06244 R8 3.44428 0.00001 0.00000 0.00003 0.00003 3.44430 R9 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R12 3.44429 -0.00001 0.00000 0.00001 0.00000 3.44429 A1 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A2 1.93898 0.00000 0.00000 0.00000 0.00001 1.93898 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A4 1.93900 0.00000 0.00000 0.00000 0.00000 1.93901 A5 1.87191 0.00000 0.00000 0.00000 0.00001 1.87192 A6 1.92967 0.00000 -0.00001 0.00000 -0.00001 1.92966 A7 1.90996 0.00000 0.00000 0.00000 0.00000 1.90996 A8 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A9 1.87193 0.00000 0.00000 0.00002 0.00002 1.87195 A10 1.93898 0.00000 0.00000 -0.00001 -0.00001 1.93897 A11 1.87192 0.00000 -0.00001 0.00000 -0.00001 1.87191 A12 1.92962 0.00000 0.00001 -0.00001 0.00000 1.92962 A13 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A14 1.93898 0.00000 0.00000 0.00001 0.00001 1.93900 A15 1.87192 0.00000 -0.00001 0.00001 0.00000 1.87192 A16 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A17 1.87188 0.00000 0.00000 -0.00002 -0.00001 1.87187 A18 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A19 1.79319 0.00000 0.00000 -0.00004 -0.00004 1.79315 A20 1.79327 0.00000 0.00000 0.00002 0.00002 1.79329 A21 1.79321 0.00001 0.00000 -0.00001 0.00000 1.79321 D1 1.18752 0.00000 -0.00001 0.00001 0.00000 1.18752 D2 3.04526 0.00000 0.00000 -0.00001 -0.00001 3.04525 D3 -3.04550 0.00000 -0.00001 0.00001 0.00000 -3.04550 D4 -1.18776 0.00000 -0.00001 0.00000 -0.00001 -1.18777 D5 -0.92897 0.00000 -0.00001 0.00001 0.00000 -0.92897 D6 0.92877 0.00000 0.00000 0.00000 -0.00001 0.92876 D7 3.04461 0.00000 -0.00001 0.00008 0.00007 3.04467 D8 1.18682 0.00000 -0.00001 0.00007 0.00006 1.18688 D9 -1.18839 0.00000 -0.00001 0.00009 0.00008 -1.18831 D10 -3.04617 0.00000 -0.00001 0.00008 0.00007 -3.04610 D11 0.92809 0.00000 -0.00001 0.00007 0.00006 0.92815 D12 -0.92970 0.00000 -0.00001 0.00007 0.00005 -0.92964 D13 1.18760 0.00000 0.00000 0.00006 0.00006 1.18766 D14 3.04532 0.00000 0.00000 0.00002 0.00002 3.04534 D15 -3.04541 0.00000 -0.00001 0.00006 0.00005 -3.04536 D16 -1.18768 0.00000 -0.00001 0.00002 0.00001 -1.18767 D17 -0.92891 0.00000 -0.00001 0.00005 0.00004 -0.92887 D18 0.92881 0.00000 0.00000 0.00001 0.00001 0.92881 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-5.948866D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665946 -0.875354 0.489373 2 1 0 0.315903 0.158533 0.499820 3 1 0 0.319197 -1.385279 1.390093 4 1 0 1.753173 -0.921149 0.405914 5 6 0 0.663441 -0.873642 -2.358269 6 1 0 0.315778 -1.383019 -3.258947 7 1 0 0.312755 0.160040 -2.367352 8 1 0 1.750816 -0.918834 -2.276328 9 6 0 0.668857 -3.340767 -0.935991 10 1 0 0.322216 -3.867488 -0.044945 11 1 0 0.320545 -3.866314 -1.827075 12 1 0 1.755910 -3.243688 -0.936951 13 16 0 -0.120558 -1.697953 -0.934225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091584 1.782120 0.000000 4 H 1.091387 1.800076 1.800088 0.000000 5 C 2.847644 3.058569 3.798750 2.971613 0.000000 6 H 3.798716 4.062599 4.649042 3.963664 1.091583 7 H 3.059030 2.867174 4.062813 3.306777 1.091587 8 H 2.971184 3.305555 3.963553 2.682244 1.091394 9 C 2.847795 3.798846 3.058899 2.971701 2.847738 10 H 3.058842 4.062714 2.867177 3.306331 3.798817 11 H 3.798826 4.649070 4.062722 3.963920 3.058730 12 H 2.971772 3.963967 3.306503 2.682812 2.971658 13 S 1.822605 2.386110 2.386128 2.431104 1.822648 6 7 8 9 10 6 H 0.000000 7 H 1.782129 0.000000 8 H 1.800095 1.800076 0.000000 9 C 3.058360 3.798849 2.972019 0.000000 10 H 4.062319 4.649155 3.964155 1.091585 0.000000 11 H 2.866537 4.062449 3.306832 1.091582 1.782131 12 H 3.305712 3.964102 2.683077 1.091380 1.800078 13 S 2.386190 2.386158 2.431112 1.822640 2.386158 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.386114 2.431139 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 -1.099308 -1.222559 0.265465 2 1 0 -2.113305 -1.017507 -0.082853 3 1 0 -0.788201 -2.209168 -0.082920 4 1 0 -1.035582 -1.151739 1.352686 5 6 0 -0.509213 1.563274 0.265431 6 1 0 0.175706 2.338851 -0.082304 7 1 0 -1.518953 1.787387 -0.083513 8 1 0 -0.480449 1.472429 1.352658 9 6 0 1.608491 -0.340652 0.265477 10 1 0 1.938037 -1.321289 -0.082818 11 1 0 2.307233 0.422181 -0.082943 12 1 0 1.515318 -0.320840 1.352692 13 16 0 0.000024 -0.000043 -0.521183 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075275 5.9069800 3.6665368 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 185.9420082931 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.000004 0.000003 -0.032168 Ang= 3.69 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274041 A.U. after 4 cycles NFock= 4 Conv=0.85D-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 -0.000002476 0.000002446 0.000012897 2 1 0.000001489 0.000000369 -0.000001964 3 1 0.000002126 -0.000001044 0.000001100 4 1 0.000003489 -0.000006696 0.000003074 5 6 0.000002639 -0.000007544 0.000006425 6 1 -0.000000327 -0.000003878 0.000003353 7 1 0.000001247 -0.000001675 0.000002208 8 1 -0.000010958 -0.000003271 -0.000001657 9 6 -0.000006098 -0.000011748 0.000009646 10 1 0.000000350 0.000002696 0.000001505 11 1 0.000000261 -0.000002729 -0.000001419 12 1 0.000009459 -0.000001488 0.000002197 13 16 -0.000001201 0.000034560 -0.000037366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037366 RMS 0.000009484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021489 RMS 0.000007408 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= 1.77D-06 DEPred=-5.95D-10 R=-2.98D+03 Trust test=-2.98D+03 RLast= 1.95D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01825 0.04315 0.04749 0.06466 0.07548 Eigenvalues --- 0.09864 0.10063 0.10151 0.10891 0.11598 Eigenvalues --- 0.12122 0.15532 0.15946 0.16004 0.16435 Eigenvalues --- 0.17959 0.18286 0.21684 0.22764 0.24275 Eigenvalues --- 0.28401 0.33187 0.36608 0.36958 0.37230 Eigenvalues --- 0.37261 0.37312 0.37731 0.43521 0.49410 Eigenvalues --- 0.81996 1.17054 1.36876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.25018 0.41958 -0.06723 0.21654 0.18093 Iteration 1 RMS(Cart)= 0.00005521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 0.00000 -0.00001 0.00001 0.00000 2.06242 R4 3.44423 0.00001 0.00000 0.00002 0.00002 3.44425 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06244 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R8 3.44430 -0.00002 -0.00002 0.00003 0.00000 3.44431 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06241 0.00001 0.00001 0.00001 0.00001 2.06242 R12 3.44429 0.00002 0.00000 0.00002 0.00002 3.44431 A1 1.90995 0.00000 0.00000 0.00001 0.00001 1.90996 A2 1.93898 0.00000 0.00000 0.00000 0.00000 1.93899 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A4 1.93901 0.00000 0.00001 -0.00001 -0.00001 1.93900 A5 1.87192 0.00000 -0.00001 0.00000 -0.00001 1.87191 A6 1.92966 0.00000 0.00000 0.00000 -0.00001 1.92966 A7 1.90996 0.00000 0.00000 0.00001 0.00002 1.90998 A8 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A9 1.87195 -0.00001 -0.00003 0.00000 -0.00002 1.87193 A10 1.93897 0.00000 0.00001 0.00000 0.00001 1.93898 A11 1.87191 0.00000 0.00000 -0.00001 -0.00001 1.87190 A12 1.92962 0.00000 0.00001 0.00000 0.00001 1.92963 A13 1.90997 0.00000 0.00000 0.00001 0.00001 1.90998 A14 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 A15 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A16 1.93899 0.00000 0.00000 0.00000 0.00000 1.93900 A17 1.87187 0.00000 0.00002 0.00000 0.00002 1.87188 A18 1.92968 0.00000 -0.00001 0.00000 -0.00002 1.92966 A19 1.79315 0.00002 0.00005 0.00000 0.00005 1.79320 A20 1.79329 -0.00002 -0.00002 -0.00001 -0.00003 1.79325 A21 1.79321 0.00000 -0.00001 0.00001 0.00000 1.79321 D1 1.18752 0.00000 0.00000 0.00000 -0.00001 1.18752 D2 3.04525 0.00000 0.00000 0.00001 0.00000 3.04526 D3 -3.04550 0.00000 0.00000 0.00001 0.00001 -3.04549 D4 -1.18777 0.00000 0.00000 0.00002 0.00002 -1.18775 D5 -0.92897 -0.00001 0.00000 0.00000 -0.00001 -0.92898 D6 0.92876 0.00000 0.00000 0.00001 0.00000 0.92876 D7 3.04467 -0.00001 -0.00009 0.00000 -0.00010 3.04458 D8 1.18688 0.00001 -0.00008 0.00001 -0.00008 1.18681 D9 -1.18831 -0.00001 -0.00010 0.00001 -0.00009 -1.18840 D10 -3.04610 0.00001 -0.00009 0.00002 -0.00007 -3.04617 D11 0.92815 -0.00001 -0.00008 0.00000 -0.00008 0.92807 D12 -0.92964 0.00001 -0.00007 0.00001 -0.00006 -0.92970 D13 1.18766 -0.00001 -0.00007 0.00001 -0.00006 1.18760 D14 3.04534 0.00001 -0.00003 0.00001 -0.00002 3.04533 D15 -3.04536 -0.00001 -0.00006 0.00002 -0.00004 -3.04540 D16 -1.18767 0.00001 -0.00002 0.00002 0.00000 -1.18767 D17 -0.92887 -0.00001 -0.00005 0.00002 -0.00003 -0.92890 D18 0.92881 0.00001 -0.00001 0.00002 0.00001 0.92883 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000162 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-1.062837D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665953 -0.875375 0.489405 2 1 0 0.315943 0.158522 0.499879 3 1 0 0.319179 -1.385331 1.390097 4 1 0 1.753180 -0.921205 0.405960 5 6 0 0.663441 -0.873629 -2.358308 6 1 0 0.315814 -1.383079 -3.258957 7 1 0 0.312703 0.160033 -2.367437 8 1 0 1.750815 -0.918770 -2.276360 9 6 0 0.668847 -3.340747 -0.935989 10 1 0 0.322215 -3.867437 -0.044921 11 1 0 0.320536 -3.866319 -1.827059 12 1 0 1.755906 -3.243662 -0.936947 13 16 0 -0.120553 -1.697914 -0.934244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091583 1.782128 0.000000 4 H 1.091388 1.800078 1.800083 0.000000 5 C 2.847715 3.058648 3.798802 2.971695 0.000000 6 H 3.798761 4.062682 4.649056 3.963707 1.091583 7 H 3.059150 2.867319 4.062912 3.306929 1.091585 8 H 2.971239 3.305589 3.963605 2.682322 1.091391 9 C 2.847774 3.798835 3.058855 2.971665 2.847753 10 H 3.058774 4.062658 2.867078 3.306242 3.798826 11 H 3.798825 4.649087 4.062683 3.963905 3.058759 12 H 2.971744 3.963940 3.306465 2.682762 2.971667 13 S 1.822619 2.386125 2.386133 2.431111 1.822650 6 7 8 9 10 6 H 0.000000 7 H 1.782137 0.000000 8 H 1.800086 1.800076 0.000000 9 C 3.058313 3.798861 2.972074 0.000000 10 H 4.062278 4.649159 3.964196 1.091584 0.000000 11 H 2.866502 4.062460 3.306904 1.091583 1.782139 12 H 3.305657 3.964124 2.683128 1.091387 1.800077 13 S 2.386175 2.386152 2.431123 1.822651 2.386161 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.386139 2.431140 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 -1.119946 -1.203704 0.265462 2 1 0 -2.130319 -0.981433 -0.082819 3 1 0 -0.825654 -2.195446 -0.082956 4 1 0 -1.054990 -1.134011 1.352684 5 6 0 -0.482503 1.571750 0.265444 6 1 0 0.215593 2.335506 -0.082252 7 1 0 -1.488248 1.813073 -0.083549 8 1 0 -0.455339 1.480424 1.352667 9 6 0 1.602449 -0.368011 0.265461 10 1 0 1.915207 -1.354129 -0.082835 11 1 0 2.314104 0.382794 -0.082953 12 1 0 1.509622 -0.346624 1.352682 13 16 0 0.000002 -0.000022 -0.521179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073100 5.9070959 3.6664890 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 185.9412637685 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000006 -0.000004 0.008516 Ang= -0.98 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274885 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000795 0.000003242 0.000005881 2 1 0.000001182 0.000000007 -0.000000878 3 1 0.000000662 -0.000001037 0.000001343 4 1 0.000003777 -0.000004817 0.000001358 5 6 0.000001655 -0.000008816 0.000009800 6 1 -0.000001245 -0.000002427 0.000003134 7 1 0.000000842 0.000000063 0.000000253 8 1 -0.000007829 -0.000002431 -0.000000335 9 6 -0.000001506 -0.000006782 0.000009218 10 1 -0.000000834 0.000001652 0.000000945 11 1 -0.000000153 -0.000002478 -0.000000596 12 1 0.000003802 -0.000002003 0.000002052 13 16 0.000000442 0.000025827 -0.000032175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032175 RMS 0.000007547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021481 RMS 0.000005642 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -8.45D-07 DEPred=-1.06D-09 R= 7.95D+02 Trust test= 7.95D+02 RLast= 2.31D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.02387 0.04732 0.06062 0.07187 Eigenvalues --- 0.07592 0.10002 0.10072 0.10262 0.10934 Eigenvalues --- 0.13211 0.14890 0.15527 0.15893 0.15993 Eigenvalues --- 0.16175 0.17009 0.20438 0.22290 0.24321 Eigenvalues --- 0.26799 0.29351 0.36182 0.37041 0.37065 Eigenvalues --- 0.37217 0.37238 0.37555 0.38709 0.44924 Eigenvalues --- 0.49390 0.82666 1.11758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.36841193D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.48643 -0.91557 0.31019 -0.19168 0.31064 Iteration 1 RMS(Cart)= 0.00005560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 0.00000 0.00000 0.00001 0.00001 2.06243 R4 3.44425 0.00001 0.00001 0.00001 0.00002 3.44427 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06243 -0.00001 -0.00001 0.00000 0.00000 2.06242 R8 3.44431 -0.00002 -0.00001 0.00001 0.00000 3.44431 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06242 0.00001 0.00001 0.00000 0.00001 2.06243 R12 3.44431 0.00001 0.00001 0.00001 0.00002 3.44433 A1 1.90996 0.00000 0.00000 0.00001 0.00001 1.90998 A2 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A3 1.87190 0.00000 0.00000 0.00002 0.00002 1.87192 A4 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A5 1.87191 0.00000 -0.00001 -0.00001 -0.00001 1.87190 A6 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92964 A7 1.90998 0.00000 0.00001 0.00001 0.00002 1.91000 A8 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A9 1.87193 -0.00001 -0.00002 0.00000 -0.00002 1.87191 A10 1.93898 0.00000 0.00001 -0.00001 0.00001 1.93899 A11 1.87190 0.00000 -0.00001 0.00000 -0.00001 1.87189 A12 1.92963 0.00000 0.00002 0.00000 0.00001 1.92964 A13 1.90998 0.00000 0.00000 0.00000 0.00000 1.90999 A14 1.93899 0.00000 -0.00001 0.00000 -0.00001 1.93898 A15 1.87191 0.00000 0.00000 0.00000 -0.00001 1.87190 A16 1.93900 0.00000 0.00001 -0.00001 0.00000 1.93899 A17 1.87188 0.00000 0.00002 0.00001 0.00003 1.87191 A18 1.92966 0.00000 -0.00002 0.00001 -0.00001 1.92964 A19 1.79320 0.00001 0.00005 -0.00002 0.00003 1.79323 A20 1.79325 -0.00002 -0.00003 -0.00003 -0.00006 1.79319 A21 1.79321 0.00000 -0.00001 0.00002 0.00001 1.79322 D1 1.18752 0.00000 0.00000 0.00000 0.00000 1.18752 D2 3.04526 0.00000 0.00000 0.00000 0.00000 3.04526 D3 -3.04549 0.00000 0.00000 0.00001 0.00002 -3.04547 D4 -1.18775 0.00000 0.00000 0.00002 0.00002 -1.18773 D5 -0.92898 0.00000 0.00000 -0.00002 -0.00001 -0.92899 D6 0.92876 0.00000 0.00000 -0.00001 -0.00001 0.92875 D7 3.04458 -0.00001 -0.00007 -0.00001 -0.00009 3.04449 D8 1.18681 0.00001 -0.00006 0.00002 -0.00004 1.18677 D9 -1.18840 -0.00001 -0.00008 0.00000 -0.00009 -1.18849 D10 -3.04617 0.00001 -0.00007 0.00003 -0.00004 -3.04621 D11 0.92807 -0.00001 -0.00007 -0.00001 -0.00008 0.92799 D12 -0.92970 0.00001 -0.00005 0.00002 -0.00003 -0.92974 D13 1.18760 0.00000 -0.00006 0.00003 -0.00003 1.18757 D14 3.04533 0.00000 -0.00001 0.00001 -0.00001 3.04532 D15 -3.04540 0.00000 -0.00005 0.00004 -0.00001 -3.04541 D16 -1.18767 0.00000 0.00000 0.00001 0.00001 -1.18766 D17 -0.92890 0.00000 -0.00004 0.00003 -0.00001 -0.92891 D18 0.92883 0.00001 0.00001 0.00001 0.00001 0.92884 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000155 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-2.524042D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665959 -0.875402 0.489415 2 1 0 0.315993 0.158509 0.499932 3 1 0 0.319165 -1.385394 1.390079 4 1 0 1.753188 -0.921287 0.405968 5 6 0 0.663437 -0.873611 -2.358344 6 1 0 0.315838 -1.383118 -3.258971 7 1 0 0.312656 0.160035 -2.367503 8 1 0 1.750808 -0.918711 -2.276381 9 6 0 0.668838 -3.340721 -0.935973 10 1 0 0.322197 -3.867382 -0.044891 11 1 0 0.320560 -3.866333 -1.827033 12 1 0 1.755903 -3.243621 -0.936909 13 16 0 -0.120563 -1.697878 -0.934273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091583 1.782135 0.000000 4 H 1.091392 1.800089 1.800081 0.000000 5 C 2.847760 3.058714 3.798830 2.971742 0.000000 6 H 3.798784 4.062753 4.649051 3.963716 1.091582 7 H 3.059237 2.867437 4.062980 3.307043 1.091584 8 H 2.971262 3.305603 3.963624 2.682351 1.091388 9 C 2.847725 3.798806 3.058773 2.971579 2.847770 10 H 3.058693 4.062594 2.866952 3.306129 3.798838 11 H 3.798803 4.649101 4.062619 3.963839 3.058797 12 H 2.971673 3.963879 3.306371 2.682640 2.971684 13 S 1.822628 2.386147 2.386130 2.431108 1.822649 6 7 8 9 10 6 H 0.000000 7 H 1.782147 0.000000 8 H 1.800082 1.800077 0.000000 9 C 3.058289 3.798873 2.972118 0.000000 10 H 4.062255 4.649162 3.964233 1.091586 0.000000 11 H 2.866500 4.062488 3.306963 1.091584 1.782144 12 H 3.305636 3.964144 2.683173 1.091393 1.800080 13 S 2.386156 2.386141 2.431128 1.822660 2.386166 11 12 13 11 H 0.000000 12 H 1.800084 0.000000 13 S 2.386170 2.431142 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 0.712063 -1.481941 0.265460 2 1 0 0.136445 -2.341566 -0.082774 3 1 0 1.742799 -1.569794 -0.082991 4 1 0 0.670921 -1.395989 1.352684 5 6 0 -1.639454 0.124329 0.265464 6 1 0 -2.095755 1.053025 -0.082195 7 1 0 -2.231165 -0.723970 -0.083568 8 1 0 -1.544512 0.116248 1.352684 9 6 0 0.927405 1.357630 0.265449 10 1 0 1.959644 1.288945 -0.082868 11 1 0 0.488092 2.294217 -0.082924 12 1 0 0.873642 1.278981 1.352677 13 16 0 -0.000012 -0.000013 -0.521185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072588 5.9070941 3.6664820 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 185.9409085290 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.826109 -0.000005 -0.000007 -0.563511 Ang= -68.60 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275264 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000048 0.000004291 0.000007439 2 1 0.000001196 -0.000000399 -0.000001960 3 1 0.000000141 -0.000001130 0.000000749 4 1 0.000003552 0.000004009 -0.000003927 5 6 -0.000000136 0.000000046 0.000008546 6 1 -0.000001790 0.000000991 -0.000000604 7 1 0.000001296 0.000000440 -0.000000837 8 1 -0.000001003 -0.000000624 0.000000027 9 6 0.000002567 0.000003768 0.000003506 10 1 -0.000000341 0.000001836 -0.000000983 11 1 -0.000000399 0.000002105 -0.000000894 12 1 -0.000009171 -0.000002576 0.000004250 13 16 0.000004135 -0.000012757 -0.000015313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015313 RMS 0.000004451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008922 RMS 0.000003436 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -3.78D-07 DEPred=-2.52D-09 R= 1.50D+02 Trust test= 1.50D+02 RLast= 1.92D-04 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.01650 0.03786 0.04966 0.06854 Eigenvalues --- 0.08222 0.09669 0.10177 0.10414 0.10878 Eigenvalues --- 0.12148 0.14102 0.14729 0.15986 0.16078 Eigenvalues --- 0.16675 0.17639 0.19307 0.21258 0.24117 Eigenvalues --- 0.30955 0.31640 0.34904 0.36844 0.37039 Eigenvalues --- 0.37253 0.37315 0.37419 0.38279 0.54651 Eigenvalues --- 0.63756 0.99692 1.09088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.44256 0.41807 -0.09837 0.90957 -1.67182 Iteration 1 RMS(Cart)= 0.00009475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R3 2.06243 0.00000 0.00001 0.00001 0.00002 2.06245 R4 3.44427 0.00001 0.00002 0.00001 0.00003 3.44430 R5 2.06279 0.00000 0.00000 0.00000 -0.00001 2.06278 R6 2.06280 0.00000 0.00001 0.00000 0.00001 2.06281 R7 2.06242 0.00000 0.00000 0.00000 0.00001 2.06243 R8 3.44431 -0.00001 0.00003 0.00001 0.00004 3.44435 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06243 -0.00001 0.00000 0.00000 0.00000 2.06243 R12 3.44433 -0.00001 0.00003 0.00001 0.00004 3.44436 A1 1.90998 0.00000 0.00001 0.00001 0.00002 1.91000 A2 1.93900 0.00000 -0.00001 0.00001 0.00000 1.93900 A3 1.87192 0.00000 0.00001 0.00001 0.00002 1.87194 A4 1.93899 0.00000 -0.00002 -0.00001 -0.00003 1.93895 A5 1.87190 0.00000 0.00001 -0.00001 0.00000 1.87190 A6 1.92964 0.00000 0.00000 -0.00001 -0.00001 1.92963 A7 1.91000 0.00000 0.00001 0.00001 0.00002 1.91001 A8 1.93900 0.00000 0.00000 0.00002 0.00003 1.93902 A9 1.87191 0.00000 0.00002 0.00002 0.00003 1.87194 A10 1.93899 0.00000 -0.00001 -0.00001 -0.00002 1.93897 A11 1.87189 0.00000 0.00000 -0.00003 -0.00003 1.87186 A12 1.92964 0.00000 -0.00002 -0.00001 -0.00003 1.92961 A13 1.90999 0.00000 0.00001 0.00001 0.00002 1.91001 A14 1.93898 0.00000 -0.00001 0.00000 -0.00001 1.93897 A15 1.87190 0.00000 0.00000 -0.00001 -0.00001 1.87189 A16 1.93899 0.00000 -0.00002 0.00000 -0.00003 1.93897 A17 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A18 1.92964 0.00000 0.00003 0.00000 0.00003 1.92968 A19 1.79323 -0.00001 -0.00003 -0.00001 -0.00004 1.79320 A20 1.79319 0.00000 0.00000 -0.00004 -0.00004 1.79315 A21 1.79322 0.00001 0.00003 0.00003 0.00006 1.79328 D1 1.18752 0.00000 0.00000 0.00000 0.00000 1.18752 D2 3.04526 0.00000 0.00003 0.00002 0.00004 3.04530 D3 -3.04547 0.00000 0.00002 0.00001 0.00004 -3.04544 D4 -1.18773 0.00000 0.00005 0.00003 0.00008 -1.18765 D5 -0.92899 0.00000 0.00001 -0.00001 -0.00001 -0.92900 D6 0.92875 0.00001 0.00003 0.00000 0.00003 0.92879 D7 3.04449 0.00000 0.00005 0.00004 0.00010 3.04459 D8 1.18677 0.00000 0.00006 0.00008 0.00013 1.18690 D9 -1.18849 0.00000 0.00007 0.00005 0.00012 -1.18837 D10 -3.04621 0.00000 0.00007 0.00008 0.00016 -3.04605 D11 0.92799 0.00000 0.00005 0.00001 0.00006 0.92805 D12 -0.92974 0.00000 0.00005 0.00005 0.00010 -0.92964 D13 1.18757 0.00000 0.00004 0.00007 0.00012 1.18768 D14 3.04532 0.00000 0.00002 0.00006 0.00008 3.04540 D15 -3.04541 0.00000 0.00005 0.00008 0.00013 -3.04528 D16 -1.18766 0.00000 0.00003 0.00006 0.00010 -1.18756 D17 -0.92891 0.00001 0.00004 0.00008 0.00012 -0.92880 D18 0.92884 0.00000 0.00002 0.00007 0.00008 0.92892 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000343 0.000060 NO RMS Displacement 0.000095 0.000040 NO Predicted change in Energy=-2.181989D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665959 -0.875402 0.489369 2 1 0 0.315983 0.158501 0.499908 3 1 0 0.319225 -1.385421 1.390045 4 1 0 1.753197 -0.921280 0.405894 5 6 0 0.663413 -0.873579 -2.358375 6 1 0 0.315770 -1.382984 -3.259037 7 1 0 0.312688 0.160093 -2.367414 8 1 0 1.750784 -0.918730 -2.276412 9 6 0 0.668845 -3.340756 -0.935919 10 1 0 0.322101 -3.867408 -0.044874 11 1 0 0.320688 -3.866365 -1.827029 12 1 0 1.755911 -3.243677 -0.936727 13 16 0 -0.120585 -1.697906 -0.934311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091586 1.782147 0.000000 4 H 1.091403 1.800097 1.800071 0.000000 5 C 2.847745 3.058705 3.798828 2.971714 0.000000 6 H 3.798792 4.062739 4.649084 3.963721 1.091578 7 H 3.059128 2.867325 4.062900 3.306912 1.091590 8 H 2.971241 3.305607 3.963593 2.682309 1.091391 9 C 2.847705 3.798804 3.058705 2.971556 2.847871 10 H 3.058718 4.062606 2.866926 3.306191 3.798919 11 H 3.798785 4.649108 4.062591 3.963780 3.058848 12 H 2.971611 3.963853 3.306214 2.682567 2.971867 13 S 1.822643 2.386173 2.386150 2.431122 1.822669 6 7 8 9 10 6 H 0.000000 7 H 1.782158 0.000000 8 H 1.800097 1.800073 0.000000 9 C 3.058497 3.798943 2.972158 0.000000 10 H 4.062418 4.649198 3.964291 1.091584 0.000000 11 H 2.866679 4.062566 3.306913 1.091583 1.782155 12 H 3.305950 3.964266 2.683311 1.091392 1.800070 13 S 2.386196 2.386141 2.431126 1.822679 2.386170 11 12 13 11 H 0.000000 12 H 1.800067 0.000000 13 S 2.386185 2.431183 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 0.178989 -1.634347 0.265444 2 1 0 -0.649611 -2.253783 -0.082796 3 1 0 1.121947 -2.059791 -0.082966 4 1 0 0.168748 -1.539604 1.352678 5 6 0 -1.504958 0.662166 0.265481 6 1 0 -1.626744 1.689700 -0.082205 7 1 0 -2.344941 0.058663 -0.083490 8 1 0 -1.418043 0.623004 1.352700 9 6 0 1.325992 0.972146 0.265460 10 1 0 2.276680 0.564300 -0.082980 11 1 0 1.222923 2.001545 -0.082777 12 1 0 1.249253 0.915733 1.352688 13 16 0 -0.000022 0.000027 -0.521197 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073839 5.9067692 3.6664320 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 185.9395456998 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985683 -0.000009 -0.000007 0.168607 Ang= -19.41 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275176 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000008220 -0.000002171 -0.000007674 2 1 0.000000302 0.000001314 0.000000497 3 1 -0.000001082 0.000002162 -0.000001545 4 1 -0.000009423 0.000004052 -0.000001150 5 6 0.000000551 0.000000829 0.000006252 6 1 -0.000001910 -0.000001768 -0.000002292 7 1 0.000000693 -0.000003544 -0.000001802 8 1 0.000001615 0.000000625 -0.000000010 9 6 0.000000926 0.000007969 -0.000007222 10 1 -0.000001636 0.000001760 -0.000000316 11 1 -0.000002471 -0.000000108 0.000001744 12 1 -0.000008222 0.000002044 -0.000001519 13 16 0.000012437 -0.000013163 0.000015038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015038 RMS 0.000005260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014991 RMS 0.000004542 Search for a local minimum. Step number 20 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= 8.75D-08 DEPred=-2.18D-09 R=-4.01D+01 Trust test=-4.01D+01 RLast= 4.21D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00535 0.01501 0.04316 0.04846 0.06474 Eigenvalues --- 0.07723 0.10045 0.10154 0.10473 0.11872 Eigenvalues --- 0.13016 0.14613 0.15559 0.16045 0.16350 Eigenvalues --- 0.17410 0.18057 0.22290 0.23638 0.26354 Eigenvalues --- 0.29644 0.30005 0.32649 0.36968 0.37221 Eigenvalues --- 0.37245 0.37284 0.37986 0.38691 0.50242 Eigenvalues --- 0.61535 1.09415 1.15893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35093 0.03091 0.28338 0.06259 0.27218 Iteration 1 RMS(Cart)= 0.00006948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06245 -0.00001 -0.00002 0.00000 -0.00002 2.06243 R4 3.44430 -0.00001 -0.00004 0.00000 -0.00004 3.44425 R5 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 R6 2.06281 0.00000 0.00000 0.00000 -0.00001 2.06280 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R8 3.44435 0.00000 -0.00003 -0.00001 -0.00004 3.44430 R9 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06243 -0.00001 -0.00001 0.00000 -0.00001 2.06242 R12 3.44436 -0.00001 -0.00004 -0.00001 -0.00005 3.44431 A1 1.91000 0.00000 -0.00003 0.00000 -0.00003 1.90997 A2 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 A3 1.87194 0.00000 -0.00002 0.00000 -0.00002 1.87192 A4 1.93895 0.00000 0.00003 0.00000 0.00003 1.93898 A5 1.87190 0.00000 0.00001 0.00000 0.00000 1.87191 A6 1.92963 0.00000 0.00002 0.00000 0.00002 1.92965 A7 1.91001 0.00000 -0.00003 0.00000 -0.00002 1.90999 A8 1.93902 0.00000 -0.00001 0.00000 -0.00001 1.93901 A9 1.87194 0.00000 0.00000 -0.00001 -0.00001 1.87192 A10 1.93897 0.00000 0.00001 0.00000 0.00001 1.93898 A11 1.87186 0.00000 0.00003 -0.00001 0.00002 1.87188 A12 1.92961 0.00000 0.00001 0.00001 0.00002 1.92963 A13 1.91001 0.00000 -0.00002 0.00000 -0.00002 1.90999 A14 1.93897 0.00000 0.00001 0.00001 0.00002 1.93899 A15 1.87189 0.00000 0.00002 -0.00001 0.00001 1.87190 A16 1.93897 0.00000 0.00002 0.00000 0.00002 1.93898 A17 1.87191 0.00000 -0.00002 0.00001 -0.00001 1.87190 A18 1.92968 0.00000 -0.00001 -0.00001 -0.00001 1.92966 A19 1.79320 -0.00001 0.00000 0.00000 0.00000 1.79319 A20 1.79315 0.00001 0.00007 0.00000 0.00007 1.79322 A21 1.79328 -0.00001 -0.00005 0.00000 -0.00004 1.79324 D1 1.18752 0.00000 0.00000 0.00000 0.00000 1.18752 D2 3.04530 0.00000 -0.00003 0.00001 -0.00002 3.04528 D3 -3.04544 0.00000 -0.00004 0.00000 -0.00004 -3.04547 D4 -1.18765 0.00000 -0.00007 0.00001 -0.00006 -1.18771 D5 -0.92900 0.00000 0.00002 0.00000 0.00001 -0.92899 D6 0.92879 0.00000 -0.00001 0.00000 -0.00001 0.92877 D7 3.04459 0.00001 0.00001 0.00001 0.00002 3.04461 D8 1.18690 -0.00001 -0.00005 0.00001 -0.00004 1.18686 D9 -1.18837 0.00000 -0.00001 0.00001 0.00000 -1.18837 D10 -3.04605 -0.00001 -0.00007 0.00001 -0.00007 -3.04612 D11 0.92805 0.00000 0.00002 0.00001 0.00003 0.92808 D12 -0.92964 -0.00001 -0.00004 0.00001 -0.00003 -0.92967 D13 1.18768 0.00000 -0.00005 0.00000 -0.00005 1.18763 D14 3.04540 0.00000 -0.00005 0.00001 -0.00004 3.04536 D15 -3.04528 0.00000 -0.00008 0.00000 -0.00007 -3.04535 D16 -1.18756 0.00000 -0.00007 0.00001 -0.00007 -1.18763 D17 -0.92880 0.00000 -0.00007 0.00001 -0.00006 -0.92886 D18 0.92892 0.00000 -0.00007 0.00001 -0.00006 0.92887 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000262 0.000060 NO RMS Displacement 0.000069 0.000040 NO Predicted change in Energy=-1.330615D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665954 -0.875383 0.489385 2 1 0 0.315951 0.158515 0.499884 3 1 0 0.319194 -1.385360 1.390072 4 1 0 1.753184 -0.921224 0.405932 5 6 0 0.663434 -0.873616 -2.358323 6 1 0 0.315781 -1.383042 -3.258975 7 1 0 0.312708 0.160052 -2.367410 8 1 0 1.750806 -0.918767 -2.276384 9 6 0 0.668849 -3.340748 -0.935967 10 1 0 0.322167 -3.867424 -0.044910 11 1 0 0.320597 -3.866336 -1.827052 12 1 0 1.755908 -3.243666 -0.936866 13 16 0 -0.120555 -1.697916 -0.934268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091585 1.782132 0.000000 4 H 1.091391 1.800084 1.800078 0.000000 5 C 2.847709 3.058658 3.798796 2.971688 0.000000 6 H 3.798755 4.062687 4.649049 3.963704 1.091582 7 H 3.059115 2.867297 4.062882 3.306895 1.091586 8 H 2.971239 3.305603 3.963599 2.682318 1.091389 9 C 2.847747 3.798822 3.058799 2.971628 2.847783 10 H 3.058753 4.062638 2.867023 3.306231 3.798846 11 H 3.798809 4.649095 4.062650 3.963863 3.058785 12 H 2.971692 3.963908 3.306371 2.682695 2.971730 13 S 1.822620 2.386140 2.386132 2.431108 1.822647 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800093 1.800072 0.000000 9 C 3.058372 3.798877 2.972094 0.000000 10 H 4.062316 4.649156 3.964223 1.091585 0.000000 11 H 2.866562 4.062493 3.306896 1.091584 1.782142 12 H 3.305765 3.964161 2.683187 1.091386 1.800076 13 S 2.386168 2.386139 2.431119 1.822652 2.386153 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386153 2.431145 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 -0.467663 -1.576210 0.265453 2 1 0 -1.471450 -1.826560 -0.082821 3 1 0 0.237049 -2.333539 -0.082962 4 1 0 -0.440471 -1.484899 1.352677 5 6 0 -1.131256 1.193102 0.265453 6 1 0 -0.845753 2.187655 -0.082260 7 1 0 -2.139372 0.961857 -0.083525 8 1 0 -1.066294 1.123391 1.352675 9 6 0 1.598907 0.383114 0.265460 10 1 0 2.317621 -0.360966 -0.082895 11 1 0 1.902352 1.372119 -0.082887 12 1 0 1.506276 0.360915 1.352682 13 16 0 0.000007 0.000000 -0.521180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073346 5.9070758 3.6664919 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 185.9412874094 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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\pjm_sch33_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980315 0.000010 0.000008 0.197440 Ang= 22.77 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275308 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002158 -0.000008188 0.000001873 2 1 0.000000120 0.000000478 0.000000364 3 1 0.000000670 -0.000001447 -0.000002443 4 1 -0.000007467 0.000001779 -0.000002099 5 6 0.000000423 0.000002215 0.000005000 6 1 -0.000000880 0.000000131 -0.000000949 7 1 0.000001152 -0.000000933 0.000000371 8 1 0.000003411 -0.000007129 -0.000003695 9 6 -0.000001085 -0.000005039 -0.000005512 10 1 -0.000000375 -0.000001102 -0.000000306 11 1 -0.000001603 0.000000423 -0.000000457 12 1 0.000002903 -0.000000754 -0.000002813 13 16 0.000000575 0.000019566 0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019566 RMS 0.000004621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014093 RMS 0.000004342 Search for a local minimum. Step number 21 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.32D-07 DEPred=-1.33D-09 R= 9.90D+01 Trust test= 9.90D+01 RLast= 2.35D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 1 -1 0 0 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00108 0.00884 0.01444 0.02197 0.05264 Eigenvalues --- 0.06634 0.07565 0.08808 0.10123 0.10452 Eigenvalues --- 0.10657 0.12843 0.14323 0.15478 0.15649 Eigenvalues --- 0.16059 0.16523 0.18114 0.20637 0.24212 Eigenvalues --- 0.26959 0.29121 0.33332 0.36398 0.36947 Eigenvalues --- 0.37092 0.37226 0.37333 0.37435 0.38765 Eigenvalues --- 0.61876 1.00130 1.41258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.69757042D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.02243 0.33215 0.43689 -0.05474 0.30813 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06278 R2 2.06280 0.00000 0.00000 0.00001 0.00001 2.06280 R3 2.06243 -0.00001 0.00001 -0.00002 -0.00002 2.06241 R4 3.44425 -0.00001 0.00001 -0.00001 0.00000 3.44426 R5 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 R6 2.06280 0.00000 0.00000 0.00000 0.00001 2.06280 R7 2.06243 0.00000 0.00000 -0.00002 -0.00001 2.06241 R8 3.44430 0.00000 0.00002 -0.00003 -0.00001 3.44429 R9 2.06280 0.00000 0.00000 -0.00002 -0.00002 2.06278 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06242 0.00000 0.00001 -0.00002 -0.00001 2.06241 R12 3.44431 0.00001 0.00002 0.00000 0.00002 3.44433 A1 1.90997 0.00000 0.00001 -0.00003 -0.00003 1.90994 A2 1.93899 0.00000 0.00000 -0.00002 -0.00001 1.93898 A3 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A4 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A5 1.87191 0.00000 0.00000 0.00002 0.00002 1.87193 A6 1.92965 0.00000 -0.00001 0.00003 0.00003 1.92967 A7 1.90999 0.00000 0.00000 -0.00002 -0.00001 1.90998 A8 1.93901 0.00000 0.00000 0.00004 0.00003 1.93904 A9 1.87192 0.00000 0.00000 0.00001 0.00001 1.87194 A10 1.93898 0.00000 0.00000 0.00000 0.00001 1.93898 A11 1.87188 0.00000 0.00000 -0.00001 -0.00001 1.87187 A12 1.92963 0.00000 -0.00001 -0.00002 -0.00002 1.92961 A13 1.90999 0.00000 0.00000 0.00001 0.00001 1.91000 A14 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A15 1.87190 0.00000 0.00000 -0.00002 -0.00002 1.87188 A16 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A17 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A18 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A19 1.79319 0.00001 0.00000 0.00002 0.00002 1.79322 A20 1.79322 0.00001 -0.00002 0.00001 -0.00001 1.79321 A21 1.79324 -0.00001 0.00000 0.00000 0.00000 1.79324 D1 1.18752 0.00001 0.00000 0.00003 0.00003 1.18754 D2 3.04528 0.00000 -0.00001 0.00004 0.00003 3.04531 D3 -3.04547 0.00001 0.00001 0.00000 0.00000 -3.04547 D4 -1.18771 0.00000 0.00000 0.00001 0.00001 -1.18771 D5 -0.92899 0.00001 0.00000 0.00003 0.00003 -0.92895 D6 0.92877 0.00000 -0.00001 0.00004 0.00004 0.92881 D7 3.04461 0.00000 -0.00004 0.00005 0.00002 3.04462 D8 1.18686 0.00000 -0.00001 0.00004 0.00002 1.18688 D9 -1.18837 0.00000 -0.00003 0.00003 0.00000 -1.18837 D10 -3.04612 0.00000 -0.00001 0.00001 0.00000 -3.04612 D11 0.92808 0.00001 -0.00003 0.00001 -0.00002 0.92807 D12 -0.92967 0.00000 -0.00001 0.00000 -0.00001 -0.92968 D13 1.18763 0.00000 0.00000 -0.00001 -0.00002 1.18761 D14 3.04536 0.00000 -0.00001 0.00001 0.00000 3.04536 D15 -3.04535 0.00000 0.00000 -0.00002 -0.00002 -3.04537 D16 -1.18763 0.00000 0.00000 0.00001 0.00000 -1.18762 D17 -0.92886 0.00000 0.00000 -0.00001 -0.00001 -0.92887 D18 0.92887 0.00000 -0.00001 0.00002 0.00001 0.92888 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000055 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-1.924800D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0961 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.253 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0956 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2524 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5607 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4343 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0973 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2534 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0951 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2511 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5598 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4342 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0957 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2519 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0956 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2519 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5616 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7425 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7442 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0398 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4816 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4928 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.051 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.227 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.2148 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4431 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0019 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0887 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.5299 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1752 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.266 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0464 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4863 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4859 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.046 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2198 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665954 -0.875383 0.489385 2 1 0 0.315951 0.158515 0.499884 3 1 0 0.319194 -1.385360 1.390072 4 1 0 1.753184 -0.921224 0.405932 5 6 0 0.663434 -0.873616 -2.358323 6 1 0 0.315781 -1.383042 -3.258975 7 1 0 0.312708 0.160052 -2.367410 8 1 0 1.750806 -0.918767 -2.276384 9 6 0 0.668849 -3.340748 -0.935967 10 1 0 0.322167 -3.867424 -0.044910 11 1 0 0.320597 -3.866336 -1.827052 12 1 0 1.755908 -3.243666 -0.936866 13 16 0 -0.120555 -1.697916 -0.934268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091585 1.782132 0.000000 4 H 1.091391 1.800084 1.800078 0.000000 5 C 2.847709 3.058658 3.798796 2.971688 0.000000 6 H 3.798755 4.062687 4.649049 3.963704 1.091582 7 H 3.059115 2.867297 4.062882 3.306895 1.091586 8 H 2.971239 3.305603 3.963599 2.682318 1.091389 9 C 2.847747 3.798822 3.058799 2.971628 2.847783 10 H 3.058753 4.062638 2.867023 3.306231 3.798846 11 H 3.798809 4.649095 4.062650 3.963863 3.058785 12 H 2.971692 3.963908 3.306371 2.682695 2.971730 13 S 1.822620 2.386140 2.386132 2.431108 1.822647 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800093 1.800072 0.000000 9 C 3.058372 3.798877 2.972094 0.000000 10 H 4.062316 4.649156 3.964223 1.091585 0.000000 11 H 2.866562 4.062493 3.306896 1.091584 1.782142 12 H 3.305765 3.964161 2.683187 1.091386 1.800076 13 S 2.386168 2.386139 2.431119 1.822652 2.386153 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386153 2.431145 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 -0.467663 -1.576210 0.265453 2 1 0 -1.471450 -1.826560 -0.082821 3 1 0 0.237049 -2.333539 -0.082962 4 1 0 -0.440471 -1.484899 1.352677 5 6 0 -1.131256 1.193102 0.265453 6 1 0 -0.845753 2.187655 -0.082260 7 1 0 -2.139372 0.961857 -0.083525 8 1 0 -1.066294 1.123391 1.352675 9 6 0 1.598907 0.383114 0.265460 10 1 0 2.317621 -0.360966 -0.082895 11 1 0 1.902352 1.372119 -0.082887 12 1 0 1.506276 0.360915 1.352682 13 16 0 0.000007 0.000000 -0.521180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073346 5.9070758 3.6664919 ********************************************************************** 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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02777 -0.02775 -0.00496 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48793 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59304 0.59311 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71070 0.71073 0.71731 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10800 1.10801 1.21620 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81889 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162912 0.381889 0.381890 0.376172 -0.030111 0.002099 2 H 0.381889 0.462084 -0.014793 -0.018449 -0.000572 0.000001 3 H 0.381890 -0.014793 0.462083 -0.018449 0.002099 -0.000053 4 H 0.376172 -0.018449 -0.018449 0.492234 -0.004102 0.000005 5 C -0.030111 -0.000572 0.002099 -0.004102 5.162911 0.381887 6 H 0.002099 0.000001 -0.000053 0.000005 0.381887 0.462088 7 H -0.000570 0.001493 0.000001 -0.000282 0.381891 -0.014792 8 H -0.004104 -0.000283 0.000005 0.004027 0.376171 -0.018446 9 C -0.030109 0.002099 -0.000573 -0.004102 -0.030112 -0.000575 10 H -0.000572 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000052 0.000001 0.000005 -0.000574 0.001495 12 H -0.004101 0.000005 -0.000283 0.004024 -0.004098 -0.000283 13 S 0.250601 -0.030590 -0.030590 -0.032215 0.250601 -0.030586 7 8 9 10 11 12 1 C -0.000570 -0.004104 -0.030109 -0.000572 0.002099 -0.004101 2 H 0.001493 -0.000283 0.002099 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000573 0.001494 0.000001 -0.000283 4 H -0.000282 0.004027 -0.004102 -0.000283 0.000005 0.004024 5 C 0.381891 0.376171 -0.030112 0.002099 -0.000574 -0.004098 6 H -0.014792 -0.018446 -0.000575 0.000001 0.001495 -0.000283 7 H 0.462075 -0.018452 0.002099 -0.000052 0.000001 0.000005 8 H -0.018452 0.492235 -0.004097 0.000005 -0.000282 0.004020 9 C 0.002099 -0.004097 5.162912 0.381888 0.381890 0.376169 10 H -0.000052 0.000005 0.381888 0.462081 -0.014792 -0.018450 11 H 0.000001 -0.000282 0.381890 -0.014792 0.462079 -0.018449 12 H 0.000005 0.004020 0.376169 -0.018450 -0.018449 0.492233 13 S -0.030592 -0.032215 0.250607 -0.030590 -0.030588 -0.032214 13 1 C 0.250601 2 H -0.030590 3 H -0.030590 4 H -0.032215 5 C 0.250601 6 H -0.030586 7 H -0.030592 8 H -0.032215 9 C 0.250607 10 H -0.030590 11 H -0.030588 12 H -0.032214 13 S 14.971351 Mulliken charges: 1 1 C -0.488095 2 H 0.217169 3 H 0.217169 4 H 0.201415 5 C -0.488091 6 H 0.217158 7 H 0.217178 8 H 0.201416 9 C -0.488098 10 H 0.217170 11 H 0.217169 12 H 0.201421 13 S 0.557021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147657 5 C 0.147661 9 C 0.147661 13 S 0.557021 Electronic spatial extent (au): = 413.9547 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8899 YY= -22.8902 ZZ= -30.6369 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5821 ZZ= -5.1645 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2900 YYY= -1.9495 ZZZ= 5.4634 XYY= -2.2886 XXY= 1.9512 XXZ= -0.7852 XZZ= -0.0011 YZZ= -0.0014 YYZ= -0.7838 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2127 YYYY= -194.1990 ZZZZ= -76.3864 XXXY= -0.0027 XXXZ= 1.9698 YYYX= 0.0034 YYYZ= -1.6702 ZZZX= -0.0012 ZZZY= -0.0017 XXYY= -64.7354 XXZZ= -50.5148 YYZZ= -50.5193 XXYZ= 1.6735 YYXZ= -1.9667 ZZXY= -0.0004 N-N= 1.859412874094D+02 E-N=-1.583506682622D+03 KE= 5.151294808078D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|PJM11 |17-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||[S(CH3)3]+ optimisation||1,1|C,0.6659543287,-0.87538 26278,0.4893845715|H,0.3159507871,0.1585149869,0.4998840656|H,0.319193 7483,-1.3853601897,1.3900716485|H,1.7531843521,-0.9212237727,0.4059320 3|C,0.6634341293,-0.8736155128,-2.3583231288|H,0.3157810276,-1.3830418 238,-3.2589753742|H,0.3127083848,0.16005166,-2.3674103013|H,1.75080589 95,-0.9187667144,-2.2763839232|C,0.6688486842,-3.3407480091,-0.9359665 01|H,0.3221670611,-3.8674240125,-0.0449103032|H,0.3205970394,-3.866336 3678,-1.827051704|H,1.7559083394,-3.2436658688,-0.9368659418|S,-0.1205 549015,-1.6979156877,-0.9342678481||Version=EM64W-G09RevD.01|State=1-A |HF=-517.6832753|RMSD=4.348e-009|RMSF=4.621e-006|Dipole=0.3796954,0.00 06347,-0.0003412|Quadrupole=-3.8396764,1.9199367,1.9197397,-0.009765,0 .0050726,0.0000058|PG=C01 [X(C3H9S1)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 12 minutes 46.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 11:42:10 2014.