Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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. 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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 10-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-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 S 0.6426 -0.19593 0.94471 C -0.2474 -1.73745 0.94471 H -0.4238 -2.04745 -0.0641 H 0.32991 -2.4826 1.45104 H -1.1833 -1.60895 1.44718 C 2.4226 -0.19592 0.9477 H 2.77935 0.81148 0.89509 H 2.77776 -0.65355 1.84733 H 2.78069 -0.7457 0.10246 C -0.24739 1.3456 0.94172 H -0.18984 1.79255 1.91219 H 0.18483 2.00558 0.21888 H -1.27218 1.1653 0.69229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -89.9846 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 30.0154 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 150.0154 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 90.0154 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -149.9846 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -29.9846 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 177.0324 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -62.9676 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 57.0324 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -2.9676 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 117.0324 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -122.9676 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 105.7757 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -134.2243 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -14.2243 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -74.2243 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 45.7757 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 165.7757 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.642603 -0.195926 0.944707 2 6 0 -0.247397 -1.737451 0.944707 3 1 0 -0.423802 -2.047447 -0.064097 4 1 0 0.329907 -2.482601 1.451037 5 1 0 -1.183298 -1.608953 1.447179 6 6 0 2.422600 -0.195925 0.947696 7 1 0 2.779354 0.811477 0.895091 8 1 0 2.777757 -0.653550 1.847331 9 1 0 2.780687 -0.745701 0.102462 10 6 0 -0.247395 1.345598 0.941717 11 1 0 -0.189836 1.792554 1.912190 12 1 0 0.184831 2.005584 0.218876 13 1 0 -1.272177 1.165301 0.692289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 3.083050 3.543143 3.140319 3.904949 7 H 2.362844 3.957364 4.399284 4.142442 4.676098 8 H 2.362844 3.337833 3.980764 3.081305 4.094248 9 H 2.362844 3.295791 3.462807 3.292689 4.273949 10 C 1.780000 3.083050 3.543379 3.904842 3.140187 11 H 2.362844 3.660639 4.325050 4.331252 3.573996 12 H 2.362844 3.837182 4.108232 4.656509 4.055290 13 H 2.362844 3.088666 3.407874 4.055806 2.876498 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 3.083050 3.073869 3.737415 3.774541 0.000000 11 H 3.421859 3.288327 3.846328 4.306026 1.070000 12 H 3.222644 2.935083 4.055382 3.784388 1.070000 13 H 3.945826 4.072005 4.587407 4.519461 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 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 16 0 0.000000 0.000000 0.000000 2 6 0 -0.486437 1.712244 0.000000 3 1 0 -0.585527 2.054873 1.008804 4 1 0 0.257299 2.294314 -0.502943 5 1 0 -1.423490 1.816814 -0.505861 6 6 0 1.726062 -0.434856 0.002989 7 1 0 1.825703 -1.498944 0.054838 8 1 0 2.185608 -0.076910 -0.894559 9 1 0 2.204453 0.009883 0.850485 10 6 0 -1.239626 -1.277388 -0.002989 11 1 0 -1.289381 -1.723834 -0.974128 12 1 0 -0.984429 -2.023736 0.720018 13 1 0 -2.190234 -0.852461 0.243345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9695728 5.9695726 3.1568934 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 185.8623904696 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= 1.09D-02 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.633021792 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0041 ********************************************************************** 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 -- -89.13780 -10.41823 -10.41808 -10.41774 -8.20177 Alpha occ. eigenvalues -- -6.16600 -6.16598 -6.15562 -1.06373 -0.93573 Alpha occ. eigenvalues -- -0.93524 -0.80674 -0.66886 -0.66868 -0.65894 Alpha occ. eigenvalues -- -0.62146 -0.62064 -0.61355 -0.60362 -0.60191 Alpha occ. eigenvalues -- -0.44524 Alpha virt. eigenvalues -- -0.20700 -0.13712 -0.13362 -0.09045 -0.04060 Alpha virt. eigenvalues -- -0.03747 -0.03076 -0.02706 -0.01474 -0.00315 Alpha virt. eigenvalues -- 0.02558 0.03173 0.17017 0.18515 0.18586 Alpha virt. eigenvalues -- 0.19847 0.29136 0.29661 0.36212 0.41406 Alpha virt. eigenvalues -- 0.41928 0.44531 0.46133 0.47417 0.48915 Alpha virt. eigenvalues -- 0.59320 0.61247 0.64372 0.66558 0.67033 Alpha virt. eigenvalues -- 0.68208 0.68663 0.69265 0.69605 0.70322 Alpha virt. eigenvalues -- 0.70422 0.77776 0.81352 0.81624 1.04496 Alpha virt. eigenvalues -- 1.05774 1.08143 1.20002 1.25481 1.26339 Alpha virt. eigenvalues -- 1.28994 1.47761 1.48525 1.79666 1.84112 Alpha virt. eigenvalues -- 1.84125 1.84172 1.88313 1.88462 1.88834 Alpha virt. eigenvalues -- 1.88903 1.90412 1.91394 1.91562 1.94128 Alpha virt. eigenvalues -- 2.11553 2.14332 2.16017 2.16574 2.17987 Alpha virt. eigenvalues -- 2.18484 2.43369 2.46331 2.46828 2.64116 Alpha virt. eigenvalues -- 2.64902 2.66033 2.66511 2.68272 2.69095 Alpha virt. eigenvalues -- 3.00996 3.04603 3.04982 3.24098 3.24168 Alpha virt. eigenvalues -- 3.25059 3.25155 3.25587 3.25758 3.72800 Alpha virt. eigenvalues -- 4.15692 4.24769 4.25270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.131766 0.268109 -0.055659 -0.030892 -0.029118 0.267161 2 C 0.268109 5.076159 0.395562 0.383932 0.384124 -0.025373 3 H -0.055659 0.395562 0.488770 -0.024982 -0.024981 0.000406 4 H -0.030892 0.383932 -0.024982 0.465771 -0.011326 -0.001549 5 H -0.029118 0.384124 -0.024981 -0.011326 0.463717 0.001226 6 C 0.267161 -0.025373 0.000406 -0.001549 0.001226 5.077667 7 H -0.021762 0.001341 -0.000015 0.000002 -0.000027 0.380755 8 H -0.047639 -0.000718 -0.000306 0.001438 0.000089 0.391543 9 H -0.046046 -0.000407 0.000945 -0.000702 -0.000065 0.391194 10 C 0.270584 -0.024986 0.000444 0.001332 -0.001935 -0.025073 11 H -0.053732 0.000756 -0.000140 0.000030 0.000418 0.000074 12 H -0.038349 0.001217 0.000127 -0.000041 -0.000090 -0.001379 13 H -0.024042 -0.002195 0.000343 -0.000028 0.000162 0.001382 7 8 9 10 11 12 1 S -0.021762 -0.047639 -0.046046 0.270584 -0.053732 -0.038349 2 C 0.001341 -0.000718 -0.000407 -0.024986 0.000756 0.001217 3 H -0.000015 -0.000306 0.000945 0.000444 -0.000140 0.000127 4 H 0.000002 0.001438 -0.000702 0.001332 0.000030 -0.000041 5 H -0.000027 0.000089 -0.000065 -0.001935 0.000418 -0.000090 6 C 0.380755 0.391543 0.391194 -0.025073 0.000074 -0.001379 7 H 0.455712 -0.016334 -0.015181 -0.002234 -0.000015 0.000624 8 H -0.016334 0.481655 -0.029627 0.001014 0.000347 -0.000174 9 H -0.015181 -0.029627 0.479609 0.000976 -0.000123 0.000300 10 C -0.002234 0.001014 0.000976 5.072811 0.394740 0.387531 11 H -0.000015 0.000347 -0.000123 0.394740 0.487134 -0.028656 12 H 0.000624 -0.000174 0.000300 0.387531 -0.028656 0.473770 13 H 0.000014 -0.000036 -0.000012 0.381563 -0.020264 -0.012478 13 1 S -0.024042 2 C -0.002195 3 H 0.000343 4 H -0.000028 5 H 0.000162 6 C 0.001382 7 H 0.000014 8 H -0.000036 9 H -0.000012 10 C 0.381563 11 H -0.020264 12 H -0.012478 13 H 0.459230 Mulliken charges: 1 1 S 0.409619 2 C -0.457522 3 H 0.219486 4 H 0.217014 5 H 0.217805 6 C -0.458034 7 H 0.217121 8 H 0.218747 9 H 0.219139 10 C -0.456766 11 H 0.219432 12 H 0.217597 13 H 0.216362 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.409619 2 C 0.196784 6 C 0.196974 10 C 0.196624 Electronic spatial extent (au): = 436.8638 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0158 Y= -0.0101 Z= -0.0034 Tot= 0.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5346 YY= -20.6315 ZZ= -31.1501 XY= -0.1551 XZ= 0.0113 YZ= -0.2253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5708 YY= 3.4739 ZZ= -7.0447 XY= -0.1551 XZ= 0.0113 YZ= -0.2253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4252 YYY= 3.6223 ZZZ= 0.1657 XYY= -4.4229 XXY= -4.2094 XXZ= -0.3451 XZZ= 0.7131 YZZ= 0.4123 YYZ= 0.1076 XYZ= -0.2624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.9322 YYYY= -215.8105 ZZZZ= -49.9710 XXXY= -1.6105 XXXZ= -0.1295 YYYX= -1.4209 YYYZ= -3.5550 ZZZX= -0.0601 ZZZY= 2.7553 XXYY= -72.1786 XXZZ= -45.9870 YYZZ= -44.9749 XXYZ= -1.3774 YYXZ= -0.2510 ZZXY= 1.6462 N-N= 1.858623904696D+02 E-N=-1.583803720026D+03 KE= 5.154982426349D+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 16 -0.002576028 0.002515113 0.000838814 2 6 -0.003031393 -0.006575006 -0.010124223 3 1 -0.002296047 -0.004478749 -0.013880329 4 1 0.009958532 -0.007485403 0.010270567 5 1 -0.011198221 0.005022904 0.010270169 6 6 0.006924394 -0.010086828 0.001111200 7 1 0.000184594 0.016229449 -0.001072675 8 1 0.003921438 -0.004389815 0.014122079 9 1 0.003661876 -0.005738599 -0.013811158 10 6 0.002338171 0.010551935 0.007042194 11 1 -0.000351465 0.005188849 0.013907713 12 1 0.005813452 0.006366003 -0.013089823 13 1 -0.013349304 -0.007119853 -0.005584529 ------------------------------------------------------------------- Cartesian Forces: Max 0.016229449 RMS 0.008293764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015749797 RMS 0.007777778 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.00635 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.03442799D-02 EMin= 6.34863021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03549133 RMS(Int)= 0.00084144 Iteration 2 RMS(Cart)= 0.00097865 RMS(Int)= 0.00043193 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00043193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01499 0.00000 0.05206 0.05206 3.41577 R2 3.36371 0.01469 0.00000 0.05103 0.05103 3.41474 R3 3.36371 0.01575 0.00000 0.05470 0.05470 3.41841 R4 2.02201 0.01476 0.00000 0.03858 0.03858 2.06059 R5 2.02201 0.01545 0.00000 0.04037 0.04037 2.06237 R6 2.02201 0.01522 0.00000 0.03978 0.03978 2.06178 R7 2.02201 0.01539 0.00000 0.04023 0.04023 2.06224 R8 2.02201 0.01505 0.00000 0.03934 0.03934 2.06135 R9 2.02201 0.01508 0.00000 0.03942 0.03942 2.06143 R10 2.02201 0.01476 0.00000 0.03858 0.03858 2.06059 R11 2.02201 0.01512 0.00000 0.03951 0.03951 2.06152 R12 2.02201 0.01529 0.00000 0.03995 0.03995 2.06196 A1 2.09440 -0.00196 0.00000 -0.00754 -0.00755 2.08685 A2 2.09440 0.00148 0.00000 0.00568 0.00567 2.10007 A3 2.09440 0.00049 0.00000 0.00187 0.00187 2.09626 A4 1.91063 0.00320 0.00000 0.02727 0.02743 1.93806 A5 1.91063 -0.00543 0.00000 -0.03631 -0.03692 1.87372 A6 1.91063 -0.00567 0.00000 -0.03732 -0.03792 1.87271 A7 1.91063 0.00283 0.00000 0.02469 0.02485 1.93549 A8 1.91063 0.00312 0.00000 0.02719 0.02736 1.93799 A9 1.91063 0.00195 0.00000 -0.00553 -0.00710 1.90353 A10 1.91063 -0.00827 0.00000 -0.05668 -0.05708 1.85356 A11 1.91063 0.00052 0.00000 0.00763 0.00734 1.91797 A12 1.91063 -0.00019 0.00000 0.00239 0.00201 1.91265 A13 1.91063 0.00238 0.00000 0.00688 0.00656 1.91720 A14 1.91063 0.00230 0.00000 0.00438 0.00385 1.91449 A15 1.91063 0.00327 0.00000 0.03539 0.03511 1.94574 A16 1.91063 0.00235 0.00000 0.02123 0.02122 1.93185 A17 1.91063 -0.00260 0.00000 -0.01535 -0.01595 1.89468 A18 1.91063 -0.00754 0.00000 -0.05160 -0.05208 1.85856 A19 1.91063 0.00324 0.00000 0.03367 0.03352 1.94415 A20 1.91063 0.00264 0.00000 0.01572 0.01586 1.92649 A21 1.91063 0.00191 0.00000 -0.00366 -0.00486 1.90577 D1 -1.57053 0.00011 0.00000 0.00347 0.00347 -1.56706 D2 0.52387 0.00221 0.00000 0.02818 0.02744 0.55131 D3 2.61826 -0.00219 0.00000 -0.02368 -0.02293 2.59533 D4 1.57106 0.00007 0.00000 0.00091 0.00091 1.57197 D5 -2.61772 0.00217 0.00000 0.02562 0.02488 -2.59285 D6 -0.52333 -0.00224 0.00000 -0.02624 -0.02550 -0.54883 D7 3.08980 -0.00020 0.00000 -0.00314 -0.00305 3.08675 D8 -1.09899 -0.00203 0.00000 -0.02475 -0.02472 -1.12372 D9 0.99540 0.00217 0.00000 0.02474 0.02464 1.02004 D10 -0.05179 -0.00015 0.00000 -0.00058 -0.00050 -0.05229 D11 2.04260 -0.00199 0.00000 -0.02218 -0.02217 2.02043 D12 -2.14619 0.00222 0.00000 0.02730 0.02719 -2.11900 D13 1.84613 -0.00123 0.00000 -0.01336 -0.01347 1.83267 D14 -2.34266 0.00258 0.00000 0.03148 0.03103 -2.31162 D15 -0.24826 -0.00128 0.00000 -0.01401 -0.01343 -0.26169 D16 -1.29546 -0.00127 0.00000 -0.01592 -0.01604 -1.31150 D17 0.79894 0.00254 0.00000 0.02892 0.02846 0.82740 D18 2.89333 -0.00133 0.00000 -0.01657 -0.01601 2.87733 Item Value Threshold Converged? Maximum Force 0.015750 0.000450 NO RMS Force 0.007778 0.000300 NO Maximum Displacement 0.081043 0.001800 NO RMS Displacement 0.035444 0.001200 NO Predicted change in Energy=-5.383449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.643035 -0.196447 0.945168 2 6 0 -0.263773 -1.759970 0.927069 3 1 0 -0.454216 -2.090333 -0.094498 4 1 0 0.339047 -2.492217 1.466968 5 1 0 -1.197944 -1.599485 1.467400 6 6 0 2.449951 -0.213637 0.949776 7 1 0 2.764493 0.830321 0.903641 8 1 0 2.814424 -0.669873 1.871128 9 1 0 2.812837 -0.746119 0.069576 10 6 0 -0.249465 1.376971 0.954606 11 1 0 -0.214599 1.833679 1.944156 12 1 0 0.190044 2.029964 0.199285 13 1 0 -1.280001 1.150106 0.676909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.807549 0.000000 3 H 2.423152 1.090416 0.000000 4 H 2.373866 1.091361 1.796929 0.000000 5 H 2.372855 1.091050 1.798219 1.777446 0.000000 6 C 1.807004 3.123454 3.612020 3.148862 3.936452 7 H 2.357237 3.985041 4.459438 4.152033 4.682167 8 H 2.407585 3.399244 4.070061 3.100286 4.138390 9 H 2.403506 3.350928 3.536590 3.334846 4.332264 10 C 1.808947 3.137095 3.628325 3.947084 3.165732 11 H 2.419695 3.735130 4.428476 4.387209 3.602898 12 H 2.391328 3.885772 4.180697 4.698866 4.087484 13 H 2.362887 3.092546 3.431827 4.063499 2.862142 6 7 8 9 10 6 C 0.000000 7 H 1.091289 0.000000 8 H 1.090817 1.785807 0.000000 9 H 1.090860 1.784143 1.803166 0.000000 10 C 3.133194 3.063555 3.796972 3.829945 0.000000 11 H 3.504300 3.311252 3.930405 4.397133 1.090416 12 H 3.271722 2.926269 4.119654 3.821322 1.090907 13 H 3.980803 4.063447 4.637111 4.551466 1.091141 11 12 13 11 H 0.000000 12 H 1.801899 0.000000 13 H 1.791164 1.778569 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 16 0 -0.000922 0.000446 -0.000609 2 6 0 1.121403 1.417339 0.004943 3 1 0 1.363877 1.720766 1.023837 4 1 0 2.021045 1.122181 -0.537822 5 1 0 0.627034 2.224925 -0.537084 6 6 0 0.677435 -1.674397 -0.000053 7 1 0 -0.178306 -2.349482 0.053610 8 1 0 1.231072 -1.850897 -0.923209 9 1 0 1.310115 -1.812399 0.877812 10 6 0 -1.792008 0.254008 -0.002687 11 1 0 -2.208908 0.049175 -0.989219 12 1 0 -2.234776 -0.390460 0.758034 13 1 0 -1.957378 1.297357 0.270561 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8182205 5.7732135 3.0709637 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 183.0809161517 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= 1.21D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890267 0.001171 -0.001795 0.455434 Ang= 54.19 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.638804235 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0048 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 16 0.000049920 -0.000121864 0.000736033 2 6 -0.004998495 -0.007549000 -0.002135233 3 1 0.000859364 0.001446754 0.000053469 4 1 0.000699423 0.001149539 0.000976605 5 1 0.000448742 0.000611296 0.000831607 6 6 0.008863891 -0.002650180 0.000037337 7 1 -0.001134669 0.000947315 -0.000111325 8 1 -0.001299186 0.000639164 0.000198787 9 1 -0.001231360 0.000694349 -0.000327019 10 6 -0.002770676 0.009341887 0.001069169 11 1 0.000520458 -0.001755285 0.000103354 12 1 -0.000025576 -0.001202865 -0.000710049 13 1 0.000018163 -0.001551111 -0.000722733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009341887 RMS 0.002728396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005315920 RMS 0.001560851 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.78D-03 DEPred=-5.38D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3302D-01 Trust test= 1.07D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.00635 0.07291 Eigenvalues --- 0.07373 0.07379 0.07816 0.07876 0.07878 Eigenvalues --- 0.14518 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16354 0.24639 Eigenvalues --- 0.25000 0.25022 0.27758 0.27758 0.37165 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41587 RFO step: Lambda=-5.37071089D-04 EMin= 6.34646421D-03 Quartic linear search produced a step of 0.16097. Iteration 1 RMS(Cart)= 0.01019750 RMS(Int)= 0.00018234 Iteration 2 RMS(Cart)= 0.00015611 RMS(Int)= 0.00011983 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41577 0.00526 0.00838 0.01617 0.02455 3.44032 R2 3.41474 0.00520 0.00821 0.01605 0.02426 3.43900 R3 3.41841 0.00532 0.00881 0.01612 0.02492 3.44334 R4 2.06059 -0.00064 0.00621 -0.00627 -0.00006 2.06052 R5 2.06237 0.00010 0.00650 -0.00418 0.00232 2.06469 R6 2.06178 0.00012 0.00640 -0.00405 0.00235 2.06414 R7 2.06224 0.00058 0.00648 -0.00265 0.00382 2.06606 R8 2.06135 -0.00053 0.00633 -0.00603 0.00030 2.06165 R9 2.06143 -0.00048 0.00635 -0.00589 0.00046 2.06189 R10 2.06059 -0.00062 0.00621 -0.00623 -0.00002 2.06057 R11 2.06152 -0.00024 0.00636 -0.00513 0.00123 2.06274 R12 2.06196 0.00049 0.00643 -0.00291 0.00352 2.06547 A1 2.08685 0.00019 -0.00121 0.00171 0.00042 2.08727 A2 2.10007 -0.00013 0.00091 -0.00123 -0.00040 2.09967 A3 2.09626 -0.00007 0.00030 -0.00053 -0.00030 2.09596 A4 1.93806 -0.00157 0.00442 -0.01262 -0.00822 1.92985 A5 1.87372 -0.00180 -0.00594 -0.01028 -0.01640 1.85731 A6 1.87271 -0.00069 -0.00610 -0.00116 -0.00742 1.86529 A7 1.93549 0.00183 0.00400 0.01131 0.01527 1.95076 A8 1.93799 0.00152 0.00440 0.01069 0.01510 1.95309 A9 1.90353 0.00055 -0.00114 0.00112 -0.00042 1.90312 A10 1.85356 -0.00185 -0.00919 -0.00925 -0.01861 1.83494 A11 1.91797 -0.00107 0.00118 -0.00729 -0.00621 1.91177 A12 1.91265 -0.00102 0.00032 -0.00654 -0.00633 1.90632 A13 1.91720 0.00106 0.00106 0.00495 0.00585 1.92304 A14 1.91449 0.00095 0.00062 0.00391 0.00432 1.91881 A15 1.94574 0.00175 0.00565 0.01310 0.01870 1.96443 A16 1.93185 -0.00170 0.00342 -0.01294 -0.00959 1.92226 A17 1.89468 -0.00075 -0.00257 -0.00307 -0.00580 1.88889 A18 1.85856 -0.00205 -0.00838 -0.01129 -0.01987 1.83868 A19 1.94415 0.00191 0.00540 0.01439 0.01975 1.96390 A20 1.92649 0.00165 0.00255 0.00908 0.01152 1.93802 A21 1.90577 0.00076 -0.00078 0.00264 0.00152 1.90730 D1 -1.56706 0.00021 0.00056 0.01732 0.01786 -1.54920 D2 0.55131 0.00035 0.00442 0.01705 0.02131 0.57262 D3 2.59533 -0.00028 -0.00369 0.01251 0.00900 2.60432 D4 1.57197 0.00007 0.00015 -0.00547 -0.00535 1.56662 D5 -2.59285 0.00022 0.00400 -0.00575 -0.00190 -2.59474 D6 -0.54883 -0.00042 -0.00410 -0.01028 -0.01421 -0.56304 D7 3.08675 -0.00009 -0.00049 -0.00981 -0.01029 3.07646 D8 -1.12372 -0.00045 -0.00398 -0.01308 -0.01702 -1.14073 D9 1.02004 0.00036 0.00397 -0.00582 -0.00192 1.01812 D10 -0.05229 0.00005 -0.00008 0.01293 0.01287 -0.03942 D11 2.02043 -0.00031 -0.00357 0.00966 0.00614 2.02658 D12 -2.11900 0.00050 0.00438 0.01693 0.02124 -2.09776 D13 1.83267 -0.00026 -0.00217 0.00861 0.00647 1.83914 D14 -2.31162 0.00053 0.00500 0.01622 0.02108 -2.29054 D15 -0.26169 -0.00005 -0.00216 0.01174 0.00968 -0.25202 D16 -1.31150 -0.00040 -0.00258 -0.01430 -0.01685 -1.32835 D17 0.82740 0.00040 0.00458 -0.00669 -0.00224 0.82515 D18 2.87733 -0.00019 -0.00258 -0.01117 -0.01365 2.86368 Item Value Threshold Converged? Maximum Force 0.005316 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.025666 0.001800 NO RMS Displacement 0.010177 0.001200 NO Predicted change in Energy=-3.649017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.643824 -0.197182 0.957717 2 6 0 -0.273226 -1.769546 0.925176 3 1 0 -0.451127 -2.088143 -0.102335 4 1 0 0.334374 -2.492794 1.474251 5 1 0 -1.206605 -1.603483 1.467700 6 6 0 2.463533 -0.217831 0.950210 7 1 0 2.760742 0.833315 0.904475 8 1 0 2.827039 -0.671947 1.873179 9 1 0 2.813188 -0.742465 0.059700 10 6 0 -0.251773 1.389664 0.957051 11 1 0 -0.218114 1.840136 1.949485 12 1 0 0.189837 2.030592 0.191748 13 1 0 -1.277857 1.142643 0.672827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820540 0.000000 3 H 2.428654 1.090382 0.000000 4 H 2.373268 1.092588 1.807312 0.000000 5 H 2.379464 1.092294 1.808495 1.779195 0.000000 6 C 1.819842 3.146156 3.619553 3.159651 3.956986 7 H 2.355017 3.997534 4.456982 4.156309 4.689888 8 H 2.414519 3.422730 4.081010 3.112557 4.159622 9 H 2.410375 3.365991 3.534524 3.348003 4.345406 10 C 1.822135 3.159444 3.641042 3.960372 3.182985 11 H 2.424295 3.752606 4.437977 4.393788 3.614933 12 H 2.399123 3.897870 4.178672 4.703905 4.096901 13 H 2.359905 3.090924 3.423791 4.056843 2.859739 6 7 8 9 10 6 C 0.000000 7 H 1.093313 0.000000 8 H 1.090976 1.791255 0.000000 9 H 1.091103 1.788708 1.814902 0.000000 10 C 3.155468 3.063908 3.816886 3.839948 0.000000 11 H 3.524914 3.313505 3.948335 4.407937 1.090405 12 H 3.286391 2.924210 4.133492 3.819587 1.091557 13 H 3.990719 4.057047 4.645832 4.546010 1.093001 11 12 13 11 H 0.000000 12 H 1.814480 0.000000 13 H 1.799835 1.781577 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 16 0 -0.000522 0.000261 -0.008667 2 6 0 1.150766 1.410417 0.010331 3 1 0 1.392448 1.693944 1.035092 4 1 0 2.038071 1.092078 -0.542028 5 1 0 0.665067 2.223592 -0.533679 6 6 0 0.656734 -1.696702 0.003876 7 1 0 -0.223263 -2.343257 0.057764 8 1 0 1.204361 -1.882678 -0.921190 9 1 0 1.275548 -1.835735 0.891707 10 6 0 -1.800592 0.282822 0.000484 11 1 0 -2.216148 0.088339 -0.988694 12 1 0 -2.241820 -0.351514 0.771479 13 1 0 -1.927363 1.331829 0.280063 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7516558 5.7131031 3.0381375 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 182.2083100014 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= 1.23D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000032 -0.000044 0.008096 Ang= -0.93 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639306056 A.U. after 11 cycles NFock= 11 Conv=0.76D-09 -V/T= 2.0049 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 16 0.000355588 -0.000361924 0.003141004 2 6 -0.002035935 -0.003349141 -0.000912541 3 1 0.000320326 0.000614396 0.000897164 4 1 -0.000238340 0.000834795 -0.000413803 5 1 0.000855969 0.000218478 -0.000442515 6 6 0.003821953 0.000129905 -0.001123189 7 1 -0.000343509 -0.000685482 0.000067904 8 1 -0.000986546 0.000311625 -0.000735125 9 1 -0.000529581 0.000456516 0.000758917 10 6 -0.002086570 0.003527685 -0.001334780 11 1 0.000428132 -0.001068579 -0.000797235 12 1 -0.000308756 -0.000696327 0.000645386 13 1 0.000747270 0.000068052 0.000248815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821953 RMS 0.001347555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194478 RMS 0.000725698 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-04 DEPred=-3.65D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 8.4853D-01 2.6454D-01 Trust test= 1.38D+00 RLast= 8.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00635 0.00635 0.00636 0.07442 Eigenvalues --- 0.07462 0.07557 0.07924 0.08038 0.08203 Eigenvalues --- 0.11948 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16256 0.16650 0.21959 Eigenvalues --- 0.24993 0.25018 0.27758 0.27766 0.37211 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.44957 RFO step: Lambda=-4.62984214D-04 EMin= 5.12217808D-03 Quartic linear search produced a step of 0.54003. Iteration 1 RMS(Cart)= 0.03024422 RMS(Int)= 0.00114331 Iteration 2 RMS(Cart)= 0.00151387 RMS(Int)= 0.00063872 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00063872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44032 0.00202 0.01326 0.01470 0.02796 3.46828 R2 3.43900 0.00196 0.01310 0.01433 0.02743 3.46643 R3 3.44334 0.00219 0.01346 0.01580 0.02926 3.47259 R4 2.06052 -0.00108 -0.00003 -0.00182 -0.00186 2.05867 R5 2.06469 -0.00089 0.00125 -0.00091 0.00034 2.06503 R6 2.06414 -0.00092 0.00127 -0.00105 0.00022 2.06436 R7 2.06606 -0.00076 0.00207 -0.00034 0.00173 2.06779 R8 2.06165 -0.00108 0.00016 -0.00178 -0.00161 2.06003 R9 2.06189 -0.00101 0.00025 -0.00148 -0.00123 2.06065 R10 2.06057 -0.00115 -0.00001 -0.00212 -0.00213 2.05843 R11 2.06274 -0.00099 0.00066 -0.00137 -0.00070 2.06204 R12 2.06547 -0.00078 0.00190 -0.00047 0.00143 2.06690 A1 2.08727 0.00020 0.00023 -0.00018 -0.00258 2.08469 A2 2.09967 -0.00018 -0.00021 -0.00160 -0.00442 2.09526 A3 2.09596 -0.00002 -0.00016 -0.00090 -0.00368 2.09228 A4 1.92985 -0.00038 -0.00444 -0.00194 -0.00644 1.92340 A5 1.85731 -0.00038 -0.00886 -0.00642 -0.01541 1.84190 A6 1.86529 -0.00041 -0.00401 -0.00656 -0.01068 1.85461 A7 1.95076 0.00037 0.00825 0.00562 0.01377 1.96453 A8 1.95309 0.00035 0.00815 0.00529 0.01340 1.96649 A9 1.90312 0.00038 -0.00022 0.00295 0.00250 1.90562 A10 1.83494 -0.00002 -0.01005 -0.00414 -0.01434 1.82061 A11 1.91177 -0.00097 -0.00335 -0.00912 -0.01257 1.89920 A12 1.90632 -0.00012 -0.00342 -0.00111 -0.00459 1.90173 A13 1.92304 0.00039 0.00316 0.00379 0.00674 1.92979 A14 1.91881 0.00022 0.00233 0.00348 0.00568 1.92449 A15 1.96443 0.00045 0.01010 0.00626 0.01633 1.98077 A16 1.92226 -0.00120 -0.00518 -0.01054 -0.01584 1.90643 A17 1.88889 0.00001 -0.00313 -0.00100 -0.00420 1.88468 A18 1.83868 0.00007 -0.01073 -0.00307 -0.01397 1.82471 A19 1.96390 0.00048 0.01066 0.00639 0.01703 1.98093 A20 1.93802 0.00042 0.00622 0.00470 0.01070 1.94872 A21 1.90730 0.00018 0.00082 0.00279 0.00346 1.91075 D1 -1.54920 0.00026 0.00964 0.06086 0.07045 -1.47875 D2 0.57262 0.00025 0.01151 0.06257 0.07398 0.64660 D3 2.60432 0.00031 0.00486 0.05970 0.06460 2.66893 D4 1.56662 -0.00029 -0.00289 -0.05960 -0.06248 1.50415 D5 -2.59474 -0.00029 -0.00102 -0.05790 -0.05895 -2.65369 D6 -0.56304 -0.00024 -0.00767 -0.06077 -0.06833 -0.63136 D7 3.07646 -0.00017 -0.00555 -0.05182 -0.05740 3.01906 D8 -1.14073 -0.00020 -0.00919 -0.05421 -0.06331 -1.20404 D9 1.01812 -0.00035 -0.00104 -0.05311 -0.05419 0.96393 D10 -0.03942 0.00038 0.00695 0.06839 0.07531 0.03589 D11 2.02658 0.00034 0.00332 0.06601 0.06940 2.09597 D12 -2.09776 0.00019 0.01147 0.06710 0.07852 -2.01924 D13 1.83914 0.00033 0.00350 0.06824 0.07173 1.91087 D14 -2.29054 0.00017 0.01138 0.06881 0.08006 -2.21048 D15 -0.25202 0.00043 0.00523 0.06999 0.07511 -0.17691 D16 -1.32835 -0.00021 -0.00910 -0.05282 -0.06176 -1.39011 D17 0.82515 -0.00037 -0.00121 -0.05225 -0.05343 0.77172 D18 2.86368 -0.00012 -0.00737 -0.05107 -0.05839 2.80529 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.137426 0.001800 NO RMS Displacement 0.030150 0.001200 NO Predicted change in Energy=-2.987287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.644647 -0.198375 1.030440 2 6 0 -0.281380 -1.779517 0.925917 3 1 0 -0.431680 -2.059307 -0.116157 4 1 0 0.321548 -2.508476 1.472943 5 1 0 -1.221509 -1.619206 1.458663 6 6 0 2.477260 -0.219905 0.953394 7 1 0 2.758487 0.836541 0.906842 8 1 0 2.862096 -0.678902 1.864213 9 1 0 2.787600 -0.733827 0.043090 10 6 0 -0.255875 1.401872 0.958944 11 1 0 -0.227557 1.873640 1.940349 12 1 0 0.195743 2.007735 0.171762 13 1 0 -1.275546 1.130687 0.670784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.835337 0.000000 3 H 2.436439 1.089399 0.000000 4 H 2.374188 1.092767 1.815032 0.000000 5 H 2.384256 1.092410 1.815923 1.781019 0.000000 6 C 1.834358 3.169107 3.604063 3.186625 3.986758 7 H 2.356829 4.010599 4.428275 4.177113 4.709094 8 H 2.417263 3.460230 4.083667 3.155125 4.210045 9 H 2.419466 3.360281 3.485114 3.357867 4.342891 10 C 1.837618 3.181662 3.628568 3.986029 3.210775 11 H 2.425267 3.791770 4.442854 4.441050 3.663323 12 H 2.409515 3.890972 4.125213 4.701601 4.101148 13 H 2.362817 3.085895 3.392264 4.054340 2.861046 6 7 8 9 10 6 C 0.000000 7 H 1.094227 0.000000 8 H 1.090123 1.795512 0.000000 9 H 1.090449 1.792475 1.823473 0.000000 10 C 3.178084 3.067359 3.856277 3.829196 0.000000 11 H 3.559922 3.325683 4.008394 4.414708 1.089276 12 H 3.283086 2.911992 4.146305 3.774976 1.091185 13 H 3.998441 4.051626 4.671078 4.514374 1.093758 11 12 13 11 H 0.000000 12 H 1.823476 0.000000 13 H 1.806116 1.784076 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 16 0 0.000110 -0.000070 -0.055347 2 6 0 1.168976 1.412027 0.035172 3 1 0 1.385830 1.654867 1.074784 4 1 0 2.057470 1.092172 -0.514748 5 1 0 0.693571 2.237416 -0.499697 6 6 0 0.648420 -1.714025 0.027855 7 1 0 -0.247548 -2.339788 0.082600 8 1 0 1.206676 -1.923465 -0.884752 9 1 0 1.242319 -1.824512 0.935685 10 6 0 -1.811381 0.298333 0.023992 11 1 0 -2.250059 0.104687 -0.954059 12 1 0 -2.221779 -0.329071 0.816850 13 1 0 -1.904332 1.350805 0.306781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6791288 5.6471197 3.0057700 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 181.2768731651 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= 1.25D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000108 0.000170 0.004011 Ang= 0.46 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640363661 A.U. after 12 cycles NFock= 12 Conv=0.13D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000160429 -0.000884963 0.015977837 2 6 0.001353864 0.001871047 -0.003713639 3 1 -0.000701075 -0.001141973 0.001089070 4 1 -0.000384084 0.000649555 -0.001234539 5 1 0.000867675 0.000321311 -0.001123110 6 6 -0.002151591 0.002350301 -0.005800395 7 1 0.000507633 -0.001611328 0.000247903 8 1 -0.001129739 -0.000288680 -0.000886572 9 1 0.001138713 0.000191985 0.001213140 10 6 -0.000348231 -0.002831372 -0.007322618 11 1 0.000782563 -0.000825842 -0.000712700 12 1 -0.000918839 0.000713803 0.001339036 13 1 0.000822683 0.001486154 0.000926588 ------------------------------------------------------------------- Cartesian Forces: Max 0.015977837 RMS 0.003220662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426660 RMS 0.001356820 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 1 2 3 4 DE= -1.06D-03 DEPred=-2.99D-04 R= 3.54D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4853D-01 8.7797D-01 Trust test= 3.54D+00 RLast= 2.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08730 0.00017 0.00635 0.00635 0.00641 Eigenvalues --- 0.07541 0.07552 0.07848 0.08052 0.08170 Eigenvalues --- 0.08812 0.14445 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16143 0.21009 Eigenvalues --- 0.24692 0.24709 0.27747 0.27758 0.36911 Eigenvalues --- 0.37226 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37903 RFO step: Lambda=-8.80358031D-02 EMin=-8.73007086D-02 I= 1 Eig= -8.73D-02 Dot1= 4.82D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.82D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.15D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06473906 RMS(Int)= 0.00587689 Iteration 2 RMS(Cart)= 0.00727066 RMS(Int)= 0.00314779 Iteration 3 RMS(Cart)= 0.00003152 RMS(Int)= 0.00314766 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00314766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46828 -0.00175 0.00000 -0.18174 -0.18174 3.28654 R2 3.46643 -0.00142 0.00000 -0.17466 -0.17466 3.29177 R3 3.47259 -0.00121 0.00000 -0.17534 -0.17534 3.29726 R4 2.05867 -0.00065 0.00000 -0.00090 -0.00090 2.05777 R5 2.06503 -0.00126 0.00000 -0.02494 -0.02494 2.04009 R6 2.06436 -0.00125 0.00000 -0.02502 -0.02502 2.03933 R7 2.06779 -0.00144 0.00000 -0.03765 -0.03765 2.03014 R8 2.06003 -0.00102 0.00000 -0.00791 -0.00791 2.05212 R9 2.06065 -0.00078 0.00000 -0.00605 -0.00605 2.05460 R10 2.05843 -0.00098 0.00000 -0.00526 -0.00526 2.05317 R11 2.06204 -0.00095 0.00000 -0.01351 -0.01351 2.04853 R12 2.06690 -0.00138 0.00000 -0.03483 -0.03483 2.03208 A1 2.08469 0.00005 0.00000 -0.00879 -0.01255 2.07214 A2 2.09526 -0.00028 0.00000 -0.00689 -0.01070 2.08456 A3 2.09228 -0.00017 0.00000 -0.00643 -0.01025 2.08204 A4 1.92340 0.00243 0.00000 0.11189 0.10942 2.03283 A5 1.84190 -0.00019 0.00000 0.07974 0.07645 1.91835 A6 1.85461 -0.00087 0.00000 0.01640 0.01507 1.86968 A7 1.96453 -0.00100 0.00000 -0.10076 -0.10471 1.85981 A8 1.96649 -0.00085 0.00000 -0.09230 -0.09293 1.87356 A9 1.90562 0.00054 0.00000 0.00331 0.00133 1.90694 A10 1.82061 0.00152 0.00000 0.12811 0.12257 1.94317 A11 1.89920 -0.00205 0.00000 -0.00952 -0.00970 1.88950 A12 1.90173 0.00223 0.00000 0.09209 0.08761 1.98934 A13 1.92979 0.00000 0.00000 -0.03894 -0.04003 1.88976 A14 1.92449 -0.00074 0.00000 -0.04037 -0.04902 1.87547 A15 1.98077 -0.00075 0.00000 -0.10823 -0.10754 1.87322 A16 1.90643 -0.00218 0.00000 0.00866 0.00783 1.91425 A17 1.88468 0.00219 0.00000 0.08536 0.07962 1.96430 A18 1.82471 0.00210 0.00000 0.14951 0.14263 1.96734 A19 1.98093 -0.00074 0.00000 -0.11458 -0.11422 1.86671 A20 1.94872 -0.00038 0.00000 -0.07576 -0.07766 1.87105 A21 1.91075 -0.00068 0.00000 -0.02522 -0.03563 1.87512 D1 -1.47875 0.00135 0.00000 0.06778 0.06638 -1.41237 D2 0.64660 0.00138 0.00000 0.05706 0.05755 0.70415 D3 2.66893 0.00152 0.00000 0.10479 0.10522 2.77414 D4 1.50415 -0.00151 0.00000 -0.09179 -0.09287 1.41128 D5 -2.65369 -0.00148 0.00000 -0.10251 -0.10169 -2.75538 D6 -0.63136 -0.00134 0.00000 -0.05477 -0.05403 -0.68539 D7 3.01906 -0.00090 0.00000 -0.05637 -0.05340 2.96567 D8 -1.20404 -0.00107 0.00000 -0.03902 -0.03816 -1.24220 D9 0.96393 -0.00188 0.00000 -0.11980 -0.12321 0.84072 D10 0.03589 0.00197 0.00000 0.10296 0.10566 0.14155 D11 2.09597 0.00180 0.00000 0.12032 0.12089 2.21686 D12 -2.01924 0.00098 0.00000 0.03953 0.03584 -1.98340 D13 1.91087 0.00173 0.00000 0.11443 0.11527 2.02614 D14 -2.21048 0.00086 0.00000 0.03338 0.02922 -2.18126 D15 -0.17691 0.00211 0.00000 0.11670 0.11984 -0.05707 D16 -1.39011 -0.00112 0.00000 -0.04605 -0.04510 -1.43521 D17 0.77172 -0.00199 0.00000 -0.12710 -0.13114 0.64058 D18 2.80529 -0.00075 0.00000 -0.04378 -0.04052 2.76477 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.193209 0.001800 NO RMS Displacement 0.068130 0.001200 NO Predicted change in Energy=-2.038739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.640143 -0.196768 1.105602 2 6 0 -0.213125 -1.702926 0.937941 3 1 0 -0.403524 -2.042352 -0.079060 4 1 0 0.335464 -2.492882 1.428334 5 1 0 -1.170404 -1.581314 1.421091 6 6 0 2.375019 -0.195488 0.948972 7 1 0 2.762179 0.805357 0.898500 8 1 0 2.796113 -0.679728 1.825014 9 1 0 2.740287 -0.730901 0.076032 10 6 0 -0.232565 1.305627 0.945498 11 1 0 -0.206534 1.846059 1.887686 12 1 0 0.197890 1.958380 0.194659 13 1 0 -1.267110 1.159895 0.690916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.739164 0.000000 3 H 2.428754 1.088923 0.000000 4 H 2.338616 1.079568 1.738194 0.000000 5 H 2.300996 1.079169 1.746743 1.760297 0.000000 6 C 1.741932 2.995159 3.491139 3.109275 3.835809 7 H 2.355882 3.891719 4.368838 4.128928 4.629742 8 H 2.323577 3.299901 3.964835 3.082154 4.087697 9 H 2.399149 3.226509 3.409912 3.273602 4.222071 10 C 1.744834 3.008626 3.505411 3.870977 3.072484 11 H 2.345562 3.673875 4.361953 4.396724 3.590772 12 H 2.381190 3.758532 4.054932 4.621105 3.988207 13 H 2.376997 3.060662 3.404854 4.056453 2.838439 6 7 8 9 10 6 C 0.000000 7 H 1.074305 0.000000 8 H 1.085937 1.750730 0.000000 9 H 1.087249 1.742705 1.750621 0.000000 10 C 3.008796 3.036606 3.726671 3.706922 0.000000 11 H 3.422501 3.297698 3.924209 4.313533 1.086491 12 H 3.154049 2.898350 4.045792 3.702713 1.084038 13 H 3.894709 4.050180 4.602192 4.473524 1.075329 11 12 13 11 H 0.000000 12 H 1.744281 0.000000 13 H 1.740086 1.740710 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 16 0 -0.001072 0.001099 -0.104971 2 6 0 0.873923 1.495537 0.055437 3 1 0 1.073464 1.834614 1.070800 4 1 0 1.831793 1.415364 -0.436013 5 1 0 0.287739 2.260649 -0.429947 6 6 0 0.868481 -1.499617 0.056436 7 1 0 0.197048 -2.336460 0.111230 8 1 0 1.497378 -1.624437 -0.820015 9 1 0 1.516144 -1.543451 0.928631 10 6 0 -1.738313 0.002872 0.057618 11 1 0 -2.194091 -0.294572 -0.882730 12 1 0 -2.085912 -0.693965 0.811760 13 1 0 -2.130947 0.971913 0.308876 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1953125 6.1160146 3.2815428 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 188.1706808407 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= 1.04D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996399 -0.000141 0.000078 -0.084787 Ang= -9.73 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.632881267 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0042 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 16 -0.002144698 0.000802985 0.034943614 2 6 -0.017914852 -0.027479605 -0.023844363 3 1 0.002570999 0.005048613 -0.006237691 4 1 0.006740755 -0.001561562 0.009749820 5 1 -0.006037739 0.001751062 0.008172286 6 6 0.033024018 -0.016834224 -0.010297436 7 1 -0.001938786 0.014368574 0.000713333 8 1 -0.000425497 0.000042270 0.005499475 9 1 -0.003640300 -0.000468107 -0.006861224 10 6 -0.005216247 0.037595578 -0.004574021 11 1 0.001495199 -0.002342252 0.005733691 12 1 0.003398076 -0.000972236 -0.008318519 13 1 -0.009910929 -0.009951097 -0.004678965 ------------------------------------------------------------------- Cartesian Forces: Max 0.037595578 RMS 0.013181062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027892228 RMS 0.008624164 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78731. Iteration 1 RMS(Cart)= 0.05542436 RMS(Int)= 0.00309523 Iteration 2 RMS(Cart)= 0.00393919 RMS(Int)= 0.00051695 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00051689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28654 0.02762 0.14309 0.00000 0.14309 3.42963 R2 3.29177 0.02789 0.13751 0.00000 0.13751 3.42929 R3 3.29726 0.02715 0.13804 0.00000 0.13804 3.43530 R4 2.05777 0.00380 0.00071 0.00000 0.00071 2.05848 R5 2.04009 0.00900 0.01964 0.00000 0.01964 2.05973 R6 2.03933 0.00921 0.01970 0.00000 0.01970 2.05903 R7 2.03014 0.01265 0.02964 0.00000 0.02964 2.05978 R8 2.05212 0.00425 0.00623 0.00000 0.00623 2.05835 R9 2.05460 0.00452 0.00476 0.00000 0.00476 2.05936 R10 2.05317 0.00384 0.00414 0.00000 0.00414 2.05731 R11 2.04853 0.00653 0.01063 0.00000 0.01063 2.05917 R12 2.03208 0.01199 0.02742 0.00000 0.02742 2.05950 A1 2.07214 -0.00052 0.00988 0.00000 0.01052 2.08265 A2 2.08456 -0.00028 0.00842 0.00000 0.00906 2.09362 A3 2.08204 -0.00109 0.00807 0.00000 0.00871 2.09074 A4 2.03283 -0.00753 -0.08615 0.00000 -0.08577 1.94705 A5 1.91835 -0.00721 -0.06019 0.00000 -0.05970 1.85865 A6 1.86968 -0.00046 -0.01186 0.00000 -0.01165 1.85803 A7 1.85981 0.00895 0.08244 0.00000 0.08310 1.94291 A8 1.87356 0.00611 0.07316 0.00000 0.07329 1.94685 A9 1.90694 0.00072 -0.00104 0.00000 -0.00069 1.90625 A10 1.94317 -0.00943 -0.09650 0.00000 -0.09569 1.84748 A11 1.88950 0.00012 0.00764 0.00000 0.00772 1.89722 A12 1.98934 -0.00475 -0.06898 0.00000 -0.06836 1.92098 A13 1.88976 0.00333 0.03151 0.00000 0.03175 1.92151 A14 1.87547 0.00572 0.03859 0.00000 0.04005 1.91552 A15 1.87322 0.00594 0.08467 0.00000 0.08462 1.95785 A16 1.91425 -0.00274 -0.00616 0.00000 -0.00597 1.90828 A17 1.96430 -0.00325 -0.06268 0.00000 -0.06190 1.90240 A18 1.96734 -0.01096 -0.11229 0.00000 -0.11130 1.85604 A19 1.86671 0.00675 0.08993 0.00000 0.08996 1.95667 A20 1.87105 0.00675 0.06114 0.00000 0.06153 1.93258 A21 1.87512 0.00493 0.02805 0.00000 0.02981 1.90493 D1 -1.41237 0.00412 -0.05226 0.00000 -0.05202 -1.46440 D2 0.70415 0.00480 -0.04531 0.00000 -0.04541 0.65875 D3 2.77414 0.00144 -0.08284 0.00000 -0.08292 2.69122 D4 1.41128 -0.00263 0.07311 0.00000 0.07331 1.48459 D5 -2.75538 -0.00195 0.08006 0.00000 0.07993 -2.67545 D6 -0.68539 -0.00531 0.04254 0.00000 0.04242 -0.64298 D7 2.96567 -0.00339 0.04204 0.00000 0.04151 3.00718 D8 -1.24220 -0.00482 0.03004 0.00000 0.02991 -1.21230 D9 0.84072 -0.00022 0.09701 0.00000 0.09763 0.93834 D10 0.14155 0.00320 -0.08319 0.00000 -0.08368 0.05787 D11 2.21686 0.00177 -0.09518 0.00000 -0.09529 2.12158 D12 -1.98340 0.00637 -0.02822 0.00000 -0.02757 -2.01097 D13 2.02614 0.00194 -0.09075 0.00000 -0.09090 1.93524 D14 -2.18126 0.00650 -0.02301 0.00000 -0.02227 -2.20353 D15 -0.05707 0.00237 -0.09435 0.00000 -0.09494 -0.15201 D16 -1.43521 -0.00474 0.03551 0.00000 0.03536 -1.39985 D17 0.64058 -0.00018 0.10325 0.00000 0.10398 0.74456 D18 2.76477 -0.00431 0.03190 0.00000 0.03132 2.79609 Item Value Threshold Converged? Maximum Force 0.027892 0.000450 NO RMS Force 0.008624 0.000300 NO Maximum Displacement 0.152851 0.001800 NO RMS Displacement 0.054004 0.001200 NO Predicted change in Energy=-1.181475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.643744 -0.198153 1.046852 2 6 0 -0.266921 -1.763543 0.928374 3 1 0 -0.426094 -2.056503 -0.108645 4 1 0 0.323979 -2.506580 1.463861 5 1 0 -1.211018 -1.611728 1.450724 6 6 0 2.455904 -0.214724 0.952298 7 1 0 2.761188 0.830592 0.905447 8 1 0 2.848563 -0.679117 1.855949 9 1 0 2.778458 -0.733384 0.049776 10 6 0 -0.251016 1.381660 0.955760 11 1 0 -0.223250 1.868317 1.929220 12 1 0 0.195906 1.998046 0.176210 13 1 0 -1.275608 1.138077 0.675357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814882 0.000000 3 H 2.435815 1.089298 0.000000 4 H 2.367484 1.089960 1.799431 0.000000 5 H 2.366739 1.089594 1.801544 1.776836 0.000000 6 C 1.814700 3.132601 3.581014 3.171657 3.955549 7 H 2.358364 3.987419 4.418424 4.169956 4.694750 8 H 2.397330 3.426750 4.059581 3.141159 4.184993 9 H 2.416119 3.332791 3.470575 3.341905 4.318572 10 C 1.817884 3.145362 3.603411 3.963230 3.182289 11 H 2.408434 3.767494 4.426992 4.433480 3.649022 12 H 2.404551 3.863872 4.111860 4.686800 4.078516 13 H 2.368002 3.082347 3.397304 4.057578 2.857760 6 7 8 9 10 6 C 0.000000 7 H 1.089990 0.000000 8 H 1.089232 1.786144 0.000000 9 H 1.089769 1.782832 1.808347 0.000000 10 C 3.142589 3.062610 3.829430 3.804198 0.000000 11 H 3.531473 3.321424 3.991344 4.394475 1.088684 12 H 3.256724 2.911255 4.126174 3.761152 1.089665 13 H 3.978812 4.055023 4.658839 4.508788 1.089839 11 12 13 11 H 0.000000 12 H 1.807088 0.000000 13 H 1.792451 1.775964 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 16 0 -0.000069 0.000208 -0.066247 2 6 0 1.035406 1.486930 0.039798 3 1 0 1.238057 1.760585 1.074503 4 1 0 1.956202 1.261720 -0.498187 5 1 0 0.497317 2.275930 -0.484755 6 6 0 0.779921 -1.635230 0.034209 7 1 0 -0.038793 -2.352764 0.088357 8 1 0 1.362958 -1.800308 -0.870912 9 1 0 1.389901 -1.703846 0.934660 10 6 0 -1.809513 0.145412 0.031379 11 1 0 -2.242961 -0.090473 -0.939040 12 1 0 -2.176619 -0.515510 0.816098 13 1 0 -2.019833 1.178656 0.306915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7817169 5.7413027 3.0600620 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 182.6648847700 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= 1.21D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 -0.000036 0.000045 -0.042331 Ang= -4.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 0.000105 -0.000030 0.042533 Ang= 4.88 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640878950 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0048 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 16 -0.000394872 -0.000582524 0.019332776 2 6 -0.002234350 -0.003395393 -0.007965878 3 1 -0.000003243 0.000149387 -0.000263057 4 1 0.001169791 0.000418833 0.001049630 5 1 -0.000458206 0.000745003 0.000854225 6 6 0.004412468 -0.001739219 -0.006547753 7 1 -0.000383632 0.001633889 0.000279287 8 1 -0.001099476 -0.000204902 0.000436979 9 1 0.000123428 0.000148052 -0.000392284 10 6 -0.000949733 0.004975689 -0.006380399 11 1 0.000975251 -0.001257085 0.000582661 12 1 -0.000077705 0.000274417 -0.000647311 13 1 -0.001079722 -0.001166147 -0.000338876 ------------------------------------------------------------------- Cartesian Forces: Max 0.019332776 RMS 0.003924726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374277 RMS 0.001556969 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02308 0.00066 0.00635 0.00636 0.00637 Eigenvalues --- 0.07376 0.07456 0.07650 0.07838 0.07954 Eigenvalues --- 0.08267 0.11968 0.15249 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16160 0.20320 Eigenvalues --- 0.21553 0.24553 0.24701 0.27752 0.27766 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37281 RFO step: Lambda=-2.54636194D-02 EMin=-2.30793591D-02 I= 1 Eig= -2.31D-02 Dot1= 4.61D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.61D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.73D-05. Quartic linear search produced a step of -0.00398. Iteration 1 RMS(Cart)= 0.04998251 RMS(Int)= 0.00375290 Iteration 2 RMS(Cart)= 0.00507585 RMS(Int)= 0.00246684 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00246684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42963 0.00297 0.00015 -0.02612 -0.02597 3.40366 R2 3.42929 0.00337 0.00015 -0.01990 -0.01975 3.40953 R3 3.43530 0.00335 0.00015 -0.01391 -0.01376 3.42154 R4 2.05848 0.00021 0.00000 0.06505 0.06506 2.12353 R5 2.05973 0.00086 0.00002 0.05204 0.05206 2.11179 R6 2.05903 0.00091 0.00002 0.05130 0.05132 2.11036 R7 2.05978 0.00145 0.00003 0.04467 0.04470 2.10448 R8 2.05835 0.00005 0.00001 0.05991 0.05992 2.11827 R9 2.05936 0.00029 0.00001 0.06278 0.06279 2.12215 R10 2.05731 -0.00002 0.00000 0.06044 0.06044 2.11775 R11 2.05917 0.00059 0.00001 0.05844 0.05845 2.11762 R12 2.05950 0.00136 0.00003 0.04599 0.04602 2.10552 A1 2.08265 -0.00006 0.00001 -0.02633 -0.03550 2.04715 A2 2.09362 -0.00024 0.00001 -0.00510 -0.01533 2.07829 A3 2.09074 -0.00033 0.00001 -0.01142 -0.02132 2.06943 A4 1.94705 0.00038 -0.00009 0.12874 0.12882 2.07588 A5 1.85865 -0.00191 -0.00007 -0.03116 -0.03228 1.82637 A6 1.85803 -0.00095 -0.00001 -0.06337 -0.06355 1.79448 A7 1.94291 0.00100 0.00009 -0.02294 -0.02340 1.91951 A8 1.94685 0.00064 0.00008 -0.01070 -0.00968 1.93717 A9 1.90625 0.00066 0.00000 -0.00424 -0.00636 1.89989 A10 1.84748 -0.00113 -0.00011 -0.01715 -0.01743 1.83005 A11 1.89722 -0.00172 0.00001 -0.01993 -0.02027 1.87694 A12 1.92098 0.00068 -0.00008 0.07648 0.07626 1.99724 A13 1.92151 0.00083 0.00003 -0.00883 -0.00925 1.91226 A14 1.91552 0.00046 0.00004 -0.02348 -0.02340 1.89211 A15 1.95785 0.00075 0.00009 -0.00710 -0.00730 1.95055 A16 1.90828 -0.00244 -0.00001 0.00619 0.00590 1.91419 A17 1.90240 0.00089 -0.00007 0.04540 0.04499 1.94739 A18 1.85604 -0.00107 -0.00012 0.00667 0.00644 1.86248 A19 1.95667 0.00094 0.00010 -0.01115 -0.01152 1.94514 A20 1.93258 0.00123 0.00006 -0.01627 -0.01623 1.91635 A21 1.90493 0.00034 0.00002 -0.02878 -0.02895 1.87598 D1 -1.46440 0.00192 -0.00006 0.12618 0.12493 -1.33946 D2 0.65875 0.00214 -0.00005 0.15402 0.15258 0.81133 D3 2.69122 0.00153 -0.00009 0.10401 0.10462 2.79584 D4 1.48459 -0.00179 0.00008 -0.12749 -0.12735 1.35724 D5 -2.67545 -0.00157 0.00009 -0.09966 -0.09970 -2.77515 D6 -0.64298 -0.00218 0.00005 -0.14966 -0.14766 -0.79064 D7 3.00718 -0.00138 0.00005 -0.10155 -0.10066 2.90652 D8 -1.21230 -0.00188 0.00003 -0.13114 -0.12997 -1.34227 D9 0.93834 -0.00164 0.00010 -0.10385 -0.10256 0.83578 D10 0.05787 0.00231 -0.00009 0.15098 0.14963 0.20750 D11 2.12158 0.00181 -0.00010 0.12139 0.12032 2.24190 D12 -2.01097 0.00205 -0.00003 0.14869 0.14773 -1.86324 D13 1.93524 0.00180 -0.00010 0.12891 0.12898 2.06423 D14 -2.20353 0.00198 -0.00003 0.14813 0.14855 -2.05498 D15 -0.15201 0.00225 -0.00010 0.14111 0.14143 -0.01058 D16 -1.39985 -0.00190 0.00004 -0.12759 -0.12807 -1.52792 D17 0.74456 -0.00172 0.00011 -0.10837 -0.10851 0.63605 D18 2.79609 -0.00144 0.00004 -0.11539 -0.11563 2.68045 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.247114 0.001800 NO RMS Displacement 0.050587 0.001200 NO Predicted change in Energy=-8.697155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.640650 -0.201650 1.177619 2 6 0 -0.248861 -1.744394 0.907766 3 1 0 -0.436137 -2.086916 -0.145972 4 1 0 0.345510 -2.513395 1.459300 5 1 0 -1.210232 -1.574133 1.449904 6 6 0 2.430538 -0.228299 0.952004 7 1 0 2.730071 0.843786 0.918549 8 1 0 2.877946 -0.714972 1.857257 9 1 0 2.771765 -0.721666 0.002651 10 6 0 -0.235702 1.368287 0.964126 11 1 0 -0.246906 1.929111 1.934304 12 1 0 0.213165 1.982204 0.141106 13 1 0 -1.277972 1.114995 0.662569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801142 0.000000 3 H 2.542753 1.123724 0.000000 4 H 2.347471 1.117511 1.835689 0.000000 5 H 2.320262 1.116752 1.846344 1.817315 0.000000 6 C 1.804248 3.078909 3.588569 3.134702 3.913359 7 H 2.350688 3.946242 4.443770 4.153216 4.653457 8 H 2.393930 3.426101 4.108321 3.131442 4.197296 9 H 2.488497 3.315025 3.489503 3.349453 4.321752 10 C 1.810600 3.113219 3.634683 3.956067 3.137440 11 H 2.429088 3.814240 4.526790 4.506933 3.665428 12 H 2.454856 3.832592 4.130586 4.686743 4.048030 13 H 2.383263 3.048819 3.408029 4.054096 2.802838 6 7 8 9 10 6 C 0.000000 7 H 1.113645 0.000000 8 H 1.120941 1.825586 0.000000 9 H 1.122995 1.814179 1.857656 0.000000 10 C 3.107743 3.012140 3.851292 3.786449 0.000000 11 H 3.576037 3.327474 4.094119 4.457609 1.120667 12 H 3.234288 2.869709 4.161849 3.725120 1.120596 13 H 3.954903 4.025356 4.695499 4.495463 1.114191 11 12 13 11 H 0.000000 12 H 1.852038 0.000000 13 H 1.828440 1.802072 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 16 0 -0.001501 0.002136 -0.152879 2 6 0 0.986705 1.488229 0.090203 3 1 0 1.221064 1.820027 1.137935 4 1 0 1.934075 1.292151 -0.469148 5 1 0 0.400612 2.267297 -0.454483 6 6 0 0.821512 -1.586234 0.081726 7 1 0 -0.004729 -2.331213 0.132087 8 1 0 1.446961 -1.780283 -0.828036 9 1 0 1.425112 -1.661696 1.025702 10 6 0 -1.795088 0.090507 0.078448 11 1 0 -2.312392 -0.159797 -0.883653 12 1 0 -2.136344 -0.575540 0.912512 13 1 0 -2.029113 1.139859 0.370875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8458322 5.7146569 3.1124281 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 182.4489881567 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= 1.09D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.001325 -0.001753 -0.013512 Ang= 1.57 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.641893755 A.U. after 13 cycles NFock= 13 Conv=0.48D-09 -V/T= 2.0055 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 16 0.002719589 -0.003214723 0.032502522 2 6 -0.014805017 -0.019079807 -0.007802909 3 1 0.006245991 0.012383589 0.016078574 4 1 -0.008690772 0.011246020 -0.006839648 5 1 0.012246909 -0.006046050 -0.008055849 6 6 0.023826384 0.001592986 -0.012412436 7 1 -0.002272520 -0.012541800 0.001802535 8 1 -0.008792328 0.007540890 -0.015643728 9 1 -0.009304960 0.007506234 0.015716523 10 6 -0.010918341 0.021830016 -0.017838361 11 1 0.003267953 -0.012776016 -0.015270817 12 1 -0.005890094 -0.010393580 0.013155273 13 1 0.012367206 0.001952242 0.004608322 ------------------------------------------------------------------- Cartesian Forces: Max 0.032502522 RMS 0.012550469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019892883 RMS 0.008225759 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00635 0.00637 0.00638 0.06558 Eigenvalues --- 0.07042 0.07440 0.07753 0.08038 0.08469 Eigenvalues --- 0.11200 0.15023 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16203 0.17168 0.22683 Eigenvalues --- 0.22928 0.23225 0.27752 0.27766 0.37207 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37262 0.88784 RFO step: Lambda=-1.12050049D-02 EMin= 5.43584866D-04 Quartic linear search produced a step of -0.35725. Iteration 1 RMS(Cart)= 0.06283151 RMS(Int)= 0.00701975 Iteration 2 RMS(Cart)= 0.00909702 RMS(Int)= 0.00230769 Iteration 3 RMS(Cart)= 0.00002245 RMS(Int)= 0.00230760 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00230760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40366 0.00474 0.00928 0.08416 0.09343 3.49710 R2 3.40953 0.00469 0.00706 0.08804 0.09510 3.50463 R3 3.42154 0.00291 0.00492 0.09186 0.09678 3.51831 R4 2.12353 -0.01989 -0.02324 0.01002 -0.01323 2.11031 R5 2.11179 -0.01574 -0.01860 0.01709 -0.00151 2.11028 R6 2.11036 -0.01538 -0.01833 0.01725 -0.00108 2.10928 R7 2.10448 -0.01274 -0.01597 0.02303 0.00707 2.11155 R8 2.11827 -0.01942 -0.02141 0.00854 -0.01287 2.10540 R9 2.12215 -0.01941 -0.02243 0.01141 -0.01102 2.11113 R10 2.11775 -0.01965 -0.02159 0.00725 -0.01434 2.10342 R11 2.11762 -0.01772 -0.02088 0.01410 -0.00678 2.11084 R12 2.10552 -0.01326 -0.01644 0.02201 0.00557 2.11108 A1 2.04715 0.00288 0.01268 -0.04582 -0.04283 2.00432 A2 2.07829 -0.00324 0.00548 -0.04968 -0.05252 2.02577 A3 2.06943 -0.00297 0.00762 -0.05002 -0.05103 2.01839 A4 2.07588 -0.01299 -0.04602 0.00796 -0.03882 2.03706 A5 1.82637 0.00142 0.01153 -0.06968 -0.05885 1.76752 A6 1.79448 0.00825 0.02270 -0.04264 -0.02042 1.77406 A7 1.91951 0.00429 0.00836 0.04377 0.05111 1.97062 A8 1.93717 0.00113 0.00346 0.04048 0.04330 1.98046 A9 1.89989 -0.00159 0.00227 0.01172 0.01361 1.91351 A10 1.83005 0.00309 0.00623 -0.04876 -0.04331 1.78674 A11 1.87694 -0.00108 0.00724 -0.05868 -0.05212 1.82483 A12 1.99724 -0.00569 -0.02725 0.01194 -0.01570 1.98155 A13 1.91226 -0.00009 0.00330 0.02423 0.02612 1.93838 A14 1.89211 0.00187 0.00836 0.02334 0.03118 1.92329 A15 1.95055 0.00207 0.00261 0.04354 0.04579 1.99634 A16 1.91419 -0.00680 -0.00211 -0.07561 -0.07886 1.83532 A17 1.94739 -0.00037 -0.01607 0.01458 -0.00177 1.94562 A18 1.86248 0.00000 -0.00230 -0.04523 -0.04869 1.81379 A19 1.94514 0.00274 0.00412 0.04855 0.05236 1.99750 A20 1.91635 0.00267 0.00580 0.03869 0.04191 1.95827 A21 1.87598 0.00194 0.01034 0.01809 0.02812 1.90410 D1 -1.33946 0.00490 -0.04463 0.18638 0.14111 -1.19835 D2 0.81133 0.00301 -0.05451 0.19185 0.13708 0.94841 D3 2.79584 0.00495 -0.03738 0.16295 0.12501 2.92085 D4 1.35724 -0.00374 0.04550 -0.17134 -0.12551 1.23173 D5 -2.77515 -0.00563 0.03562 -0.16587 -0.12954 -2.90469 D6 -0.79064 -0.00368 0.05275 -0.19477 -0.14161 -0.93225 D7 2.90652 -0.00355 0.03596 -0.14687 -0.11109 2.79543 D8 -1.34227 -0.00265 0.04643 -0.16955 -0.12237 -1.46463 D9 0.83578 -0.00477 0.03664 -0.14981 -0.11300 0.72278 D10 0.20750 0.00512 -0.05345 0.20891 0.15478 0.36228 D11 2.24190 0.00603 -0.04298 0.18623 0.14350 2.38540 D12 -1.86324 0.00390 -0.05278 0.20597 0.15287 -1.71037 D13 2.06423 0.00447 -0.04608 0.18659 0.14020 2.20442 D14 -2.05498 0.00284 -0.05307 0.20471 0.15029 -1.90469 D15 -0.01058 0.00497 -0.05053 0.20728 0.15439 0.14382 D16 -1.52792 -0.00279 0.04575 -0.17463 -0.12651 -1.65443 D17 0.63605 -0.00442 0.03877 -0.15651 -0.11641 0.51964 D18 2.68045 -0.00229 0.04131 -0.15394 -0.11231 2.56815 Item Value Threshold Converged? Maximum Force 0.019893 0.000450 NO RMS Force 0.008226 0.000300 NO Maximum Displacement 0.304375 0.001800 NO RMS Displacement 0.066112 0.001200 NO Predicted change in Energy=-9.377473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.640617 -0.203877 1.338687 2 6 0 -0.267966 -1.758365 0.911247 3 1 0 -0.380747 -1.991389 -0.175057 4 1 0 0.335558 -2.521628 1.459181 5 1 0 -1.240769 -1.602244 1.435785 6 6 0 2.454608 -0.230853 0.953796 7 1 0 2.709632 0.856681 0.925872 8 1 0 2.920407 -0.728819 1.834903 9 1 0 2.695494 -0.708795 -0.026815 10 6 0 -0.240804 1.390667 0.955451 11 1 0 -0.240912 1.960243 1.911761 12 1 0 0.235979 1.925794 0.098700 13 1 0 -1.267263 1.065545 0.657674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.850584 0.000000 3 H 2.555348 1.116725 0.000000 4 H 2.340844 1.116711 1.861446 0.000000 5 H 2.346160 1.116181 1.867051 1.824999 0.000000 6 C 1.854571 3.122101 3.523214 3.161240 3.970999 7 H 2.361361 3.962924 4.344421 4.163366 4.681024 8 H 2.391493 3.475461 4.065912 3.168087 4.270544 9 H 2.518345 3.280800 3.336207 3.326235 4.293205 10 C 1.861812 3.149459 3.568744 3.986476 3.191890 11 H 2.406018 3.850949 4.470991 4.541401 3.730627 12 H 2.497358 3.806208 3.974873 4.651923 4.051620 13 H 2.390652 3.006221 3.290015 4.009896 2.779074 6 7 8 9 10 6 C 0.000000 7 H 1.117384 0.000000 8 H 1.114131 1.839721 0.000000 9 H 1.117163 1.832629 1.875362 0.000000 10 C 3.145565 2.998515 3.906266 3.740914 0.000000 11 H 3.603391 3.300839 4.151013 4.416370 1.113080 12 H 3.210083 2.818897 4.155422 3.606387 1.117007 13 H 3.952298 3.991397 4.705549 4.395481 1.117136 11 12 13 11 H 0.000000 12 H 1.875047 0.000000 13 H 1.851112 1.819950 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 16 0 0.000496 0.002135 -0.258173 2 6 0 0.969081 1.525765 0.148098 3 1 0 1.130703 1.743935 1.231314 4 1 0 1.920867 1.332811 -0.403189 5 1 0 0.382083 2.313776 -0.381364 6 6 0 0.856917 -1.594306 0.138507 7 1 0 0.006894 -2.318455 0.178685 8 1 0 1.507933 -1.789675 -0.744271 9 1 0 1.397579 -1.579582 1.116015 10 6 0 -1.818482 0.060022 0.134648 11 1 0 -2.330272 -0.210456 -0.816068 12 1 0 -2.071240 -0.599893 0.999709 13 1 0 -1.997583 1.124497 0.422413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6200399 5.5324650 3.0709219 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 179.8647818318 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= 9.78D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000247 0.001524 -0.007822 Ang= -0.91 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.653455992 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -V/T= 2.0056 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 16 0.002306882 -0.002413380 0.025973429 2 6 -0.000350817 0.000960467 -0.002100461 3 1 0.002777948 0.006078042 0.016154537 4 1 -0.010804257 0.007542820 -0.009677254 5 1 0.011754364 -0.006510698 -0.009729226 6 6 -0.000682351 0.008603865 -0.010487374 7 1 0.001327190 -0.016206549 0.001297195 8 1 -0.004917946 0.006018585 -0.014635648 9 1 -0.004580347 0.006025192 0.015537229 10 6 -0.003718242 -0.004672414 -0.017610447 11 1 0.000583644 -0.006891002 -0.014891508 12 1 -0.006405274 -0.006723959 0.014169494 13 1 0.012709206 0.008189030 0.006000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.025973429 RMS 0.009779857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017263127 RMS 0.008133363 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.16D-02 DEPred=-9.38D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8755D+00 Trust test= 1.23D+00 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00635 0.00637 0.00651 0.07004 Eigenvalues --- 0.07342 0.07621 0.08130 0.08326 0.08507 Eigenvalues --- 0.10389 0.15510 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16208 0.18966 0.19966 Eigenvalues --- 0.20162 0.21651 0.27758 0.27777 0.36925 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37274 0.68718 RFO step: Lambda=-9.41463984D-03 EMin= 2.88162870D-03 Quartic linear search produced a step of 0.91746. Iteration 1 RMS(Cart)= 0.10971520 RMS(Int)= 0.02260666 Iteration 2 RMS(Cart)= 0.03122955 RMS(Int)= 0.01132002 Iteration 3 RMS(Cart)= 0.00036062 RMS(Int)= 0.01131588 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.01131587 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.01131587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49710 -0.00720 0.08572 0.00188 0.08760 3.58470 R2 3.50463 -0.00700 0.08725 0.00580 0.09305 3.59768 R3 3.51831 -0.00761 0.08879 0.00706 0.09584 3.61416 R4 2.11031 -0.01726 -0.01213 -0.01606 -0.02819 2.08211 R5 2.11028 -0.01574 -0.00139 -0.01181 -0.01320 2.09708 R6 2.10928 -0.01573 -0.00099 -0.01219 -0.01318 2.09609 R7 2.11155 -0.01550 0.00648 -0.01182 -0.00534 2.10621 R8 2.10540 -0.01632 -0.01181 -0.01341 -0.02522 2.08019 R9 2.11113 -0.01720 -0.01011 -0.01595 -0.02606 2.08507 R10 2.10342 -0.01632 -0.01315 -0.01344 -0.02660 2.07682 R11 2.11084 -0.01682 -0.00622 -0.01520 -0.02142 2.08942 R12 2.11108 -0.01566 0.00511 -0.01219 -0.00709 2.10400 A1 2.00432 0.00043 -0.03929 -0.03073 -0.11541 1.88892 A2 2.02577 -0.00373 -0.04819 -0.03496 -0.12585 1.89992 A3 2.01839 -0.00334 -0.04682 -0.03403 -0.12405 1.89434 A4 2.03706 -0.00770 -0.03562 -0.02785 -0.06464 1.97242 A5 1.76752 0.00744 -0.05399 0.03139 -0.02417 1.74335 A6 1.77406 0.00882 -0.01874 0.02989 0.01058 1.78464 A7 1.97062 -0.00174 0.04690 -0.00844 0.03611 2.00673 A8 1.98046 -0.00248 0.03972 -0.01045 0.02880 2.00926 A9 1.91351 -0.00262 0.01249 -0.00758 0.00371 1.91722 A10 1.78674 0.00829 -0.03974 0.02655 -0.01420 1.77253 A11 1.82483 0.00267 -0.04781 0.01979 -0.02923 1.79560 A12 1.98155 -0.00365 -0.01440 -0.01700 -0.03223 1.94931 A13 1.93838 -0.00291 0.02396 -0.01075 0.01128 1.94966 A14 1.92329 -0.00111 0.02861 0.00092 0.02872 1.95202 A15 1.99634 -0.00215 0.04201 -0.01490 0.02598 2.02232 A16 1.83532 0.00027 -0.07235 0.01558 -0.05869 1.77663 A17 1.94562 -0.00021 -0.00163 -0.00792 -0.01039 1.93523 A18 1.81379 0.00636 -0.04467 0.02090 -0.02534 1.78844 A19 1.99750 -0.00231 0.04804 -0.01599 0.03076 2.02826 A20 1.95827 -0.00262 0.03845 -0.01247 0.02220 1.98046 A21 1.90410 -0.00060 0.02580 0.00350 0.02857 1.93267 D1 -1.19835 0.00486 0.12946 0.06580 0.18844 -1.00991 D2 0.94841 0.00376 0.12577 0.06239 0.18255 1.13096 D3 2.92085 0.00594 0.11469 0.07309 0.18212 3.10297 D4 1.23173 -0.00501 -0.11515 -0.07597 -0.18588 1.04585 D5 -2.90469 -0.00611 -0.11885 -0.07938 -0.19177 -3.09646 D6 -0.93225 -0.00393 -0.12992 -0.06868 -0.19220 -1.12445 D7 2.79543 -0.00387 -0.10192 -0.04819 -0.14484 2.65060 D8 -1.46463 -0.00280 -0.11227 -0.04217 -0.14819 -1.61283 D9 0.72278 -0.00588 -0.10368 -0.05737 -0.15509 0.56769 D10 0.36228 0.00612 0.14201 0.09335 0.22899 0.59127 D11 2.38540 0.00720 0.13166 0.09937 0.22563 2.61103 D12 -1.71037 0.00412 0.14025 0.08418 0.21873 -1.49164 D13 2.20442 0.00580 0.12862 0.09515 0.21784 2.42227 D14 -1.90469 0.00301 0.13789 0.08107 0.21205 -1.69264 D15 0.14382 0.00583 0.14165 0.09331 0.22639 0.37021 D16 -1.65443 -0.00262 -0.11606 -0.04644 -0.15416 -1.80859 D17 0.51964 -0.00541 -0.10680 -0.06052 -0.15995 0.35969 D18 2.56815 -0.00259 -0.10304 -0.04827 -0.14561 2.42254 Item Value Threshold Converged? Maximum Force 0.017263 0.000450 NO RMS Force 0.008133 0.000300 NO Maximum Displacement 0.504121 0.001800 NO RMS Displacement 0.130401 0.001200 NO Predicted change in Energy=-1.237689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.637280 -0.203306 1.605456 2 6 0 -0.257081 -1.731069 0.923955 3 1 0 -0.252314 -1.777604 -0.176858 4 1 0 0.321591 -2.531839 1.429325 5 1 0 -1.261004 -1.642280 1.387191 6 6 0 2.428554 -0.225069 0.960975 7 1 0 2.672752 0.862264 0.943271 8 1 0 2.970954 -0.751188 1.761434 9 1 0 2.495084 -0.677154 -0.043327 10 6 0 -0.228751 1.367359 0.941547 11 1 0 -0.232518 2.014314 1.829943 12 1 0 0.297409 1.761573 0.052582 13 1 0 -1.238121 0.986957 0.665690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.896942 0.000000 3 H 2.538983 1.101806 0.000000 4 H 2.356427 1.109726 1.864956 0.000000 5 H 2.392022 1.109204 1.866017 1.815956 0.000000 6 C 1.903810 3.079293 3.300315 3.159087 3.975297 7 H 2.391041 3.912758 4.096291 4.157420 4.684468 8 H 2.402195 3.475882 3.898713 3.209384 4.340919 9 H 2.528726 3.101739 2.962602 3.214441 4.133527 10 C 1.912530 3.098608 3.337990 3.967940 3.212798 11 H 2.392651 3.853481 4.290255 4.597286 3.824199 12 H 2.527386 3.642156 3.588956 4.508813 3.974424 13 H 2.411848 2.901173 3.053604 3.923998 2.726531 6 7 8 9 10 6 C 0.000000 7 H 1.114557 0.000000 8 H 1.100787 1.833450 0.000000 9 H 1.103373 1.837049 1.867912 0.000000 10 C 3.097978 2.945139 3.924101 3.545319 0.000000 11 H 3.584863 3.248693 4.232603 4.265320 1.099006 12 H 3.051836 2.691531 4.047467 3.284260 1.105671 13 H 3.873074 3.922694 4.683814 4.148348 1.113387 11 12 13 11 H 0.000000 12 H 1.871822 0.000000 13 H 1.849915 1.825866 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 16 0 0.003299 0.003377 -0.431175 2 6 0 0.843973 1.565142 0.241540 3 1 0 0.881193 1.594097 1.342336 4 1 0 1.830985 1.480719 -0.258633 5 1 0 0.250270 2.374180 -0.231012 6 6 0 0.946557 -1.512420 0.229972 7 1 0 0.142760 -2.284261 0.250250 8 1 0 1.681188 -1.710442 -0.565539 9 1 0 1.363137 -1.327060 1.234727 10 6 0 -1.791865 -0.063802 0.225061 11 1 0 -2.343181 -0.402826 -0.663155 12 1 0 -1.860715 -0.710825 1.119001 13 1 0 -1.990409 0.998874 0.491391 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4573041 5.4102385 3.1821498 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 178.5855708294 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= 6.94D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.000757 0.002911 -0.034382 Ang= -3.96 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.666091761 A.U. after 12 cycles NFock= 12 Conv=0.58D-09 -V/T= 2.0056 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 16 0.001402354 0.000038880 -0.008543588 2 6 0.010285084 0.014412479 0.015053855 3 1 -0.000322748 -0.000085718 0.009201220 4 1 -0.009256314 0.003087251 -0.010737773 5 1 0.008732999 -0.004333355 -0.009129247 6 6 -0.019560221 0.014281135 0.003524954 7 1 0.003099234 -0.015843431 -0.000316553 8 1 0.000092266 0.002425037 -0.009842519 9 1 -0.000070277 0.002364534 0.009631630 10 6 0.001186389 -0.026750564 -0.003834226 11 1 -0.001828674 0.000858592 -0.010251071 12 1 -0.004141642 -0.001834638 0.010510765 13 1 0.010381549 0.011379798 0.004732553 ------------------------------------------------------------------- Cartesian Forces: Max 0.026750564 RMS 0.009311029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016561311 RMS 0.007588402 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.26D-02 DEPred=-1.24D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 2.4000D+00 2.5696D+00 Trust test= 1.02D+00 RLast= 8.57D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.00635 0.00637 0.01482 0.06951 Eigenvalues --- 0.07521 0.07710 0.08109 0.08664 0.08691 Eigenvalues --- 0.09828 0.15564 0.15739 0.15852 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16370 Eigenvalues --- 0.19692 0.23883 0.27757 0.27802 0.36932 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37387 0.52579 RFO step: Lambda=-9.17861604D-03 EMin= 6.22195793D-03 Quartic linear search produced a step of 0.24789. Iteration 1 RMS(Cart)= 0.09686870 RMS(Int)= 0.00740541 Iteration 2 RMS(Cart)= 0.00824035 RMS(Int)= 0.00396055 Iteration 3 RMS(Cart)= 0.00002012 RMS(Int)= 0.00396051 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00396051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58470 -0.01656 0.02172 -0.01478 0.00694 3.59164 R2 3.59768 -0.01652 0.02307 -0.01305 0.01001 3.60769 R3 3.61416 -0.01636 0.02376 -0.01541 0.00835 3.62251 R4 2.08211 -0.00919 -0.00699 -0.03048 -0.03747 2.04464 R5 2.09708 -0.01194 -0.00327 -0.02922 -0.03249 2.06459 R6 2.09609 -0.01206 -0.00327 -0.02902 -0.03229 2.06380 R7 2.10621 -0.01477 -0.00132 -0.03110 -0.03242 2.07379 R8 2.08019 -0.00827 -0.00625 -0.02632 -0.03258 2.04761 R9 2.08507 -0.00974 -0.00646 -0.03096 -0.03742 2.04765 R10 2.07682 -0.00777 -0.00659 -0.02517 -0.03176 2.04506 R11 2.08942 -0.01108 -0.00531 -0.03126 -0.03657 2.05284 R12 2.10400 -0.01447 -0.00176 -0.03128 -0.03303 2.07096 A1 1.88892 -0.00177 -0.02861 -0.02035 -0.06391 1.82500 A2 1.89992 -0.00300 -0.03120 -0.02380 -0.06926 1.83066 A3 1.89434 -0.00231 -0.03075 -0.01923 -0.06457 1.82977 A4 1.97242 -0.00331 -0.01602 -0.08041 -0.09569 1.87673 A5 1.74335 0.01266 -0.00599 0.07307 0.06614 1.80949 A6 1.78464 0.00788 0.00262 0.06558 0.06743 1.85207 A7 2.00673 -0.00587 0.00895 -0.01406 -0.00435 2.00238 A8 2.00926 -0.00462 0.00714 -0.01820 -0.01016 1.99910 A9 1.91722 -0.00297 0.00092 -0.00723 -0.00963 1.90759 A10 1.77253 0.01056 -0.00352 0.04373 0.03983 1.81237 A11 1.79560 0.00712 -0.00725 0.05585 0.04816 1.84376 A12 1.94931 -0.00280 -0.00799 -0.05399 -0.06167 1.88764 A13 1.94966 -0.00434 0.00280 -0.01393 -0.01263 1.93703 A14 1.95202 -0.00262 0.00712 0.00385 0.01143 1.96345 A15 2.02232 -0.00507 0.00644 -0.02468 -0.01800 2.00432 A16 1.77663 0.00906 -0.01455 0.05413 0.03925 1.81589 A17 1.93523 -0.00192 -0.00257 -0.03698 -0.03946 1.89578 A18 1.78844 0.01028 -0.00628 0.03098 0.02441 1.81285 A19 2.02826 -0.00609 0.00763 -0.02679 -0.01909 2.00917 A20 1.98046 -0.00607 0.00550 -0.02075 -0.01622 1.96424 A21 1.93267 -0.00200 0.00708 0.00861 0.01587 1.94854 D1 -1.00991 0.00212 0.04671 0.01845 0.06249 -0.94743 D2 1.13096 0.00137 0.04525 0.00824 0.04905 1.18001 D3 3.10297 0.00436 0.04514 0.04166 0.08605 -3.09416 D4 1.04585 -0.00328 -0.04608 -0.02901 -0.07251 0.97334 D5 -3.09646 -0.00403 -0.04754 -0.03922 -0.08595 3.10077 D6 -1.12445 -0.00104 -0.04765 -0.00579 -0.04895 -1.17340 D7 2.65060 -0.00205 -0.03590 -0.01194 -0.04624 2.60436 D8 -1.61283 -0.00061 -0.03674 0.00726 -0.02623 -1.63906 D9 0.56769 -0.00373 -0.03845 -0.01668 -0.05255 0.51514 D10 0.59127 0.00378 0.05676 0.03827 0.09169 0.68295 D11 2.61103 0.00521 0.05593 0.05747 0.11169 2.72272 D12 -1.49164 0.00209 0.05422 0.03353 0.08538 -1.40627 D13 2.42227 0.00426 0.05400 0.04716 0.09886 2.52112 D14 -1.69264 0.00152 0.05257 0.02910 0.07893 -1.61371 D15 0.37021 0.00398 0.05612 0.03935 0.09218 0.46239 D16 -1.80859 -0.00082 -0.03821 -0.00118 -0.03615 -1.84474 D17 0.35969 -0.00356 -0.03965 -0.01925 -0.05608 0.30361 D18 2.42254 -0.00110 -0.03610 -0.00900 -0.04283 2.37971 Item Value Threshold Converged? Maximum Force 0.016561 0.000450 NO RMS Force 0.007588 0.000300 NO Maximum Displacement 0.326260 0.001800 NO RMS Displacement 0.099519 0.001200 NO Predicted change in Energy=-6.640234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.635603 -0.196265 1.728354 2 6 0 -0.232289 -1.698499 0.952222 3 1 0 -0.146903 -1.604954 -0.122318 4 1 0 0.297756 -2.552633 1.380165 5 1 0 -1.257358 -1.684346 1.328725 6 6 0 2.390183 -0.213889 0.976131 7 1 0 2.671424 0.846281 0.941004 8 1 0 3.006141 -0.755478 1.684195 9 1 0 2.330443 -0.659880 -0.009591 10 6 0 -0.220467 1.327898 0.941739 11 1 0 -0.242648 2.057867 1.740365 12 1 0 0.341461 1.625122 0.060842 13 1 0 -1.219512 0.961736 0.679352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.900612 0.000000 3 H 2.453917 1.081979 0.000000 4 H 2.405794 1.092532 1.831194 0.000000 5 H 2.440777 1.092118 1.828918 1.781838 0.000000 6 C 1.909109 3.013635 3.094908 3.164050 3.948559 7 H 2.418964 3.861034 3.883578 4.168906 4.689321 8 H 2.436005 3.451449 3.731861 3.264590 4.377965 9 H 2.471411 2.927697 2.653887 3.105761 3.963955 10 C 1.916948 3.026438 3.120777 3.939453 3.209130 11 H 2.419210 3.838172 4.110355 4.656016 3.899133 12 H 2.486878 3.488582 3.271917 4.381342 3.887972 13 H 2.425453 2.850600 2.895007 3.891533 2.724861 6 7 8 9 10 6 C 0.000000 7 H 1.097402 0.000000 8 H 1.083549 1.797220 0.000000 9 H 1.083570 1.813400 1.826094 0.000000 10 C 3.032125 2.931722 3.911866 3.370969 0.000000 11 H 3.560439 3.255570 4.297988 4.131500 1.082197 12 H 2.901202 2.609599 3.924672 3.030222 1.086317 13 H 3.807895 3.901432 4.670618 3.963137 1.095906 11 12 13 11 H 0.000000 12 H 1.830095 0.000000 13 H 1.811495 1.805345 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 16 0 0.002512 0.003890 -0.506110 2 6 0 0.290006 1.713447 0.273050 3 1 0 0.281772 1.587363 1.347626 4 1 0 1.249861 2.028723 -0.142769 5 1 0 -0.500710 2.359801 -0.113881 6 6 0 1.350344 -1.107475 0.263901 7 1 0 0.885839 -2.101281 0.293500 8 1 0 2.179283 -1.087225 -0.433614 9 1 0 1.577878 -0.726544 1.252458 10 6 0 -1.641726 -0.616266 0.259773 11 1 0 -2.116608 -1.162478 -0.544770 12 1 0 -1.412473 -1.204317 1.143925 13 1 0 -2.176780 0.305480 0.514944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4882274 5.4497281 3.3155737 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 179.7582412786 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= 5.78D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986596 -0.000983 0.001632 -0.163169 Ang= -18.78 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.672627949 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -V/T= 2.0053 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 16 0.000045386 0.000784484 -0.011101469 2 6 0.013158527 0.018396338 0.015673966 3 1 -0.002189006 -0.004413035 -0.004970450 4 1 -0.000275027 -0.000930197 -0.004877299 5 1 0.000383128 0.001548284 -0.002834937 6 6 -0.025681220 0.011925869 0.008160632 7 1 0.001810939 -0.005253892 -0.000907571 8 1 0.002626742 -0.003837561 0.000183871 9 1 0.003112673 -0.001806401 -0.003327378 10 6 0.005044998 -0.030917531 0.003612391 11 1 -0.000184143 0.005597478 0.000236139 12 1 0.000202789 0.003053287 -0.000757157 13 1 0.001944215 0.005852877 0.000909261 ------------------------------------------------------------------- Cartesian Forces: Max 0.030917531 RMS 0.008749712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018291561 RMS 0.005293395 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.54D-03 DEPred=-6.64D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 4.0363D+00 1.1550D+00 Trust test= 9.84D-01 RLast= 3.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.00635 0.00637 0.01964 0.07869 Eigenvalues --- 0.07894 0.08037 0.08185 0.08392 0.08455 Eigenvalues --- 0.13265 0.14163 0.14366 0.14898 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16292 Eigenvalues --- 0.16844 0.25924 0.27767 0.27789 0.37201 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.37358 0.40955 RFO step: Lambda=-7.98454756D-03 EMin= 6.09288201D-03 Quartic linear search produced a step of 0.20008. Iteration 1 RMS(Cart)= 0.07312006 RMS(Int)= 0.00315927 Iteration 2 RMS(Cart)= 0.00437201 RMS(Int)= 0.00144436 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00144436 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59164 -0.01782 0.00139 -0.07246 -0.07108 3.52056 R2 3.60769 -0.01829 0.00200 -0.07135 -0.06935 3.53835 R3 3.62251 -0.01782 0.00167 -0.07258 -0.07091 3.55160 R4 2.04464 0.00438 -0.00750 0.02549 0.01799 2.06264 R5 2.06459 -0.00132 -0.00650 0.00830 0.00180 2.06638 R6 2.06380 -0.00132 -0.00646 0.00875 0.00229 2.06609 R7 2.07379 -0.00458 -0.00649 -0.00011 -0.00659 2.06720 R8 2.04761 0.00353 -0.00652 0.02129 0.01478 2.06239 R9 2.04765 0.00360 -0.00749 0.02245 0.01496 2.06261 R10 2.04506 0.00395 -0.00636 0.02296 0.01661 2.06166 R11 2.05284 0.00155 -0.00732 0.01704 0.00972 2.06256 R12 2.07096 -0.00395 -0.00661 0.00164 -0.00497 2.06599 A1 1.82500 -0.00200 -0.01279 -0.04316 -0.06091 1.76409 A2 1.83066 -0.00198 -0.01386 -0.04101 -0.05982 1.77084 A3 1.82977 -0.00110 -0.01292 -0.03750 -0.05561 1.77416 A4 1.87673 0.00707 -0.01915 0.04682 0.02749 1.90422 A5 1.80949 0.00448 0.01323 0.02809 0.04058 1.85007 A6 1.85207 -0.00139 0.01349 -0.00089 0.01208 1.86415 A7 2.00238 -0.00541 -0.00087 -0.03568 -0.03697 1.96541 A8 1.99910 -0.00390 -0.00203 -0.02995 -0.03197 1.96713 A9 1.90759 0.00055 -0.00193 0.00205 -0.00116 1.90643 A10 1.81237 0.00498 0.00797 0.02926 0.03663 1.84900 A11 1.84376 0.00066 0.00964 0.01310 0.02232 1.86608 A12 1.88764 0.00374 -0.01234 0.02775 0.01520 1.90284 A13 1.93703 -0.00144 -0.00253 -0.01066 -0.01414 1.92290 A14 1.96345 -0.00273 0.00229 -0.01644 -0.01456 1.94889 A15 2.00432 -0.00378 -0.00360 -0.03243 -0.03608 1.96824 A16 1.81589 0.00384 0.00785 0.02972 0.03695 1.85283 A17 1.89578 0.00177 -0.00789 0.01782 0.00959 1.90537 A18 1.81285 0.00688 0.00488 0.04031 0.04439 1.85724 A19 2.00917 -0.00442 -0.00382 -0.03633 -0.04032 1.96885 A20 1.96424 -0.00368 -0.00324 -0.02316 -0.02768 1.93656 A21 1.94854 -0.00231 0.00318 -0.01380 -0.01118 1.93736 D1 -0.94743 0.00090 0.01250 0.02884 0.04002 -0.90740 D2 1.18001 0.00041 0.00981 0.02497 0.03326 1.21327 D3 -3.09416 0.00241 0.01722 0.03907 0.05572 -3.03845 D4 0.97334 -0.00181 -0.01451 -0.04405 -0.05760 0.91574 D5 3.10077 -0.00229 -0.01720 -0.04792 -0.06436 3.03641 D6 -1.17340 -0.00030 -0.00979 -0.03382 -0.04190 -1.21531 D7 2.60436 -0.00086 -0.00925 0.01263 0.00417 2.60853 D8 -1.63906 -0.00001 -0.00525 0.01901 0.01518 -1.62388 D9 0.51514 -0.00205 -0.01051 0.00335 -0.00628 0.50886 D10 0.68295 0.00248 0.01834 0.08802 0.10509 0.78805 D11 2.72272 0.00333 0.02235 0.09440 0.11610 2.83882 D12 -1.40627 0.00129 0.01708 0.07875 0.09464 -1.31163 D13 2.52112 0.00316 0.01978 0.08494 0.10417 2.62530 D14 -1.61371 0.00106 0.01579 0.06826 0.08285 -1.53086 D15 0.46239 0.00281 0.01844 0.08171 0.09880 0.56119 D16 -1.84474 -0.00020 -0.00723 0.00773 0.00201 -1.84273 D17 0.30361 -0.00230 -0.01122 -0.00895 -0.01931 0.28430 D18 2.37971 -0.00055 -0.00857 0.00449 -0.00336 2.37635 Item Value Threshold Converged? Maximum Force 0.018292 0.000450 NO RMS Force 0.005293 0.000300 NO Maximum Displacement 0.225624 0.001800 NO RMS Displacement 0.075978 0.001200 NO Predicted change in Energy=-4.409076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.630954 -0.190838 1.811541 2 6 0 -0.185034 -1.639118 0.970460 3 1 0 -0.091202 -1.523543 -0.110842 4 1 0 0.325372 -2.531217 1.343758 5 1 0 -1.225935 -1.653423 1.304655 6 6 0 2.316323 -0.204047 0.995891 7 1 0 2.648725 0.837955 0.976219 8 1 0 2.973568 -0.796785 1.634464 9 1 0 2.221321 -0.615732 -0.010505 10 6 0 -0.197530 1.258092 0.947565 11 1 0 -0.215004 2.073811 1.671821 12 1 0 0.363859 1.505727 0.044900 13 1 0 -1.211582 0.932078 0.701258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.863000 0.000000 3 H 2.448094 1.091501 0.000000 4 H 2.406153 1.093484 1.817912 0.000000 5 H 2.417462 1.093328 1.818823 1.782864 0.000000 6 C 1.872412 2.883897 2.960085 3.082307 3.839742 7 H 2.414038 3.763790 3.776980 4.109060 4.618206 8 H 2.426185 3.335746 3.600985 3.178948 4.298655 9 H 2.455536 2.792876 2.486354 3.016246 3.832757 10 C 1.879425 2.897328 2.978091 3.845681 3.108384 11 H 2.421529 3.778710 4.016736 4.648217 3.879313 12 H 2.463878 3.323852 3.067216 4.240923 3.754285 13 H 2.426645 2.781604 2.818658 3.843104 2.655016 6 7 8 9 10 6 C 0.000000 7 H 1.093914 0.000000 8 H 1.091368 1.791978 0.000000 9 H 1.091487 1.808177 1.817850 0.000000 10 C 2.908547 2.877239 3.840601 3.206237 0.000000 11 H 3.471763 3.195645 4.290537 3.999943 1.090985 12 H 2.764024 2.556147 3.826076 2.820253 1.091460 13 H 3.718024 3.871232 4.623346 3.832382 1.093277 11 12 13 11 H 0.000000 12 H 1.817876 0.000000 13 H 1.799643 1.800526 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 16 0 0.001515 0.002331 -0.555234 2 6 0 0.381760 1.618827 0.289233 3 1 0 0.352499 1.472553 1.370492 4 1 0 1.370501 1.920063 -0.067635 5 1 0 -0.362114 2.340281 -0.059366 6 6 0 1.226070 -1.138704 0.284071 7 1 0 0.755870 -2.126315 0.297640 8 1 0 2.121871 -1.156864 -0.339063 9 1 0 1.420801 -0.771264 1.293234 10 6 0 -1.608466 -0.486751 0.282021 11 1 0 -2.166362 -1.071542 -0.450796 12 1 0 -1.383795 -1.049444 1.189867 13 1 0 -2.129690 0.445002 0.517433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7079252 5.6365090 3.5689243 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 182.8895075813 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= 4.53D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.000685 0.000838 0.029950 Ang= 3.43 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.678217314 A.U. after 12 cycles NFock= 12 Conv=0.57D-09 -V/T= 2.0052 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 16 0.000053245 0.000842484 -0.018196325 2 6 0.004923416 0.006740636 0.009047803 3 1 -0.001141173 -0.001477324 0.000973049 4 1 -0.000333712 0.000572734 -0.002611810 5 1 0.001136186 0.000562344 -0.001722909 6 6 -0.009959829 0.003834043 0.007681916 7 1 0.000943959 -0.002456266 0.000023083 8 1 -0.000402619 -0.000765263 -0.001877753 9 1 0.001031089 0.000535193 0.000921969 10 6 0.003012287 -0.011771075 0.005799584 11 1 0.000531596 0.000586683 -0.002186823 12 1 -0.000857047 0.000444372 0.001110760 13 1 0.001062602 0.002351439 0.001037456 ------------------------------------------------------------------- Cartesian Forces: Max 0.018196325 RMS 0.004756940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010767278 RMS 0.002799272 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.59D-03 DEPred=-4.41D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 4.0363D+00 1.0297D+00 Trust test= 1.27D+00 RLast= 3.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00635 0.00637 0.03661 0.06931 Eigenvalues --- 0.07663 0.07695 0.07934 0.08067 0.08087 Eigenvalues --- 0.09326 0.13073 0.13331 0.14907 0.15990 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16164 Eigenvalues --- 0.16408 0.22023 0.27758 0.27788 0.37015 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37301 0.41236 RFO step: Lambda=-3.90096071D-03 EMin= 5.77603357D-03 Quartic linear search produced a step of 0.35091. Iteration 1 RMS(Cart)= 0.05208321 RMS(Int)= 0.00222602 Iteration 2 RMS(Cart)= 0.00287412 RMS(Int)= 0.00082642 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00082641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52056 -0.00955 -0.02494 -0.06588 -0.09083 3.42973 R2 3.53835 -0.01050 -0.02433 -0.07060 -0.09494 3.44341 R3 3.55160 -0.01077 -0.02488 -0.07448 -0.09936 3.45224 R4 2.06264 -0.00122 0.00631 0.00273 0.00904 2.07168 R5 2.06638 -0.00151 0.00063 -0.00043 0.00020 2.06658 R6 2.06609 -0.00162 0.00080 -0.00061 0.00019 2.06628 R7 2.06720 -0.00205 -0.00231 -0.00326 -0.00557 2.06163 R8 2.06239 -0.00093 0.00519 0.00338 0.00856 2.07095 R9 2.06261 -0.00114 0.00525 0.00236 0.00761 2.07022 R10 2.06166 -0.00102 0.00583 0.00356 0.00939 2.07105 R11 2.06256 -0.00126 0.00341 0.00154 0.00495 2.06751 R12 2.06599 -0.00192 -0.00174 -0.00255 -0.00429 2.06171 A1 1.76409 0.00156 -0.02137 0.05977 0.03597 1.80006 A2 1.77084 0.00036 -0.02099 0.05069 0.02705 1.79789 A3 1.77416 0.00092 -0.01951 0.05475 0.03267 1.80683 A4 1.90422 0.00179 0.00965 0.01127 0.02052 1.92474 A5 1.85007 0.00192 0.01424 0.02871 0.04217 1.89224 A6 1.86415 -0.00001 0.00424 0.01114 0.01485 1.87900 A7 1.96541 -0.00205 -0.01297 -0.02428 -0.03790 1.92751 A8 1.96713 -0.00163 -0.01122 -0.02309 -0.03446 1.93267 A9 1.90643 0.00032 -0.00041 0.00150 0.00011 1.90654 A10 1.84900 0.00229 0.01285 0.02243 0.03456 1.88356 A11 1.86608 0.00050 0.00783 0.02422 0.03150 1.89758 A12 1.90284 0.00078 0.00533 0.00277 0.00782 1.91066 A13 1.92290 -0.00073 -0.00496 -0.00955 -0.01557 1.90733 A14 1.94889 -0.00095 -0.00511 -0.01097 -0.01654 1.93235 A15 1.96824 -0.00155 -0.01266 -0.02405 -0.03683 1.93141 A16 1.85283 0.00172 0.01296 0.03804 0.05019 1.90302 A17 1.90537 0.00027 0.00337 -0.00237 0.00073 1.90610 A18 1.85724 0.00218 0.01558 0.01989 0.03452 1.89176 A19 1.96885 -0.00184 -0.01415 -0.02692 -0.04122 1.92763 A20 1.93656 -0.00143 -0.00971 -0.01645 -0.02773 1.90884 A21 1.93736 -0.00052 -0.00392 -0.00705 -0.01138 1.92598 D1 -0.90740 -0.00114 0.01404 -0.06726 -0.05393 -0.96133 D2 1.21327 -0.00149 0.01167 -0.07332 -0.06231 1.15096 D3 -3.03845 -0.00020 0.01955 -0.05259 -0.03320 -3.07165 D4 0.91574 0.00033 -0.02021 0.01874 -0.00117 0.91457 D5 3.03641 -0.00003 -0.02259 0.01268 -0.00955 3.02686 D6 -1.21531 0.00126 -0.01470 0.03340 0.01956 -1.19575 D7 2.60853 0.00132 0.00146 0.09010 0.09185 2.70038 D8 -1.62388 0.00185 0.00533 0.10178 0.10803 -1.51585 D9 0.50886 0.00074 -0.00220 0.08891 0.08710 0.59596 D10 0.78805 0.00030 0.03688 0.00712 0.04321 0.83126 D11 2.83882 0.00082 0.04074 0.01880 0.05939 2.89821 D12 -1.31163 -0.00029 0.03321 0.00593 0.03847 -1.27316 D13 2.62530 0.00023 0.03656 0.01829 0.05500 2.68029 D14 -1.53086 -0.00081 0.02907 0.00719 0.03572 -1.49513 D15 0.56119 -0.00003 0.03467 0.00888 0.04262 0.60381 D16 -1.84273 0.00221 0.00071 0.10886 0.11060 -1.73213 D17 0.28430 0.00117 -0.00678 0.09776 0.09132 0.37563 D18 2.37635 0.00194 -0.00118 0.09945 0.09822 2.47457 Item Value Threshold Converged? Maximum Force 0.010767 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.150800 0.001800 NO RMS Displacement 0.052363 0.001200 NO Predicted change in Energy=-2.819165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.627720 -0.187796 1.757482 2 6 0 -0.167710 -1.623046 0.982017 3 1 0 -0.118012 -1.541032 -0.110067 4 1 0 0.345441 -2.527387 1.320805 5 1 0 -1.206816 -1.649917 1.321308 6 6 0 2.294333 -0.189749 1.020793 7 1 0 2.678110 0.830880 1.056019 8 1 0 2.942345 -0.840863 1.618394 9 1 0 2.236050 -0.546358 -0.013412 10 6 0 -0.196079 1.226921 0.946745 11 1 0 -0.165989 2.091558 1.619511 12 1 0 0.319237 1.454373 0.008810 13 1 0 -1.234798 0.955375 0.752778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814937 0.000000 3 H 2.423861 1.096286 0.000000 4 H 2.396675 1.093588 1.798632 0.000000 5 H 2.386120 1.093427 1.801717 1.783103 0.000000 6 C 1.822173 2.849122 2.987343 3.058225 3.805318 7 H 2.394546 3.758446 3.847599 4.097489 4.617075 8 H 2.409010 3.269438 3.583796 3.110761 4.237731 9 H 2.418958 2.815705 2.557406 3.046147 3.853913 10 C 1.826845 2.850326 2.963867 3.811560 3.072146 11 H 2.417533 3.768910 4.023612 4.656763 3.894982 12 H 2.418623 3.264162 3.029484 4.192426 3.699744 13 H 2.405253 2.799907 2.867710 3.866451 2.666750 6 7 8 9 10 6 C 0.000000 7 H 1.090967 0.000000 8 H 1.095899 1.783482 0.000000 9 H 1.095512 1.798856 1.802325 0.000000 10 C 2.866110 2.903404 3.817924 3.159378 0.000000 11 H 3.408227 3.161603 4.273270 3.923625 1.095955 12 H 2.761930 2.655122 3.839214 2.770847 1.094078 13 H 3.719934 3.926615 4.628637 3.858631 1.091008 11 12 13 11 H 0.000000 12 H 1.798835 0.000000 13 H 1.784514 1.793742 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 16 0 0.002541 0.000405 -0.515942 2 6 0 0.034037 1.641056 0.259473 3 1 0 0.005629 1.545937 1.351255 4 1 0 0.946727 2.154600 -0.055494 5 1 0 -0.835245 2.196210 -0.103482 6 6 0 1.414721 -0.851174 0.259220 7 1 0 1.222449 -1.924334 0.219623 8 1 0 2.320397 -0.624376 -0.314635 9 1 0 1.519779 -0.514321 1.296351 10 6 0 -1.450777 -0.791983 0.256942 11 1 0 -1.849832 -1.550439 -0.426152 12 1 0 -1.149830 -1.250645 1.203550 13 1 0 -2.208620 -0.026518 0.430253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9347639 5.8675691 3.6429089 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 185.7738749683 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= 4.16D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994398 0.001468 0.002449 -0.105659 Ang= 12.13 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680380906 A.U. after 12 cycles NFock= 12 Conv=0.62D-09 -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 16 -0.000501536 0.000983423 0.008237628 2 6 -0.001504755 -0.003054518 -0.006441952 3 1 -0.000460905 -0.000325236 0.002770327 4 1 0.000386575 0.001981922 0.000740929 5 1 0.001369234 0.000556880 0.000362937 6 6 0.002770945 -0.002765612 -0.004182836 7 1 -0.000272610 0.000518325 0.000970070 8 1 -0.003658068 0.001054331 -0.000683409 9 1 0.000892662 0.001901275 0.001908417 10 6 0.001590085 0.004281138 -0.004768653 11 1 0.001927619 -0.004122978 -0.000399280 12 1 -0.002385357 -0.000282010 0.000613057 13 1 -0.000153889 -0.000726941 0.000872764 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237628 RMS 0.002612381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592192 RMS 0.001603410 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.16D-03 DEPred=-2.82D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0363D+00 1.0621D+00 Trust test= 7.67D-01 RLast= 3.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00635 0.00637 0.03652 0.07433 Eigenvalues --- 0.07509 0.07599 0.07672 0.07699 0.07721 Eigenvalues --- 0.11016 0.13720 0.13932 0.15310 0.15975 Eigenvalues --- 0.15996 0.16000 0.16000 0.16014 0.16185 Eigenvalues --- 0.16866 0.21083 0.27760 0.27820 0.37067 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37251 0.37288 0.41668 RFO step: Lambda=-1.58531406D-03 EMin= 5.00882645D-03 Quartic linear search produced a step of -0.11821. Iteration 1 RMS(Cart)= 0.07444732 RMS(Int)= 0.00360111 Iteration 2 RMS(Cart)= 0.00384757 RMS(Int)= 0.00010250 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00010230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42973 0.00185 0.01074 -0.01032 0.00041 3.43015 R2 3.44341 0.00056 0.01122 -0.01470 -0.00347 3.43994 R3 3.45224 0.00053 0.01175 -0.01482 -0.00307 3.44916 R4 2.07168 -0.00280 -0.00107 -0.00305 -0.00412 2.06756 R5 2.06658 -0.00123 -0.00002 -0.00162 -0.00164 2.06494 R6 2.06628 -0.00120 -0.00002 -0.00164 -0.00166 2.06462 R7 2.06163 0.00042 0.00066 0.00049 0.00114 2.06277 R8 2.07095 -0.00316 -0.00101 -0.00383 -0.00484 2.06611 R9 2.07022 -0.00247 -0.00090 -0.00260 -0.00350 2.06672 R10 2.07105 -0.00344 -0.00111 -0.00432 -0.00543 2.06563 R11 2.06751 -0.00171 -0.00058 -0.00167 -0.00226 2.06525 R12 2.06171 0.00017 0.00051 0.00022 0.00072 2.06243 A1 1.80006 0.00000 -0.00425 -0.01325 -0.01792 1.78215 A2 1.79789 -0.00057 -0.00320 -0.01833 -0.02186 1.77603 A3 1.80683 -0.00106 -0.00386 -0.01921 -0.02340 1.78344 A4 1.92474 0.00123 -0.00243 0.01281 0.01043 1.93517 A5 1.89224 -0.00266 -0.00499 -0.00478 -0.00971 1.88253 A6 1.87900 -0.00111 -0.00176 -0.00554 -0.00727 1.87173 A7 1.92751 0.00096 0.00448 -0.00290 0.00165 1.92916 A8 1.93267 0.00043 0.00407 -0.00369 0.00041 1.93308 A9 1.90654 0.00103 -0.00001 0.00399 0.00402 1.91056 A10 1.88356 -0.00109 -0.00409 0.00201 -0.00207 1.88149 A11 1.89758 -0.00344 -0.00372 -0.01429 -0.01797 1.87961 A12 1.91066 0.00230 -0.00092 0.01525 0.01436 1.92501 A13 1.90733 0.00131 0.00184 0.00016 0.00203 1.90936 A14 1.93235 -0.00008 0.00195 -0.00029 0.00167 1.93402 A15 1.93141 0.00088 0.00435 -0.00302 0.00140 1.93281 A16 1.90302 -0.00459 -0.00593 -0.01538 -0.02125 1.88177 A17 1.90610 0.00296 -0.00009 0.01686 0.01680 1.92290 A18 1.89176 -0.00124 -0.00408 0.00198 -0.00210 1.88966 A19 1.92763 0.00113 0.00487 -0.00288 0.00208 1.92971 A20 1.90884 0.00188 0.00328 -0.00120 0.00211 1.91095 A21 1.92598 -0.00024 0.00135 0.00052 0.00185 1.92782 D1 -0.96133 0.00064 0.00637 -0.00760 -0.00126 -0.96259 D2 1.15096 0.00089 0.00737 -0.00635 0.00094 1.15190 D3 -3.07165 0.00007 0.00392 -0.00723 -0.00338 -3.07502 D4 0.91457 -0.00067 0.00014 -0.03824 -0.03802 0.87655 D5 3.02686 -0.00042 0.00113 -0.03700 -0.03582 2.99104 D6 -1.19575 -0.00124 -0.00231 -0.03788 -0.04013 -1.23588 D7 2.70038 0.00077 -0.01086 0.10404 0.09325 2.79363 D8 -1.51585 -0.00018 -0.01277 0.09748 0.08479 -1.43106 D9 0.59596 0.00017 -0.01030 0.09426 0.08400 0.67996 D10 0.83126 0.00171 -0.00511 0.13417 0.12901 0.96027 D11 2.89821 0.00077 -0.00702 0.12762 0.12055 3.01876 D12 -1.27316 0.00112 -0.00455 0.12440 0.11976 -1.15340 D13 2.68029 0.00061 -0.00650 0.13719 0.13061 2.81090 D14 -1.49513 0.00099 -0.00422 0.13454 0.13018 -1.36496 D15 0.60381 0.00169 -0.00504 0.14627 0.14116 0.74497 D16 -1.73213 0.00010 -0.01307 0.11093 0.09798 -1.63416 D17 0.37563 0.00047 -0.01080 0.10829 0.09755 0.47317 D18 2.47457 0.00117 -0.01161 0.12002 0.10853 2.58310 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.211236 0.001800 NO RMS Displacement 0.074395 0.001200 NO Predicted change in Energy=-9.391239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.617895 -0.183321 1.782671 2 6 0 -0.154769 -1.615923 0.979283 3 1 0 -0.108009 -1.524315 -0.109976 4 1 0 0.374436 -2.512335 1.311584 5 1 0 -1.191928 -1.658016 1.320151 6 6 0 2.278375 -0.176741 1.036759 7 1 0 2.699128 0.821921 1.167800 8 1 0 2.889588 -0.902457 1.580029 9 1 0 2.218867 -0.437225 -0.023758 10 6 0 -0.195218 1.207549 0.924910 11 1 0 -0.069407 2.100765 1.542299 12 1 0 0.252652 1.356049 -0.060866 13 1 0 -1.257777 0.977009 0.830299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.815156 0.000000 3 H 2.430497 1.094105 0.000000 4 H 2.388620 1.092720 1.797156 0.000000 5 H 2.379939 1.092548 1.799450 1.784217 0.000000 6 C 1.820336 2.827497 2.970822 3.025808 3.783846 7 H 2.391675 3.758104 3.875249 4.067202 4.616667 8 H 2.391403 3.184029 3.496915 2.998293 4.158988 9 H 2.427090 2.833650 2.569738 3.080771 3.863929 10 C 1.825219 2.824285 2.922615 3.783062 3.059593 11 H 2.397334 3.760059 3.984057 4.640143 3.929102 12 H 2.429339 3.174983 2.903272 4.106440 3.616436 13 H 2.402399 2.821722 2.909073 3.882174 2.680979 6 7 8 9 10 6 C 0.000000 7 H 1.091572 0.000000 8 H 1.093338 1.783168 0.000000 9 H 1.093659 1.798863 1.799567 0.000000 10 C 2.836799 2.930007 3.794382 3.071329 0.000000 11 H 3.309786 3.072536 4.216209 3.759007 1.093084 12 H 2.767268 2.789293 3.840158 2.661430 1.092884 13 H 3.725336 3.974299 4.614664 3.849224 1.091390 11 12 13 11 H 0.000000 12 H 1.796792 0.000000 13 H 1.783815 1.794225 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 16 0 0.003626 0.001522 -0.533517 2 6 0 -0.224572 1.612921 0.270292 3 1 0 -0.258511 1.504498 1.358483 4 1 0 0.608281 2.255706 -0.025038 5 1 0 -1.160127 2.033099 -0.106335 6 6 0 1.515551 -0.615691 0.270692 7 1 0 1.547668 -1.698296 0.134808 8 1 0 2.370896 -0.160589 -0.235920 9 1 0 1.512450 -0.357388 1.333405 10 6 0 -1.295004 -1.000649 0.266880 11 1 0 -1.479088 -1.874593 -0.363333 12 1 0 -0.972448 -1.308064 1.264802 13 1 0 -2.202987 -0.398207 0.328224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9473165 5.9002473 3.7059904 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 186.2485480741 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= 4.03D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996755 -0.000288 0.003897 -0.080400 Ang= -9.23 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681574324 A.U. after 11 cycles NFock= 11 Conv=0.47D-09 -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 16 -0.000812029 0.001285942 -0.001048319 2 6 -0.001622662 -0.004070030 -0.002195627 3 1 0.000225894 0.000669336 0.001679660 4 1 -0.000307041 0.000720611 0.000408986 5 1 0.000685552 -0.000341399 0.000160592 6 6 0.003582367 -0.001396966 -0.000534486 7 1 -0.000114110 0.000015556 0.000780055 8 1 -0.000998816 0.000629657 -0.000498054 9 1 -0.000407340 0.001054108 0.001237930 10 6 0.000118818 0.004183389 -0.001207388 11 1 0.000589870 -0.001312168 -0.000511125 12 1 -0.000959055 -0.001083518 0.000510273 13 1 0.000018551 -0.000354519 0.001217505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183389 RMS 0.001410170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795452 RMS 0.000911341 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 Update second derivatives using D2CorX and points 12 13 DE= -1.19D-03 DEPred=-9.39D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 4.0363D+00 1.2025D+00 Trust test= 1.27D+00 RLast= 4.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00637 0.00647 0.05024 0.07405 Eigenvalues --- 0.07451 0.07563 0.07747 0.07782 0.07837 Eigenvalues --- 0.09997 0.13327 0.13511 0.15926 0.15985 Eigenvalues --- 0.15998 0.15999 0.16000 0.16085 0.16383 Eigenvalues --- 0.17999 0.22432 0.27712 0.27792 0.37072 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37240 0.37327 0.40332 RFO step: Lambda=-1.26660277D-03 EMin= 2.31240364D-03 Quartic linear search produced a step of 0.66237. Iteration 1 RMS(Cart)= 0.11334240 RMS(Int)= 0.01037589 Iteration 2 RMS(Cart)= 0.01159628 RMS(Int)= 0.00015389 Iteration 3 RMS(Cart)= 0.00011855 RMS(Int)= 0.00011847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43015 0.00280 0.00027 0.01538 0.01566 3.44580 R2 3.43994 0.00148 -0.00230 0.00849 0.00619 3.44612 R3 3.44916 0.00119 -0.00204 0.00800 0.00596 3.45512 R4 2.06756 -0.00161 -0.00273 -0.00394 -0.00667 2.06089 R5 2.06494 -0.00062 -0.00109 -0.00190 -0.00299 2.06196 R6 2.06462 -0.00059 -0.00110 -0.00182 -0.00293 2.06169 R7 2.06277 0.00006 0.00076 -0.00033 0.00043 2.06320 R8 2.06611 -0.00122 -0.00321 -0.00266 -0.00586 2.06025 R9 2.06672 -0.00143 -0.00232 -0.00345 -0.00577 2.06095 R10 2.06563 -0.00129 -0.00359 -0.00280 -0.00640 2.05923 R11 2.06525 -0.00100 -0.00150 -0.00254 -0.00404 2.06121 R12 2.06243 -0.00005 0.00048 -0.00059 -0.00011 2.06232 A1 1.78215 0.00075 -0.01187 0.01582 0.00358 1.78573 A2 1.77603 0.00100 -0.01448 0.02123 0.00643 1.78245 A3 1.78344 0.00045 -0.01550 0.01563 -0.00020 1.78324 A4 1.93517 -0.00109 0.00691 -0.00438 0.00254 1.93771 A5 1.88253 -0.00056 -0.00643 -0.00564 -0.01210 1.87042 A6 1.87173 0.00038 -0.00482 -0.00120 -0.00606 1.86567 A7 1.92916 0.00084 0.00109 0.00632 0.00743 1.93659 A8 1.93308 0.00052 0.00027 0.00554 0.00582 1.93890 A9 1.91056 -0.00014 0.00266 -0.00116 0.00140 1.91196 A10 1.88149 -0.00065 -0.00137 -0.00722 -0.00867 1.87283 A11 1.87961 -0.00031 -0.01190 -0.00415 -0.01610 1.86352 A12 1.92501 -0.00034 0.00951 -0.00059 0.00894 1.93396 A13 1.90936 0.00022 0.00134 0.00152 0.00269 1.91205 A14 1.93402 0.00041 0.00111 0.00240 0.00349 1.93751 A15 1.93281 0.00062 0.00093 0.00748 0.00847 1.94128 A16 1.88177 -0.00071 -0.01408 -0.00547 -0.01962 1.86215 A17 1.92290 0.00000 0.01113 0.00034 0.01151 1.93441 A18 1.88966 -0.00126 -0.00139 -0.01068 -0.01219 1.87747 A19 1.92971 0.00075 0.00138 0.00897 0.01044 1.94016 A20 1.91095 0.00058 0.00140 0.00240 0.00352 1.91447 A21 1.92782 0.00056 0.00122 0.00382 0.00503 1.93286 D1 -0.96259 -0.00047 -0.00084 -0.01956 -0.02045 -0.98305 D2 1.15190 -0.00045 0.00062 -0.01805 -0.01754 1.13436 D3 -3.07502 -0.00071 -0.00224 -0.02298 -0.02523 -3.10025 D4 0.87655 0.00049 -0.02518 0.00728 -0.01784 0.85871 D5 2.99104 0.00051 -0.02373 0.00879 -0.01493 2.97611 D6 -1.23588 0.00025 -0.02658 0.00385 -0.02262 -1.25850 D7 2.79363 0.00125 0.06177 0.09308 0.15484 2.94847 D8 -1.43106 0.00100 0.05616 0.08882 0.14515 -1.28591 D9 0.67996 0.00136 0.05564 0.09501 0.15068 0.83064 D10 0.96027 -0.00015 0.08545 0.06174 0.14706 1.10733 D11 3.01876 -0.00039 0.07985 0.05748 0.13737 -3.12706 D12 -1.15340 -0.00003 0.07933 0.06367 0.14290 -1.01050 D13 2.81090 -0.00007 0.08651 0.11619 0.20278 3.01368 D14 -1.36496 0.00041 0.08622 0.12395 0.21005 -1.15491 D15 0.74497 0.00031 0.09350 0.12216 0.21546 0.96043 D16 -1.63416 0.00113 0.06490 0.14321 0.20834 -1.42581 D17 0.47317 0.00160 0.06461 0.15096 0.21561 0.68878 D18 2.58310 0.00151 0.07189 0.14917 0.22102 2.80412 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.321504 0.001800 NO RMS Displacement 0.117916 0.001200 NO Predicted change in Energy=-1.082192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.599763 -0.178109 1.773468 2 6 0 -0.145857 -1.633021 0.965868 3 1 0 -0.098040 -1.545052 -0.120100 4 1 0 0.403998 -2.510026 1.310985 5 1 0 -1.179550 -1.691593 1.309860 6 6 0 2.279231 -0.157074 1.063189 7 1 0 2.736131 0.795703 1.337933 8 1 0 2.829057 -0.973851 1.531357 9 1 0 2.243119 -0.275393 -0.020378 10 6 0 -0.208343 1.205910 0.893467 11 1 0 0.086656 2.119482 1.409034 12 1 0 0.094904 1.229432 -0.154014 13 1 0 -1.287235 1.066550 0.980516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823441 0.000000 3 H 2.437429 1.090574 0.000000 4 H 2.385383 1.091140 1.797560 0.000000 5 H 2.381496 1.091000 1.798868 1.782543 0.000000 6 C 1.823609 2.840589 2.996343 3.018987 3.791934 7 H 2.387901 3.787214 3.954430 4.045667 4.638964 8 H 2.379405 3.099096 3.409028 2.879115 4.078375 9 H 2.434741 2.919425 2.665146 3.185668 3.935711 10 C 1.828373 2.840541 2.933816 3.789125 3.084178 11 H 2.382229 3.785727 3.975068 4.641407 4.017139 12 H 2.439517 3.083138 2.781391 4.028065 3.507071 13 H 2.395561 2.930979 3.073436 3.970060 2.779823 6 7 8 9 10 6 C 0.000000 7 H 1.091800 0.000000 8 H 1.090235 1.782518 0.000000 9 H 1.090606 1.798699 1.799736 0.000000 10 C 2.841577 3.005952 3.792632 3.006499 0.000000 11 H 3.179576 2.962628 4.135750 3.525475 1.089700 12 H 2.859243 3.064329 3.894936 2.626249 1.090747 13 H 3.771442 4.048282 4.627150 3.907173 1.091333 11 12 13 11 H 0.000000 12 H 1.798715 0.000000 13 H 1.783219 1.795550 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 16 0 0.002380 0.001681 -0.530206 2 6 0 -0.425744 1.582659 0.271138 3 1 0 -0.465292 1.473545 1.355519 4 1 0 0.335308 2.308094 -0.020632 5 1 0 -1.393831 1.888614 -0.128212 6 6 0 1.583675 -0.425120 0.271602 7 1 0 1.818354 -1.455895 -0.001265 8 1 0 2.337861 0.243211 -0.144510 9 1 0 1.511572 -0.313914 1.354125 10 6 0 -1.160937 -1.161090 0.268295 11 1 0 -1.059578 -2.112650 -0.252958 12 1 0 -0.935226 -1.267742 1.330091 13 1 0 -2.169206 -0.768852 0.124934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9026487 5.8979098 3.6835733 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 185.9339609496 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= 4.21D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997862 0.000280 0.005193 -0.065143 Ang= 7.49 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682779142 A.U. after 11 cycles NFock= 11 Conv=0.53D-09 -V/T= 2.0049 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 16 -0.001191233 0.000806708 -0.005016756 2 6 0.000066174 -0.000665424 0.001516037 3 1 0.000462615 0.000756747 -0.000380755 4 1 -0.000189220 -0.000516110 0.000136213 5 1 -0.000378763 -0.000489674 -0.000054184 6 6 0.000343495 0.000519873 0.002064712 7 1 0.000166143 -0.000240388 0.000191335 8 1 0.001171579 -0.000476253 -0.000131457 9 1 -0.000656500 0.000001570 -0.000378258 10 6 -0.000032451 -0.000381926 0.001666011 11 1 0.000015269 0.001442258 -0.000253289 12 1 0.000306701 -0.000966172 -0.000242701 13 1 -0.000083809 0.000208791 0.000883092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016756 RMS 0.001080951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716531 RMS 0.000706332 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 13 14 DE= -1.20D-03 DEPred=-1.08D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 4.0363D+00 1.9060D+00 Trust test= 1.11D+00 RLast= 6.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00180 0.00638 0.00653 0.04707 0.07419 Eigenvalues --- 0.07429 0.07602 0.07853 0.07914 0.07994 Eigenvalues --- 0.10390 0.13427 0.13579 0.15929 0.15983 Eigenvalues --- 0.15996 0.16000 0.16010 0.16090 0.16297 Eigenvalues --- 0.18684 0.22198 0.27636 0.27819 0.37073 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37243 0.37298 0.42087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-8.65960995D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62999 -0.62999 Iteration 1 RMS(Cart)= 0.10629115 RMS(Int)= 0.01393676 Iteration 2 RMS(Cart)= 0.01738021 RMS(Int)= 0.00026494 Iteration 3 RMS(Cart)= 0.00028993 RMS(Int)= 0.00003788 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44580 0.00021 0.00986 -0.01348 -0.00362 3.44218 R2 3.44612 0.00026 0.00390 -0.01260 -0.00870 3.43742 R3 3.45512 -0.00085 0.00376 -0.01907 -0.01532 3.43981 R4 2.06089 0.00046 -0.00420 0.00316 -0.00105 2.05984 R5 2.06196 0.00036 -0.00188 0.00120 -0.00068 2.06127 R6 2.06169 0.00037 -0.00184 0.00127 -0.00057 2.06112 R7 2.06320 -0.00009 0.00027 -0.00085 -0.00058 2.06262 R8 2.06025 0.00089 -0.00369 0.00367 -0.00002 2.06022 R9 2.06095 0.00040 -0.00363 0.00267 -0.00097 2.05998 R10 2.05923 0.00109 -0.00403 0.00454 0.00051 2.05974 R11 2.06121 0.00030 -0.00254 0.00190 -0.00064 2.06057 R12 2.06232 0.00013 -0.00007 0.00019 0.00012 2.06244 A1 1.78573 0.00031 0.00226 0.00253 0.00473 1.79047 A2 1.78245 0.00070 0.00405 0.00390 0.00791 1.79037 A3 1.78324 0.00077 -0.00012 0.00604 0.00586 1.78910 A4 1.93771 -0.00151 0.00160 -0.00489 -0.00328 1.93443 A5 1.87042 0.00063 -0.00763 0.00635 -0.00130 1.86913 A6 1.86567 0.00089 -0.00382 0.00698 0.00315 1.86882 A7 1.93659 0.00028 0.00468 -0.00320 0.00148 1.93807 A8 1.93890 0.00021 0.00366 -0.00295 0.00071 1.93961 A9 1.91196 -0.00048 0.00088 -0.00162 -0.00078 1.91118 A10 1.87283 0.00014 -0.00546 0.00509 -0.00040 1.87243 A11 1.86352 0.00155 -0.01014 0.01161 0.00145 1.86496 A12 1.93396 -0.00125 0.00564 -0.00367 0.00198 1.93594 A13 1.91205 -0.00053 0.00170 -0.00438 -0.00276 1.90929 A14 1.93751 0.00029 0.00220 -0.00179 0.00042 1.93793 A15 1.94128 -0.00016 0.00534 -0.00604 -0.00068 1.94060 A16 1.86215 0.00172 -0.01236 0.01367 0.00126 1.86341 A17 1.93441 -0.00154 0.00725 -0.00646 0.00081 1.93522 A18 1.87747 -0.00041 -0.00768 0.00134 -0.00639 1.87108 A19 1.94016 0.00001 0.00658 -0.00405 0.00256 1.94271 A20 1.91447 -0.00047 0.00222 -0.00582 -0.00375 1.91072 A21 1.93286 0.00071 0.00317 0.00180 0.00499 1.93785 D1 -0.98305 -0.00046 -0.01289 0.01261 -0.00029 -0.98334 D2 1.13436 -0.00060 -0.01105 0.00983 -0.00125 1.13311 D3 -3.10025 -0.00039 -0.01589 0.01467 -0.00121 -3.10147 D4 0.85871 0.00065 -0.01124 0.02086 0.00963 0.86834 D5 2.97611 0.00050 -0.00940 0.01808 0.00867 2.98478 D6 -1.25850 0.00072 -0.01425 0.02292 0.00870 -1.24979 D7 2.94847 0.00049 0.09755 0.03064 0.12815 3.07662 D8 -1.28591 0.00073 0.09144 0.03399 0.12547 -1.16044 D9 0.83064 0.00079 0.09493 0.03178 0.12671 0.95736 D10 1.10733 -0.00056 0.09264 0.02404 0.11665 1.22397 D11 -3.12706 -0.00032 0.08654 0.02739 0.11397 -3.01309 D12 -1.01050 -0.00027 0.09003 0.02519 0.11521 -0.89529 D13 3.01368 0.00011 0.12775 0.09383 0.22164 -3.04787 D14 -1.15491 0.00030 0.13233 0.09371 0.22602 -0.92889 D15 0.96043 -0.00002 0.13574 0.09290 0.22856 1.18899 D16 -1.42581 0.00086 0.13125 0.09933 0.23067 -1.19514 D17 0.68878 0.00105 0.13583 0.09921 0.23505 0.92383 D18 2.80412 0.00073 0.13924 0.09840 0.23758 3.04171 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.349703 0.001800 NO RMS Displacement 0.118237 0.001200 NO Predicted change in Energy=-4.404885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.581516 -0.175560 1.760548 2 6 0 -0.131976 -1.642735 0.950438 3 1 0 -0.059553 -1.560467 -0.134057 4 1 0 0.419489 -2.510313 1.315119 5 1 0 -1.172248 -1.711437 1.270964 6 6 0 2.273497 -0.138108 1.093780 7 1 0 2.755420 0.760747 1.482577 8 1 0 2.785330 -1.019515 1.480734 9 1 0 2.262363 -0.135779 0.003744 10 6 0 -0.221861 1.196605 0.874478 11 1 0 0.231519 2.116887 1.242662 12 1 0 -0.090151 1.093480 -0.203022 13 1 0 -1.279510 1.179154 1.143218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821525 0.000000 3 H 2.432790 1.090020 0.000000 4 H 2.382380 1.090779 1.797721 0.000000 5 H 2.382079 1.090698 1.798601 1.781510 0.000000 6 C 1.819005 2.840906 2.995631 3.018889 3.792085 7 H 2.383232 3.794331 3.990691 4.022990 4.645756 8 H 2.376415 3.029899 3.315651 2.801270 4.023081 9 H 2.431705 2.983287 2.727640 3.279375 3.985611 10 C 1.820266 2.841777 2.940226 3.787708 3.084986 11 H 2.376135 3.788440 3.937386 4.631583 4.077674 12 H 2.432531 2.969696 2.655019 3.943579 3.348302 13 H 2.383226 3.052385 3.259640 4.065503 2.895401 6 7 8 9 10 6 C 0.000000 7 H 1.091492 0.000000 8 H 1.090222 1.780514 0.000000 9 H 1.090095 1.798280 1.798884 0.000000 10 C 2.838373 3.069846 3.784432 2.950389 0.000000 11 H 3.045791 2.875196 4.051623 3.276241 1.089969 12 H 2.964007 3.324038 3.945653 2.662359 1.090408 13 H 3.789654 4.070735 4.633679 3.946177 1.091396 11 12 13 11 H 0.000000 12 H 1.800232 0.000000 13 H 1.781134 1.798409 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 16 0 0.000300 0.000235 -0.523013 2 6 0 -1.632376 -0.169193 0.266679 3 1 0 -1.535217 -0.218439 1.351243 4 1 0 -2.225484 0.695251 -0.034580 5 1 0 -2.086756 -1.078333 -0.129078 6 6 0 0.669693 1.495506 0.267466 7 1 0 1.686223 1.632225 -0.105801 8 1 0 0.048952 2.330327 -0.058630 9 1 0 0.661257 1.398817 1.353232 10 6 0 0.962525 -1.327721 0.266942 11 1 0 1.988003 -1.227037 -0.088431 12 1 0 0.910426 -1.251856 1.353459 13 1 0 0.548743 -2.276271 -0.079732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9300936 5.9183340 3.6847782 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 186.2202185681 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= 4.23D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.759155 -0.001531 0.004472 -0.650893 Ang= -81.22 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683193486 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0049 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 16 -0.000569810 -0.000333695 -0.001412061 2 6 -0.000057587 -0.000246640 0.001163777 3 1 0.000360431 0.000355461 -0.000825147 4 1 -0.000085970 -0.000709750 0.000191536 5 1 -0.000612622 -0.000286424 -0.000073350 6 6 0.000908394 0.000439063 0.001102395 7 1 0.000105245 0.000087134 -0.000031655 8 1 0.001084839 -0.000584588 0.000007950 9 1 -0.000370220 -0.000261401 -0.000815902 10 6 -0.001034765 0.000101331 0.001431753 11 1 -0.000019085 0.001427827 -0.000243814 12 1 0.000479715 -0.000283900 -0.000484624 13 1 -0.000188565 0.000295582 -0.000010858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431753 RMS 0.000647221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505202 RMS 0.000599343 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 14 15 DE= -4.14D-04 DEPred=-4.40D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 4.0363D+00 1.9122D+00 Trust test= 9.41D-01 RLast= 6.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00217 0.00642 0.00646 0.04528 0.07417 Eigenvalues --- 0.07437 0.07592 0.07846 0.07926 0.07977 Eigenvalues --- 0.10410 0.13518 0.13700 0.15921 0.15977 Eigenvalues --- 0.15996 0.16004 0.16009 0.16081 0.16223 Eigenvalues --- 0.17889 0.22201 0.27701 0.27785 0.37081 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37243 0.37289 0.41458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.89689841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00044 -0.11786 0.11742 Iteration 1 RMS(Cart)= 0.01894065 RMS(Int)= 0.00017916 Iteration 2 RMS(Cart)= 0.00019392 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44218 0.00066 -0.00184 0.00635 0.00451 3.44670 R2 3.43742 0.00151 -0.00073 0.00897 0.00824 3.44566 R3 3.43981 0.00116 -0.00071 0.00791 0.00721 3.44701 R4 2.05984 0.00087 0.00078 0.00078 0.00156 2.06140 R5 2.06127 0.00059 0.00035 0.00075 0.00110 2.06238 R6 2.06112 0.00058 0.00034 0.00076 0.00110 2.06222 R7 2.06262 0.00011 -0.00005 0.00019 0.00014 2.06276 R8 2.06022 0.00098 0.00069 0.00092 0.00161 2.06183 R9 2.05998 0.00082 0.00068 0.00081 0.00148 2.06147 R10 2.05974 0.00112 0.00075 0.00115 0.00190 2.06164 R11 2.06057 0.00056 0.00047 0.00043 0.00091 2.06148 R12 2.06244 0.00017 0.00001 0.00026 0.00027 2.06271 A1 1.79047 0.00004 -0.00042 0.00370 0.00326 1.79372 A2 1.79037 0.00040 -0.00075 0.00615 0.00538 1.79575 A3 1.78910 0.00047 0.00003 0.00596 0.00598 1.79508 A4 1.93443 -0.00079 -0.00030 -0.00410 -0.00440 1.93003 A5 1.86913 0.00060 0.00142 -0.00071 0.00071 1.86984 A6 1.86882 0.00056 0.00071 0.00149 0.00221 1.87103 A7 1.93807 0.00003 -0.00087 0.00244 0.00157 1.93965 A8 1.93961 0.00002 -0.00068 0.00187 0.00119 1.94080 A9 1.91118 -0.00038 -0.00016 -0.00113 -0.00129 1.90989 A10 1.87243 0.00011 0.00102 -0.00163 -0.00061 1.87182 A11 1.86496 0.00122 0.00189 0.00314 0.00503 1.87000 A12 1.93594 -0.00081 -0.00105 -0.00340 -0.00446 1.93148 A13 1.90929 -0.00035 -0.00032 0.00048 0.00017 1.90946 A14 1.93793 0.00017 -0.00041 0.00089 0.00048 1.93840 A15 1.94060 -0.00029 -0.00100 0.00055 -0.00044 1.94016 A16 1.86341 0.00146 0.00230 0.00271 0.00503 1.86844 A17 1.93522 -0.00099 -0.00135 -0.00393 -0.00529 1.92994 A18 1.87108 0.00040 0.00143 0.00048 0.00191 1.87299 A19 1.94271 -0.00040 -0.00123 -0.00012 -0.00135 1.94137 A20 1.91072 -0.00054 -0.00042 0.00040 0.00002 1.91074 A21 1.93785 0.00014 -0.00059 0.00058 -0.00002 1.93783 D1 -0.98334 -0.00017 0.00240 0.01927 0.02167 -0.96167 D2 1.13311 -0.00022 0.00206 0.01938 0.02144 1.15455 D3 -3.10147 -0.00008 0.00296 0.01846 0.02142 -3.08005 D4 0.86834 0.00045 0.00210 0.02855 0.03065 0.89899 D5 2.98478 0.00040 0.00176 0.02866 0.03042 3.01521 D6 -1.24979 0.00055 0.00266 0.02775 0.03041 -1.21939 D7 3.07662 0.00003 -0.01812 -0.00461 -0.02272 3.05390 D8 -1.16044 0.00029 -0.01699 -0.00329 -0.02028 -1.18072 D9 0.95736 0.00023 -0.01764 -0.00263 -0.02026 0.93709 D10 1.22397 -0.00055 -0.01722 -0.01403 -0.03125 1.19273 D11 -3.01309 -0.00028 -0.01608 -0.01271 -0.02880 -3.04189 D12 -0.89529 -0.00035 -0.01673 -0.01205 -0.02879 -0.92408 D13 -3.04787 0.00000 -0.02371 0.00470 -0.01903 -3.06690 D14 -0.92889 -0.00015 -0.02456 0.00396 -0.02062 -0.94951 D15 1.18899 -0.00030 -0.02520 0.00263 -0.02256 1.16642 D16 -1.19514 0.00030 -0.02436 0.01223 -0.01213 -1.20728 D17 0.92383 0.00015 -0.02521 0.01149 -0.01372 0.91011 D18 3.04171 -0.00001 -0.02585 0.01016 -0.01567 3.02604 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.047451 0.001800 NO RMS Displacement 0.018945 0.001200 NO Predicted change in Energy=-5.713527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.584416 -0.178139 1.756149 2 6 0 -0.134578 -1.647361 0.949246 3 1 0 -0.041631 -1.573387 -0.135113 4 1 0 0.400539 -2.518324 1.331534 5 1 0 -1.181357 -1.702432 1.252750 6 6 0 2.280733 -0.141136 1.088464 7 1 0 2.754116 0.770455 1.457828 8 1 0 2.803818 -1.009922 1.491002 9 1 0 2.265717 -0.160890 -0.002134 10 6 0 -0.225637 1.203150 0.882579 11 1 0 0.216130 2.125304 1.262968 12 1 0 -0.082677 1.111795 -0.195036 13 1 0 -1.285755 1.173846 1.140947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823913 0.000000 3 H 2.432185 1.090847 0.000000 4 H 2.385492 1.091362 1.799854 0.000000 5 H 2.386385 1.091280 1.800497 1.781651 0.000000 6 C 1.823366 2.849882 2.990294 3.040598 3.801408 7 H 2.386719 3.801190 3.980862 4.046152 4.652438 8 H 2.384934 3.055160 3.325406 2.841911 4.051907 9 H 2.432823 2.979285 2.708632 3.288626 3.979121 10 C 1.824080 2.852744 2.962889 3.800397 3.081044 11 H 2.384264 3.801897 3.962498 4.647794 4.074879 12 H 2.432296 2.987477 2.686164 3.967578 3.350083 13 H 2.388279 3.053059 3.274670 4.063500 2.880343 6 7 8 9 10 6 C 0.000000 7 H 1.091568 0.000000 8 H 1.091074 1.781379 0.000000 9 H 1.090881 1.799285 1.799963 0.000000 10 C 2.851558 3.065463 3.800718 2.974923 0.000000 11 H 3.070796 2.883567 4.071581 3.320839 1.090973 12 H 2.966971 3.300889 3.959325 2.678038 1.090889 13 H 3.801548 4.072309 4.649300 3.962462 1.091542 11 12 13 11 H 0.000000 12 H 1.800628 0.000000 13 H 1.782083 1.798916 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 16 0 0.000466 -0.000195 -0.519806 2 6 0 -1.033030 -1.281776 0.265113 3 1 0 -0.950239 -1.228931 1.351529 4 1 0 -2.060552 -1.109875 -0.060032 5 1 0 -0.690246 -2.247423 -0.110274 6 6 0 -0.594810 1.534212 0.264990 7 1 0 0.041975 2.346984 -0.089166 8 1 0 -1.616595 1.697064 -0.081246 9 1 0 -0.555890 1.450841 1.351983 10 6 0 1.627568 -0.252521 0.265138 11 1 0 2.285866 0.535980 -0.102466 12 1 0 1.538488 -0.218132 1.351839 13 1 0 2.001371 -1.222884 -0.066720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9053524 5.8954545 3.6583457 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 185.8445011696 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= 4.34D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923103 0.001255 0.000832 -0.384550 Ang= 45.23 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683258289 A.U. after 11 cycles NFock= 11 Conv=0.49D-09 -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 16 -0.000217630 -0.000113872 -0.000275374 2 6 0.000298873 0.000543007 0.000437129 3 1 0.000053142 -0.000038760 -0.000312819 4 1 0.000013669 -0.000187900 0.000011220 5 1 -0.000203093 0.000039565 -0.000104185 6 6 -0.000362741 0.000400680 0.000293890 7 1 -0.000044160 0.000050872 0.000011105 8 1 0.000212162 -0.000273947 0.000044900 9 1 -0.000109977 -0.000120886 -0.000310383 10 6 0.000123953 -0.000708219 0.000409708 11 1 0.000075051 0.000452357 -0.000103536 12 1 0.000145525 0.000004700 -0.000293611 13 1 0.000015228 -0.000047597 0.000191956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708219 RMS 0.000257388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483877 RMS 0.000180225 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 14 15 16 DE= -6.48D-05 DEPred=-5.71D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0363D+00 3.0583D-01 Trust test= 1.13D+00 RLast= 1.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00217 0.00495 0.00643 0.04992 0.07444 Eigenvalues --- 0.07463 0.07597 0.07821 0.07889 0.07917 Eigenvalues --- 0.11081 0.13590 0.13829 0.15641 0.15940 Eigenvalues --- 0.15991 0.16001 0.16019 0.16117 0.16521 Eigenvalues --- 0.16935 0.24042 0.27678 0.27758 0.36984 Eigenvalues --- 0.37224 0.37230 0.37231 0.37231 0.37238 Eigenvalues --- 0.37244 0.37312 0.38265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.54204118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01579 0.12959 -0.28619 0.14081 Iteration 1 RMS(Cart)= 0.00890933 RMS(Int)= 0.00005630 Iteration 2 RMS(Cart)= 0.00005756 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44670 -0.00036 -0.00266 0.00088 -0.00178 3.44492 R2 3.44566 -0.00030 -0.00201 0.00100 -0.00100 3.44466 R3 3.44701 -0.00048 -0.00295 0.00096 -0.00199 3.44502 R4 2.06140 0.00031 0.00081 0.00020 0.00101 2.06241 R5 2.06238 0.00016 0.00034 0.00018 0.00052 2.06290 R6 2.06222 0.00016 0.00035 0.00019 0.00054 2.06276 R7 2.06276 0.00003 -0.00014 0.00017 0.00003 2.06279 R8 2.06183 0.00034 0.00085 0.00021 0.00106 2.06289 R9 2.06147 0.00031 0.00070 0.00030 0.00100 2.06246 R10 2.06164 0.00038 0.00100 0.00022 0.00122 2.06286 R11 2.06148 0.00031 0.00049 0.00041 0.00090 2.06238 R12 2.06271 0.00003 0.00004 0.00001 0.00005 2.06276 A1 1.79372 -0.00002 0.00023 -0.00073 -0.00050 1.79322 A2 1.79575 -0.00011 0.00033 -0.00143 -0.00111 1.79464 A3 1.79508 -0.00011 0.00097 -0.00212 -0.00115 1.79394 A4 1.93003 0.00000 -0.00090 0.00004 -0.00086 1.92917 A5 1.86984 0.00015 0.00153 0.00021 0.00174 1.87158 A6 1.87103 0.00005 0.00135 -0.00004 0.00131 1.87233 A7 1.93965 -0.00009 -0.00081 0.00009 -0.00071 1.93893 A8 1.94080 -0.00009 -0.00070 -0.00044 -0.00114 1.93966 A9 1.90989 -0.00002 -0.00033 0.00016 -0.00016 1.90973 A10 1.87182 -0.00005 0.00115 -0.00091 0.00025 1.87206 A11 1.87000 0.00015 0.00256 -0.00038 0.00219 1.87218 A12 1.93148 -0.00019 -0.00104 -0.00087 -0.00191 1.92957 A13 1.90946 0.00003 -0.00078 0.00102 0.00025 1.90971 A14 1.93840 0.00011 -0.00042 0.00095 0.00053 1.93893 A15 1.94016 -0.00004 -0.00130 0.00011 -0.00119 1.93897 A16 1.86844 0.00042 0.00303 0.00078 0.00382 1.87226 A17 1.92994 -0.00008 -0.00159 0.00063 -0.00096 1.92898 A18 1.87299 -0.00025 0.00082 -0.00162 -0.00079 1.87220 A19 1.94137 -0.00019 -0.00112 -0.00098 -0.00210 1.93927 A20 1.91074 -0.00005 -0.00104 0.00031 -0.00069 1.91005 A21 1.93783 0.00016 0.00002 0.00085 0.00086 1.93869 D1 -0.96167 0.00013 0.00318 0.01349 0.01667 -0.94500 D2 1.15455 0.00012 0.00263 0.01376 0.01639 1.17094 D3 -3.08005 0.00021 0.00371 0.01403 0.01775 -3.06230 D4 0.89899 -0.00003 0.00440 0.01056 0.01496 0.91394 D5 3.01521 -0.00004 0.00384 0.01083 0.01467 3.02988 D6 -1.21939 0.00004 0.00493 0.01111 0.01603 -1.20335 D7 3.05390 -0.00014 -0.00353 -0.00277 -0.00629 3.04760 D8 -1.18072 -0.00006 -0.00252 -0.00224 -0.00476 -1.18548 D9 0.93709 -0.00013 -0.00312 -0.00285 -0.00597 0.93113 D10 1.19273 0.00002 -0.00424 -0.00037 -0.00461 1.18812 D11 -3.04189 0.00010 -0.00323 0.00016 -0.00307 -3.04496 D12 -0.92408 0.00003 -0.00383 -0.00045 -0.00428 -0.92836 D13 -3.06690 0.00010 0.00337 0.00691 0.01026 -3.05664 D14 -0.94951 0.00008 0.00296 0.00657 0.00953 -0.93998 D15 1.16642 0.00008 0.00253 0.00697 0.00952 1.17594 D16 -1.20728 0.00001 0.00401 0.00504 0.00904 -1.19824 D17 0.91011 0.00000 0.00360 0.00471 0.00830 0.91842 D18 3.02604 -0.00001 0.00317 0.00510 0.00829 3.03434 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.029814 0.001800 NO RMS Displacement 0.008911 0.001200 NO Predicted change in Energy=-1.037397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.584945 -0.179755 1.757886 2 6 0 -0.133195 -1.646638 0.948099 3 1 0 -0.025854 -1.576592 -0.135729 4 1 0 0.390717 -2.520894 1.339080 5 1 0 -1.184700 -1.694324 1.237192 6 6 0 2.279878 -0.140165 1.088285 7 1 0 2.751350 0.773905 1.453989 8 1 0 2.807642 -1.006833 1.490803 9 1 0 2.261544 -0.163262 -0.002725 10 6 0 -0.225525 1.201117 0.886245 11 1 0 0.220549 2.125486 1.257989 12 1 0 -0.089680 1.105115 -0.192370 13 1 0 -1.283835 1.175798 1.152439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822971 0.000000 3 H 2.431050 1.091381 0.000000 4 H 2.386222 1.091637 1.800082 0.000000 5 H 2.386773 1.091564 1.800471 1.782004 0.000000 6 C 1.822836 2.848163 2.979586 3.049541 3.800116 7 H 2.386447 3.799415 3.970504 4.054811 4.650983 8 H 2.386582 3.058169 3.316464 2.856034 4.059034 9 H 2.431256 2.973087 2.692096 3.295279 3.969653 10 C 1.823027 2.849923 2.966474 3.799760 3.070302 11 H 2.386801 3.801327 3.963401 4.650202 4.070148 12 H 2.430948 2.979045 2.683064 3.965357 3.328599 13 H 2.386719 3.054811 3.289003 4.062571 2.873083 6 7 8 9 10 6 C 0.000000 7 H 1.091581 0.000000 8 H 1.091636 1.782008 0.000000 9 H 1.091408 1.800058 1.800128 0.000000 10 C 2.849017 3.060495 3.800083 2.972761 0.000000 11 H 3.066400 2.875785 4.069235 3.315634 1.091620 12 H 2.967423 3.300250 3.960791 2.678246 1.091366 13 H 3.799463 4.066346 4.649575 3.961969 1.091568 11 12 13 11 H 0.000000 12 H 1.800261 0.000000 13 H 1.782196 1.799864 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 16 0 0.000301 -0.000280 -0.520622 2 6 0 -1.134650 -1.190888 0.265229 3 1 0 -1.057984 -1.132542 1.352349 4 1 0 -2.143894 -0.946029 -0.071135 5 1 0 -0.862883 -2.184554 -0.095719 6 6 0 -0.464919 1.577413 0.264990 7 1 0 0.240424 2.333657 -0.084490 8 1 0 -1.468633 1.829005 -0.082760 9 1 0 -0.437075 1.486973 1.352287 10 6 0 1.599315 -0.386216 0.265276 11 1 0 2.322127 0.349573 -0.092203 12 1 0 1.509276 -0.352789 1.352407 13 1 0 1.895358 -1.380672 -0.073744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9082012 5.9017914 3.6634306 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 185.9056435105 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.000012 0.000458 0.041367 Ang= 4.74 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272240 A.U. after 10 cycles NFock= 10 Conv=0.51D-09 -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 16 0.000044296 -0.000050394 0.000183967 2 6 0.000078236 0.000142732 -0.000053835 3 1 -0.000017224 -0.000064076 -0.000009741 4 1 -0.000006788 0.000035211 0.000013809 5 1 -0.000010328 0.000073481 -0.000047018 6 6 -0.000059543 0.000044946 -0.000071338 7 1 -0.000035172 0.000023041 -0.000007524 8 1 -0.000064380 0.000013000 0.000010536 9 1 0.000011817 -0.000012530 0.000014414 10 6 0.000053132 -0.000153804 -0.000060115 11 1 0.000037888 -0.000061638 -0.000001810 12 1 -0.000029366 0.000029135 -0.000027483 13 1 -0.000002567 -0.000019103 0.000056137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183967 RMS 0.000059948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163675 RMS 0.000061350 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 14 15 16 17 DE= -1.40D-05 DEPred=-1.04D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 4.0363D+00 1.4283D-01 Trust test= 1.34D+00 RLast= 4.76D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00212 0.00338 0.00643 0.04853 0.07446 Eigenvalues --- 0.07461 0.07614 0.07830 0.07886 0.07967 Eigenvalues --- 0.11105 0.13575 0.13784 0.15920 0.15971 Eigenvalues --- 0.15998 0.16013 0.16057 0.16205 0.16411 Eigenvalues --- 0.18932 0.24137 0.27656 0.27757 0.37025 Eigenvalues --- 0.37227 0.37229 0.37231 0.37233 0.37242 Eigenvalues --- 0.37252 0.37296 0.40930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.30274597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66056 -0.69782 0.01147 0.07470 -0.04891 Iteration 1 RMS(Cart)= 0.00875387 RMS(Int)= 0.00005150 Iteration 2 RMS(Cart)= 0.00005331 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44492 -0.00013 -0.00048 -0.00017 -0.00066 3.44426 R2 3.44466 -0.00012 -0.00044 0.00007 -0.00037 3.44429 R3 3.44502 -0.00016 -0.00090 -0.00009 -0.00099 3.44403 R4 2.06241 0.00000 0.00031 -0.00006 0.00025 2.06266 R5 2.06290 -0.00003 0.00017 -0.00012 0.00005 2.06295 R6 2.06276 -0.00001 0.00019 -0.00003 0.00015 2.06291 R7 2.06279 0.00000 0.00005 -0.00002 0.00003 2.06282 R8 2.06289 -0.00004 0.00035 -0.00021 0.00014 2.06304 R9 2.06246 -0.00002 0.00035 -0.00019 0.00016 2.06262 R10 2.06286 -0.00004 0.00041 -0.00021 0.00020 2.06306 R11 2.06238 0.00002 0.00038 -0.00012 0.00026 2.06265 R12 2.06276 0.00002 0.00001 0.00011 0.00012 2.06288 A1 1.79322 0.00002 -0.00040 0.00031 -0.00009 1.79314 A2 1.79464 -0.00013 -0.00082 -0.00079 -0.00161 1.79303 A3 1.79394 -0.00003 -0.00114 0.00068 -0.00047 1.79347 A4 1.92917 0.00011 -0.00020 0.00051 0.00032 1.92948 A5 1.87158 -0.00004 0.00057 -0.00027 0.00029 1.87187 A6 1.87233 -0.00007 0.00040 -0.00050 -0.00010 1.87224 A7 1.93893 -0.00002 -0.00020 0.00015 -0.00005 1.93888 A8 1.93966 -0.00004 -0.00053 -0.00015 -0.00068 1.93898 A9 1.90973 0.00005 0.00003 0.00023 0.00025 1.90998 A10 1.87206 -0.00004 -0.00023 0.00003 -0.00020 1.87186 A11 1.87218 -0.00008 0.00043 -0.00022 0.00021 1.87239 A12 1.92957 0.00004 -0.00071 0.00040 -0.00031 1.92926 A13 1.90971 0.00005 0.00036 -0.00006 0.00030 1.91001 A14 1.93893 0.00001 0.00049 -0.00025 0.00024 1.93917 A15 1.93897 0.00002 -0.00034 0.00010 -0.00024 1.93874 A16 1.87226 -0.00009 0.00134 -0.00104 0.00029 1.87255 A17 1.92898 0.00010 0.00011 0.00023 0.00034 1.92932 A18 1.87220 -0.00007 -0.00103 0.00054 -0.00049 1.87171 A19 1.93927 0.00000 -0.00089 0.00038 -0.00051 1.93875 A20 1.91005 0.00004 -0.00019 0.00000 -0.00020 1.90984 A21 1.93869 0.00001 0.00069 -0.00014 0.00055 1.93925 D1 -0.94500 0.00006 0.00921 0.00410 0.01331 -0.93169 D2 1.17094 0.00008 0.00920 0.00442 0.01362 1.18455 D3 -3.06230 0.00008 0.00972 0.00429 0.01401 -3.04828 D4 0.91394 -0.00001 0.00762 0.00468 0.01230 0.92624 D5 3.02988 0.00001 0.00760 0.00500 0.01260 3.04248 D6 -1.20335 0.00001 0.00813 0.00487 0.01300 -1.19035 D7 3.04760 -0.00008 0.00096 -0.00324 -0.00228 3.04532 D8 -1.18548 -0.00008 0.00147 -0.00340 -0.00193 -1.18740 D9 0.93113 -0.00009 0.00092 -0.00318 -0.00227 0.92886 D10 1.18812 0.00006 0.00230 -0.00270 -0.00039 1.18773 D11 -3.04496 0.00006 0.00282 -0.00286 -0.00004 -3.04500 D12 -0.92836 0.00005 0.00226 -0.00264 -0.00038 -0.92873 D13 -3.05664 0.00003 0.01169 0.00234 0.01403 -3.04261 D14 -0.93998 0.00003 0.01150 0.00229 0.01379 -0.92619 D15 1.17594 0.00006 0.01177 0.00260 0.01437 1.19031 D16 -1.19824 0.00000 0.01066 0.00264 0.01331 -1.18493 D17 0.91842 0.00000 0.01048 0.00259 0.01307 0.93149 D18 3.03434 0.00003 0.01074 0.00290 0.01364 3.04798 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.025464 0.001800 NO RMS Displacement 0.008754 0.001200 NO Predicted change in Energy=-2.428381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.585384 -0.181047 1.758895 2 6 0 -0.131911 -1.646276 0.946150 3 1 0 -0.013224 -1.580265 -0.136880 4 1 0 0.383007 -2.522319 1.345076 5 1 0 -1.186800 -1.687164 1.224043 6 6 0 2.279789 -0.138807 1.088652 7 1 0 2.749872 0.775965 1.454438 8 1 0 2.809134 -1.004959 1.490410 9 1 0 2.260686 -0.161728 -0.002432 10 6 0 -0.226370 1.198977 0.888200 11 1 0 0.228253 2.123213 1.250095 12 1 0 -0.102061 1.096773 -0.191376 13 1 0 -1.281925 1.180595 1.165914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822624 0.000000 3 H 2.431071 1.091512 0.000000 4 H 2.386159 1.091665 1.800183 0.000000 5 H 2.386439 1.091644 1.800228 1.782253 0.000000 6 C 1.822640 2.847642 2.972817 3.056904 3.799076 7 H 2.386121 3.798721 3.964696 4.061119 4.649460 8 H 2.386625 3.058963 3.308286 2.865239 4.062493 9 H 2.430901 2.971231 2.683467 3.303611 3.964386 10 C 1.822504 2.847410 2.969918 3.798436 3.060233 11 H 2.386636 3.798834 3.962040 4.649078 4.064730 12 H 2.430836 2.969709 2.679066 3.961540 3.306112 13 H 2.385904 3.059743 3.305938 4.063947 2.869925 6 7 8 9 10 6 C 0.000000 7 H 1.091598 0.000000 8 H 1.091712 1.782273 0.000000 9 H 1.091492 1.800289 1.800114 0.000000 10 C 2.847926 3.059016 3.799247 2.971564 0.000000 11 H 3.058038 2.866250 4.062530 3.304627 1.091724 12 H 2.972935 3.308345 3.964939 2.683673 1.091506 13 H 3.799026 4.062309 4.649592 3.964461 1.091631 11 12 13 11 H 0.000000 12 H 1.800146 0.000000 13 H 1.782205 1.800372 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 16 0 -0.000001 0.000157 -0.521202 2 6 0 0.248086 -1.625193 0.265341 3 1 0 0.236441 -1.530463 1.352672 4 1 0 -0.555318 -2.278291 -0.080690 5 1 0 1.206905 -2.011882 -0.085123 6 6 0 -1.531704 0.597736 0.265439 7 1 0 -1.697313 1.618956 -0.082798 8 1 0 -2.345609 -0.041228 -0.082582 9 1 0 -1.442598 0.562817 1.352727 10 6 0 1.283650 1.027231 0.265489 11 1 0 1.136000 2.052226 -0.080122 12 1 0 1.210743 0.965160 1.352786 13 1 0 2.250563 0.661551 -0.085246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9082550 5.9064955 3.6666397 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 185.9417475506 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897678 -0.000358 0.000181 -0.440652 Ang= -52.29 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273380 A.U. after 9 cycles NFock= 9 Conv=0.60D-09 -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 16 0.000028409 -0.000044232 0.000093749 2 6 0.000014526 -0.000051858 -0.000059020 3 1 -0.000008337 -0.000017010 0.000074251 4 1 -0.000032437 0.000040701 -0.000013034 5 1 0.000043523 0.000023394 -0.000006997 6 6 0.000019568 -0.000038151 -0.000097796 7 1 -0.000001638 -0.000007939 -0.000017324 8 1 -0.000074811 0.000062451 0.000000893 9 1 0.000031704 0.000020664 0.000065627 10 6 0.000013234 0.000092012 -0.000078473 11 1 -0.000016227 -0.000100946 0.000004154 12 1 -0.000041048 0.000023824 0.000071806 13 1 0.000023534 -0.000002910 -0.000037836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100946 RMS 0.000048266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090392 RMS 0.000036361 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 15 16 17 18 DE= -1.14D-06 DEPred=-2.43D-06 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.68D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00202 0.00313 0.00646 0.04820 0.07439 Eigenvalues --- 0.07456 0.07630 0.07829 0.07897 0.07936 Eigenvalues --- 0.11220 0.13726 0.13758 0.15964 0.15989 Eigenvalues --- 0.16002 0.16012 0.16073 0.16222 0.16337 Eigenvalues --- 0.18743 0.23425 0.27673 0.27823 0.37098 Eigenvalues --- 0.37226 0.37229 0.37231 0.37241 0.37245 Eigenvalues --- 0.37260 0.37296 0.42035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.23790577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18157 -0.29552 0.11640 -0.01480 0.01235 Iteration 1 RMS(Cart)= 0.00117718 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44426 0.00000 0.00014 -0.00008 0.00006 3.44432 R2 3.44429 -0.00001 0.00017 -0.00011 0.00006 3.44435 R3 3.44403 0.00004 0.00025 -0.00001 0.00024 3.44427 R4 2.06266 -0.00008 -0.00005 -0.00012 -0.00018 2.06248 R5 2.06295 -0.00005 -0.00004 -0.00009 -0.00012 2.06282 R6 2.06291 -0.00004 -0.00002 -0.00007 -0.00010 2.06281 R7 2.06282 -0.00001 0.00001 -0.00003 -0.00002 2.06280 R8 2.06304 -0.00008 -0.00009 -0.00010 -0.00019 2.06284 R9 2.06262 -0.00007 -0.00007 -0.00008 -0.00015 2.06247 R10 2.06306 -0.00009 -0.00011 -0.00010 -0.00021 2.06285 R11 2.06265 -0.00008 -0.00004 -0.00014 -0.00019 2.06246 R12 2.06288 -0.00003 0.00002 -0.00009 -0.00008 2.06281 A1 1.79314 0.00000 -0.00001 0.00001 0.00001 1.79314 A2 1.79303 0.00002 -0.00025 0.00040 0.00015 1.79318 A3 1.79347 -0.00003 -0.00001 -0.00018 -0.00019 1.79328 A4 1.92948 0.00002 0.00019 -0.00008 0.00010 1.92958 A5 1.87187 0.00001 -0.00013 0.00028 0.00015 1.87202 A6 1.87224 -0.00004 -0.00020 -0.00012 -0.00032 1.87192 A7 1.93888 0.00000 0.00006 -0.00002 0.00004 1.93892 A8 1.93898 0.00000 0.00000 -0.00002 -0.00002 1.93896 A9 1.90998 0.00001 0.00007 -0.00003 0.00004 1.91002 A10 1.87186 0.00001 -0.00006 0.00010 0.00003 1.87190 A11 1.87239 -0.00008 -0.00022 -0.00026 -0.00048 1.87192 A12 1.92926 0.00006 0.00013 0.00019 0.00032 1.92958 A13 1.91001 0.00001 0.00006 -0.00002 0.00004 1.91005 A14 1.93917 -0.00003 -0.00002 -0.00010 -0.00012 1.93906 A15 1.93874 0.00002 0.00010 0.00008 0.00018 1.93892 A16 1.87255 -0.00008 -0.00038 0.00001 -0.00038 1.87217 A17 1.92932 0.00006 0.00015 0.00011 0.00026 1.92958 A18 1.87171 0.00002 0.00009 0.00000 0.00008 1.87179 A19 1.93875 0.00002 0.00011 0.00002 0.00013 1.93889 A20 1.90984 0.00002 0.00009 0.00002 0.00011 1.90995 A21 1.93925 -0.00004 -0.00006 -0.00015 -0.00021 1.93904 D1 -0.93169 0.00001 0.00057 0.00125 0.00182 -0.92987 D2 1.18455 0.00003 0.00067 0.00135 0.00202 1.18657 D3 -3.04828 0.00002 0.00059 0.00140 0.00198 -3.04630 D4 0.92624 -0.00001 0.00048 0.00118 0.00166 0.92790 D5 3.04248 0.00000 0.00058 0.00128 0.00186 3.04434 D6 -1.19035 0.00000 0.00050 0.00133 0.00183 -1.18853 D7 3.04532 0.00001 -0.00134 0.00041 -0.00093 3.04439 D8 -1.18740 -0.00001 -0.00141 0.00030 -0.00111 -1.18851 D9 0.92886 0.00000 -0.00135 0.00035 -0.00099 0.92787 D10 1.18773 0.00000 -0.00106 0.00003 -0.00103 1.18670 D11 -3.04500 -0.00002 -0.00113 -0.00008 -0.00122 -3.04621 D12 -0.92873 -0.00001 -0.00107 -0.00003 -0.00110 -0.92983 D13 -3.04261 -0.00001 -0.00141 -0.00008 -0.00149 -3.04410 D14 -0.92619 0.00000 -0.00142 0.00001 -0.00141 -0.92760 D15 1.19031 0.00000 -0.00135 -0.00011 -0.00146 1.18884 D16 -1.18493 -0.00001 -0.00149 0.00000 -0.00150 -1.18643 D17 0.93149 -0.00001 -0.00151 0.00009 -0.00142 0.93007 D18 3.04798 0.00000 -0.00144 -0.00003 -0.00147 3.04651 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003282 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.510195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.585596 -0.181254 1.758891 2 6 0 -0.131849 -1.646487 0.946219 3 1 0 -0.011975 -1.581316 -0.136638 4 1 0 0.381738 -2.522715 1.346273 5 1 0 -1.187027 -1.686073 1.223004 6 6 0 2.279792 -0.138757 1.088050 7 1 0 2.749614 0.776479 1.452978 8 1 0 2.809234 -1.004329 1.490650 9 1 0 2.260692 -0.162555 -0.002935 10 6 0 -0.226312 1.199070 0.888549 11 1 0 0.227595 2.122983 1.251832 12 1 0 -0.101189 1.098042 -0.190943 13 1 0 -1.282074 1.179872 1.165256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822656 0.000000 3 H 2.431111 1.091419 0.000000 4 H 2.386264 1.091600 1.800074 0.000000 5 H 2.386179 1.091594 1.800097 1.782186 0.000000 6 C 1.822673 2.847698 2.972042 3.058193 3.798846 7 H 2.386170 3.798736 3.963893 4.062377 4.649106 8 H 2.386205 3.059206 3.307597 2.866894 4.062821 9 H 2.431118 2.971061 2.682494 3.304722 3.963686 10 C 1.822631 2.847709 2.971110 3.798805 3.059229 11 H 2.386374 3.798882 3.963215 4.649214 4.063360 12 H 2.431075 2.970946 2.681393 3.963096 3.305993 13 H 2.386054 3.059297 3.306393 4.063273 2.868102 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091609 1.782204 0.000000 9 H 1.091412 1.800142 1.800077 0.000000 10 C 2.847830 3.058316 3.798951 2.972197 0.000000 11 H 3.058399 2.866027 4.062262 3.306298 1.091614 12 H 2.972300 3.306502 3.964629 2.683829 1.091406 13 H 3.798898 4.062021 4.649237 3.964590 1.091590 11 12 13 11 H 0.000000 12 H 1.800056 0.000000 13 H 1.782149 1.800128 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 16 0 0.000029 0.000042 -0.521210 2 6 0 -0.262716 -1.622992 0.265427 3 1 0 -0.246522 -1.529033 1.352673 4 1 0 -1.226792 -1.999033 -0.082051 5 1 0 0.532388 -2.284464 -0.083632 6 6 0 -1.274291 1.038980 0.265460 7 1 0 -1.117901 2.061884 -0.082062 8 1 0 -2.244675 0.681077 -0.083640 9 1 0 -1.201067 0.977881 1.352698 10 6 0 1.536953 0.583959 0.265485 11 1 0 1.711331 1.604107 -0.081663 12 1 0 1.448249 0.548856 1.352713 13 1 0 2.344855 -0.061634 -0.083900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073845 5.9068578 3.6664845 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 185.9398678362 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987865 0.000046 0.000082 0.155314 Ang= 17.87 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273355 A.U. after 8 cycles NFock= 8 Conv=0.53D-09 -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 16 0.000027595 0.000002940 0.000008226 2 6 -0.000010183 0.000000724 -0.000019219 3 1 -0.000001599 -0.000004246 0.000015150 4 1 -0.000004418 0.000014411 0.000006409 5 1 0.000007739 -0.000000085 -0.000002205 6 6 -0.000007442 -0.000015077 -0.000015181 7 1 0.000002560 -0.000004209 -0.000002750 8 1 -0.000010105 0.000015818 -0.000001447 9 1 0.000005894 0.000004186 0.000016705 10 6 -0.000004069 0.000010194 -0.000018800 11 1 0.000001771 -0.000029428 0.000010832 12 1 -0.000006997 0.000001560 0.000013077 13 1 -0.000000747 0.000003213 -0.000010797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029428 RMS 0.000011249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037954 RMS 0.000009561 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 15 16 17 18 19 DE= 2.52D-08 DEPred=-1.51D-07 R=-1.67D-01 Trust test=-1.67D-01 RLast= 6.45D-03 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00199 0.00268 0.00622 0.04806 0.07436 Eigenvalues --- 0.07509 0.07598 0.07811 0.07862 0.07912 Eigenvalues --- 0.11189 0.13741 0.13753 0.15017 0.15976 Eigenvalues --- 0.15994 0.16014 0.16049 0.16227 0.16808 Eigenvalues --- 0.17422 0.23571 0.27660 0.27838 0.35813 Eigenvalues --- 0.37224 0.37228 0.37231 0.37234 0.37241 Eigenvalues --- 0.37286 0.37300 0.37441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.16294485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25976 -0.24887 -0.02977 0.02150 -0.00262 Iteration 1 RMS(Cart)= 0.00059225 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44432 0.00000 0.00005 -0.00008 -0.00002 3.44430 R2 3.44435 -0.00001 0.00005 -0.00009 -0.00003 3.44432 R3 3.44427 0.00000 0.00011 -0.00010 0.00001 3.44428 R4 2.06248 -0.00002 -0.00006 0.00001 -0.00005 2.06244 R5 2.06282 -0.00001 -0.00004 0.00000 -0.00003 2.06279 R6 2.06281 -0.00001 -0.00003 0.00001 -0.00002 2.06279 R7 2.06280 0.00000 -0.00001 0.00000 0.00000 2.06280 R8 2.06284 -0.00002 -0.00006 0.00001 -0.00006 2.06279 R9 2.06247 -0.00002 -0.00005 0.00000 -0.00005 2.06242 R10 2.06285 -0.00002 -0.00007 0.00000 -0.00007 2.06279 R11 2.06246 -0.00001 -0.00006 0.00001 -0.00005 2.06241 R12 2.06281 0.00000 -0.00002 0.00001 0.00000 2.06280 A1 1.79314 0.00000 0.00002 0.00003 0.00005 1.79319 A2 1.79318 0.00000 0.00006 -0.00006 0.00000 1.79318 A3 1.79328 0.00000 -0.00002 0.00003 0.00001 1.79329 A4 1.92958 0.00001 0.00003 0.00005 0.00008 1.92967 A5 1.87202 -0.00002 0.00001 -0.00010 -0.00009 1.87193 A6 1.87192 0.00000 -0.00010 0.00009 -0.00002 1.87190 A7 1.93892 0.00001 0.00003 0.00000 0.00002 1.93894 A8 1.93896 0.00000 0.00001 0.00000 0.00001 1.93897 A9 1.91002 0.00000 0.00001 -0.00002 -0.00001 1.91001 A10 1.87190 0.00000 0.00000 0.00003 0.00003 1.87192 A11 1.87192 -0.00001 -0.00015 0.00009 -0.00006 1.87186 A12 1.92958 0.00001 0.00010 -0.00002 0.00009 1.92967 A13 1.91005 0.00000 0.00001 -0.00005 -0.00004 1.91001 A14 1.93906 -0.00001 -0.00004 -0.00002 -0.00005 1.93900 A15 1.93892 0.00000 0.00007 -0.00002 0.00004 1.93897 A16 1.87217 -0.00004 -0.00015 -0.00012 -0.00028 1.87190 A17 1.92958 0.00001 0.00007 0.00000 0.00007 1.92965 A18 1.87179 0.00002 0.00004 0.00009 0.00013 1.87192 A19 1.93889 0.00001 0.00007 0.00003 0.00010 1.93899 A20 1.90995 0.00001 0.00004 0.00000 0.00004 1.90999 A21 1.93904 -0.00001 -0.00006 0.00000 -0.00006 1.93898 D1 -0.92987 0.00000 0.00036 0.00030 0.00066 -0.92921 D2 1.18657 0.00000 0.00042 0.00026 0.00068 1.18726 D3 -3.04630 0.00000 0.00039 0.00023 0.00062 -3.04568 D4 0.92790 0.00000 0.00036 0.00033 0.00069 0.92860 D5 3.04434 0.00000 0.00042 0.00029 0.00071 3.04506 D6 -1.18853 0.00000 0.00039 0.00025 0.00065 -1.18788 D7 3.04439 0.00000 -0.00021 -0.00016 -0.00036 3.04403 D8 -1.18851 0.00000 -0.00027 -0.00016 -0.00043 -1.18894 D9 0.92787 0.00000 -0.00022 -0.00014 -0.00037 0.92750 D10 1.18670 0.00000 -0.00027 -0.00011 -0.00038 1.18631 D11 -3.04621 0.00000 -0.00033 -0.00011 -0.00045 -3.04666 D12 -0.92983 0.00000 -0.00028 -0.00010 -0.00038 -0.93022 D13 -3.04410 0.00000 -0.00048 -0.00062 -0.00110 -3.04520 D14 -0.92760 -0.00001 -0.00045 -0.00067 -0.00112 -0.92872 D15 1.18884 0.00000 -0.00046 -0.00061 -0.00107 1.18777 D16 -1.18643 0.00000 -0.00045 -0.00060 -0.00105 -1.18747 D17 0.93007 0.00000 -0.00042 -0.00064 -0.00106 0.92901 D18 3.04651 0.00000 -0.00043 -0.00059 -0.00102 3.04550 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001984 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-2.690149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.585734 -0.181284 1.758843 2 6 0 -0.131896 -1.646479 0.946290 3 1 0 -0.011645 -1.581708 -0.136524 4 1 0 0.381283 -2.522703 1.346827 5 1 0 -1.187164 -1.685652 1.222743 6 6 0 2.279822 -0.138779 1.087777 7 1 0 2.749595 0.776628 1.452335 8 1 0 2.809381 -1.004108 1.490665 9 1 0 2.260680 -0.162928 -0.003173 10 6 0 -0.226307 1.199073 0.888670 11 1 0 0.227069 2.122840 1.252882 12 1 0 -0.100465 1.098726 -0.190778 13 1 0 -1.282252 1.179334 1.164627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431145 1.091395 0.000000 4 H 2.386168 1.091582 1.800054 0.000000 5 H 2.386146 1.091582 1.800071 1.782155 0.000000 6 C 1.822655 2.847729 2.971832 3.058538 3.798819 7 H 2.386176 3.798752 3.963669 4.062710 4.649043 8 H 2.386119 3.059427 3.307500 2.867486 4.063084 9 H 2.431148 2.970997 2.682198 3.305022 3.963482 10 C 1.822635 2.847700 2.971505 3.798775 3.058838 11 H 2.386132 3.798765 3.963724 4.649051 4.062705 12 H 2.431114 2.971542 2.682454 3.963718 3.306315 13 H 2.386157 3.058792 3.306175 4.062712 2.867153 6 7 8 9 10 6 C 0.000000 7 H 1.091585 0.000000 8 H 1.091580 1.782152 0.000000 9 H 1.091386 1.800085 1.800058 0.000000 10 C 2.847836 3.058131 3.798921 2.972462 0.000000 11 H 3.058754 2.866218 4.062349 3.307262 1.091579 12 H 2.971849 3.305512 3.964387 2.683649 1.091381 13 H 3.798908 4.062110 4.649213 3.964567 1.091587 11 12 13 11 H 0.000000 12 H 1.800067 0.000000 13 H 1.782145 1.800066 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 16 0 -0.000001 0.000040 -0.521182 2 6 0 0.153597 -1.636935 0.265426 3 1 0 0.145010 -1.542090 1.352658 4 1 0 -0.684662 -2.243334 -0.082646 5 1 0 1.089720 -2.077060 -0.083165 6 6 0 -1.494491 0.685428 0.265466 7 1 0 -1.599973 1.714925 -0.081760 8 1 0 -2.343789 0.095420 -0.084004 9 1 0 -1.408510 0.644405 1.352686 10 6 0 1.340894 0.951447 0.265471 11 1 0 1.253743 1.982333 -0.082703 12 1 0 1.263306 0.896141 1.352684 13 1 0 2.285164 0.528988 -0.083020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074280 5.9069271 3.6664704 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 185.9409257274 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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[S(CH3)3]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991945 0.000019 0.000030 -0.126666 Ang= 14.55 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275391 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -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 16 -0.000013670 -0.000009135 -0.000006943 2 6 0.000006150 0.000000909 -0.000002866 3 1 0.000003318 0.000003348 0.000005271 4 1 -0.000002088 -0.000001615 0.000003911 5 1 0.000000004 -0.000002022 0.000001491 6 6 0.000000297 0.000005160 0.000001686 7 1 0.000000530 -0.000001562 0.000001871 8 1 0.000001147 -0.000002119 0.000000570 9 1 -0.000003776 0.000000742 -0.000006755 10 6 0.000003430 0.000002479 -0.000001197 11 1 -0.000000737 0.000002791 0.000001415 12 1 0.000002751 0.000004578 0.000000589 13 1 0.000002643 -0.000003554 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013670 RMS 0.000004005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014275 RMS 0.000004392 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 15 16 17 18 19 20 DE= -2.04D-06 DEPred=-2.69D-08 R= 7.57D+01 TightC=F SS= 1.41D+00 RLast= 3.27D-03 DXNew= 2.0182D+00 9.7977D-03 Trust test= 7.57D+01 RLast= 3.27D-03 DXMaxT set to 1.20D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00134 0.00246 0.00562 0.04756 0.07441 Eigenvalues --- 0.07499 0.07596 0.07742 0.07877 0.07927 Eigenvalues --- 0.11133 0.12927 0.13752 0.15830 0.15982 Eigenvalues --- 0.16001 0.16036 0.16126 0.16362 0.17370 Eigenvalues --- 0.21169 0.23465 0.27787 0.27968 0.36501 Eigenvalues --- 0.37213 0.37228 0.37230 0.37240 0.37271 Eigenvalues --- 0.37288 0.37295 0.40235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.77271454D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11077 0.05881 -0.22225 0.08498 -0.03231 Iteration 1 RMS(Cart)= 0.00048121 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44430 -0.00001 -0.00002 -0.00002 -0.00004 3.44426 R2 3.44432 0.00000 -0.00001 0.00000 0.00000 3.44431 R3 3.44428 0.00000 0.00003 -0.00001 0.00002 3.44430 R4 2.06244 -0.00001 -0.00002 -0.00001 -0.00002 2.06242 R5 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06279 R6 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06279 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06278 R9 2.06242 0.00001 -0.00001 0.00002 0.00001 2.06243 R10 2.06279 0.00000 -0.00001 0.00001 -0.00001 2.06278 R11 2.06241 0.00000 -0.00002 0.00001 -0.00001 2.06240 R12 2.06280 0.00000 -0.00002 0.00001 -0.00001 2.06279 A1 1.79319 0.00000 -0.00001 -0.00001 -0.00002 1.79317 A2 1.79318 0.00001 0.00007 0.00003 0.00011 1.79328 A3 1.79329 -0.00001 -0.00004 -0.00002 -0.00007 1.79322 A4 1.92967 -0.00001 -0.00002 0.00001 -0.00001 1.92965 A5 1.87193 0.00000 0.00006 -0.00008 -0.00002 1.87190 A6 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A7 1.93894 0.00000 -0.00001 0.00004 0.00003 1.93897 A8 1.93897 0.00000 0.00000 0.00003 0.00003 1.93900 A9 1.91001 0.00000 -0.00001 -0.00002 -0.00003 1.90998 A10 1.87192 0.00000 0.00003 -0.00001 0.00002 1.87194 A11 1.87186 0.00000 -0.00003 0.00003 0.00000 1.87185 A12 1.92967 -0.00001 0.00002 -0.00005 -0.00003 1.92964 A13 1.91001 0.00000 -0.00001 0.00000 -0.00001 1.91000 A14 1.93900 0.00000 -0.00002 0.00002 0.00000 1.93900 A15 1.93897 0.00000 0.00001 0.00001 0.00002 1.93898 A16 1.87190 0.00000 0.00001 -0.00006 -0.00005 1.87185 A17 1.92965 0.00000 0.00000 0.00004 0.00004 1.92969 A18 1.87192 -0.00001 0.00003 -0.00003 0.00000 1.87192 A19 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93899 A20 1.90999 0.00000 0.00001 0.00000 0.00001 1.91001 A21 1.93898 0.00000 -0.00004 0.00004 0.00000 1.93897 D1 -0.92921 0.00001 0.00022 0.00018 0.00040 -0.92880 D2 1.18726 0.00001 0.00023 0.00019 0.00042 1.18767 D3 -3.04568 0.00000 0.00024 0.00013 0.00037 -3.04531 D4 0.92860 0.00000 0.00019 0.00016 0.00036 0.92895 D5 3.04506 0.00000 0.00020 0.00017 0.00037 3.04543 D6 -1.18788 0.00000 0.00021 0.00011 0.00032 -1.18756 D7 3.04403 0.00001 -0.00028 0.00018 -0.00010 3.04393 D8 -1.18894 0.00001 -0.00029 0.00019 -0.00010 -1.18904 D9 0.92750 0.00001 -0.00028 0.00018 -0.00010 0.92740 D10 1.18631 0.00000 -0.00035 0.00016 -0.00019 1.18613 D11 -3.04666 0.00000 -0.00035 0.00017 -0.00019 -3.04684 D12 -0.93022 0.00000 -0.00035 0.00016 -0.00019 -0.93040 D13 -3.04520 0.00000 -0.00078 -0.00016 -0.00094 -3.04614 D14 -0.92872 0.00000 -0.00078 -0.00017 -0.00095 -0.92967 D15 1.18777 0.00000 -0.00082 -0.00011 -0.00093 1.18684 D16 -1.18747 0.00000 -0.00078 -0.00017 -0.00095 -1.18842 D17 0.92901 0.00000 -0.00078 -0.00018 -0.00096 0.92805 D18 3.04550 0.00000 -0.00081 -0.00012 -0.00094 3.04456 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.172612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7423 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7416 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.748 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5617 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2536 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.252 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.0933 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0949 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4357 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2533 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2495 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5617 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4354 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0966 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0945 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2517 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.5608 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2532 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.0957 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4346 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.2396 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 68.0247 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.5048 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.2046 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.4689 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.0606 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4101 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.1214 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.1419 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.9708 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.5607 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2974 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.477 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.2115 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 68.0542 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -68.0372 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.2283 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.585734 -0.181284 1.758843 2 6 0 -0.131896 -1.646479 0.946290 3 1 0 -0.011645 -1.581708 -0.136524 4 1 0 0.381283 -2.522703 1.346827 5 1 0 -1.187164 -1.685652 1.222743 6 6 0 2.279822 -0.138779 1.087777 7 1 0 2.749595 0.776628 1.452335 8 1 0 2.809381 -1.004108 1.490665 9 1 0 2.260680 -0.162928 -0.003173 10 6 0 -0.226307 1.199073 0.888670 11 1 0 0.227069 2.122840 1.252882 12 1 0 -0.100465 1.098726 -0.190778 13 1 0 -1.282252 1.179334 1.164627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431145 1.091395 0.000000 4 H 2.386168 1.091582 1.800054 0.000000 5 H 2.386146 1.091582 1.800071 1.782155 0.000000 6 C 1.822655 2.847729 2.971832 3.058538 3.798819 7 H 2.386176 3.798752 3.963669 4.062710 4.649043 8 H 2.386119 3.059427 3.307500 2.867486 4.063084 9 H 2.431148 2.970997 2.682198 3.305022 3.963482 10 C 1.822635 2.847700 2.971505 3.798775 3.058838 11 H 2.386132 3.798765 3.963724 4.649051 4.062705 12 H 2.431114 2.971542 2.682454 3.963718 3.306315 13 H 2.386157 3.058792 3.306175 4.062712 2.867153 6 7 8 9 10 6 C 0.000000 7 H 1.091585 0.000000 8 H 1.091580 1.782152 0.000000 9 H 1.091386 1.800085 1.800058 0.000000 10 C 2.847836 3.058131 3.798921 2.972462 0.000000 11 H 3.058754 2.866218 4.062349 3.307262 1.091579 12 H 2.971849 3.305512 3.964387 2.683649 1.091381 13 H 3.798908 4.062110 4.649213 3.964567 1.091587 11 12 13 11 H 0.000000 12 H 1.800067 0.000000 13 H 1.782145 1.800066 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 16 0 -0.000001 0.000040 -0.521182 2 6 0 0.153597 -1.636935 0.265426 3 1 0 0.145010 -1.542090 1.352658 4 1 0 -0.684662 -2.243334 -0.082646 5 1 0 1.089720 -2.077060 -0.083165 6 6 0 -1.494491 0.685428 0.265466 7 1 0 -1.599973 1.714925 -0.081760 8 1 0 -2.343789 0.095420 -0.084004 9 1 0 -1.408510 0.644405 1.352686 10 6 0 1.340894 0.951447 0.265471 11 1 0 1.253743 1.982333 -0.082703 12 1 0 1.263306 0.896141 1.352684 13 1 0 2.285164 0.528988 -0.083020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074280 5.9069271 3.6664704 ********************************************************************** 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 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02777 -0.02774 -0.00499 Alpha virt. eigenvalues -- -0.00487 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23370 0.25271 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48791 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59301 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71068 0.71074 0.71730 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81892 1.82561 1.82575 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89731 1.91313 1.91315 Alpha virt. eigenvalues -- 2.14998 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63302 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23993 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971359 0.250605 -0.032211 -0.030589 -0.030591 0.250601 2 C 0.250605 5.162911 0.376171 0.381889 0.381890 -0.030110 3 H -0.032211 0.376171 0.492235 -0.018451 -0.018451 -0.004103 4 H -0.030589 0.381889 -0.018451 0.462087 -0.014791 -0.000571 5 H -0.030591 0.381890 -0.018451 -0.014791 0.462080 0.002099 6 C 0.250601 -0.030110 -0.004103 -0.000571 0.002099 5.162907 7 H -0.030583 0.002099 0.000005 0.000001 -0.000053 0.381885 8 H -0.030596 -0.000568 -0.000282 0.001492 0.000000 0.381895 9 H -0.032214 -0.004106 0.004028 -0.000283 0.000005 0.376170 10 C 0.250600 -0.030113 -0.004103 0.002099 -0.000572 -0.030110 11 H -0.030589 0.002099 0.000005 -0.000053 0.000001 -0.000575 12 H -0.032216 -0.004102 0.004026 0.000005 -0.000283 -0.004096 13 H -0.030590 -0.000571 -0.000283 0.000001 0.001493 0.002099 7 8 9 10 11 12 1 S -0.030583 -0.030596 -0.032214 0.250600 -0.030589 -0.032216 2 C 0.002099 -0.000568 -0.004106 -0.030113 0.002099 -0.004102 3 H 0.000005 -0.000282 0.004028 -0.004103 0.000005 0.004026 4 H 0.000001 0.001492 -0.000283 0.002099 -0.000053 0.000005 5 H -0.000053 0.000000 0.000005 -0.000572 0.000001 -0.000283 6 C 0.381885 0.381895 0.376170 -0.030110 -0.000575 -0.004096 7 H 0.462095 -0.014791 -0.018445 -0.000577 0.001497 -0.000283 8 H -0.014791 0.462066 -0.018455 0.002099 0.000001 0.000005 9 H -0.018445 -0.018455 0.492231 -0.004093 -0.000282 0.004017 10 C -0.000577 0.002099 -0.004093 5.162908 0.381889 0.376172 11 H 0.001497 0.000001 -0.000282 0.381889 0.462086 -0.018449 12 H -0.000283 0.000005 0.004017 0.376172 -0.018449 0.492235 13 H 0.000001 -0.000052 0.000005 0.381891 -0.014792 -0.018451 13 1 S -0.030590 2 C -0.000571 3 H -0.000283 4 H 0.000001 5 H 0.001493 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381891 11 H -0.014792 12 H -0.018451 13 H 0.462077 Mulliken charges: 1 1 S 0.557014 2 C -0.488094 3 H 0.201414 4 H 0.217165 5 H 0.217172 6 C -0.488091 7 H 0.217150 8 H 0.217188 9 H 0.201421 10 C -0.488091 11 H 0.217162 12 H 0.201420 13 H 0.217173 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557014 2 C 0.147656 6 C 0.147668 10 C 0.147663 Electronic spatial extent (au): = 413.9564 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= -22.8897 YY= -22.8904 ZZ= -30.6369 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5819 ZZ= -5.1646 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8338 YYY= -2.8863 ZZZ= 5.4634 XYY= 0.8342 XXY= 2.8902 XXZ= -0.7856 XZZ= -0.0005 YZZ= -0.0034 YYZ= -0.7827 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2132 YYYY= -194.1896 ZZZZ= -76.3863 XXXY= 0.0002 XXXZ= -0.7106 YYYX= -0.0019 YYYZ= -2.4771 ZZZX= -0.0007 ZZZY= -0.0040 XXYY= -64.7412 XXZZ= -50.5134 YYZZ= -50.5208 XXYZ= 2.4847 YYXZ= 0.7112 ZZXY= 0.0021 N-N= 1.859409257274D+02 E-N=-1.583505969412D+03 KE= 5.151294854027D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|YY341 2|10-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=ultrafine||[S(CH3)3]+ optimisation||1,1|S,0.5857338421, -0.1812842179,1.7588429942|C,-0.1318959556,-1.6464788752,0.946290466|H ,-0.0116453592,-1.5817082044,-0.1365243682|H,0.3812833604,-2.522703019 4,1.3468270086|H,-1.1871637595,-1.6856522453,1.2227434689|C,2.27982220 06,-0.138778609,1.0877773952|H,2.7495946499,0.7766276188,1.4523353186| H,2.8093806626,-1.0041084747,1.4906647162|H,2.2606800723,-0.1629276213 ,-0.0031730759|C,-0.2263067382,1.1990726465,0.8886695211|H,0.227068501 9,2.1228398248,1.2528818895|H,-0.1004652763,1.0987259242,-0.1907775259 |H,-1.2822521032,1.1793344286,1.1646267704||Version=EM64W-G09RevD.01|S tate=1-A|HF=-517.6832754|RMSD=7.189e-010|RMSF=4.005e-006|Dipole=0.0264 802,-0.0067811,-0.3787268|Quadrupole=1.8920968,1.9178213,-3.8099181,0. 0070068,0.4003696,-0.1026977|PG=C01 [X(C3H9S1)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 6 minutes 51.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 10 22:11:50 2015.