Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_SMe3_OPT_nosymm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- SMe3+ OPT --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.52992 1.24861 0. H 0.04911 1.99476 0.50288 H -0.70977 1.55662 -1.0088 H -1.46409 1.12111 0.50592 C -0.52992 -1.60927 0.00277 H 0.16365 -2.42166 -0.05963 H -1.09621 -1.69241 0.90681 H -1.19218 -1.64039 -0.83708 C 1.94508 -0.18033 -0.00277 H 2.30337 -0.45802 0.96646 H 2.30053 -0.88139 -0.72877 H 2.30134 0.79841 -0.2478 S 0.29508 -0.18033 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.65 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.65 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.65 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,13,9) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 149.9886 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -30.0114 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -90.0114 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 89.9886 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 29.9886 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -150.0114 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 176.4752 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -3.5248 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -63.5248 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 116.4752 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 56.4752 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -123.5248 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 106.0332 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -73.9668 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -133.9668 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 46.0332 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -13.9668 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 166.0332 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529918 1.248614 0.000000 2 1 0 0.049112 1.994760 0.502882 3 1 0 -0.709772 1.556618 -1.008804 4 1 0 -1.464094 1.121110 0.505922 5 6 0 -0.529916 -1.609268 0.002771 6 1 0 0.163645 -2.421660 -0.059628 7 1 0 -1.096215 -1.692406 0.906814 8 1 0 -1.192176 -1.640385 -0.837076 9 6 0 1.945080 -0.180329 -0.002771 10 1 0 2.303374 -0.458015 0.966464 11 1 0 2.300527 -0.881388 -0.728769 12 1 0 2.301336 0.798415 -0.247804 13 16 0 0.295082 -0.180328 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.857884 3.684346 3.328434 2.929304 0.000000 6 H 3.735705 4.453571 4.182163 3.939620 1.070000 7 H 3.129314 3.882027 3.791450 2.865646 1.070000 8 H 3.079870 4.068239 3.237752 3.082765 1.070000 9 C 2.857884 2.929401 3.328262 3.684424 2.857884 10 H 3.445893 3.363437 4.127890 4.110907 3.206496 11 H 3.616550 3.854616 3.883837 4.439238 3.012701 12 H 2.877514 2.658437 3.196993 3.853661 3.725012 13 S 1.650000 2.245974 2.245974 2.245974 1.650000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.863617 3.516133 3.559523 0.000000 10 H 3.080130 3.617248 4.107265 1.070000 0.000000 11 H 2.717802 3.856259 3.575861 1.070000 1.747303 12 H 3.869627 4.368144 4.301118 1.070000 1.747303 13 S 2.245974 2.245974 2.245974 1.650000 2.245974 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.245974 2.245974 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 6.8119428 6.8119426 3.6319162 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0426921706 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 7.98D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.596238041 A.U. after 11 cycles NFock= 11 Conv=0.99D-09 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13528 -10.41106 -10.41076 -10.41009 -8.20635 Alpha occ. eigenvalues -- -6.17007 -6.17003 -6.15972 -1.11565 -0.95931 Alpha occ. eigenvalues -- -0.95844 -0.79805 -0.69153 -0.69116 -0.68534 Alpha occ. eigenvalues -- -0.62915 -0.62797 -0.61709 -0.61455 -0.61340 Alpha occ. eigenvalues -- -0.43441 Alpha virt. eigenvalues -- -0.16412 -0.12088 -0.11564 -0.09419 -0.04587 Alpha virt. eigenvalues -- -0.04282 -0.03788 -0.03129 -0.02049 -0.00744 Alpha virt. eigenvalues -- 0.04998 0.05809 0.15117 0.18907 0.18922 Alpha virt. eigenvalues -- 0.20142 0.30141 0.30816 0.35737 0.40794 Alpha virt. eigenvalues -- 0.42753 0.44325 0.45561 0.47832 0.50193 Alpha virt. eigenvalues -- 0.56728 0.57699 0.65818 0.66518 0.66990 Alpha virt. eigenvalues -- 0.68253 0.69155 0.70144 0.70800 0.73588 Alpha virt. eigenvalues -- 0.73712 0.79666 0.87275 0.87799 1.04794 Alpha virt. eigenvalues -- 1.07898 1.09084 1.21257 1.29113 1.30646 Alpha virt. eigenvalues -- 1.31788 1.54294 1.55499 1.83505 1.83613 Alpha virt. eigenvalues -- 1.83829 1.86666 1.87828 1.88266 1.88509 Alpha virt. eigenvalues -- 1.89547 1.89705 1.94003 2.00801 2.01053 Alpha virt. eigenvalues -- 2.11389 2.15804 2.18461 2.19629 2.22843 Alpha virt. eigenvalues -- 2.23767 2.43198 2.46500 2.47053 2.63665 Alpha virt. eigenvalues -- 2.64996 2.66026 2.66698 2.69607 2.70453 Alpha virt. eigenvalues -- 3.01628 3.05888 3.06373 3.23589 3.23728 Alpha virt. eigenvalues -- 3.24430 3.24702 3.25204 3.25384 3.76710 Alpha virt. eigenvalues -- 4.16228 4.29065 4.29690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086577 0.386561 0.403320 0.385747 -0.038820 0.002393 2 H 0.386561 0.465323 -0.026471 -0.005758 0.002103 -0.000057 3 H 0.403320 -0.026471 0.506498 -0.026574 0.000389 -0.000020 4 H 0.385747 -0.005758 -0.026574 0.468702 -0.002634 0.000030 5 C -0.038820 0.002103 0.000389 -0.002634 5.089358 0.381785 6 H 0.002393 -0.000057 -0.000020 0.000030 0.381785 0.451131 7 H -0.001557 0.000253 -0.000697 0.002933 0.397116 -0.013409 8 H -0.000873 -0.000145 0.002238 -0.001737 0.396350 -0.011508 9 C -0.037913 -0.003466 0.000510 0.002344 -0.038168 -0.003758 10 H 0.001089 0.000996 -0.000337 0.000110 -0.000113 -0.000164 11 H 0.002038 -0.000190 0.000367 -0.000098 -0.002572 0.000818 12 H -0.003717 -0.000407 0.000756 -0.000037 0.002468 0.000066 13 S 0.282207 -0.035524 -0.074006 -0.038259 0.280242 -0.024949 7 8 9 10 11 12 1 C -0.001557 -0.000873 -0.037913 0.001089 0.002038 -0.003717 2 H 0.000253 -0.000145 -0.003466 0.000996 -0.000190 -0.000407 3 H -0.000697 0.002238 0.000510 -0.000337 0.000367 0.000756 4 H 0.002933 -0.001737 0.002344 0.000110 -0.000098 -0.000037 5 C 0.397116 0.396350 -0.038168 -0.000113 -0.002572 0.002468 6 H -0.013409 -0.011508 -0.003758 -0.000164 0.000818 0.000066 7 H 0.494809 -0.033609 0.001596 0.000919 -0.000400 -0.000082 8 H -0.033609 0.492102 0.001531 -0.000294 0.000754 -0.000013 9 C 0.001596 0.001531 5.080322 0.402243 0.391159 0.382984 10 H 0.000919 -0.000294 0.402243 0.504768 -0.032294 -0.019329 11 H -0.000400 0.000754 0.391159 -0.032294 0.482399 -0.007453 12 H -0.000082 -0.000013 0.382984 -0.019329 -0.007453 0.457159 13 S -0.062467 -0.059852 0.287313 -0.071562 -0.049011 -0.028361 13 1 C 0.282207 2 H -0.035524 3 H -0.074006 4 H -0.038259 5 C 0.280242 6 H -0.024949 7 H -0.062467 8 H -0.059852 9 C 0.287313 10 H -0.071562 11 H -0.049011 12 H -0.028361 13 S 15.130719 Mulliken charges: 1 1 C -0.467052 2 H 0.216782 3 H 0.214026 4 H 0.215230 5 C -0.467505 6 H 0.217642 7 H 0.214596 8 H 0.215054 9 C -0.466698 10 H 0.213967 11 H 0.214483 12 H 0.215964 13 S 0.463510 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178986 5 C 0.179787 9 C 0.177716 13 S 0.463510 Electronic spatial extent (au): = 410.6330 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4479 Y= -0.8582 Z= 0.0056 Tot= 1.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9352 YY= -21.7190 ZZ= -30.5165 XY= -0.1853 XZ= -0.2645 YZ= 0.2234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7883 YY= 3.0046 ZZ= -5.7929 XY= -0.1853 XZ= -0.2645 YZ= 0.2234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5927 YYY= 11.6856 ZZZ= -0.1358 XYY= -9.2682 XXY= 4.4786 XXZ= 0.0973 XZZ= -9.7913 YZZ= 5.2691 YYZ= -0.1041 XYZ= 0.2866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.2576 YYYY= -198.5027 ZZZZ= -48.6622 XXXY= 3.6898 XXXZ= -2.7530 YYYX= 5.5807 YYYZ= 2.7834 ZZZX= 1.8222 ZZZY= -1.5517 XXYY= -70.0938 XXZZ= -42.9639 YYZZ= -43.7345 XXYZ= 1.0213 YYXZ= -0.8726 ZZXY= 1.2730 N-N= 1.970426921706D+02 E-N=-1.606304456217D+03 KE= 5.161644070151D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033488184 0.055747288 -0.012496514 2 1 0.005843137 0.011474193 0.010060228 3 1 -0.006994161 0.011214269 -0.013025073 4 1 -0.013425071 0.000670708 0.010097969 5 6 -0.042850691 -0.049634515 0.001687784 6 1 0.010201878 -0.011907488 -0.001222441 7 1 -0.008891097 -0.008024837 0.013535684 8 1 -0.009883105 -0.006794110 -0.013255188 9 6 0.066557415 -0.009024862 0.008547125 10 1 0.012654505 -0.001911214 0.013025018 11 1 0.009267499 -0.006985514 -0.012712706 12 1 0.005767956 0.013623554 -0.005497238 13 16 0.005239919 0.001552529 0.001255352 ------------------------------------------------------------------- Cartesian Forces: Max 0.066557415 RMS 0.020235922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094241600 RMS 0.023842790 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 --- 0.02355 0.02355 0.02355 0.02355 0.08419 Eigenvalues --- 0.08419 0.08419 0.08419 0.08419 0.08419 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 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42649 0.42649 0.42649 RFO step: Lambda=-6.20796167D-02 EMin= 2.35451372D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.09130439 RMS(Int)= 0.00055253 Iteration 2 RMS(Cart)= 0.00041780 RMS(Int)= 0.00025081 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01589 0.00000 0.02980 0.02980 2.05181 R2 2.02201 0.01668 0.00000 0.03129 0.03129 2.05330 R3 2.02201 0.01642 0.00000 0.03079 0.03079 2.05279 R4 3.11805 0.09254 0.00000 0.15431 0.15431 3.27236 R5 2.02201 0.01572 0.00000 0.02949 0.02949 2.05150 R6 2.02201 0.01677 0.00000 0.03144 0.03144 2.05345 R7 2.02201 0.01672 0.00000 0.03136 0.03136 2.05336 R8 3.11805 0.09184 0.00000 0.15315 0.15315 3.27119 R9 2.02201 0.01653 0.00000 0.03101 0.03101 2.05301 R10 2.02201 0.01628 0.00000 0.03054 0.03054 2.05254 R11 2.02201 0.01564 0.00000 0.02933 0.02933 2.05134 R12 3.11805 0.09424 0.00000 0.15714 0.15714 3.27519 A1 1.91063 -0.00361 0.00000 -0.00937 -0.00966 1.90098 A2 1.91063 -0.00435 0.00000 -0.02301 -0.02312 1.88751 A3 1.91063 -0.00029 0.00000 -0.00267 -0.00288 1.90775 A4 1.91063 -0.00404 0.00000 -0.01163 -0.01188 1.89875 A5 1.91063 0.01258 0.00000 0.04967 0.04939 1.96002 A6 1.91063 -0.00029 0.00000 -0.00299 -0.00318 1.90746 A7 1.91063 -0.00403 0.00000 -0.01750 -0.01735 1.89328 A8 1.91063 -0.00407 0.00000 -0.01870 -0.01858 1.89206 A9 1.91063 -0.00412 0.00000 -0.01836 -0.01821 1.89242 A10 1.91063 -0.00372 0.00000 -0.00717 -0.00802 1.90262 A11 1.91063 0.00863 0.00000 0.03352 0.03314 1.94377 A12 1.91063 0.00732 0.00000 0.02821 0.02781 1.93844 A13 1.91063 -0.00377 0.00000 -0.00780 -0.00854 1.90210 A14 1.91063 -0.00403 0.00000 -0.01461 -0.01453 1.89610 A15 1.91063 0.01137 0.00000 0.04482 0.04447 1.95511 A16 1.91063 -0.00458 0.00000 -0.02301 -0.02301 1.88762 A17 1.91063 0.00411 0.00000 0.01497 0.01457 1.92521 A18 1.91063 -0.00310 0.00000 -0.01438 -0.01433 1.89630 A19 2.09440 -0.00375 0.00000 -0.00980 -0.00980 2.08460 A20 2.09440 0.00286 0.00000 0.00747 0.00747 2.10186 A21 2.09440 0.00089 0.00000 0.00233 0.00233 2.09672 D1 2.61779 -0.00284 0.00000 -0.01547 -0.01554 2.60225 D2 -0.52380 -0.00292 0.00000 -0.01619 -0.01625 -0.54005 D3 -1.57100 0.00027 0.00000 0.00183 0.00185 -1.56915 D4 1.57060 0.00019 0.00000 0.00112 0.00114 1.57174 D5 0.52340 0.00284 0.00000 0.01618 0.01623 0.53963 D6 -2.61819 0.00277 0.00000 0.01547 0.01552 -2.60267 D7 3.08007 -0.00031 0.00000 -0.00186 -0.00184 3.07823 D8 -0.06152 -0.00024 0.00000 -0.00114 -0.00114 -0.06265 D9 -1.10872 -0.00249 0.00000 -0.01401 -0.01440 -1.12311 D10 2.03288 -0.00242 0.00000 -0.01329 -0.01369 2.01919 D11 0.98568 0.00272 0.00000 0.01501 0.01540 1.00108 D12 -2.15591 0.00279 0.00000 0.01573 0.01611 -2.13981 D13 1.85063 -0.00153 0.00000 -0.00834 -0.00866 1.84197 D14 -1.29096 -0.00160 0.00000 -0.00905 -0.00937 -1.30034 D15 -2.33816 0.00333 0.00000 0.01872 0.01901 -2.31915 D16 0.80343 0.00325 0.00000 0.01801 0.01829 0.82172 D17 -0.24377 -0.00166 0.00000 -0.00909 -0.00906 -0.25283 D18 2.89783 -0.00174 0.00000 -0.00981 -0.00978 2.88805 Item Value Threshold Converged? Maximum Force 0.094242 0.000015 NO RMS Force 0.023843 0.000010 NO Maximum Displacement 0.243138 0.000060 NO RMS Displacement 0.091274 0.000040 NO Predicted change in Energy=-3.286034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570357 1.319029 -0.012712 2 1 0 0.008604 2.073196 0.511632 3 1 0 -0.773982 1.669167 -1.020952 4 1 0 -1.513672 1.192125 0.510816 5 6 0 -0.581736 -1.671167 0.004771 6 1 0 0.129948 -2.488942 -0.052594 7 1 0 -1.164056 -1.784632 0.915163 8 1 0 -1.247539 -1.735048 -0.851564 9 6 0 2.030055 -0.190916 0.006256 10 1 0 2.432037 -0.457281 0.979776 11 1 0 2.405238 -0.891094 -0.734506 12 1 0 2.384581 0.801027 -0.255891 13 16 0 0.296945 -0.179725 -0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085772 0.000000 3 H 1.086558 1.767624 0.000000 4 H 1.086292 1.758866 1.766642 0.000000 5 C 2.990268 3.824351 3.499557 3.053363 0.000000 6 H 3.872035 4.598497 4.364021 4.070525 1.085606 7 H 3.293348 4.052259 3.978622 3.024370 1.086639 8 H 3.238770 4.235436 3.441167 3.239637 1.086593 9 C 3.007064 3.076990 3.518194 3.837367 3.002099 10 H 3.626938 3.534897 4.336272 4.302218 3.392194 11 H 3.776214 4.010452 4.091996 4.609608 3.174439 12 H 3.009837 2.802279 3.363853 3.992139 3.870235 13 S 1.731656 2.328253 2.367960 2.328399 1.731041 6 7 8 9 10 6 H 0.000000 7 H 1.762683 0.000000 8 H 1.761868 1.769393 0.000000 9 C 2.982414 3.683529 3.723281 0.000000 10 H 3.239298 3.833787 4.304158 1.086407 0.000000 11 H 2.862703 4.032329 3.750833 1.086159 1.768524 12 H 3.993569 4.544207 4.469765 1.085523 1.764218 13 S 2.315840 2.355448 2.351444 1.733158 2.365587 11 12 13 11 H 0.000000 12 H 1.758628 0.000000 13 S 2.343108 2.320663 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2557913 6.1871880 3.3030670 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.9514567278 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.01D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000368 0.001145 -0.002483 Rot= 0.999998 0.001012 0.001160 0.001081 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.629243589 A.U. after 11 cycles NFock= 11 Conv=0.98D-09 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018138149 0.032146268 -0.006235085 2 1 0.002996001 0.001179584 0.004399256 3 1 0.000119442 -0.000424497 -0.004155975 4 1 -0.002308400 -0.002533388 0.004489073 5 6 -0.024222666 -0.028450965 0.000800684 6 1 0.005377008 -0.001828487 -0.000557103 7 1 0.000010744 0.000360238 0.004646297 8 1 -0.000226261 0.000558876 -0.004795746 9 6 0.037266148 -0.005337959 0.004056274 10 1 -0.000585854 0.000093181 0.004439118 11 1 -0.000466559 -0.001321932 -0.005123088 12 1 -0.001275459 0.005075298 -0.002674079 13 16 0.001454004 0.000483782 0.000710374 ------------------------------------------------------------------- Cartesian Forces: Max 0.037266148 RMS 0.010710875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034974740 RMS 0.008821657 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= -3.30D-02 DEPred=-3.29D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1401D-01 Trust test= 1.00D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02354 0.02355 0.02355 0.02355 0.08090 Eigenvalues --- 0.08091 0.08114 0.08436 0.08440 0.08466 Eigenvalues --- 0.15854 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16834 0.25000 Eigenvalues --- 0.25021 0.36735 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37490 Eigenvalues --- 0.38421 0.42649 0.42661 RFO step: Lambda=-4.52548947D-03 EMin= 2.35448918D-02 Quartic linear search produced a step of 0.72179. Iteration 1 RMS(Cart)= 0.05669507 RMS(Int)= 0.00086988 Iteration 2 RMS(Cart)= 0.00095110 RMS(Int)= 0.00047779 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00454 0.02151 -0.00149 0.02002 2.07183 R2 2.05330 0.00370 0.02259 -0.00645 0.01613 2.06943 R3 2.05279 0.00446 0.02222 -0.00258 0.01964 2.07244 R4 3.27236 0.03497 0.11138 0.02352 0.13490 3.40726 R5 2.05150 0.00493 0.02129 0.00053 0.02181 2.07331 R6 2.05345 0.00385 0.02270 -0.00587 0.01682 2.07027 R7 2.05336 0.00389 0.02263 -0.00564 0.01699 2.07035 R8 3.27119 0.03497 0.11054 0.02439 0.13493 3.40612 R9 2.05301 0.00374 0.02238 -0.00605 0.01632 2.06934 R10 2.05254 0.00419 0.02204 -0.00366 0.01838 2.07092 R11 2.05134 0.00487 0.02117 0.00035 0.02152 2.07286 R12 3.27519 0.03495 0.11343 0.02129 0.13471 3.40991 A1 1.90098 0.00290 -0.00697 0.04636 0.03918 1.94015 A2 1.88751 0.00080 -0.01669 0.00751 -0.01070 1.87681 A3 1.90775 -0.00240 -0.00208 -0.02641 -0.02925 1.87850 A4 1.89875 0.00312 -0.00857 0.04746 0.03869 1.93744 A5 1.96002 -0.00088 0.03565 -0.03439 0.00105 1.96107 A6 1.90746 -0.00344 -0.00229 -0.03854 -0.04159 1.86587 A7 1.89328 0.00179 -0.01253 0.02321 0.01020 1.90348 A8 1.89206 0.00154 -0.01341 0.01858 0.00444 1.89649 A9 1.89242 -0.00416 -0.01315 -0.04000 -0.05373 1.83868 A10 1.90262 0.00335 -0.00579 0.05731 0.05082 1.95343 A11 1.94377 -0.00107 0.02392 -0.02838 -0.00507 1.93871 A12 1.93844 -0.00134 0.02007 -0.02894 -0.00958 1.92887 A13 1.90210 0.00349 -0.00616 0.05814 0.05139 1.95349 A14 1.89610 0.00265 -0.01049 0.03619 0.02541 1.92152 A15 1.95511 -0.00117 0.03210 -0.03485 -0.00320 1.95190 A16 1.88762 0.00114 -0.01661 0.01266 -0.00524 1.88238 A17 1.92521 -0.00175 0.01052 -0.02716 -0.01751 1.90770 A18 1.89630 -0.00425 -0.01035 -0.04288 -0.05396 1.84234 A19 2.08460 -0.00021 -0.00707 0.00563 -0.00145 2.08315 A20 2.10186 0.00017 0.00539 -0.00422 0.00116 2.10302 A21 2.09672 0.00004 0.00168 -0.00141 0.00026 2.09698 D1 2.60225 -0.00120 -0.01122 -0.00978 -0.02042 2.58183 D2 -0.54005 -0.00130 -0.01173 -0.01584 -0.02700 -0.56705 D3 -1.56915 0.00024 0.00133 0.00809 0.00943 -1.55972 D4 1.57174 0.00014 0.00082 0.00202 0.00285 1.57459 D5 0.53963 0.00125 0.01172 0.01912 0.03025 0.56988 D6 -2.60267 0.00115 0.01120 0.01305 0.02368 -2.57899 D7 3.07823 -0.00018 -0.00133 -0.00422 -0.00544 3.07279 D8 -0.06265 -0.00008 -0.00082 0.00182 0.00111 -0.06155 D9 -1.12311 -0.00127 -0.01039 -0.01815 -0.02861 -1.15172 D10 2.01919 -0.00117 -0.00988 -0.01210 -0.02206 1.99713 D11 1.00108 0.00133 0.01111 0.01523 0.02631 1.02739 D12 -2.13981 0.00143 0.01163 0.02128 0.03286 -2.10695 D13 1.84197 -0.00083 -0.00625 -0.00884 -0.01519 1.82678 D14 -1.30034 -0.00094 -0.00677 -0.01494 -0.02181 -1.32215 D15 -2.31915 0.00160 0.01372 0.02251 0.03591 -2.28324 D16 0.82172 0.00150 0.01320 0.01641 0.02928 0.85101 D17 -0.25283 -0.00060 -0.00654 -0.00381 -0.00991 -0.26274 D18 2.88805 -0.00070 -0.00706 -0.00991 -0.01654 2.87151 Item Value Threshold Converged? Maximum Force 0.034975 0.000015 NO RMS Force 0.008822 0.000010 NO Maximum Displacement 0.129675 0.000060 NO RMS Displacement 0.056292 0.000040 NO Predicted change in Energy=-5.825707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599426 1.385051 -0.026487 2 1 0 -0.002763 2.118473 0.528587 3 1 0 -0.801901 1.730252 -1.045835 4 1 0 -1.532413 1.230007 0.528688 5 6 0 -0.631679 -1.726862 0.006850 6 1 0 0.125507 -2.519017 -0.046980 7 1 0 -1.203674 -1.841085 0.934203 8 1 0 -1.272094 -1.793251 -0.879582 9 6 0 2.098676 -0.204732 0.016230 10 1 0 2.495266 -0.453289 1.006211 11 1 0 2.457481 -0.896869 -0.753942 12 1 0 2.408643 0.807612 -0.270640 13 16 0 0.294444 -0.180552 0.002695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096367 0.000000 3 H 1.095094 1.807800 0.000000 4 H 1.096687 1.768954 1.806382 0.000000 5 C 3.112259 3.931202 3.617839 3.134760 0.000000 6 H 3.970855 4.674831 4.462520 4.139478 1.097149 7 H 3.419940 4.157500 4.103220 3.115143 1.095541 8 H 3.358847 4.346921 3.558623 3.345308 1.095582 9 C 3.131930 3.174246 3.644927 3.937753 3.125988 10 H 3.744739 3.616937 4.455340 4.391322 3.521149 11 H 3.883430 4.097557 4.196492 4.699787 3.287948 12 H 3.072706 2.858671 3.429254 4.043422 3.967885 13 S 1.803043 2.377059 2.439787 2.367225 1.802442 6 7 8 9 10 6 H 0.000000 7 H 1.785787 0.000000 8 H 1.781362 1.815705 0.000000 9 C 3.041924 3.798136 3.832488 0.000000 10 H 3.315449 3.951369 4.420940 1.095046 0.000000 11 H 2.927331 4.140705 3.837841 1.095883 1.815579 12 H 4.040939 4.638542 4.547870 1.096911 1.796586 13 S 2.345086 2.422691 2.415213 1.804445 2.434142 11 12 13 11 H 0.000000 12 H 1.772349 0.000000 13 S 2.400904 2.349684 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8363692 5.7759949 3.0797792 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1478554933 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.20D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.002885 0.000392 -0.000497 Rot= 0.999998 0.001024 0.001190 0.001530 Ang= 0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.638234287 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006830316 0.012680977 0.001961984 2 1 -0.000274761 -0.002904762 -0.001933883 3 1 0.002141840 -0.003566056 0.002464771 4 1 0.002630999 -0.001171334 -0.001878485 5 6 -0.005220716 -0.013413578 -0.000673362 6 1 -0.001060353 0.002623217 0.000212440 7 1 0.002328875 0.002963025 -0.002514940 8 1 0.002346132 0.002581207 0.002481488 9 6 0.014492135 0.001516995 -0.002243317 10 1 -0.004104726 0.000241771 -0.002495633 11 1 -0.002917102 0.001141632 0.002440292 12 1 -0.001818769 -0.002066801 0.001110501 13 16 -0.001713238 -0.000626294 0.001068144 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492135 RMS 0.004480276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630791 RMS 0.002391249 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.99D-03 DEPred=-5.83D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7338D-01 Trust test= 1.54D+00 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02352 0.02355 0.02355 0.02355 0.08097 Eigenvalues --- 0.08122 0.08146 0.08773 0.08832 0.08840 Eigenvalues --- 0.14102 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16296 0.24962 Eigenvalues --- 0.24999 0.28272 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.40709 0.42649 0.42655 RFO step: Lambda=-1.19080520D-03 EMin= 2.35206341D-02 Quartic linear search produced a step of 0.17495. Iteration 1 RMS(Cart)= 0.01094456 RMS(Int)= 0.00023511 Iteration 2 RMS(Cart)= 0.00019262 RMS(Int)= 0.00014724 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07183 -0.00307 0.00350 -0.00930 -0.00579 2.06604 R2 2.06943 -0.00381 0.00282 -0.01115 -0.00833 2.06110 R3 2.07244 -0.00302 0.00344 -0.00905 -0.00561 2.06683 R4 3.40726 0.00552 0.02360 0.01262 0.03623 3.44348 R5 2.07331 -0.00264 0.00382 -0.00813 -0.00431 2.06900 R6 2.07027 -0.00365 0.00294 -0.01071 -0.00776 2.06251 R7 2.07035 -0.00354 0.00297 -0.01036 -0.00739 2.06296 R8 3.40612 0.00532 0.02361 0.01202 0.03562 3.44174 R9 2.06934 -0.00380 0.00286 -0.01114 -0.00828 2.06106 R10 2.07092 -0.00339 0.00322 -0.01009 -0.00688 2.06404 R11 2.07286 -0.00271 0.00377 -0.00835 -0.00458 2.06828 R12 3.40991 0.00563 0.02357 0.01312 0.03668 3.44659 A1 1.94015 0.00207 0.00685 0.00938 0.01603 1.95618 A2 1.87681 0.00206 -0.00187 0.01759 0.01540 1.89221 A3 1.87850 -0.00109 -0.00512 -0.00542 -0.01077 1.86772 A4 1.93744 0.00209 0.00677 0.00981 0.01637 1.95381 A5 1.96107 -0.00405 0.00018 -0.02652 -0.02654 1.93453 A6 1.86587 -0.00104 -0.00728 -0.00393 -0.01145 1.85442 A7 1.90348 0.00199 0.00178 0.01400 0.01558 1.91906 A8 1.89649 0.00195 0.00078 0.01478 0.01533 1.91182 A9 1.83868 -0.00026 -0.00940 0.00254 -0.00707 1.83162 A10 1.95343 0.00229 0.00889 0.00836 0.01695 1.97038 A11 1.93871 -0.00325 -0.00089 -0.02140 -0.02254 1.91617 A12 1.92887 -0.00269 -0.00168 -0.01726 -0.01920 1.90967 A13 1.95349 0.00223 0.00899 0.00821 0.01692 1.97041 A14 1.92152 0.00197 0.00445 0.01134 0.01557 1.93709 A15 1.95190 -0.00394 -0.00056 -0.02594 -0.02674 1.92516 A16 1.88238 0.00200 -0.00092 0.01675 0.01555 1.89793 A17 1.90770 -0.00185 -0.00306 -0.01117 -0.01450 1.89320 A18 1.84234 -0.00036 -0.00944 0.00188 -0.00780 1.83454 A19 2.08315 0.00094 -0.00025 0.00368 0.00341 2.08656 A20 2.10302 -0.00077 0.00020 -0.00309 -0.00291 2.10012 A21 2.09698 -0.00017 0.00005 -0.00067 -0.00065 2.09634 D1 2.58183 0.00080 -0.00357 0.01405 0.01053 2.59236 D2 -0.56705 0.00057 -0.00472 0.00254 -0.00213 -0.56918 D3 -1.55972 0.00005 0.00165 0.00506 0.00671 -1.55301 D4 1.57459 -0.00017 0.00050 -0.00645 -0.00595 1.56863 D5 0.56988 -0.00054 0.00529 -0.00171 0.00353 0.57341 D6 -2.57899 -0.00077 0.00414 -0.01322 -0.00913 -2.58813 D7 3.07279 0.00000 -0.00095 -0.00352 -0.00447 3.06831 D8 -0.06155 0.00023 0.00019 0.00796 0.00817 -0.05337 D9 -1.15172 0.00054 -0.00501 0.00358 -0.00147 -1.15319 D10 1.99713 0.00077 -0.00386 0.01506 0.01118 2.00831 D11 1.02739 -0.00081 0.00460 -0.01373 -0.00911 1.01828 D12 -2.10695 -0.00058 0.00575 -0.00225 0.00353 -2.10341 D13 1.82678 0.00056 -0.00266 0.01296 0.01027 1.83705 D14 -1.32215 0.00033 -0.00382 0.00137 -0.00245 -1.32460 D15 -2.28324 -0.00069 0.00628 -0.00279 0.00347 -2.27977 D16 0.85101 -0.00091 0.00512 -0.01437 -0.00925 0.84176 D17 -0.26274 0.00057 -0.00173 0.01232 0.01061 -0.25212 D18 2.87151 0.00035 -0.00289 0.00074 -0.00210 2.86941 Item Value Threshold Converged? Maximum Force 0.005631 0.000015 NO RMS Force 0.002391 0.000010 NO Maximum Displacement 0.036228 0.000060 NO RMS Displacement 0.010933 0.000040 NO Predicted change in Energy=-7.229635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608748 1.401890 -0.022923 2 1 0 -0.002942 2.126561 0.527676 3 1 0 -0.796925 1.720233 -1.049005 4 1 0 -1.537467 1.236473 0.530550 5 6 0 -0.638669 -1.746033 0.006722 6 1 0 0.124617 -2.529024 -0.048526 7 1 0 -1.203571 -1.841443 0.935705 8 1 0 -1.271632 -1.789844 -0.881640 9 6 0 2.116859 -0.202163 0.013558 10 1 0 2.490284 -0.456381 1.006270 11 1 0 2.456625 -0.895766 -0.758759 12 1 0 2.414507 0.812388 -0.269271 13 16 0 0.293127 -0.181152 0.009644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.090687 1.811473 0.000000 4 H 1.093717 1.773988 1.810366 0.000000 5 C 3.148205 3.958855 3.626929 3.158730 0.000000 6 H 3.998821 4.692841 4.461657 4.156540 1.094867 7 H 3.433947 4.165700 4.097558 3.122372 1.091433 8 H 3.371050 4.351319 3.545984 3.350156 1.091672 9 C 3.162792 3.190742 3.648943 3.961194 3.158563 10 H 3.757181 3.621715 4.446071 4.394866 3.528831 11 H 3.900921 4.103517 4.184887 4.707604 3.299964 12 H 3.090027 2.864653 3.427165 4.054339 3.992941 13 S 1.822213 2.383601 2.433971 2.373200 1.821293 6 7 8 9 10 6 H 0.000000 7 H 1.790409 0.000000 8 H 1.786050 1.819351 0.000000 9 C 3.063848 3.816131 3.847594 0.000000 10 H 3.317352 3.945624 4.415239 1.090665 0.000000 11 H 2.934318 4.142770 3.835932 1.092245 1.819208 12 H 4.056767 4.645996 4.553485 1.094486 1.800700 13 S 2.354630 2.419558 2.414694 1.823858 2.428274 11 12 13 11 H 0.000000 12 H 1.777404 0.000000 13 S 2.404546 2.359061 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7405504 5.7000248 3.0323613 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.0336900339 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.24D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000644 -0.000645 0.005333 Rot= 1.000000 -0.000278 -0.000357 -0.000273 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.639240180 A.U. after 11 cycles NFock= 11 Conv=0.61D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002227799 0.003634685 0.001107325 2 1 0.000021383 -0.001304448 -0.001287513 3 1 0.000600149 -0.000962063 0.001094430 4 1 0.001052852 -0.000373303 -0.001351120 5 6 -0.000305349 -0.004698870 -0.001114181 6 1 -0.000895930 0.001327267 0.000212020 7 1 0.000591381 0.001204612 -0.001228854 8 1 0.000540934 0.000901638 0.001312776 9 6 0.004294654 0.001670758 -0.002345765 10 1 -0.001337508 -0.000147366 -0.001111957 11 1 -0.001012967 0.000188288 0.001439055 12 1 -0.000638737 -0.001252867 0.000902352 13 16 -0.000683063 -0.000188331 0.002371431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698870 RMS 0.001619712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584532 RMS 0.000869979 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.01D-03 DEPred=-7.23D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0654D-01 Trust test= 1.39D+00 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02355 0.02355 0.02355 0.08223 Eigenvalues --- 0.08345 0.08367 0.08834 0.08931 0.08947 Eigenvalues --- 0.10917 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16283 0.24897 Eigenvalues --- 0.24996 0.27863 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37262 Eigenvalues --- 0.39394 0.42650 0.42656 RFO step: Lambda=-1.24701986D-04 EMin= 2.21961464D-02 Quartic linear search produced a step of 0.47276. Iteration 1 RMS(Cart)= 0.00850599 RMS(Int)= 0.00014512 Iteration 2 RMS(Cart)= 0.00012607 RMS(Int)= 0.00010110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00150 -0.00274 -0.00212 -0.00486 2.06118 R2 2.06110 -0.00141 -0.00394 -0.00090 -0.00484 2.05626 R3 2.06683 -0.00152 -0.00265 -0.00225 -0.00490 2.06192 R4 3.44348 0.00115 0.01713 -0.00127 0.01585 3.45934 R5 2.06900 -0.00158 -0.00204 -0.00295 -0.00499 2.06401 R6 2.06251 -0.00146 -0.00367 -0.00125 -0.00492 2.05759 R7 2.06296 -0.00142 -0.00349 -0.00124 -0.00474 2.05823 R8 3.44174 0.00112 0.01684 -0.00115 0.01569 3.45743 R9 2.06106 -0.00144 -0.00391 -0.00101 -0.00492 2.05614 R10 2.06404 -0.00145 -0.00325 -0.00155 -0.00480 2.05924 R11 2.06828 -0.00157 -0.00217 -0.00280 -0.00497 2.06331 R12 3.44659 0.00130 0.01734 -0.00086 0.01649 3.46308 A1 1.95618 0.00047 0.00758 -0.00285 0.00454 1.96073 A2 1.89221 0.00114 0.00728 0.00728 0.01452 1.90673 A3 1.86772 -0.00076 -0.00509 -0.00358 -0.00879 1.85894 A4 1.95381 0.00034 0.00774 -0.00310 0.00449 1.95830 A5 1.93453 -0.00104 -0.01255 0.00072 -0.01198 1.92255 A6 1.85442 -0.00020 -0.00541 0.00186 -0.00364 1.85078 A7 1.91906 0.00076 0.00736 0.00241 0.00971 1.92877 A8 1.91182 0.00077 0.00725 0.00372 0.01092 1.92274 A9 1.83162 0.00012 -0.00334 0.00321 -0.00018 1.83144 A10 1.97038 0.00039 0.00801 -0.00505 0.00269 1.97307 A11 1.91617 -0.00132 -0.01066 -0.00388 -0.01471 1.90146 A12 1.90967 -0.00075 -0.00908 0.00021 -0.00902 1.90065 A13 1.97041 0.00037 0.00800 -0.00516 0.00258 1.97299 A14 1.93709 0.00052 0.00736 -0.00035 0.00691 1.94400 A15 1.92516 -0.00142 -0.01264 -0.00324 -0.01606 1.90910 A16 1.89793 0.00094 0.00735 0.00595 0.01327 1.91120 A17 1.89320 -0.00062 -0.00685 -0.00070 -0.00771 1.88549 A18 1.83454 0.00021 -0.00369 0.00426 0.00052 1.83506 A19 2.08656 0.00032 0.00161 0.00007 0.00153 2.08809 A20 2.10012 -0.00028 -0.00138 -0.00036 -0.00188 2.09824 A21 2.09634 -0.00005 -0.00031 -0.00012 -0.00057 2.09577 D1 2.59236 0.00068 0.00498 0.01595 0.02087 2.61323 D2 -0.56918 0.00023 -0.00101 -0.00829 -0.00936 -0.57854 D3 -1.55301 0.00014 0.00317 0.01057 0.01376 -1.53925 D4 1.56863 -0.00032 -0.00281 -0.01367 -0.01647 1.55217 D5 0.57341 -0.00018 0.00167 0.00839 0.01010 0.58352 D6 -2.58813 -0.00063 -0.00432 -0.01585 -0.02013 -2.60826 D7 3.06831 -0.00010 -0.00211 -0.00934 -0.01148 3.05683 D8 -0.05337 0.00036 0.00386 0.01485 0.01872 -0.03465 D9 -1.15319 0.00021 -0.00069 -0.00667 -0.00747 -1.16066 D10 2.00831 0.00066 0.00528 0.01752 0.02273 2.03104 D11 1.01828 -0.00070 -0.00431 -0.01550 -0.01973 0.99855 D12 -2.10341 -0.00024 0.00167 0.00869 0.01047 -2.09294 D13 1.83705 0.00057 0.00485 0.01754 0.02230 1.85935 D14 -1.32460 0.00012 -0.00116 -0.00684 -0.00804 -1.33264 D15 -2.27977 -0.00032 0.00164 0.00849 0.01020 -2.26957 D16 0.84176 -0.00078 -0.00437 -0.01588 -0.02014 0.82162 D17 -0.25212 0.00057 0.00502 0.01718 0.02214 -0.22998 D18 2.86941 0.00012 -0.00100 -0.00720 -0.00820 2.86121 Item Value Threshold Converged? Maximum Force 0.001585 0.000015 NO RMS Force 0.000870 0.000010 NO Maximum Displacement 0.030923 0.000060 NO RMS Displacement 0.008503 0.000040 NO Predicted change in Energy=-1.693332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614076 1.408388 -0.019553 2 1 0 -0.002166 2.129945 0.523231 3 1 0 -0.791928 1.709150 -1.050054 4 1 0 -1.543297 1.241236 0.527402 5 6 0 -0.639445 -1.755435 0.006874 6 1 0 0.124382 -2.534154 -0.048988 7 1 0 -1.205735 -1.842235 0.932794 8 1 0 -1.268549 -1.782141 -0.881831 9 6 0 2.125119 -0.198585 0.011011 10 1 0 2.491879 -0.460955 1.001227 11 1 0 2.449510 -0.894513 -0.762236 12 1 0 2.417689 0.816246 -0.265884 13 16 0 0.292682 -0.181209 0.026007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090731 0.000000 3 H 1.088127 1.809977 0.000000 4 H 1.091124 1.779018 1.808830 0.000000 5 C 3.164035 3.971010 3.625424 3.173001 0.000000 6 H 4.011211 4.700772 4.455040 4.167367 1.092225 7 H 3.438542 4.170675 4.088429 3.128272 1.088827 8 H 3.369173 4.345381 3.527687 3.346974 1.089166 9 C 3.175923 3.195272 3.643415 3.974547 3.172792 10 H 3.766084 3.627878 4.438524 4.405067 3.531232 11 H 3.903907 4.100059 4.167592 4.708195 3.297629 12 H 3.098856 2.864298 3.422549 4.061937 4.004249 13 S 1.830602 2.382351 2.430585 2.376040 1.829594 6 7 8 9 10 6 H 0.000000 7 H 1.792166 0.000000 8 H 1.788689 1.816706 0.000000 9 C 3.075943 3.826990 3.849909 0.000000 10 H 3.317551 3.947779 4.408203 1.088062 0.000000 11 H 2.933149 4.139096 3.824415 1.089705 1.816472 12 H 4.065892 4.651188 4.551852 1.091857 1.800644 13 S 2.360148 2.413818 2.413419 1.832581 2.421937 11 12 13 11 H 0.000000 12 H 1.781594 0.000000 13 S 2.404587 2.365539 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7019563 5.6694220 3.0127008 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6030442519 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000093 -0.000322 0.011535 Rot= 1.000000 -0.000230 -0.000340 -0.000393 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.639479239 A.U. after 11 cycles NFock= 11 Conv=0.91D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291856 -0.000692754 -0.001208359 2 1 0.000186126 -0.000053126 -0.000232362 3 1 -0.000233423 0.000433552 -0.000059890 4 1 -0.000032376 -0.000110623 -0.000256587 5 6 0.000919175 0.000217452 -0.001918516 6 1 -0.000168556 0.000059377 0.000119688 7 1 -0.000198273 0.000205575 0.000000360 8 1 -0.000319675 -0.000242311 0.000088603 9 6 -0.000613955 0.000514318 -0.002408721 10 1 -0.000041913 -0.000224572 0.000105303 11 1 0.000304317 -0.000157725 0.000182987 12 1 0.000092548 -0.000116121 0.000273004 13 16 -0.000185851 0.000166958 0.005314489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314489 RMS 0.001042332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719430 RMS 0.000374143 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.39D-04 DEPred=-1.69D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 1.4270D+00 2.5485D-01 Trust test= 1.41D+00 RLast= 8.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00927 0.02354 0.02355 0.02356 0.08233 Eigenvalues --- 0.08483 0.08486 0.08836 0.08965 0.08980 Eigenvalues --- 0.13980 0.15858 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16090 0.19116 0.24935 Eigenvalues --- 0.24974 0.27974 0.37096 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37235 Eigenvalues --- 0.42194 0.42653 0.42897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.66496709D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58067 -0.58067 Iteration 1 RMS(Cart)= 0.01996302 RMS(Int)= 0.00058500 Iteration 2 RMS(Cart)= 0.00074883 RMS(Int)= 0.00033423 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06118 -0.00005 -0.00282 -0.00282 -0.00564 2.05555 R2 2.05626 0.00021 -0.00281 -0.00234 -0.00515 2.05111 R3 2.06192 -0.00008 -0.00285 -0.00294 -0.00579 2.05613 R4 3.45934 -0.00043 0.00921 0.01161 0.02081 3.48015 R5 2.06401 -0.00017 -0.00290 -0.00301 -0.00591 2.05810 R6 2.05759 0.00009 -0.00286 -0.00275 -0.00560 2.05198 R7 2.05823 0.00012 -0.00275 -0.00249 -0.00524 2.05299 R8 3.45743 -0.00031 0.00911 0.01185 0.02095 3.47839 R9 2.05614 0.00014 -0.00286 -0.00266 -0.00552 2.05062 R10 2.05924 0.00006 -0.00279 -0.00261 -0.00540 2.05384 R11 2.06331 -0.00015 -0.00289 -0.00301 -0.00589 2.05742 R12 3.46308 -0.00024 0.00957 0.01252 0.02210 3.48517 A1 1.96073 -0.00025 0.00264 0.00231 0.00477 1.96550 A2 1.90673 0.00025 0.00843 0.01058 0.01898 1.92571 A3 1.85894 -0.00028 -0.00510 -0.00777 -0.01298 1.84596 A4 1.95830 -0.00026 0.00261 0.00252 0.00503 1.96333 A5 1.92255 0.00068 -0.00696 -0.00366 -0.01074 1.91181 A6 1.85078 -0.00014 -0.00211 -0.00491 -0.00709 1.84369 A7 1.92877 0.00004 0.00564 0.00655 0.01214 1.94091 A8 1.92274 -0.00008 0.00634 0.00738 0.01371 1.93645 A9 1.83144 0.00015 -0.00011 0.00002 -0.00011 1.83132 A10 1.97307 -0.00027 0.00156 0.00101 0.00228 1.97534 A11 1.90146 -0.00035 -0.00854 -0.01338 -0.02209 1.87937 A12 1.90065 0.00055 -0.00524 -0.00211 -0.00750 1.89314 A13 1.97299 -0.00026 0.00150 0.00097 0.00217 1.97516 A14 1.94400 -0.00006 0.00401 0.00453 0.00848 1.95247 A15 1.90910 -0.00035 -0.00933 -0.01484 -0.02434 1.88476 A16 1.91120 -0.00001 0.00770 0.00922 0.01690 1.92810 A17 1.88549 0.00048 -0.00448 -0.00125 -0.00588 1.87961 A18 1.83506 0.00025 0.00030 0.00102 0.00127 1.83633 A19 2.08809 0.00003 0.00089 0.00050 0.00005 2.08814 A20 2.09824 -0.00003 -0.00109 -0.00226 -0.00465 2.09359 A21 2.09577 -0.00005 -0.00033 -0.00149 -0.00313 2.09264 D1 2.61323 0.00056 0.01212 0.04079 0.05285 2.66609 D2 -0.57854 -0.00045 -0.00543 -0.03390 -0.03939 -0.61793 D3 -1.53925 0.00049 0.00799 0.03666 0.04468 -1.49456 D4 1.55217 -0.00053 -0.00956 -0.03803 -0.04756 1.50461 D5 0.58352 0.00047 0.00587 0.03465 0.04054 0.62405 D6 -2.60826 -0.00055 -0.01169 -0.04004 -0.05171 -2.65996 D7 3.05683 -0.00035 -0.00667 -0.03046 -0.03719 3.01964 D8 -0.03465 0.00067 0.01087 0.04415 0.05505 0.02039 D9 -1.16066 -0.00039 -0.00434 -0.02935 -0.03384 -1.19450 D10 2.03104 0.00062 0.01320 0.04525 0.05840 2.08944 D11 0.99855 -0.00060 -0.01146 -0.03803 -0.04942 0.94913 D12 -2.09294 0.00041 0.00608 0.03657 0.04282 -2.05012 D13 1.85935 0.00061 0.01295 0.04500 0.05776 1.91712 D14 -1.33264 -0.00040 -0.00467 -0.02996 -0.03462 -1.36727 D15 -2.26957 0.00038 0.00592 0.03617 0.04211 -2.22747 D16 0.82162 -0.00064 -0.01170 -0.03880 -0.05028 0.77134 D17 -0.22998 0.00072 0.01286 0.04670 0.05944 -0.17054 D18 2.86121 -0.00030 -0.00476 -0.02826 -0.03295 2.82826 Item Value Threshold Converged? Maximum Force 0.000719 0.000015 NO RMS Force 0.000374 0.000010 NO Maximum Displacement 0.094385 0.000060 NO RMS Displacement 0.019949 0.000040 NO Predicted change in Energy=-2.105346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620309 1.416177 -0.014969 2 1 0 -0.003355 2.139398 0.513721 3 1 0 -0.779818 1.684448 -1.054528 4 1 0 -1.553217 1.251964 0.520372 5 6 0 -0.640094 -1.766871 0.007722 6 1 0 0.125112 -2.539783 -0.048849 7 1 0 -1.215969 -1.850645 0.924479 8 1 0 -1.257306 -1.765138 -0.886314 9 6 0 2.134861 -0.194145 0.007352 10 1 0 2.504828 -0.469850 0.989514 11 1 0 2.431450 -0.890790 -0.772365 12 1 0 2.417972 0.822026 -0.262088 13 16 0 0.291910 -0.181051 0.075954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087748 0.000000 3 H 1.085402 1.808115 0.000000 4 H 1.088060 1.785961 1.807070 0.000000 5 C 3.183190 3.990039 3.613793 3.195304 0.000000 6 H 4.025719 4.714629 4.435585 4.185468 1.089097 7 H 3.451014 4.190418 4.074749 3.146938 1.085861 8 H 3.359430 4.333347 3.486536 3.342040 1.086395 9 C 3.191332 3.205277 3.626576 3.994539 3.189646 10 H 3.785837 3.650416 4.428093 4.433110 3.540722 11 H 3.899869 4.094427 4.125979 4.705330 3.287923 12 H 3.105678 2.863594 3.405524 4.070311 4.015838 13 S 1.841616 2.379771 2.430366 2.378137 1.840683 6 7 8 9 10 6 H 0.000000 7 H 1.794652 0.000000 8 H 1.792346 1.813283 0.000000 9 C 3.089380 3.848789 3.843625 0.000000 10 H 3.320522 3.969277 4.398881 1.085141 0.000000 11 H 2.926064 4.135731 3.792676 1.086847 1.812951 12 H 4.074855 4.664402 4.537702 1.088739 1.800832 13 S 2.367913 2.404421 2.415649 1.844274 2.411431 11 12 13 11 H 0.000000 12 H 1.787261 0.000000 13 S 2.408527 2.374989 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6508339 5.6294350 2.9897324 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.0341102592 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.26D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000227 -0.000248 0.034049 Rot= 1.000000 -0.000266 -0.000500 -0.000483 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.640041273 A.U. after 12 cycles NFock= 12 Conv=0.11D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003469674 -0.006192988 -0.005689897 2 1 0.000440229 0.001328320 0.001054378 3 1 -0.001306915 0.002213038 -0.001389267 4 1 -0.001300158 0.000143009 0.001072856 5 6 0.002393374 0.006332058 -0.004468107 6 1 0.000679145 -0.001485825 0.000044649 7 1 -0.001040000 -0.000758810 0.001436165 8 1 -0.001312725 -0.001791896 -0.001401814 9 6 -0.006675788 -0.000959516 -0.004085705 10 1 0.001222599 -0.000336679 0.001509531 11 1 0.002002964 -0.000432006 -0.001386636 12 1 0.001082497 0.001236931 -0.000460038 13 16 0.000345103 0.000704363 0.013763885 ------------------------------------------------------------------- Cartesian Forces: Max 0.013763885 RMS 0.003364492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263160 RMS 0.001479405 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 2 3 4 5 6 DE= -5.62D-04 DEPred=-2.11D-04 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4270D+00 6.2863D-01 Trust test= 2.67D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13488 0.00587 0.02354 0.02355 0.02360 Eigenvalues --- 0.08496 0.08613 0.08655 0.08927 0.09004 Eigenvalues --- 0.09023 0.15079 0.15806 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16166 0.24552 Eigenvalues --- 0.24771 0.26735 0.31085 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37459 0.42638 0.42654 RFO step: Lambda=-1.35646488D-01 EMin=-1.34879305D-01 I= 1 Eig= -1.35D-01 Dot1= 6.12D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.12D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.81D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05491328 RMS(Int)= 0.00520180 Iteration 2 RMS(Cart)= 0.00510276 RMS(Int)= 0.00316499 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00316497 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00316497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 0.00165 0.00000 0.06946 0.06946 2.12501 R2 2.05111 0.00207 0.00000 0.07775 0.07775 2.12886 R3 2.05613 0.00162 0.00000 0.06897 0.06897 2.12511 R4 3.48015 -0.00258 0.00000 -0.13455 -0.13455 3.34560 R5 2.05810 0.00153 0.00000 0.06855 0.06855 2.12665 R6 2.05198 0.00182 0.00000 0.07271 0.07271 2.12470 R7 2.05299 0.00190 0.00000 0.07334 0.07334 2.12633 R8 3.47839 -0.00218 0.00000 -0.12526 -0.12526 3.35312 R9 2.05062 0.00187 0.00000 0.07361 0.07361 2.12423 R10 2.05384 0.00182 0.00000 0.07239 0.07239 2.12623 R11 2.05742 0.00155 0.00000 0.06863 0.06863 2.12605 R12 3.48517 -0.00220 0.00000 -0.13095 -0.13095 3.35422 A1 1.96550 -0.00108 0.00000 -0.05754 -0.06470 1.90079 A2 1.92571 -0.00079 0.00000 -0.09431 -0.09441 1.83131 A3 1.84596 0.00008 0.00000 0.04125 0.03653 1.88249 A4 1.96333 -0.00103 0.00000 -0.05237 -0.05592 1.90741 A5 1.91181 0.00326 0.00000 0.17672 0.17082 2.08263 A6 1.84369 -0.00023 0.00000 0.00160 -0.00070 1.84298 A7 1.94091 -0.00078 0.00000 -0.07218 -0.07232 1.86859 A8 1.93645 -0.00123 0.00000 -0.08706 -0.08796 1.84848 A9 1.83132 0.00025 0.00000 0.00778 0.00721 1.83854 A10 1.97534 -0.00098 0.00000 -0.04726 -0.05581 1.91953 A11 1.87937 0.00042 0.00000 0.07613 0.07051 1.94988 A12 1.89314 0.00260 0.00000 0.13994 0.13425 2.02740 A13 1.97516 -0.00092 0.00000 -0.04463 -0.05249 1.92267 A14 1.95247 -0.00074 0.00000 -0.05646 -0.05720 1.89527 A15 1.88476 0.00051 0.00000 0.08324 0.07798 1.96274 A16 1.92810 -0.00133 0.00000 -0.10092 -0.10148 1.82662 A17 1.87961 0.00224 0.00000 0.12232 0.11725 1.99686 A18 1.83633 0.00054 0.00000 0.01484 0.01417 1.85050 A19 2.08814 -0.00043 0.00000 -0.02492 -0.02837 2.05977 A20 2.09359 0.00018 0.00000 0.00995 0.00569 2.09928 A21 2.09264 -0.00009 0.00000 -0.00509 -0.00898 2.08366 D1 2.66609 0.00085 0.00000 0.03489 0.03217 2.69826 D2 -0.61793 -0.00185 0.00000 -0.12660 -0.12896 -0.74689 D3 -1.49456 0.00140 0.00000 0.08767 0.08875 -1.40581 D4 1.50461 -0.00130 0.00000 -0.07382 -0.07239 1.43222 D5 0.62405 0.00182 0.00000 0.12235 0.12345 0.74750 D6 -2.65996 -0.00088 0.00000 -0.03914 -0.03769 -2.69765 D7 3.01964 -0.00101 0.00000 -0.06752 -0.06635 2.95330 D8 0.02039 0.00166 0.00000 0.09264 0.09207 0.11247 D9 -1.19450 -0.00159 0.00000 -0.11048 -0.11257 -1.30707 D10 2.08944 0.00109 0.00000 0.04968 0.04585 2.13529 D11 0.94913 -0.00098 0.00000 -0.03856 -0.03503 0.91410 D12 -2.05012 0.00169 0.00000 0.12160 0.12339 -1.92673 D13 1.91712 0.00121 0.00000 0.05918 0.05734 1.97446 D14 -1.36727 -0.00152 0.00000 -0.10435 -0.10755 -1.47482 D15 -2.22747 0.00173 0.00000 0.12621 0.12948 -2.09798 D16 0.77134 -0.00101 0.00000 -0.03732 -0.03541 0.73592 D17 -0.17054 0.00153 0.00000 0.07562 0.07623 -0.09431 D18 2.82826 -0.00120 0.00000 -0.08791 -0.08867 2.73960 Item Value Threshold Converged? Maximum Force 0.003263 0.000015 NO RMS Force 0.001479 0.000010 NO Maximum Displacement 0.156494 0.000060 NO RMS Displacement 0.054589 0.000040 NO Predicted change in Energy=-3.021779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575220 1.353810 -0.041040 2 1 0 -0.007153 2.147409 0.517543 3 1 0 -0.804125 1.730194 -1.077880 4 1 0 -1.536239 1.229620 0.529617 5 6 0 -0.628125 -1.684058 0.009823 6 1 0 0.143370 -2.502136 -0.035016 7 1 0 -1.258501 -1.874669 0.921105 8 1 0 -1.251976 -1.797113 -0.919756 9 6 0 2.064552 -0.221483 0.022165 10 1 0 2.561373 -0.472930 0.998655 11 1 0 2.452912 -0.891211 -0.794296 12 1 0 2.380143 0.813890 -0.284696 13 16 0 0.295055 -0.175584 0.153776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124507 0.000000 3 H 1.126543 1.831559 0.000000 4 H 1.124557 1.783420 1.835922 0.000000 5 C 3.038754 3.914527 3.587644 3.095865 0.000000 6 H 3.922336 4.684682 4.460709 4.131089 1.125374 7 H 3.437393 4.231530 4.146979 3.141180 1.124340 8 H 3.340427 4.378889 3.559139 3.367878 1.125207 9 C 3.074726 3.185751 3.639842 3.915214 3.064276 10 H 3.775733 3.700671 4.526845 4.461961 3.552114 11 H 3.844099 4.123839 4.190522 4.707865 3.281463 12 H 3.014142 2.849744 3.407098 4.021689 3.921244 13 S 1.770417 2.370644 2.521341 2.338695 1.774395 6 7 8 9 10 6 H 0.000000 7 H 1.809178 0.000000 8 H 1.796333 1.842506 0.000000 9 C 2.982547 3.818874 3.790671 0.000000 10 H 3.321580 4.069683 4.469384 1.124095 0.000000 11 H 2.916431 4.205279 3.816097 1.125153 1.844288 12 H 4.007682 4.682097 4.518066 1.125059 1.826400 13 S 2.339123 2.426772 2.484982 1.774978 2.436890 11 12 13 11 H 0.000000 12 H 1.781111 0.000000 13 S 2.463191 2.349235 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9669678 5.8504391 3.1623065 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.0830241547 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.11D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.001409 0.005136 0.045555 Rot= 0.999991 0.002075 0.002091 0.002955 Ang= 0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.631696268 A.U. after 13 cycles NFock= 13 Conv=0.55D-09 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022406157 0.041010223 -0.002063312 2 1 -0.006183839 -0.015576306 -0.009641732 3 1 0.008209631 -0.014493117 0.015793033 4 1 0.015633776 -0.000798782 -0.010433633 5 6 -0.014649399 -0.044218713 -0.010758979 6 1 -0.011122585 0.014376520 0.002007154 7 1 0.012240427 0.009557372 -0.014763715 8 1 0.012348173 0.009342741 0.014667011 9 6 0.045675150 0.006451123 -0.018027024 10 1 -0.015281897 0.003322754 -0.015529081 11 1 -0.012554374 0.008626941 0.013831175 12 1 -0.006744463 -0.015545458 0.007226932 13 16 -0.005164444 -0.002055298 0.027692171 ------------------------------------------------------------------- Cartesian Forces: Max 0.045675150 RMS 0.017153791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021045739 RMS 0.009675229 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 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79128. Iteration 1 RMS(Cart)= 0.04239027 RMS(Int)= 0.00273579 Iteration 2 RMS(Cart)= 0.00319307 RMS(Int)= 0.00051147 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00051147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12501 -0.01891 -0.05497 0.00000 -0.05497 2.07004 R2 2.12886 -0.02105 -0.06152 0.00000 -0.06152 2.06734 R3 2.12511 -0.01857 -0.05457 0.00000 -0.05457 2.07053 R4 3.34560 0.01179 0.10646 0.00000 0.10646 3.45207 R5 2.12665 -0.01816 -0.05424 0.00000 -0.05424 2.07240 R6 2.12470 -0.02045 -0.05754 0.00000 -0.05754 2.06716 R7 2.12633 -0.01990 -0.05804 0.00000 -0.05804 2.06830 R8 3.35312 0.01064 0.09912 0.00000 0.09912 3.45224 R9 2.12423 -0.02099 -0.05825 0.00000 -0.05825 2.06598 R10 2.12623 -0.01951 -0.05728 0.00000 -0.05728 2.06895 R11 2.12605 -0.01817 -0.05431 0.00000 -0.05431 2.07174 R12 3.35422 0.01191 0.10362 0.00000 0.10362 3.45784 A1 1.90079 0.00678 0.05120 0.00000 0.05239 1.95319 A2 1.83131 0.00432 0.07470 0.00000 0.07480 1.90610 A3 1.88249 -0.00187 -0.02890 0.00000 -0.02823 1.85426 A4 1.90741 0.00530 0.04425 0.00000 0.04487 1.95229 A5 2.08263 -0.01290 -0.13517 0.00000 -0.13429 1.94834 A6 1.84298 0.00018 0.00056 0.00000 0.00092 1.84391 A7 1.86859 0.00396 0.05722 0.00000 0.05731 1.92590 A8 1.84848 0.00541 0.06960 0.00000 0.06980 1.91828 A9 1.83854 0.00096 -0.00571 0.00000 -0.00558 1.83296 A10 1.91953 0.00717 0.04416 0.00000 0.04558 1.96511 A11 1.94988 -0.00678 -0.05579 0.00000 -0.05500 1.89488 A12 2.02740 -0.00923 -0.10623 0.00000 -0.10541 1.92199 A13 1.92267 0.00666 0.04153 0.00000 0.04284 1.96551 A14 1.89527 0.00362 0.04526 0.00000 0.04543 1.94071 A15 1.96274 -0.00832 -0.06170 0.00000 -0.06095 1.90179 A16 1.82662 0.00555 0.08030 0.00000 0.08044 1.90705 A17 1.99686 -0.00683 -0.09278 0.00000 -0.09205 1.90482 A18 1.85050 0.00068 -0.01121 0.00000 -0.01107 1.83943 A19 2.05977 0.00256 0.02245 0.00000 0.02305 2.08282 A20 2.09928 -0.00291 -0.00450 0.00000 -0.00383 2.09546 A21 2.08366 -0.00131 0.00711 0.00000 0.00775 2.09141 D1 2.69826 0.00525 -0.02546 0.00000 -0.02499 2.67327 D2 -0.74689 -0.00102 0.10204 0.00000 0.10247 -0.64442 D3 -1.40581 0.00286 -0.07023 0.00000 -0.07044 -1.47625 D4 1.43222 -0.00341 0.05728 0.00000 0.05703 1.48925 D5 0.74750 0.00107 -0.09768 0.00000 -0.09788 0.64962 D6 -2.69765 -0.00520 0.02982 0.00000 0.02959 -2.66806 D7 2.95330 -0.00258 0.05250 0.00000 0.05232 3.00561 D8 0.11247 0.00393 -0.07286 0.00000 -0.07277 0.03970 D9 -1.30707 -0.00070 0.08908 0.00000 0.08947 -1.21760 D10 2.13529 0.00581 -0.03628 0.00000 -0.03561 2.09968 D11 0.91410 -0.00485 0.02772 0.00000 0.02710 0.94120 D12 -1.92673 0.00165 -0.09764 0.00000 -0.09799 -2.02472 D13 1.97446 0.00470 -0.04537 0.00000 -0.04504 1.92942 D14 -1.47482 -0.00099 0.08510 0.00000 0.08568 -1.38914 D15 -2.09798 0.00087 -0.10246 0.00000 -0.10305 -2.20103 D16 0.73592 -0.00482 0.02802 0.00000 0.02767 0.76360 D17 -0.09431 0.00447 -0.06032 0.00000 -0.06042 -0.15473 D18 2.73960 -0.00122 0.07016 0.00000 0.07030 2.80990 Item Value Threshold Converged? Maximum Force 0.021046 0.000015 NO RMS Force 0.009675 0.000010 NO Maximum Displacement 0.124267 0.000060 NO RMS Displacement 0.043022 0.000040 NO Predicted change in Energy=-5.229398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611200 1.403427 -0.020410 2 1 0 -0.004235 2.141601 0.514977 3 1 0 -0.785363 1.695094 -1.060318 4 1 0 -1.550190 1.246997 0.522117 5 6 0 -0.637685 -1.749817 0.008139 6 1 0 0.129005 -2.532077 -0.046079 7 1 0 -1.225366 -1.856123 0.924616 8 1 0 -1.257411 -1.772182 -0.893726 9 6 0 2.120632 -0.199744 0.010154 10 1 0 2.517621 -0.470739 0.992093 11 1 0 2.436973 -0.891413 -0.777375 12 1 0 2.410498 0.820667 -0.266716 13 16 0 0.292784 -0.179953 0.092528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095420 0.000000 3 H 1.093989 1.814134 0.000000 4 H 1.095678 1.786154 1.813795 0.000000 5 C 3.153485 3.975083 3.609823 3.174545 0.000000 6 H 4.004592 4.709119 4.442265 4.174200 1.096669 7 H 3.448905 4.200091 4.092030 3.145929 1.093893 8 H 3.356302 4.344260 3.503225 3.347503 1.094496 9 C 3.167648 3.201843 3.630582 3.978706 3.164023 10 H 3.785126 3.662201 4.451171 4.440561 3.544032 11 H 3.889813 4.102297 4.141681 4.707329 3.287462 12 H 3.087221 2.861267 3.407045 4.060920 3.996793 13 S 1.826755 2.378297 2.450970 2.370081 1.826847 6 7 8 9 10 6 H 0.000000 7 H 1.798189 0.000000 8 H 1.793905 1.820561 0.000000 9 C 3.067493 3.843896 3.834153 0.000000 10 H 3.321506 3.991716 4.415986 1.093272 0.000000 11 H 2.924600 4.152128 3.799705 1.094843 1.820574 12 H 4.061377 4.669474 4.535368 1.096320 1.806600 13 S 2.361890 2.409709 2.431254 1.829810 2.417370 11 12 13 11 H 0.000000 12 H 1.786810 0.000000 13 S 2.420837 2.369601 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7144954 5.6731236 3.0235278 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6199550775 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.23D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000429 0.001055 0.009695 Rot= 1.000000 0.000423 0.000410 0.000595 Ang= 0.10 deg. B after Tr= -0.001108 -0.003937 -0.035872 Rot= 0.999994 -0.001651 -0.001681 -0.002359 Ang= -0.38 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.640675461 A.U. after 10 cycles NFock= 10 Conv=0.56D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459291 0.002911146 -0.005191138 2 1 -0.001367950 -0.002407575 -0.001401199 3 1 0.000636061 -0.001223936 0.002962755 4 1 0.002632300 0.000096164 -0.001501726 5 6 -0.001037377 -0.003416553 -0.005755419 6 1 -0.002108257 0.002087535 0.000497977 7 1 0.001933078 0.001229380 -0.002524461 8 1 0.001925316 0.000263318 0.002437598 9 6 0.003566530 0.000411215 -0.006691665 10 1 -0.002175034 0.000633817 -0.002680711 11 1 -0.001019517 0.001949499 0.002173758 12 1 -0.000628981 -0.002704071 0.001160476 13 16 -0.000896877 0.000170063 0.016513756 ------------------------------------------------------------------- Cartesian Forces: Max 0.016513756 RMS 0.003600086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354439 RMS 0.001722733 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 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02079 0.02352 0.02354 0.02356 0.06977 Eigenvalues --- 0.08345 0.08422 0.08786 0.08872 0.08944 Eigenvalues --- 0.09594 0.15053 0.15715 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16078 0.24515 Eigenvalues --- 0.24651 0.27231 0.36105 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39331 0.42649 0.42655 RFO step: Lambda=-2.32507141D-02 EMin=-2.07939388D-02 Quartic linear search produced a step of -0.00231. Iteration 1 RMS(Cart)= 0.06852487 RMS(Int)= 0.02839407 Iteration 2 RMS(Cart)= 0.02979795 RMS(Int)= 0.00816571 Iteration 3 RMS(Cart)= 0.00064809 RMS(Int)= 0.00815515 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00815515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 -0.00307 -0.00003 -0.00564 -0.00567 2.06437 R2 2.06734 -0.00324 -0.00004 -0.00570 -0.00574 2.06160 R3 2.07053 -0.00301 -0.00003 -0.00535 -0.00539 2.06514 R4 3.45207 -0.00044 0.00006 0.00949 0.00955 3.46162 R5 2.07240 -0.00299 -0.00003 -0.00317 -0.00320 2.06920 R6 2.06716 -0.00327 -0.00003 -0.00880 -0.00884 2.05832 R7 2.06830 -0.00310 -0.00004 -0.00563 -0.00567 2.06263 R8 3.45224 -0.00026 0.00006 0.01588 0.01594 3.46818 R9 2.06598 -0.00335 -0.00004 -0.00972 -0.00976 2.05623 R10 2.06895 -0.00309 -0.00003 -0.00569 -0.00572 2.06323 R11 2.07174 -0.00298 -0.00003 -0.00350 -0.00353 2.06821 R12 3.45784 0.00001 0.00006 0.01905 0.01912 3.47696 A1 1.95319 0.00049 0.00003 0.00524 0.00543 1.95861 A2 1.90610 0.00042 0.00005 0.00840 0.00752 1.91362 A3 1.85426 -0.00058 -0.00002 -0.02964 -0.02989 1.82437 A4 1.95229 0.00033 0.00003 0.00680 0.00713 1.95942 A5 1.94834 -0.00041 -0.00008 0.04434 0.04447 1.99281 A6 1.84391 -0.00033 0.00000 -0.03942 -0.03958 1.80433 A7 1.92590 0.00036 0.00003 0.00780 0.00729 1.93319 A8 1.91828 0.00025 0.00004 0.00068 0.00023 1.91851 A9 1.83296 0.00035 0.00000 0.00277 0.00230 1.83526 A10 1.96511 0.00059 0.00002 0.00892 0.00952 1.97463 A11 1.89488 -0.00146 -0.00004 -0.06685 -0.06678 1.82810 A12 1.92199 -0.00014 -0.00007 0.04584 0.04582 1.96781 A13 1.96551 0.00056 0.00002 0.00978 0.01052 1.97603 A14 1.94071 0.00029 0.00003 0.00848 0.00814 1.94884 A15 1.90179 -0.00170 -0.00004 -0.07879 -0.07860 1.82319 A16 1.90705 0.00020 0.00005 -0.00215 -0.00294 1.90412 A17 1.90482 0.00010 -0.00006 0.04977 0.04966 1.95448 A18 1.83943 0.00053 -0.00001 0.01390 0.01332 1.85276 A19 2.08282 0.00017 0.00001 -0.01973 -0.05335 2.02947 A20 2.09546 -0.00042 0.00000 -0.02620 -0.05902 2.03644 A21 2.09141 -0.00028 0.00000 -0.02542 -0.05834 2.03307 D1 2.67327 0.00176 -0.00002 0.22071 0.21911 2.89238 D2 -0.64442 -0.00172 0.00006 -0.24288 -0.24027 -0.88469 D3 -1.47625 0.00175 -0.00004 0.23418 0.23213 -1.24412 D4 1.48925 -0.00174 0.00004 -0.22942 -0.22725 1.26200 D5 0.64962 0.00170 -0.00006 0.24274 0.24007 0.88969 D6 -2.66806 -0.00178 0.00002 -0.22085 -0.21931 -2.88738 D7 3.00561 -0.00135 0.00003 -0.18928 -0.18731 2.81831 D8 0.03970 0.00214 -0.00004 0.27331 0.27125 0.31095 D9 -1.21760 -0.00146 0.00005 -0.21105 -0.20855 -1.42614 D10 2.09968 0.00203 -0.00002 0.25153 0.25001 2.34968 D11 0.94120 -0.00177 0.00002 -0.21463 -0.21307 0.72812 D12 -2.02472 0.00171 -0.00006 0.24795 0.24548 -1.77923 D13 1.92942 0.00195 -0.00003 0.25112 0.24885 2.17826 D14 -1.38914 -0.00150 0.00005 -0.21419 -0.21098 -1.60013 D15 -2.20103 0.00162 -0.00006 0.24450 0.24110 -1.95993 D16 0.76360 -0.00183 0.00002 -0.22081 -0.21873 0.54487 D17 -0.15473 0.00218 -0.00004 0.27369 0.27114 0.11641 D18 2.80990 -0.00127 0.00004 -0.19162 -0.18869 2.62120 Item Value Threshold Converged? Maximum Force 0.003354 0.000015 NO RMS Force 0.001723 0.000010 NO Maximum Displacement 0.479651 0.000060 NO RMS Displacement 0.090240 0.000040 NO Predicted change in Energy=-1.738801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598224 1.382658 -0.017934 2 1 0 -0.009738 2.156155 0.480833 3 1 0 -0.728044 1.584939 -1.082080 4 1 0 -1.552738 1.256669 0.499078 5 6 0 -0.625519 -1.731704 0.009933 6 1 0 0.142265 -2.510630 -0.042531 7 1 0 -1.260665 -1.873766 0.883319 8 1 0 -1.185282 -1.697544 -0.926477 9 6 0 2.097502 -0.198523 0.001442 10 1 0 2.550827 -0.494172 0.945405 11 1 0 2.348112 -0.867178 -0.824486 12 1 0 2.367252 0.826085 -0.272851 13 16 0 0.290318 -0.177250 0.346348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092420 0.000000 3 H 1.090953 1.812442 0.000000 4 H 1.092827 1.786129 1.813268 0.000000 5 C 3.114606 3.964388 3.493297 3.166917 0.000000 6 H 3.963158 4.698499 4.314138 4.166403 1.094976 7 H 3.443164 4.238758 4.013616 3.167423 1.089217 8 H 3.264619 4.267718 3.317827 3.300698 1.091497 9 C 3.125292 3.196058 3.512616 3.960995 3.124990 10 H 3.790387 3.714371 4.379999 4.483737 3.534935 11 H 3.793835 4.050167 3.942331 4.634563 3.207202 12 H 3.028003 2.826164 3.288095 4.018407 3.947015 13 S 1.831808 2.356459 2.486519 2.340150 1.835281 6 7 8 9 10 6 H 0.000000 7 H 1.797500 0.000000 8 H 1.790209 1.819917 0.000000 9 C 3.028320 3.855052 3.726227 0.000000 10 H 3.292915 4.053961 4.348627 1.088108 0.000000 11 H 2.859746 4.117412 3.631085 1.091816 1.820094 12 H 4.017123 4.667729 4.406407 1.094451 1.805804 13 S 2.370191 2.360518 2.471593 1.839926 2.359918 11 12 13 11 H 0.000000 12 H 1.780957 0.000000 13 S 2.466044 2.388251 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7074365 5.6760145 3.1023502 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.8678364096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.00D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.001326 0.001396 0.167254 Rot= 1.000000 -0.000031 -0.000802 -0.000066 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.655571878 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002058959 -0.005386839 -0.009463157 2 1 -0.000876623 -0.000270299 -0.000780036 3 1 0.000128102 -0.000620106 0.000556314 4 1 0.000171056 0.001628998 -0.001375845 5 6 0.005181006 0.002710638 -0.011579174 6 1 -0.002014958 0.000644268 0.001402832 7 1 -0.001105582 -0.000875089 -0.001332289 8 1 0.000325752 0.000774388 0.000713293 9 6 -0.005448015 0.002742715 -0.013995240 10 1 0.001772895 -0.000501033 -0.001179813 11 1 -0.000898163 -0.000226248 0.001065551 12 1 0.000576506 -0.001479869 0.002108037 13 16 0.000129065 0.000858477 0.033859528 ------------------------------------------------------------------- Cartesian Forces: Max 0.033859528 RMS 0.006608600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005780872 RMS 0.003114979 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= -1.49D-02 DEPred=-1.74D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-01 DXNew= 1.4270D+00 2.9849D+00 Trust test= 8.57D-01 RLast= 9.95D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01195 0.02352 0.02354 0.02359 0.06938 Eigenvalues --- 0.08170 0.08354 0.08864 0.09035 0.09116 Eigenvalues --- 0.09233 0.14534 0.15727 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16065 0.21139 Eigenvalues --- 0.21188 0.27108 0.36204 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39390 0.42649 0.42654 RFO step: Lambda=-2.72326725D-02 EMin=-1.19512455D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10558451 RMS(Int)= 0.03329594 Iteration 2 RMS(Cart)= 0.04681213 RMS(Int)= 0.01133672 Iteration 3 RMS(Cart)= 0.00125282 RMS(Int)= 0.01131037 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.01131037 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01131037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00102 0.00000 -0.00076 -0.00076 2.06361 R2 2.06160 -0.00067 0.00000 0.00312 0.00312 2.06473 R3 2.06514 -0.00099 0.00000 -0.00057 -0.00057 2.06457 R4 3.46162 -0.00248 0.00000 -0.02619 -0.02619 3.43543 R5 2.06920 -0.00194 0.00000 -0.00461 -0.00461 2.06459 R6 2.05832 -0.00031 0.00000 0.00185 0.00185 2.06017 R7 2.06263 -0.00075 0.00000 0.00183 0.00183 2.06446 R8 3.46818 -0.00197 0.00000 -0.01765 -0.01765 3.45053 R9 2.05623 -0.00015 0.00000 0.00237 0.00237 2.05859 R10 2.06323 -0.00087 0.00000 0.00080 0.00080 2.06403 R11 2.06821 -0.00177 0.00000 -0.00386 -0.00386 2.06436 R12 3.47696 -0.00168 0.00000 -0.01464 -0.01464 3.46232 A1 1.95861 -0.00021 0.00000 -0.01170 -0.01169 1.94692 A2 1.91362 -0.00075 0.00000 -0.00277 -0.00277 1.91085 A3 1.82437 0.00091 0.00000 -0.00582 -0.00581 1.81855 A4 1.95942 -0.00106 0.00000 -0.01673 -0.01693 1.94249 A5 1.99281 -0.00155 0.00000 0.02747 0.02738 2.02019 A6 1.80433 0.00298 0.00000 0.01171 0.01159 1.81592 A7 1.93319 -0.00118 0.00000 -0.01120 -0.01117 1.92203 A8 1.91851 0.00048 0.00000 -0.00091 -0.00138 1.91713 A9 1.83526 0.00132 0.00000 0.02123 0.02098 1.85624 A10 1.97463 -0.00107 0.00000 -0.01905 -0.01899 1.95564 A11 1.82810 0.00239 0.00000 -0.01005 -0.01000 1.81810 A12 1.96781 -0.00176 0.00000 0.02246 0.02226 1.99007 A13 1.97603 -0.00128 0.00000 -0.02015 -0.02009 1.95593 A14 1.94884 -0.00161 0.00000 -0.01683 -0.01678 1.93207 A15 1.82319 0.00292 0.00000 -0.01085 -0.01080 1.81239 A16 1.90412 0.00078 0.00000 0.00124 0.00061 1.90472 A17 1.95448 -0.00191 0.00000 0.02143 0.02114 1.97562 A18 1.85276 0.00123 0.00000 0.02820 0.02787 1.88063 A19 2.02947 -0.00200 0.00000 -0.09430 -0.13825 1.89122 A20 2.03644 -0.00197 0.00000 -0.09363 -0.13760 1.89884 A21 2.03307 -0.00184 0.00000 -0.09383 -0.13781 1.89526 D1 2.89238 0.00513 0.00000 0.23037 0.22401 3.11639 D2 -0.88469 -0.00435 0.00000 -0.23090 -0.22455 -1.10924 D3 -1.24412 0.00458 0.00000 0.22815 0.22172 -1.02240 D4 1.26200 -0.00490 0.00000 -0.23311 -0.22684 1.03515 D5 0.88969 0.00444 0.00000 0.23102 0.22475 1.11444 D6 -2.88738 -0.00504 0.00000 -0.23025 -0.22382 -3.11119 D7 2.81831 -0.00402 0.00000 -0.18601 -0.17943 2.63888 D8 0.31095 0.00549 0.00000 0.27427 0.26809 0.57904 D9 -1.42614 -0.00373 0.00000 -0.19381 -0.18742 -1.61356 D10 2.34968 0.00578 0.00000 0.26647 0.26010 2.60979 D11 0.72812 -0.00448 0.00000 -0.21084 -0.20468 0.52345 D12 -1.77923 0.00504 0.00000 0.24944 0.24284 -1.53639 D13 2.17826 0.00565 0.00000 0.26326 0.25696 2.43522 D14 -1.60013 -0.00391 0.00000 -0.19914 -0.19284 -1.79297 D15 -1.95993 0.00490 0.00000 0.24385 0.23727 -1.72266 D16 0.54487 -0.00466 0.00000 -0.21855 -0.21253 0.33234 D17 0.11641 0.00556 0.00000 0.27478 0.26876 0.38516 D18 2.62120 -0.00400 0.00000 -0.18762 -0.18104 2.44016 Item Value Threshold Converged? Maximum Force 0.005781 0.000015 NO RMS Force 0.003115 0.000010 NO Maximum Displacement 0.562628 0.000060 NO RMS Displacement 0.146315 0.000040 NO Predicted change in Energy=-2.392149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557654 1.298637 -0.001684 2 1 0 -0.005199 2.137102 0.427580 3 1 0 -0.617655 1.372711 -1.090124 4 1 0 -1.552073 1.248998 0.448069 5 6 0 -0.574110 -1.655870 0.024855 6 1 0 0.176843 -2.446846 -0.038873 7 1 0 -1.297832 -1.887859 0.806476 8 1 0 -1.051304 -1.518294 -0.948203 9 6 0 2.009651 -0.190332 0.005224 10 1 0 2.601904 -0.518459 0.858613 11 1 0 2.139980 -0.843737 -0.860257 12 1 0 2.270964 0.832472 -0.275754 13 16 0 0.292550 -0.172787 0.644078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092016 0.000000 3 H 1.092606 1.806328 0.000000 4 H 1.092525 1.783807 1.804017 0.000000 5 C 2.954672 3.856486 3.227596 3.094152 0.000000 6 H 3.817003 4.611214 4.040467 4.109200 1.092536 7 H 3.369679 4.244381 3.832890 3.167486 1.090194 8 H 3.012422 4.043394 2.926791 3.139785 1.092466 9 C 2.967850 3.107243 3.247404 3.866996 2.970524 10 H 3.744964 3.746302 4.211847 4.532987 3.475043 11 H 3.550231 3.891750 3.545424 4.441004 2.968042 12 H 2.879844 2.716184 3.049455 3.913186 3.791656 13 S 1.817951 2.339042 2.494894 2.337205 1.825944 6 7 8 9 10 6 H 0.000000 7 H 1.789343 0.000000 8 H 1.788137 1.810042 0.000000 9 C 2.907402 3.803031 3.470151 0.000000 10 H 3.225690 4.133511 4.196448 1.089359 0.000000 11 H 2.664308 3.960650 3.262983 1.092237 1.809335 12 H 3.898125 4.616029 4.125015 1.092411 1.794805 13 S 2.377215 2.344602 2.480260 1.832179 2.344916 11 12 13 11 H 0.000000 12 H 1.780021 0.000000 13 S 2.475116 2.402241 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8465801 5.7937239 3.4064239 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.2320039496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.52D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.001292 0.001913 0.205052 Rot= 0.999999 0.000035 -0.001023 -0.000918 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.674441853 A.U. after 12 cycles NFock= 12 Conv=0.66D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110094 -0.001122902 -0.000611824 2 1 -0.002012600 0.001779762 -0.001132726 3 1 0.002235200 -0.003655711 0.000855188 4 1 -0.000510697 0.002572192 -0.001318250 5 6 0.002631340 -0.000151411 -0.002500065 6 1 -0.001247064 -0.000732817 0.001589794 7 1 -0.001926226 -0.002309469 -0.002249672 8 1 0.001409221 0.003223207 0.000941778 9 6 -0.002555839 0.002184187 -0.005224340 10 1 0.003200577 -0.000642614 -0.002079508 11 1 -0.002818680 -0.000568435 0.001261722 12 1 0.000520999 -0.000083260 0.002079157 13 16 0.001183864 -0.000492729 0.008388746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008388746 RMS 0.002391723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008417651 RMS 0.003080540 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= -1.89D-02 DEPred=-2.39D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 2.4000D+00 2.9735D+00 Trust test= 7.89D-01 RLast= 9.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.02353 0.02355 0.02462 0.06918 Eigenvalues --- 0.07981 0.08166 0.08846 0.08983 0.09067 Eigenvalues --- 0.09493 0.15466 0.15955 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16023 0.16411 0.16489 Eigenvalues --- 0.17221 0.27106 0.36443 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37245 Eigenvalues --- 0.39606 0.42654 0.42665 RFO step: Lambda=-3.41023276D-03 EMin= 1.05443629D-02 Quartic linear search produced a step of 0.39896. Iteration 1 RMS(Cart)= 0.11657290 RMS(Int)= 0.01224188 Iteration 2 RMS(Cart)= 0.01435751 RMS(Int)= 0.00902658 Iteration 3 RMS(Cart)= 0.00010859 RMS(Int)= 0.00902633 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00902633 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00902633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 -0.00010 -0.00030 0.00114 0.00084 2.06445 R2 2.06473 -0.00122 0.00125 -0.00239 -0.00114 2.06358 R3 2.06457 -0.00019 -0.00023 0.00070 0.00047 2.06505 R4 3.43543 0.00063 -0.01045 0.00492 -0.00553 3.42990 R5 2.06459 -0.00042 -0.00184 0.00021 -0.00163 2.06296 R6 2.06017 0.00016 0.00074 0.00198 0.00272 2.06289 R7 2.06446 -0.00105 0.00073 -0.00195 -0.00121 2.06325 R8 3.45053 0.00032 -0.00704 0.00380 -0.00324 3.44730 R9 2.05859 0.00030 0.00094 0.00252 0.00347 2.06206 R10 2.06403 -0.00100 0.00032 -0.00179 -0.00148 2.06255 R11 2.06436 -0.00049 -0.00154 -0.00007 -0.00161 2.06275 R12 3.46232 -0.00018 -0.00584 0.00220 -0.00364 3.45868 A1 1.94692 0.00025 -0.00466 -0.00107 -0.00543 1.94150 A2 1.91085 -0.00224 -0.00111 -0.00715 -0.00953 1.90132 A3 1.81855 0.00533 -0.00232 0.04075 0.03807 1.85662 A4 1.94249 0.00025 -0.00675 0.00006 -0.00635 1.93614 A5 2.02019 -0.00842 0.01092 -0.06691 -0.05567 1.96452 A6 1.81592 0.00538 0.00462 0.03957 0.04386 1.85977 A7 1.92203 -0.00207 -0.00445 -0.00807 -0.01320 1.90883 A8 1.91713 0.00180 -0.00055 0.01144 0.01085 1.92799 A9 1.85624 0.00186 0.00837 0.01265 0.02072 1.87695 A10 1.95564 -0.00084 -0.00758 -0.00775 -0.01494 1.94070 A11 1.81810 0.00617 -0.00399 0.04731 0.04322 1.86132 A12 1.99007 -0.00670 0.00888 -0.05343 -0.04438 1.94569 A13 1.95593 -0.00120 -0.00802 -0.00904 -0.01670 1.93924 A14 1.93207 -0.00198 -0.00669 -0.00859 -0.01566 1.91640 A15 1.81239 0.00626 -0.00431 0.04817 0.04387 1.85627 A16 1.90472 0.00220 0.00024 0.01455 0.01460 1.91932 A17 1.97562 -0.00547 0.00843 -0.04387 -0.03537 1.94025 A18 1.88063 0.00025 0.01112 -0.00063 0.01022 1.89085 A19 1.89122 -0.00211 -0.05515 -0.01585 -0.10451 1.78672 A20 1.89884 -0.00290 -0.05490 -0.02164 -0.10962 1.78922 A21 1.89526 -0.00222 -0.05498 -0.01668 -0.10511 1.79015 D1 3.11639 0.00352 0.08937 0.02862 0.11189 -3.05490 D2 -1.10924 -0.00193 -0.08958 -0.01219 -0.09432 -1.20356 D3 -1.02240 0.00262 0.08846 0.01633 0.09802 -0.92438 D4 1.03515 -0.00284 -0.09050 -0.02449 -0.10819 0.92696 D5 1.11444 0.00179 0.08966 0.00498 0.08716 1.20160 D6 -3.11119 -0.00367 -0.08929 -0.03584 -0.11905 3.05294 D7 2.63888 -0.00264 -0.07158 -0.00147 -0.06672 2.57216 D8 0.57904 0.00323 0.10696 0.04243 0.14249 0.72154 D9 -1.61356 -0.00139 -0.07477 0.01626 -0.05146 -1.66502 D10 2.60979 0.00449 0.10377 0.06015 0.15775 2.76754 D11 0.52345 -0.00209 -0.08166 0.00810 -0.06712 0.45633 D12 -1.53639 0.00379 0.09688 0.05199 0.14209 -1.39430 D13 2.43522 0.00391 0.10251 0.05153 0.14757 2.58279 D14 -1.79297 -0.00149 -0.07694 0.01112 -0.05873 -1.85170 D15 -1.72266 0.00351 0.09466 0.04776 0.13542 -1.58724 D16 0.33234 -0.00189 -0.08479 0.00735 -0.07088 0.26145 D17 0.38516 0.00300 0.10722 0.03806 0.13842 0.52359 D18 2.44016 -0.00239 -0.07223 -0.00235 -0.06788 2.37228 Item Value Threshold Converged? Maximum Force 0.008418 0.000015 NO RMS Force 0.003081 0.000010 NO Maximum Displacement 0.383751 0.000060 NO RMS Displacement 0.125366 0.000040 NO Predicted change in Energy=-5.295696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525530 1.234880 0.024133 2 1 0 -0.012512 2.132608 0.376786 3 1 0 -0.504607 1.169639 -1.065717 4 1 0 -1.553406 1.245021 0.394978 5 6 0 -0.531667 -1.600651 0.048557 6 1 0 0.200026 -2.407760 -0.021798 7 1 0 -1.335564 -1.898676 0.724274 8 1 0 -0.920005 -1.350134 -0.940642 9 6 0 1.940517 -0.180159 0.013871 10 1 0 2.647862 -0.547370 0.759205 11 1 0 1.939860 -0.815147 -0.873859 12 1 0 2.192813 0.845486 -0.261629 13 16 0 0.298278 -0.172001 0.821841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092459 0.000000 3 H 1.092002 1.802854 0.000000 4 H 1.092775 1.778341 1.799803 0.000000 5 C 2.835644 3.783448 2.986109 3.043322 0.000000 6 H 3.714481 4.562782 3.792632 4.073210 1.091672 7 H 3.311423 4.257048 3.648165 3.168394 1.091633 8 H 2.787239 3.832577 2.556845 2.986622 1.091824 9 C 2.843208 3.048757 2.994344 3.792609 2.851438 10 H 3.713107 3.795538 4.026974 4.582137 3.424007 11 H 3.329736 3.750350 3.154616 4.249370 2.752510 12 H 2.760919 2.632055 2.833320 3.824253 3.674587 13 S 1.815024 2.367675 2.451019 2.370421 1.824231 6 7 8 9 10 6 H 0.000000 7 H 1.781523 0.000000 8 H 1.793688 1.801536 0.000000 9 C 2.827153 3.767052 3.234583 0.000000 10 H 3.172210 4.206534 4.032813 1.091194 0.000000 11 H 2.507877 3.802165 2.910240 1.091455 1.799964 12 H 3.822608 4.577321 3.869294 1.091558 1.785839 13 S 2.391652 2.379152 2.445109 1.830255 2.380203 11 12 13 11 H 0.000000 12 H 1.787879 0.000000 13 S 2.446185 2.407996 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9264876 5.8761652 3.6740557 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9455052443 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 3.96D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.002956 -0.000115 0.131787 Rot= 0.999998 -0.000174 -0.001536 -0.001029 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.679186248 A.U. after 12 cycles NFock= 12 Conv=0.73D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526720 0.004540245 0.003068188 2 1 -0.000878212 0.000414720 -0.000860791 3 1 0.001556207 -0.001990965 0.000824680 4 1 0.000054283 0.000649284 -0.000970541 5 6 -0.001835297 -0.004395619 0.002817012 6 1 -0.000505113 -0.000333939 0.001141735 7 1 -0.000860015 -0.000310336 -0.001667161 8 1 0.001388480 0.001446085 0.000526223 9 6 0.003322255 0.000986697 0.000717319 10 1 0.000809520 -0.000679274 -0.001539081 11 1 -0.001585905 0.000393767 0.000495961 12 1 0.000210140 0.000034994 0.001351669 13 16 0.001850377 -0.000755657 -0.005905212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005905212 RMS 0.001977143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004779120 RMS 0.001543845 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= -4.74D-03 DEPred=-5.30D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 4.0363D+00 1.5395D+00 Trust test= 8.96D-01 RLast= 5.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01986 0.02354 0.02355 0.04050 0.06748 Eigenvalues --- 0.08156 0.08244 0.08323 0.08782 0.08834 Eigenvalues --- 0.09661 0.12365 0.14303 0.14346 0.15795 Eigenvalues --- 0.15990 0.15999 0.16000 0.16001 0.16007 Eigenvalues --- 0.16032 0.27120 0.36387 0.37216 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.39422 0.42654 0.42661 RFO step: Lambda=-1.38878977D-03 EMin= 1.98638198D-02 Quartic linear search produced a step of -0.01333. Iteration 1 RMS(Cart)= 0.03177260 RMS(Int)= 0.00066372 Iteration 2 RMS(Cart)= 0.00067482 RMS(Int)= 0.00011666 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00035 -0.00001 -0.00262 -0.00263 2.06182 R2 2.06358 -0.00067 0.00002 -0.00322 -0.00321 2.06038 R3 2.06505 -0.00037 -0.00001 -0.00280 -0.00281 2.06224 R4 3.42990 0.00316 0.00007 0.01327 0.01334 3.44324 R5 2.06296 -0.00017 0.00002 -0.00320 -0.00318 2.05978 R6 2.06289 -0.00031 -0.00004 -0.00158 -0.00161 2.06128 R7 2.06325 -0.00064 0.00002 -0.00322 -0.00320 2.06005 R8 3.44730 0.00245 0.00004 0.01110 0.01115 3.45844 R9 2.06206 -0.00030 -0.00005 -0.00123 -0.00128 2.06078 R10 2.06255 -0.00063 0.00002 -0.00334 -0.00332 2.05923 R11 2.06275 -0.00026 0.00002 -0.00331 -0.00328 2.05946 R12 3.45868 0.00202 0.00005 0.01017 0.01022 3.46890 A1 1.94150 0.00037 0.00007 0.00025 0.00035 1.94184 A2 1.90132 -0.00071 0.00013 0.00362 0.00334 1.90466 A3 1.85662 0.00248 -0.00051 0.01877 0.01810 1.87471 A4 1.93614 0.00061 0.00008 0.00102 0.00122 1.93736 A5 1.96452 -0.00478 0.00074 -0.04457 -0.04376 1.92076 A6 1.85977 0.00222 -0.00058 0.02340 0.02269 1.88247 A7 1.90883 -0.00066 0.00018 -0.00075 -0.00073 1.90810 A8 1.92799 0.00107 -0.00014 0.00989 0.00968 1.93767 A9 1.87695 0.00040 -0.00028 0.00443 0.00404 1.88100 A10 1.94070 -0.00008 0.00020 -0.00371 -0.00336 1.93734 A11 1.86132 0.00275 -0.00058 0.02562 0.02505 1.88637 A12 1.94569 -0.00340 0.00059 -0.03453 -0.03390 1.91180 A13 1.93924 -0.00027 0.00022 -0.00454 -0.00414 1.93509 A14 1.91640 -0.00061 0.00021 -0.00290 -0.00275 1.91365 A15 1.85627 0.00279 -0.00058 0.02785 0.02732 1.88359 A16 1.91932 0.00115 -0.00019 0.01217 0.01186 1.93118 A17 1.94025 -0.00268 0.00047 -0.02999 -0.02949 1.91076 A18 1.89085 -0.00037 -0.00014 -0.00229 -0.00251 1.88834 A19 1.78672 0.00111 0.00139 0.00780 0.00935 1.79607 A20 1.78922 0.00026 0.00146 0.00114 0.00271 1.79194 A21 1.79015 0.00128 0.00140 0.00897 0.01053 1.80068 D1 -3.05490 -0.00035 -0.00149 -0.00164 -0.00292 -3.05782 D2 -1.20356 0.00142 0.00126 0.01054 0.01194 -1.19162 D3 -0.92438 -0.00111 -0.00131 -0.01572 -0.01695 -0.94134 D4 0.92696 0.00065 0.00144 -0.00354 -0.00210 0.92486 D5 1.20160 -0.00177 -0.00116 -0.02578 -0.02712 1.17448 D6 3.05294 0.00000 0.00159 -0.01360 -0.01226 3.04068 D7 2.57216 0.00103 0.00089 0.03739 0.03823 2.61039 D8 0.72154 0.00005 -0.00190 0.03125 0.02933 0.75086 D9 -1.66502 0.00186 0.00069 0.05178 0.05258 -1.61244 D10 2.76754 0.00088 -0.00210 0.04564 0.04368 2.81122 D11 0.45633 0.00152 0.00089 0.04329 0.04408 0.50041 D12 -1.39430 0.00054 -0.00189 0.03715 0.03518 -1.35912 D13 2.58279 0.00031 -0.00197 0.03725 0.03541 2.61821 D14 -1.85170 0.00195 0.00078 0.04854 0.04939 -1.80231 D15 -1.58724 0.00020 -0.00181 0.03197 0.03008 -1.55716 D16 0.26145 0.00184 0.00095 0.04326 0.04406 0.30551 D17 0.52359 -0.00027 -0.00185 0.02700 0.02521 0.54880 D18 2.37228 0.00137 0.00091 0.03830 0.03918 2.41146 Item Value Threshold Converged? Maximum Force 0.004779 0.000015 NO RMS Force 0.001544 0.000010 NO Maximum Displacement 0.075945 0.000060 NO RMS Displacement 0.031805 0.000040 NO Predicted change in Energy=-7.104359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531875 1.241845 0.032287 2 1 0 -0.027340 2.147839 0.371474 3 1 0 -0.486117 1.146534 -1.052881 4 1 0 -1.566063 1.256800 0.380345 5 6 0 -0.533488 -1.614427 0.060400 6 1 0 0.185795 -2.432317 0.018391 7 1 0 -1.367266 -1.899622 0.703268 8 1 0 -0.882637 -1.349108 -0.937638 9 6 0 1.949692 -0.171747 0.009971 10 1 0 2.673048 -0.573933 0.720062 11 1 0 1.911828 -0.780936 -0.892746 12 1 0 2.208311 0.858818 -0.232433 13 16 0 0.302176 -0.174008 0.819500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091068 0.000000 3 H 1.090305 1.800520 0.000000 4 H 1.091290 1.778116 1.797937 0.000000 5 C 2.856411 3.808885 2.977339 3.067984 0.000000 6 H 3.743622 4.598688 3.795690 4.099952 1.089989 7 H 3.319172 4.276380 3.624852 3.179119 1.090780 8 H 2.788696 3.830659 2.529573 2.999151 1.090129 9 C 2.856032 3.069173 2.966595 3.812934 2.872290 10 H 3.747215 3.849891 4.010444 4.630017 3.435062 11 H 3.304393 3.733142 3.080735 4.227157 2.753682 12 H 2.779462 2.650362 2.831229 3.844450 3.704073 13 S 1.822082 2.387527 2.423024 2.393823 1.830129 6 7 8 9 10 6 H 0.000000 7 H 1.778994 0.000000 8 H 1.796909 1.797360 0.000000 9 C 2.867330 3.803738 3.210332 0.000000 10 H 3.183137 4.252278 3.998971 1.090517 0.000000 11 H 2.556642 3.814600 2.851994 1.089698 1.795398 12 H 3.871054 4.611863 3.863446 1.089820 1.782135 13 S 2.399017 2.403807 2.423258 1.835662 2.406422 11 12 13 11 H 0.000000 12 H 1.792403 0.000000 13 S 2.427165 2.409699 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9013981 5.8375008 3.6334367 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4591487701 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.16D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000875 -0.001849 0.003384 Rot= 0.999999 0.000062 -0.001278 -0.000721 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.679886666 A.U. after 11 cycles NFock= 11 Conv=0.69D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873577 -0.000086872 -0.000913608 2 1 0.000564575 -0.000058310 0.000288963 3 1 -0.000066495 0.000664406 -0.000791421 4 1 -0.000204195 -0.000957295 0.000315668 5 6 -0.000462627 0.000628102 -0.000010827 6 1 0.000774415 -0.000551014 0.000643839 7 1 -0.000363906 0.001440872 0.000346751 8 1 0.000510027 -0.000924836 -0.001200631 9 6 -0.000940321 -0.000823021 -0.001051561 10 1 -0.001085349 -0.000992024 0.000602518 11 1 0.000429509 0.000753256 -0.001431245 12 1 0.000036208 0.000926429 0.000388656 13 16 0.001681736 -0.000019693 0.002812896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812896 RMS 0.000887198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074001 RMS 0.000841066 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -7.00D-04 DEPred=-7.10D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0363D+00 4.9617D-01 Trust test= 9.86D-01 RLast= 1.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.02354 0.02355 0.04072 0.07025 Eigenvalues --- 0.08429 0.08478 0.08646 0.08672 0.08715 Eigenvalues --- 0.09539 0.14397 0.14496 0.15639 0.15856 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.19721 0.28618 0.36450 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37383 Eigenvalues --- 0.39523 0.42646 0.42689 RFO step: Lambda=-5.95962239D-04 EMin= 1.11070364D-02 Quartic linear search produced a step of 0.01365. Iteration 1 RMS(Cart)= 0.03756689 RMS(Int)= 0.00089883 Iteration 2 RMS(Cart)= 0.00096000 RMS(Int)= 0.00003754 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 0.00030 -0.00004 0.00010 0.00007 2.06189 R2 2.06038 0.00073 -0.00004 0.00063 0.00058 2.06096 R3 2.06224 0.00028 -0.00004 -0.00001 -0.00005 2.06219 R4 3.44324 0.00040 0.00018 0.00740 0.00759 3.45082 R5 2.05978 0.00090 -0.00004 0.00166 0.00162 2.06140 R6 2.06128 0.00011 -0.00002 -0.00024 -0.00026 2.06101 R7 2.06005 0.00071 -0.00004 0.00065 0.00061 2.06065 R8 3.45844 -0.00058 0.00015 0.00459 0.00474 3.46318 R9 2.06078 0.00004 -0.00002 -0.00033 -0.00035 2.06043 R10 2.05923 0.00075 -0.00005 0.00075 0.00070 2.05994 R11 2.05946 0.00080 -0.00004 0.00129 0.00124 2.06070 R12 3.46890 -0.00074 0.00014 0.00393 0.00407 3.47297 A1 1.94184 -0.00015 0.00000 0.00010 0.00011 1.94195 A2 1.90466 0.00083 0.00005 0.00413 0.00416 1.90882 A3 1.87471 -0.00083 0.00025 0.00360 0.00384 1.87855 A4 1.93736 0.00013 0.00002 0.00227 0.00228 1.93964 A5 1.92076 0.00139 -0.00060 -0.01008 -0.01068 1.91008 A6 1.88247 -0.00145 0.00031 0.00008 0.00038 1.88284 A7 1.90810 0.00090 -0.00001 0.00319 0.00318 1.91128 A8 1.93767 -0.00032 0.00013 0.00235 0.00248 1.94014 A9 1.88100 -0.00074 0.00006 -0.00269 -0.00264 1.87836 A10 1.93734 0.00033 -0.00005 0.00208 0.00203 1.93937 A11 1.88637 -0.00191 0.00034 -0.00210 -0.00176 1.88460 A12 1.91180 0.00166 -0.00046 -0.00310 -0.00357 1.90823 A13 1.93509 0.00041 -0.00006 0.00232 0.00227 1.93736 A14 1.91365 0.00094 -0.00004 0.00304 0.00299 1.91664 A15 1.88359 -0.00207 0.00037 -0.00297 -0.00260 1.88098 A16 1.93118 -0.00041 0.00016 0.00227 0.00243 1.93361 A17 1.91076 0.00168 -0.00040 -0.00015 -0.00056 1.91021 A18 1.88834 -0.00061 -0.00003 -0.00483 -0.00487 1.88347 A19 1.79607 -0.00003 0.00013 -0.00913 -0.00916 1.78691 A20 1.79194 -0.00022 0.00004 -0.01374 -0.01382 1.77811 A21 1.80068 -0.00024 0.00014 -0.01034 -0.01034 1.79034 D1 -3.05782 -0.00012 -0.00004 0.00200 0.00193 -3.05588 D2 -1.19162 -0.00045 0.00016 -0.01609 -0.01589 -1.20751 D3 -0.94134 0.00001 -0.00023 -0.00159 -0.00186 -0.94319 D4 0.92486 -0.00032 -0.00003 -0.01967 -0.01968 0.90518 D5 1.17448 0.00010 -0.00037 -0.00479 -0.00519 1.16929 D6 3.04068 -0.00023 -0.00017 -0.02288 -0.02301 3.01767 D7 2.61039 0.00087 0.00052 0.04442 0.04496 2.65536 D8 0.75086 0.00118 0.00040 0.06520 0.06558 0.81645 D9 -1.61244 0.00051 0.00072 0.04561 0.04635 -1.56609 D10 2.81122 0.00082 0.00060 0.06639 0.06697 2.87819 D11 0.50041 0.00073 0.00060 0.04502 0.04563 0.54604 D12 -1.35912 0.00104 0.00048 0.06580 0.06626 -1.29286 D13 2.61821 0.00073 0.00048 0.06103 0.06148 2.67969 D14 -1.80231 0.00056 0.00067 0.04380 0.04451 -1.75780 D15 -1.55716 0.00097 0.00041 0.06196 0.06233 -1.49482 D16 0.30551 0.00079 0.00060 0.04473 0.04537 0.35088 D17 0.54880 0.00110 0.00034 0.06170 0.06201 0.61081 D18 2.41146 0.00092 0.00053 0.04447 0.04504 2.45651 Item Value Threshold Converged? Maximum Force 0.002074 0.000015 NO RMS Force 0.000841 0.000010 NO Maximum Displacement 0.107113 0.000060 NO RMS Displacement 0.037608 0.000040 NO Predicted change in Energy=-3.089961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531399 1.236671 0.035065 2 1 0 -0.035098 2.149309 0.368658 3 1 0 -0.470832 1.126831 -1.048312 4 1 0 -1.569229 1.245144 0.372250 5 6 0 -0.527010 -1.614153 0.070021 6 1 0 0.178966 -2.445726 0.075073 7 1 0 -1.392672 -1.867581 0.683132 8 1 0 -0.826969 -1.358588 -0.946736 9 6 0 1.943259 -0.166397 -0.000085 10 1 0 2.667066 -0.615749 0.680361 11 1 0 1.877875 -0.731651 -0.929853 12 1 0 2.215075 0.871269 -0.196311 13 16 0 0.307032 -0.173641 0.836738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091104 0.000000 3 H 1.090614 1.800869 0.000000 4 H 1.091263 1.780754 1.799575 0.000000 5 C 2.851042 3.807205 2.960881 3.058291 0.000000 6 H 3.750502 4.609378 3.800972 4.094756 1.090844 7 H 3.286055 4.251741 3.579690 3.133190 1.090642 8 H 2.790460 3.829186 2.512858 3.011660 1.090452 9 C 2.844955 3.067958 2.932414 3.803769 2.864113 10 H 3.752073 3.878711 3.983880 4.637247 3.401684 11 H 3.257294 3.693985 2.997401 4.181593 2.749915 12 H 2.780320 2.648746 2.829367 3.844997 3.710430 13 S 1.826097 2.394212 2.418618 2.397720 1.832637 6 7 8 9 10 6 H 0.000000 7 H 1.781582 0.000000 8 H 1.799408 1.798767 0.000000 9 C 2.883352 3.806474 3.160954 0.000000 10 H 3.147353 4.248360 3.925244 1.090331 0.000000 11 H 2.614234 3.819494 2.776602 1.090071 1.796954 12 H 3.901518 4.614169 3.845704 1.090477 1.784397 13 S 2.399772 2.404583 2.422982 1.837815 2.406174 11 12 13 11 H 0.000000 12 H 1.794754 0.000000 13 S 2.428943 2.408247 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8981851 5.8291019 3.6549818 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4443992882 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.14D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.001188 -0.000841 0.013302 Rot= 0.999999 0.000450 -0.001534 -0.000600 Ang= 0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.680412925 A.U. after 11 cycles NFock= 11 Conv=0.94D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586297 -0.001218709 -0.000429906 2 1 0.000504771 -0.000238317 0.000473338 3 1 -0.000469945 0.001088296 -0.000614526 4 1 -0.000141777 -0.000683429 0.000208222 5 6 0.000357453 0.001242143 0.000780294 6 1 0.000241299 -0.000214002 0.000624983 7 1 -0.000391971 0.001058974 0.000251883 8 1 0.000465106 -0.001142471 -0.000910601 9 6 -0.001619052 -0.000670244 0.000090249 10 1 -0.000612369 -0.000890617 0.000334335 11 1 0.000416010 0.000866238 -0.001164178 12 1 0.000253962 0.000362796 0.000591113 13 16 0.001582810 0.000439343 -0.000235206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619052 RMS 0.000738378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292080 RMS 0.000827647 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.26D-04 DEPred=-3.09D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.0363D+00 5.9200D-01 Trust test= 1.70D+00 RLast= 1.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.02355 0.02365 0.05362 0.06986 Eigenvalues --- 0.08492 0.08504 0.08613 0.08706 0.08728 Eigenvalues --- 0.11186 0.14188 0.14512 0.15711 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16093 Eigenvalues --- 0.20590 0.28803 0.36639 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37249 0.37371 Eigenvalues --- 0.39517 0.42517 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.17123467D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.14199 -3.14199 Iteration 1 RMS(Cart)= 0.13471033 RMS(Int)= 0.09849362 Iteration 2 RMS(Cart)= 0.12778335 RMS(Int)= 0.01183768 Iteration 3 RMS(Cart)= 0.01395624 RMS(Int)= 0.00031961 Iteration 4 RMS(Cart)= 0.00011502 RMS(Int)= 0.00030947 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06189 0.00018 0.00021 -0.00083 -0.00062 2.06127 R2 2.06096 0.00047 0.00183 0.00207 0.00390 2.06486 R3 2.06219 0.00019 -0.00016 -0.00094 -0.00110 2.06109 R4 3.45082 -0.00034 0.02383 0.00238 0.02622 3.47704 R5 2.06140 0.00032 0.00508 0.00030 0.00538 2.06677 R6 2.06101 0.00021 -0.00082 0.00127 0.00045 2.06146 R7 2.06065 0.00045 0.00192 0.00171 0.00362 2.06428 R8 3.46318 -0.00136 0.01489 -0.01111 0.00378 3.46696 R9 2.06043 0.00017 -0.00110 0.00140 0.00030 2.06073 R10 2.05994 0.00052 0.00221 0.00215 0.00436 2.06430 R11 2.06070 0.00030 0.00390 -0.00020 0.00369 2.06440 R12 3.47297 -0.00133 0.01278 -0.01279 -0.00001 3.47296 A1 1.94195 -0.00025 0.00033 -0.00864 -0.00838 1.93357 A2 1.90882 0.00066 0.01308 0.00811 0.02084 1.92966 A3 1.87855 -0.00129 0.01206 0.00172 0.01357 1.89212 A4 1.93964 -0.00029 0.00715 -0.00691 0.00013 1.93976 A5 1.91008 0.00229 -0.03356 -0.00269 -0.03634 1.87375 A6 1.88284 -0.00118 0.00118 0.00923 0.01019 1.89303 A7 1.91128 0.00057 0.00998 0.00140 0.01138 1.92266 A8 1.94014 -0.00046 0.00778 0.00027 0.00793 1.94807 A9 1.87836 -0.00062 -0.00829 -0.00684 -0.01519 1.86317 A10 1.93937 0.00010 0.00639 -0.00409 0.00227 1.94165 A11 1.88460 -0.00147 -0.00553 0.00729 0.00175 1.88635 A12 1.90823 0.00183 -0.01121 0.00210 -0.00917 1.89905 A13 1.93736 0.00016 0.00713 -0.00448 0.00263 1.93999 A14 1.91664 0.00045 0.00940 -0.00382 0.00555 1.92219 A15 1.88098 -0.00134 -0.00818 0.01388 0.00568 1.88666 A16 1.93361 -0.00045 0.00763 0.00376 0.01131 1.94492 A17 1.91021 0.00146 -0.00175 0.00057 -0.00122 1.90898 A18 1.88347 -0.00031 -0.01530 -0.00977 -0.02512 1.85835 A19 1.78691 0.00018 -0.02877 0.01069 -0.01931 1.76760 A20 1.77811 0.00063 -0.04343 0.01299 -0.03135 1.74677 A21 1.79034 0.00004 -0.03249 0.00865 -0.02492 1.76542 D1 -3.05588 -0.00056 0.00607 -0.04212 -0.03617 -3.09206 D2 -1.20751 -0.00027 -0.04992 -0.02619 -0.07576 -1.28326 D3 -0.94319 -0.00030 -0.00583 -0.05311 -0.05920 -1.00239 D4 0.90518 -0.00002 -0.06183 -0.03718 -0.09878 0.80640 D5 1.16929 -0.00002 -0.01631 -0.05749 -0.07414 1.09515 D6 3.01767 0.00027 -0.07231 -0.04155 -0.11373 2.90394 D7 2.65536 0.00133 0.14128 0.23024 0.37173 3.02708 D8 0.81645 0.00059 0.20607 0.21079 0.41674 1.23319 D9 -1.56609 0.00089 0.14563 0.23210 0.37788 -1.18821 D10 2.87819 0.00015 0.21042 0.21266 0.42290 -2.98210 D11 0.54604 0.00120 0.14338 0.23279 0.37630 0.92234 D12 -1.29286 0.00046 0.20817 0.21334 0.42131 -0.87155 D13 2.67969 0.00046 0.19317 0.21937 0.41225 3.09194 D14 -1.75780 0.00085 0.13986 0.23694 0.37711 -1.38068 D15 -1.49482 0.00070 0.19585 0.22264 0.41816 -1.07666 D16 0.35088 0.00110 0.14254 0.24021 0.38302 0.73390 D17 0.61081 0.00083 0.19483 0.22164 0.41619 1.02700 D18 2.45651 0.00122 0.14152 0.23921 0.38105 2.83756 Item Value Threshold Converged? Maximum Force 0.002292 0.000015 NO RMS Force 0.000828 0.000010 NO Maximum Displacement 0.775886 0.000060 NO RMS Displacement 0.259585 0.000040 NO Predicted change in Energy=-1.872087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551471 1.215643 0.045442 2 1 0 -0.108270 2.158929 0.367278 3 1 0 -0.433272 1.079418 -1.032248 4 1 0 -1.601860 1.167363 0.335169 5 6 0 -0.483491 -1.623023 0.139546 6 1 0 0.065334 -2.503453 0.485654 7 1 0 -1.509912 -1.651013 0.507910 8 1 0 -0.455775 -1.533700 -0.948812 9 6 0 1.921316 -0.132977 -0.070893 10 1 0 2.586265 -0.883840 0.357147 11 1 0 1.716368 -0.341927 -1.123332 12 1 0 2.345372 0.864876 0.062801 13 16 0 0.345461 -0.160559 0.874339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090776 0.000000 3 H 1.092677 1.797121 0.000000 4 H 1.090683 1.793055 1.800878 0.000000 5 C 2.841040 3.807337 2.945983 3.012519 0.000000 6 H 3.795512 4.667114 3.922957 4.034485 1.093689 7 H 3.057811 4.062024 3.314588 2.825161 1.090879 8 H 2.925165 3.935526 2.614547 3.202789 1.092369 9 C 2.819040 3.092579 2.817479 3.777372 2.836833 10 H 3.788189 4.064365 3.860362 4.663508 3.164987 11 H 2.989172 3.435914 2.578656 3.926298 2.841734 12 H 2.918054 2.790634 2.994331 3.968164 3.768023 13 S 1.839970 2.417231 2.403964 2.417879 1.834635 6 7 8 9 10 6 H 0.000000 7 H 1.791242 0.000000 8 H 1.808222 1.801945 0.000000 9 C 3.061629 3.796416 2.895398 0.000000 10 H 2.999125 4.170126 3.373700 1.090491 0.000000 11 H 3.160213 3.844937 2.483744 1.092379 1.800613 12 H 4.089378 4.625044 3.823997 1.092432 1.789602 13 S 2.391380 2.407931 2.418962 1.837810 2.410773 11 12 13 11 H 0.000000 12 H 1.805251 0.000000 13 S 2.429603 2.389509 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9005688 5.8163416 3.7110511 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4998342869 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.23D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.009460 -0.002164 0.036371 Rot= 0.999911 0.005033 -0.011263 -0.005078 Ang= 1.53 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.682133576 A.U. after 14 cycles NFock= 14 Conv=0.30D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002891793 -0.004919018 -0.002344307 2 1 0.000218469 -0.000591625 0.001586853 3 1 -0.002253345 0.002237973 0.000249259 4 1 0.000295492 -0.000101581 0.001256449 5 6 0.003307698 0.002013556 0.001450775 6 1 -0.001520967 0.000646290 -0.001111588 7 1 0.000176229 0.000016108 0.000821794 8 1 -0.000759263 -0.001739921 0.000709130 9 6 -0.002931540 0.000848385 0.002887611 10 1 -0.000065207 -0.000159226 0.000543558 11 1 0.000773858 0.001009003 0.000566770 12 1 0.001066254 -0.001256778 -0.000396437 13 16 -0.001199471 0.001996835 -0.006219867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219867 RMS 0.001932031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005750563 RMS 0.001649371 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.72D-03 DEPred=-1.87D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 4.0363D+00 4.1890D+00 Trust test= 9.19D-01 RLast= 1.40D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.02356 0.02374 0.05615 0.06983 Eigenvalues --- 0.08543 0.08614 0.08708 0.08772 0.08803 Eigenvalues --- 0.11501 0.13752 0.14194 0.15660 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16013 0.16354 Eigenvalues --- 0.20631 0.28605 0.36685 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37248 0.37502 Eigenvalues --- 0.39671 0.42538 0.42699 RFO step: Lambda=-8.25972970D-04 EMin= 2.01557608D-03 Quartic linear search produced a step of -0.12722. Iteration 1 RMS(Cart)= 0.02780448 RMS(Int)= 0.00044083 Iteration 2 RMS(Cart)= 0.00054814 RMS(Int)= 0.00010772 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00005 0.00008 0.00040 0.00048 2.06175 R2 2.06486 -0.00077 -0.00050 -0.00048 -0.00098 2.06388 R3 2.06109 0.00005 0.00014 0.00025 0.00038 2.06148 R4 3.47704 -0.00342 -0.00334 -0.00622 -0.00955 3.46749 R5 2.06677 -0.00163 -0.00068 -0.00120 -0.00188 2.06489 R6 2.06146 0.00011 -0.00006 -0.00010 -0.00015 2.06131 R7 2.06428 -0.00087 -0.00046 -0.00074 -0.00120 2.06308 R8 3.46696 -0.00204 -0.00048 -0.00569 -0.00617 3.46078 R9 2.06073 0.00028 -0.00004 0.00016 0.00013 2.06085 R10 2.06430 -0.00088 -0.00055 -0.00082 -0.00137 2.06293 R11 2.06440 -0.00078 -0.00047 0.00027 -0.00020 2.06420 R12 3.47296 -0.00284 0.00000 -0.00844 -0.00844 3.46452 A1 1.93357 -0.00018 0.00107 0.00143 0.00250 1.93607 A2 1.92966 0.00018 -0.00265 -0.00265 -0.00544 1.92422 A3 1.89212 -0.00277 -0.00173 -0.00859 -0.01039 1.88174 A4 1.93976 -0.00088 -0.00002 -0.00027 -0.00023 1.93953 A5 1.87375 0.00575 0.00462 0.02267 0.02732 1.90106 A6 1.89303 -0.00207 -0.00130 -0.01244 -0.01378 1.87925 A7 1.92266 -0.00068 -0.00145 -0.00297 -0.00441 1.91825 A8 1.94807 -0.00147 -0.00101 -0.00537 -0.00645 1.94163 A9 1.86317 0.00133 0.00193 0.00510 0.00700 1.87017 A10 1.94165 -0.00043 -0.00029 -0.00129 -0.00155 1.94009 A11 1.88635 -0.00150 -0.00022 -0.00929 -0.00950 1.87686 A12 1.89905 0.00288 0.00117 0.01419 0.01534 1.91439 A13 1.93999 0.00014 -0.00033 0.00167 0.00136 1.94135 A14 1.92219 -0.00080 -0.00071 -0.00221 -0.00289 1.91930 A15 1.88666 -0.00120 -0.00072 -0.00928 -0.00998 1.87668 A16 1.94492 -0.00108 -0.00144 -0.00427 -0.00575 1.93916 A17 1.90898 0.00106 0.00016 0.00818 0.00833 1.91731 A18 1.85835 0.00196 0.00320 0.00600 0.00919 1.86754 A19 1.76760 0.00037 0.00246 0.01401 0.01604 1.78364 A20 1.74677 0.00225 0.00399 0.01867 0.02230 1.76907 A21 1.76542 0.00163 0.00317 0.02111 0.02396 1.78938 D1 -3.09206 -0.00235 0.00460 -0.02543 -0.02082 -3.11287 D2 -1.28326 0.00000 0.00964 0.00452 0.01428 -1.26899 D3 -1.00239 -0.00085 0.00753 -0.01571 -0.00822 -1.01061 D4 0.80640 0.00150 0.01257 0.01423 0.02688 0.83328 D5 1.09515 0.00022 0.00943 -0.01008 -0.00079 1.09436 D6 2.90394 0.00258 0.01447 0.01987 0.03431 2.93825 D7 3.02708 0.00175 -0.04729 0.05374 0.00655 3.03363 D8 1.23319 -0.00112 -0.05302 0.02543 -0.02762 1.20557 D9 -1.18821 0.00088 -0.04807 0.04816 0.00017 -1.18804 D10 -2.98210 -0.00199 -0.05380 0.01985 -0.03401 -3.01611 D11 0.92234 0.00116 -0.04787 0.04939 0.00155 0.92389 D12 -0.87155 -0.00171 -0.05360 0.02108 -0.03263 -0.90418 D13 3.09194 -0.00047 -0.05245 0.03613 -0.01641 3.07553 D14 -1.38068 0.00085 -0.04798 0.06025 0.01238 -1.36831 D15 -1.07666 -0.00039 -0.05320 0.03738 -0.01594 -1.09260 D16 0.73390 0.00093 -0.04873 0.06150 0.01285 0.74675 D17 1.02700 0.00004 -0.05295 0.04028 -0.01274 1.01426 D18 2.83756 0.00137 -0.04848 0.06441 0.01606 2.85361 Item Value Threshold Converged? Maximum Force 0.005751 0.000015 NO RMS Force 0.001649 0.000010 NO Maximum Displacement 0.087960 0.000060 NO RMS Displacement 0.027691 0.000040 NO Predicted change in Energy=-4.658227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557329 1.220685 0.035180 2 1 0 -0.108039 2.155551 0.373571 3 1 0 -0.470524 1.115924 -1.048473 4 1 0 -1.599348 1.165687 0.353307 5 6 0 -0.488966 -1.629887 0.135607 6 1 0 0.062333 -2.508509 0.479215 7 1 0 -1.505796 -1.651817 0.529831 8 1 0 -0.490145 -1.564790 -0.954184 9 6 0 1.936074 -0.130386 -0.069060 10 1 0 2.586055 -0.880813 0.382271 11 1 0 1.762915 -0.341547 -1.126005 12 1 0 2.364262 0.865107 0.068164 13 16 0 0.344574 -0.159466 0.840576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091029 0.000000 3 H 1.092160 1.798452 0.000000 4 H 1.090887 1.790041 1.800475 0.000000 5 C 2.853160 3.811991 2.990295 3.015887 0.000000 6 H 3.806316 4.668367 3.969167 4.034446 1.092692 7 H 3.065215 4.058842 3.350109 2.824579 1.090797 8 H 2.956726 3.968612 2.682444 3.224185 1.091734 9 C 2.837837 3.098359 2.881710 3.789117 2.858532 10 H 3.797055 4.059276 3.921309 4.659034 3.174541 11 H 3.028605 3.461892 2.668048 3.970507 2.884866 12 H 2.943334 2.805493 3.057090 3.985205 3.790838 13 S 1.834914 2.404633 2.420643 2.402560 1.831367 6 7 8 9 10 6 H 0.000000 7 H 1.787600 0.000000 8 H 1.802907 1.800395 0.000000 9 C 3.076845 3.810498 2.954234 0.000000 10 H 3.004657 4.166470 3.423002 1.090557 0.000000 11 H 3.188171 3.891410 2.569460 1.091653 1.800906 12 H 4.104768 4.639547 3.885516 1.092328 1.787761 13 S 2.393375 2.397404 2.427521 1.833345 2.398880 11 12 13 11 H 0.000000 12 H 1.801019 0.000000 13 S 2.431519 2.392804 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9029360 5.8233765 3.6660435 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4174262038 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.33D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000948 0.000125 -0.026155 Rot= 1.000000 0.000474 0.000737 -0.000164 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.682783532 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001855868 -0.003973614 -0.001430790 2 1 0.000083643 -0.000391907 0.000983930 3 1 -0.001242067 0.001006861 0.000259722 4 1 0.000047108 0.000326351 0.000665061 5 6 0.002703330 0.001808874 0.000113301 6 1 -0.000690752 0.000550297 -0.000279456 7 1 -0.000088479 -0.000002501 0.000648372 8 1 -0.000396396 -0.000730485 0.000253047 9 6 -0.002654195 -0.000106465 0.001366783 10 1 0.000238854 -0.000222617 0.000091874 11 1 0.000404799 0.000534945 0.000106822 12 1 0.000320733 -0.000885288 0.000334896 13 16 -0.000582447 0.002085549 -0.003113562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973614 RMS 0.001271997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856855 RMS 0.000945231 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 Update second derivatives using D2CorX and points 14 15 DE= -6.50D-04 DEPred=-4.66D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0370D-01 Trust test= 1.40D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.02188 0.02357 0.05193 0.06977 Eigenvalues --- 0.08206 0.08500 0.08588 0.08788 0.08798 Eigenvalues --- 0.09939 0.14055 0.14445 0.15714 0.15873 Eigenvalues --- 0.15997 0.16000 0.16003 0.16023 0.16400 Eigenvalues --- 0.17285 0.28041 0.36432 0.37207 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37261 0.37282 Eigenvalues --- 0.39338 0.42522 0.42713 RFO step: Lambda=-2.95049644D-04 EMin= 2.07452578D-03 Quartic linear search produced a step of 0.78989. Iteration 1 RMS(Cart)= 0.03651720 RMS(Int)= 0.00089063 Iteration 2 RMS(Cart)= 0.00094675 RMS(Int)= 0.00017192 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06175 0.00000 0.00038 0.00065 0.00102 2.06277 R2 2.06388 -0.00045 -0.00077 0.00021 -0.00057 2.06332 R3 2.06148 0.00013 0.00030 0.00112 0.00142 2.06290 R4 3.46749 -0.00286 -0.00755 -0.01282 -0.02036 3.44712 R5 2.06489 -0.00088 -0.00149 -0.00061 -0.00210 2.06279 R6 2.06131 0.00032 -0.00012 0.00210 0.00198 2.06328 R7 2.06308 -0.00029 -0.00095 0.00092 -0.00003 2.06305 R8 3.46078 -0.00228 -0.00488 -0.01349 -0.01836 3.44242 R9 2.06085 0.00033 0.00010 0.00201 0.00211 2.06297 R10 2.06293 -0.00027 -0.00108 0.00094 -0.00014 2.06278 R11 2.06420 -0.00064 -0.00015 -0.00066 -0.00081 2.06339 R12 3.46452 -0.00242 -0.00666 -0.01438 -0.02105 3.44347 A1 1.93607 0.00010 0.00198 0.00035 0.00229 1.93836 A2 1.92422 -0.00017 -0.00430 -0.00707 -0.01169 1.91253 A3 1.88174 -0.00169 -0.00821 -0.00342 -0.01178 1.86995 A4 1.93953 -0.00053 -0.00019 -0.00286 -0.00306 1.93647 A5 1.90106 0.00285 0.02158 0.00989 0.03144 1.93251 A6 1.87925 -0.00057 -0.01089 0.00345 -0.00758 1.87167 A7 1.91825 -0.00025 -0.00348 -0.00455 -0.00803 1.91022 A8 1.94163 -0.00045 -0.00509 0.00007 -0.00519 1.93644 A9 1.87017 0.00018 0.00553 0.00001 0.00546 1.87563 A10 1.94009 -0.00009 -0.00123 -0.00223 -0.00342 1.93667 A11 1.87686 -0.00081 -0.00750 0.00031 -0.00717 1.86968 A12 1.91439 0.00143 0.01211 0.00655 0.01860 1.93299 A13 1.94135 -0.00010 0.00107 -0.00343 -0.00236 1.93899 A14 1.91930 -0.00046 -0.00229 -0.00631 -0.00858 1.91072 A15 1.87668 -0.00013 -0.00789 0.00711 -0.00078 1.87590 A16 1.93916 -0.00027 -0.00455 0.00053 -0.00410 1.93507 A17 1.91731 0.00070 0.00658 0.00572 0.01226 1.92957 A18 1.86754 0.00028 0.00726 -0.00335 0.00387 1.87142 A19 1.78364 -0.00021 0.01267 -0.00498 0.00700 1.79064 A20 1.76907 0.00143 0.01762 0.00581 0.02295 1.79202 A21 1.78938 -0.00008 0.01892 -0.00671 0.01169 1.80107 D1 -3.11287 -0.00069 -0.01645 0.00097 -0.01544 -3.12832 D2 -1.26899 -0.00044 0.01128 -0.00583 0.00567 -1.26332 D3 -1.01061 0.00007 -0.00649 0.00506 -0.00152 -1.01213 D4 0.83328 0.00033 0.02123 -0.00175 0.01959 0.85287 D5 1.09436 0.00073 -0.00062 0.00931 0.00846 1.10282 D6 2.93825 0.00099 0.02710 0.00250 0.02957 2.96782 D7 3.03363 0.00094 0.00518 0.04130 0.04662 3.08025 D8 1.20557 -0.00049 -0.02182 0.03845 0.01663 1.22220 D9 -1.18804 0.00032 0.00013 0.03614 0.03635 -1.15169 D10 -3.01611 -0.00111 -0.02686 0.03329 0.00637 -3.00974 D11 0.92389 0.00056 0.00122 0.03745 0.03866 0.96254 D12 -0.90418 -0.00087 -0.02577 0.03460 0.00867 -0.89551 D13 3.07553 0.00008 -0.01297 0.06200 0.04886 3.12439 D14 -1.36831 0.00024 0.00978 0.05657 0.06651 -1.30180 D15 -1.09260 0.00029 -0.01259 0.06556 0.05277 -1.03983 D16 0.74675 0.00045 0.01015 0.06013 0.07042 0.81717 D17 1.01426 0.00054 -0.01006 0.06745 0.05727 1.07153 D18 2.85361 0.00070 0.01268 0.06203 0.07491 2.92853 Item Value Threshold Converged? Maximum Force 0.002857 0.000015 NO RMS Force 0.000945 0.000010 NO Maximum Displacement 0.102741 0.000060 NO RMS Displacement 0.036464 0.000040 NO Predicted change in Energy=-3.002726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566820 1.215434 0.023044 2 1 0 -0.115892 2.147176 0.369520 3 1 0 -0.516796 1.136082 -1.064780 4 1 0 -1.599672 1.157103 0.371597 5 6 0 -0.481043 -1.626131 0.138653 6 1 0 0.050768 -2.501757 0.515487 7 1 0 -1.501884 -1.626279 0.525958 8 1 0 -0.477432 -1.607085 -0.952894 9 6 0 1.941329 -0.128772 -0.071506 10 1 0 2.565164 -0.915483 0.357064 11 1 0 1.788530 -0.287178 -1.140664 12 1 0 2.401642 0.843472 0.115827 13 16 0 0.348174 -0.150844 0.812696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091571 0.000000 3 H 1.091861 1.800070 0.000000 4 H 1.091639 1.783775 1.798956 0.000000 5 C 2.845208 3.797957 3.013195 3.008651 0.000000 6 H 3.800187 4.654209 4.006650 4.016455 1.091580 7 H 3.033579 4.022986 3.336388 2.789374 1.091843 8 H 2.987818 3.996744 2.745729 3.264113 1.091719 9 C 2.847216 3.099452 2.937487 3.793218 2.855545 10 H 3.802854 4.070392 3.965984 4.652062 3.135618 11 H 3.026505 3.439994 2.710342 3.981557 2.929234 12 H 2.993114 2.846398 3.161761 4.021728 3.795963 13 S 1.824138 2.385930 2.435009 2.387341 1.821649 6 7 8 9 10 6 H 0.000000 7 H 1.782498 0.000000 8 H 1.798770 1.799131 0.000000 9 C 3.090281 3.802000 2.968612 0.000000 10 H 2.977172 4.132147 3.384035 1.091675 0.000000 11 H 3.266039 3.923983 2.629067 1.091577 1.800310 12 H 4.108150 4.637391 3.928926 1.091898 1.782935 13 S 2.388216 2.383662 2.433016 1.822208 2.388999 11 12 13 11 H 0.000000 12 H 1.798068 0.000000 13 S 2.430808 2.385586 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9263432 5.8836438 3.6619923 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8980732493 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.002467 0.002759 -0.021843 Rot= 0.999998 0.001671 -0.000133 -0.000865 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683116075 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284621 -0.000170895 -0.000432595 2 1 -0.000112647 0.000000870 -0.000074060 3 1 -0.000011240 -0.000316054 0.000311480 4 1 0.000136035 0.000215735 0.000275187 5 6 0.000002886 -0.000691410 -0.000527538 6 1 0.000135559 0.000122861 0.000120737 7 1 0.000205803 -0.000134503 0.000177834 8 1 0.000021115 0.000369087 0.000181674 9 6 0.000425861 -0.000136559 -0.000453559 10 1 -0.000295279 -0.000052250 -0.000062589 11 1 -0.000118628 0.000191502 0.000080038 12 1 0.000063759 -0.000239420 0.000381804 13 16 -0.000737845 0.000841038 0.000021586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841038 RMS 0.000309490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475632 RMS 0.000225483 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= -3.33D-04 DEPred=-3.00D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D+00 5.5709D-01 Trust test= 1.11D+00 RLast= 1.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.01748 0.02357 0.05351 0.06955 Eigenvalues --- 0.08135 0.08398 0.08423 0.08783 0.08816 Eigenvalues --- 0.10495 0.14418 0.14574 0.15883 0.15947 Eigenvalues --- 0.15995 0.16001 0.16010 0.16051 0.16717 Eigenvalues --- 0.17889 0.27923 0.36415 0.37195 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37252 0.37291 Eigenvalues --- 0.39244 0.42529 0.42711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-9.51635706D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09242 -0.09242 Iteration 1 RMS(Cart)= 0.01857823 RMS(Int)= 0.00026841 Iteration 2 RMS(Cart)= 0.00027635 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 -0.00007 0.00009 -0.00022 -0.00013 2.06264 R2 2.06332 -0.00029 -0.00005 -0.00082 -0.00087 2.06244 R3 2.06290 -0.00005 0.00013 -0.00023 -0.00010 2.06280 R4 3.44712 -0.00039 -0.00188 0.00091 -0.00098 3.44615 R5 2.06279 0.00001 -0.00019 0.00003 -0.00017 2.06262 R6 2.06328 -0.00013 0.00018 -0.00046 -0.00027 2.06301 R7 2.06305 -0.00017 0.00000 -0.00057 -0.00057 2.06248 R8 3.44242 0.00012 -0.00170 0.00137 -0.00033 3.44209 R9 2.06297 -0.00016 0.00020 -0.00049 -0.00029 2.06267 R10 2.06278 -0.00009 -0.00001 -0.00031 -0.00032 2.06246 R11 2.06339 -0.00012 -0.00008 -0.00020 -0.00028 2.06311 R12 3.44347 0.00009 -0.00195 0.00085 -0.00109 3.44238 A1 1.93836 0.00015 0.00021 0.00131 0.00152 1.93988 A2 1.91253 -0.00018 -0.00108 -0.00085 -0.00194 1.91058 A3 1.86995 0.00023 -0.00109 0.00113 0.00003 1.86998 A4 1.93647 0.00020 -0.00028 0.00157 0.00128 1.93775 A5 1.93251 -0.00041 0.00291 -0.00198 0.00092 1.93343 A6 1.87167 0.00000 -0.00070 -0.00130 -0.00201 1.86966 A7 1.91022 0.00002 -0.00074 0.00003 -0.00071 1.90951 A8 1.93644 0.00034 -0.00048 0.00198 0.00149 1.93792 A9 1.87563 -0.00027 0.00050 -0.00183 -0.00133 1.87430 A10 1.93667 0.00022 -0.00032 0.00187 0.00155 1.93822 A11 1.86968 0.00010 -0.00066 -0.00019 -0.00085 1.86883 A12 1.93299 -0.00042 0.00172 -0.00204 -0.00033 1.93266 A13 1.93899 0.00016 -0.00022 0.00152 0.00130 1.94029 A14 1.91072 0.00005 -0.00079 -0.00008 -0.00087 1.90985 A15 1.87590 -0.00029 -0.00007 -0.00315 -0.00323 1.87267 A16 1.93507 0.00020 -0.00038 0.00204 0.00166 1.93673 A17 1.92957 -0.00006 0.00113 -0.00002 0.00111 1.93068 A18 1.87142 -0.00008 0.00036 -0.00055 -0.00019 1.87123 A19 1.79064 0.00024 0.00065 0.00198 0.00260 1.79324 A20 1.79202 0.00009 0.00212 0.00051 0.00262 1.79464 A21 1.80107 -0.00048 0.00108 -0.00247 -0.00141 1.79966 D1 -3.12832 0.00033 -0.00143 0.00488 0.00346 -3.12486 D2 -1.26332 -0.00008 0.00052 0.00300 0.00354 -1.25979 D3 -1.01213 0.00041 -0.00014 0.00602 0.00588 -1.00625 D4 0.85287 0.00000 0.00181 0.00414 0.00596 0.85882 D5 1.10282 0.00041 0.00078 0.00595 0.00672 1.10955 D6 2.96782 0.00000 0.00273 0.00407 0.00680 2.97462 D7 3.08025 -0.00011 0.00431 0.01309 0.01740 3.09765 D8 1.22220 -0.00013 0.00154 0.01267 0.01421 1.23642 D9 -1.15169 -0.00018 0.00336 0.01209 0.01545 -1.13624 D10 -3.00974 -0.00020 0.00059 0.01168 0.01227 -2.99747 D11 0.96254 -0.00010 0.00357 0.01305 0.01662 0.97916 D12 -0.89551 -0.00012 0.00080 0.01264 0.01343 -0.88207 D13 3.12439 0.00015 0.00452 0.03009 0.03460 -3.12419 D14 -1.30180 0.00029 0.00615 0.03162 0.03777 -1.26402 D15 -1.03983 0.00013 0.00488 0.02995 0.03482 -1.00501 D16 0.81717 0.00027 0.00651 0.03148 0.03799 0.85516 D17 1.07153 0.00029 0.00529 0.03209 0.03738 1.10891 D18 2.92853 0.00043 0.00692 0.03362 0.04055 2.96908 Item Value Threshold Converged? Maximum Force 0.000476 0.000015 NO RMS Force 0.000225 0.000010 NO Maximum Displacement 0.064612 0.000060 NO RMS Displacement 0.018578 0.000040 NO Predicted change in Energy=-2.931780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570381 1.216038 0.019529 2 1 0 -0.118254 2.148990 0.360943 3 1 0 -0.527585 1.132567 -1.067831 4 1 0 -1.600380 1.158937 0.376465 5 6 0 -0.476763 -1.627424 0.141857 6 1 0 0.048779 -2.499229 0.535707 7 1 0 -1.501429 -1.620835 0.518444 8 1 0 -0.460075 -1.619893 -0.949406 9 6 0 1.940732 -0.127193 -0.074246 10 1 0 2.548597 -0.936597 0.334140 11 1 0 1.786401 -0.252987 -1.147336 12 1 0 2.418405 0.830375 0.142121 13 16 0 0.348018 -0.147012 0.809613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091504 0.000000 3 H 1.091399 1.800573 0.000000 4 H 1.091587 1.782454 1.799326 0.000000 5 C 2.847631 3.799714 3.013880 3.013530 0.000000 6 H 3.801712 4.654502 4.011667 4.015877 1.091493 7 H 3.027147 4.018652 3.323531 2.785154 1.091697 8 H 2.998918 4.004789 2.755834 3.283310 1.091416 9 C 2.849342 3.099972 2.943943 3.794305 2.853362 10 H 3.802742 4.078439 3.963567 4.648340 3.109183 11 H 3.012313 3.416447 2.698262 3.973133 2.944997 12 H 3.016058 2.867275 3.199088 4.038997 3.797732 13 S 1.823622 2.385444 2.434913 2.385241 1.821477 6 7 8 9 10 6 H 0.000000 7 H 1.781859 0.000000 8 H 1.799368 1.799723 0.000000 9 C 3.094848 3.798779 2.959381 0.000000 10 H 2.954918 4.111553 3.341631 1.091519 0.000000 11 H 3.301147 3.931369 2.637094 1.091405 1.800844 12 H 4.105643 4.638443 3.934577 1.091752 1.782137 13 S 2.386942 2.382727 2.432394 1.821631 2.385806 11 12 13 11 H 0.000000 12 H 1.798834 0.000000 13 S 2.431014 2.384813 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9189578 5.8951813 3.6605218 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9228964894 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.32D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000559 0.001437 -0.002926 Rot= 1.000000 0.000701 -0.000190 -0.000425 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.683160609 A.U. after 10 cycles NFock= 10 Conv=0.97D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150524 -0.000237051 -0.000007375 2 1 0.000037714 0.000040488 -0.000182687 3 1 -0.000012997 -0.000270937 0.000041037 4 1 0.000009498 0.000218212 0.000115906 5 6 -0.000041591 -0.000411757 -0.000287564 6 1 0.000195167 0.000046186 0.000001681 7 1 0.000055109 -0.000197206 0.000066620 8 1 -0.000103052 0.000260216 0.000012526 9 6 0.000350194 -0.000001189 -0.000094593 10 1 -0.000051082 -0.000121908 -0.000169243 11 1 -0.000092396 0.000081318 0.000010825 12 1 0.000076656 -0.000122444 0.000210426 13 16 -0.000573743 0.000716073 0.000282440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716073 RMS 0.000217834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397942 RMS 0.000174410 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= -4.45D-05 DEPred=-2.93D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.0454D+00 2.9872D-01 Trust test= 1.52D+00 RLast= 9.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00801 0.02360 0.05855 0.06991 Eigenvalues --- 0.08368 0.08407 0.08461 0.08801 0.08853 Eigenvalues --- 0.10438 0.14301 0.14451 0.15856 0.15910 Eigenvalues --- 0.15967 0.15996 0.16004 0.16135 0.16672 Eigenvalues --- 0.17686 0.28262 0.36453 0.37204 0.37229 Eigenvalues --- 0.37230 0.37232 0.37236 0.37259 0.37286 Eigenvalues --- 0.39543 0.42446 0.42699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-8.59095567D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05771 -1.05030 -0.00741 Iteration 1 RMS(Cart)= 0.02333563 RMS(Int)= 0.00041908 Iteration 2 RMS(Cart)= 0.00043232 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 -0.00013 0.00006 -0.00006 2.06258 R2 2.06244 -0.00002 -0.00093 -0.00009 -0.00102 2.06143 R3 2.06280 0.00002 -0.00009 0.00020 0.00011 2.06291 R4 3.44615 -0.00027 -0.00118 -0.00278 -0.00396 3.44218 R5 2.06262 0.00006 -0.00019 -0.00020 -0.00039 2.06224 R6 2.06301 -0.00003 -0.00028 0.00005 -0.00023 2.06278 R7 2.06248 -0.00001 -0.00061 -0.00013 -0.00074 2.06174 R8 3.44209 0.00028 -0.00048 0.00010 -0.00038 3.44172 R9 2.06267 0.00000 -0.00030 0.00027 -0.00003 2.06264 R10 2.06246 -0.00001 -0.00034 -0.00019 -0.00054 2.06192 R11 2.06311 -0.00003 -0.00030 -0.00036 -0.00066 2.06246 R12 3.44238 0.00027 -0.00131 -0.00001 -0.00132 3.44107 A1 1.93988 0.00005 0.00162 0.00022 0.00184 1.94172 A2 1.91058 -0.00010 -0.00214 -0.00164 -0.00379 1.90679 A3 1.86998 0.00018 -0.00006 -0.00005 -0.00011 1.86988 A4 1.93775 0.00007 0.00134 0.00001 0.00134 1.93910 A5 1.93343 -0.00040 0.00121 -0.00011 0.00110 1.93452 A6 1.86966 0.00021 -0.00218 0.00160 -0.00059 1.86907 A7 1.90951 0.00000 -0.00081 -0.00076 -0.00158 1.90793 A8 1.93792 0.00019 0.00153 0.00061 0.00215 1.94007 A9 1.87430 -0.00021 -0.00137 -0.00118 -0.00255 1.87175 A10 1.93822 0.00001 0.00162 -0.00050 0.00112 1.93935 A11 1.86883 0.00027 -0.00096 0.00254 0.00159 1.87041 A12 1.93266 -0.00027 -0.00021 -0.00068 -0.00089 1.93177 A13 1.94029 -0.00002 0.00136 -0.00122 0.00014 1.94043 A14 1.90985 -0.00001 -0.00099 -0.00102 -0.00201 1.90784 A15 1.87267 0.00006 -0.00342 0.00062 -0.00280 1.86987 A16 1.93673 0.00012 0.00173 0.00071 0.00244 1.93916 A17 1.93068 -0.00014 0.00127 -0.00081 0.00046 1.93114 A18 1.87123 -0.00001 -0.00018 0.00180 0.00162 1.87285 A19 1.79324 0.00003 0.00280 -0.00085 0.00196 1.79520 A20 1.79464 0.00000 0.00294 0.00070 0.00365 1.79829 A21 1.79966 -0.00030 -0.00140 -0.00314 -0.00456 1.79511 D1 -3.12486 0.00038 0.00354 0.01632 0.01986 -3.10500 D2 -1.25979 0.00007 0.00378 0.01291 0.01670 -1.24308 D3 -1.00625 0.00032 0.00620 0.01650 0.02270 -0.98356 D4 0.85882 0.00001 0.00645 0.01309 0.01954 0.87836 D5 1.10955 0.00030 0.00717 0.01745 0.02462 1.13416 D6 2.97462 -0.00001 0.00741 0.01404 0.02146 2.99608 D7 3.09765 -0.00024 0.01875 -0.02002 -0.00127 3.09638 D8 1.23642 -0.00015 0.01516 -0.01955 -0.00439 1.23203 D9 -1.13624 -0.00021 0.01661 -0.02021 -0.00360 -1.13984 D10 -2.99747 -0.00012 0.01302 -0.01973 -0.00671 -3.00418 D11 0.97916 -0.00018 0.01786 -0.01962 -0.00175 0.97741 D12 -0.88207 -0.00009 0.01427 -0.01914 -0.00487 -0.88694 D13 -3.12419 0.00024 0.03696 0.00862 0.04558 -3.07861 D14 -1.26402 0.00017 0.04045 0.00696 0.04740 -1.21662 D15 -1.00501 0.00017 0.03722 0.00704 0.04426 -0.96075 D16 0.85516 0.00011 0.04070 0.00538 0.04608 0.90124 D17 1.10891 0.00023 0.03996 0.00856 0.04853 1.15743 D18 2.96908 0.00016 0.04344 0.00691 0.05035 3.01942 Item Value Threshold Converged? Maximum Force 0.000398 0.000015 NO RMS Force 0.000174 0.000010 NO Maximum Displacement 0.076176 0.000060 NO RMS Displacement 0.023335 0.000040 NO Predicted change in Energy=-4.081377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575336 1.216057 0.012616 2 1 0 -0.114196 2.150771 0.336607 3 1 0 -0.549483 1.118052 -1.073524 4 1 0 -1.599808 1.171428 0.386990 5 6 0 -0.471016 -1.627067 0.143855 6 1 0 0.060281 -2.492837 0.542696 7 1 0 -1.495736 -1.627491 0.520008 8 1 0 -0.452749 -1.622027 -0.947007 9 6 0 1.938999 -0.125902 -0.071926 10 1 0 2.525262 -0.963022 0.311355 11 1 0 1.785108 -0.212677 -1.148649 12 1 0 2.440042 0.810598 0.179249 13 16 0 0.344696 -0.140145 0.807731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091472 0.000000 3 H 1.090859 1.801236 0.000000 4 H 1.091645 1.780082 1.799759 0.000000 5 C 2.848062 3.799544 3.003972 3.027352 0.000000 6 H 3.800117 4.651453 4.002812 4.025790 1.091288 7 H 3.031559 4.027102 3.312513 2.804011 1.091578 8 H 2.998437 3.999536 2.744704 3.301316 1.091026 9 C 2.851294 3.092854 2.956883 3.796949 2.847495 10 H 3.801491 4.082044 3.962677 4.645191 3.073547 11 H 2.993578 3.376274 2.688270 3.966306 2.959926 12 H 3.047076 2.888764 3.255953 4.061249 3.797068 13 S 1.821524 2.383450 2.433461 2.382927 1.821279 6 7 8 9 10 6 H 0.000000 7 H 1.780597 0.000000 8 H 1.800201 1.799995 0.000000 9 C 3.083784 3.795070 2.953746 0.000000 10 H 2.910323 4.080867 3.299441 1.091503 0.000000 11 H 3.321868 3.943355 2.652344 1.091120 1.800682 12 H 4.087547 4.642278 3.943901 1.091405 1.780573 13 S 2.384596 2.383731 2.431255 1.820934 2.382936 11 12 13 11 H 0.000000 12 H 1.799818 0.000000 13 S 2.430528 2.385241 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9204204 5.9050205 3.6633042 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0029069948 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-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\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.002122 0.003103 -0.003133 Rot= 0.999999 0.001037 0.000559 -0.000541 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.683216659 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170642 0.000250960 0.000446988 2 1 0.000205891 0.000120276 -0.000373885 3 1 0.000022417 -0.000168206 -0.000286002 4 1 -0.000074453 0.000037624 -0.000078980 5 6 -0.000223812 -0.000202217 0.000147575 6 1 0.000263933 -0.000164556 -0.000151402 7 1 -0.000062010 -0.000070710 -0.000024298 8 1 -0.000120035 0.000086714 -0.000211076 9 6 0.000429326 0.000005617 0.000203167 10 1 0.000058811 -0.000171964 -0.000214525 11 1 -0.000038684 0.000032345 -0.000156990 12 1 0.000019609 0.000182661 0.000024080 13 16 -0.000310353 0.000061455 0.000675347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675347 RMS 0.000217389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480130 RMS 0.000189122 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 14 15 16 17 18 DE= -5.61D-05 DEPred=-4.08D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D+00 3.8134D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00512 0.02363 0.05226 0.07013 Eigenvalues --- 0.08343 0.08404 0.08672 0.08808 0.09035 Eigenvalues --- 0.10571 0.14384 0.15087 0.15591 0.15935 Eigenvalues --- 0.15991 0.16002 0.16102 0.16218 0.16389 Eigenvalues --- 0.17507 0.28936 0.36545 0.37225 0.37227 Eigenvalues --- 0.37230 0.37233 0.37236 0.37292 0.37379 Eigenvalues --- 0.40890 0.42287 0.42700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.66443198D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38183 -2.40625 0.88988 0.13454 Iteration 1 RMS(Cart)= 0.02151524 RMS(Int)= 0.00025473 Iteration 2 RMS(Cart)= 0.00026779 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00008 -0.00009 0.00025 0.00016 2.06274 R2 2.06143 0.00030 -0.00044 0.00069 0.00026 2.06168 R3 2.06291 0.00004 0.00006 -0.00001 0.00005 2.06296 R4 3.44218 0.00031 -0.00174 0.00103 -0.00071 3.44147 R5 2.06224 0.00020 -0.00008 0.00043 0.00035 2.06259 R6 2.06278 0.00005 -0.00030 0.00013 -0.00017 2.06261 R7 2.06174 0.00021 -0.00043 0.00054 0.00012 2.06186 R8 3.44172 0.00044 0.00229 0.00053 0.00281 3.44453 R9 2.06264 0.00009 -0.00002 0.00011 0.00008 2.06272 R10 2.06192 0.00016 -0.00039 0.00049 0.00010 2.06202 R11 2.06246 0.00017 -0.00051 0.00049 -0.00002 2.06244 R12 3.44107 0.00048 0.00213 0.00063 0.00276 3.44383 A1 1.94172 -0.00013 0.00068 -0.00151 -0.00082 1.94091 A2 1.90679 0.00008 -0.00168 0.00185 0.00021 1.90700 A3 1.86988 0.00024 0.00141 0.00046 0.00189 1.87177 A4 1.93910 -0.00003 0.00095 -0.00057 0.00039 1.93948 A5 1.93452 -0.00034 -0.00366 0.00074 -0.00291 1.93162 A6 1.86907 0.00021 0.00227 -0.00089 0.00139 1.87046 A7 1.90793 0.00006 -0.00037 0.00126 0.00090 1.90883 A8 1.94007 -0.00005 0.00214 -0.00148 0.00066 1.94073 A9 1.87175 0.00003 -0.00289 0.00160 -0.00128 1.87047 A10 1.93935 -0.00009 0.00042 0.00013 0.00055 1.93989 A11 1.87041 0.00016 0.00403 -0.00216 0.00187 1.87229 A12 1.93177 -0.00010 -0.00340 0.00069 -0.00270 1.92907 A13 1.94043 -0.00012 -0.00082 0.00005 -0.00078 1.93966 A14 1.90784 0.00007 -0.00073 0.00160 0.00088 1.90872 A15 1.86987 0.00024 -0.00046 0.00003 -0.00043 1.86944 A16 1.93916 -0.00001 0.00222 -0.00104 0.00119 1.94035 A17 1.93114 -0.00009 -0.00216 0.00077 -0.00138 1.92976 A18 1.87285 -0.00007 0.00192 -0.00140 0.00053 1.87338 A19 1.79520 -0.00008 -0.00090 0.00034 -0.00053 1.79467 A20 1.79829 -0.00026 -0.00073 -0.00114 -0.00186 1.79642 A21 1.79511 0.00006 -0.00642 0.00190 -0.00447 1.79064 D1 -3.10500 0.00034 0.02598 0.00698 0.03296 -3.07204 D2 -1.24308 0.00030 0.01870 0.00877 0.02744 -1.21564 D3 -0.98356 0.00012 0.02555 0.00587 0.03143 -0.95212 D4 0.87836 0.00008 0.01826 0.00766 0.02591 0.90427 D5 1.13416 0.00002 0.02599 0.00505 0.03106 1.16523 D6 2.99608 -0.00003 0.01871 0.00684 0.02554 3.02162 D7 3.09638 -0.00037 -0.02585 -0.00672 -0.03258 3.06380 D8 1.23203 -0.00009 -0.02286 -0.00619 -0.02905 1.20298 D9 -1.13984 -0.00021 -0.02569 -0.00554 -0.03123 -1.17107 D10 -3.00418 0.00008 -0.02269 -0.00501 -0.02770 -3.03189 D11 0.97741 -0.00027 -0.02465 -0.00634 -0.03098 0.94643 D12 -0.88694 0.00002 -0.02165 -0.00580 -0.02746 -0.91440 D13 -3.07861 0.00022 0.02097 0.00600 0.02696 -3.05165 D14 -1.21662 0.00007 0.01786 0.00660 0.02445 -1.19217 D15 -0.96075 0.00017 0.01839 0.00653 0.02493 -0.93582 D16 0.90124 0.00002 0.01528 0.00713 0.02241 0.92366 D17 1.15743 0.00006 0.02106 0.00483 0.02589 1.18333 D18 3.01942 -0.00010 0.01795 0.00543 0.02338 3.04280 Item Value Threshold Converged? Maximum Force 0.000480 0.000015 NO RMS Force 0.000189 0.000010 NO Maximum Displacement 0.061036 0.000060 NO RMS Displacement 0.021516 0.000040 NO Predicted change in Energy=-1.749442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576929 1.215794 0.006517 2 1 0 -0.100430 2.151613 0.304308 3 1 0 -0.566959 1.095448 -1.077775 4 1 0 -1.596551 1.191020 0.395752 5 6 0 -0.469425 -1.627210 0.143378 6 1 0 0.081633 -2.489915 0.522048 7 1 0 -1.487683 -1.647368 0.535921 8 1 0 -0.468436 -1.606310 -0.947508 9 6 0 1.937213 -0.124666 -0.063640 10 1 0 2.511830 -0.976286 0.305185 11 1 0 1.784034 -0.190772 -1.141984 12 1 0 2.448781 0.800979 0.205845 13 16 0 0.338989 -0.136590 0.811954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091554 0.000000 3 H 1.090995 1.800913 0.000000 4 H 1.091672 1.780303 1.800133 0.000000 5 C 2.848326 3.800206 2.985565 3.045740 0.000000 6 H 3.798915 4.650198 3.979313 4.047411 1.091474 7 H 3.050809 4.050972 3.312822 2.843932 1.091488 8 H 2.980973 3.977997 2.706690 3.301825 1.091087 9 C 2.850028 3.077145 2.964459 3.798626 2.844715 10 H 3.799322 4.075249 3.960252 4.645881 3.055776 11 H 2.978528 3.336126 2.680607 3.962618 2.965398 12 H 3.060511 2.886588 3.290757 4.068527 3.796832 13 S 1.821147 2.384674 2.430994 2.383713 1.822766 6 7 8 9 10 6 H 0.000000 7 H 1.781244 0.000000 8 H 1.800813 1.800310 0.000000 9 C 3.062778 3.795788 2.960344 0.000000 10 H 2.871230 4.061982 3.293654 1.091546 0.000000 11 H 3.309566 3.954892 2.667431 1.091173 1.800282 12 H 4.066124 4.647484 3.954165 1.091395 1.781155 13 S 2.385040 2.386499 2.430580 1.822395 2.383934 11 12 13 11 H 0.000000 12 H 1.800584 0.000000 13 S 2.430835 2.386970 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9203124 5.8996686 3.6666652 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9785210187 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.002936 0.001616 0.001337 Rot= 0.999999 0.000554 0.001248 -0.000252 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.683261766 A.U. after 10 cycles NFock= 10 Conv=0.87D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285457 0.000324776 0.000276242 2 1 0.000195194 0.000021690 -0.000234238 3 1 -0.000033605 -0.000006423 -0.000225207 4 1 -0.000053618 -0.000040557 -0.000113734 5 6 -0.000023836 0.000181597 0.000341132 6 1 0.000093145 -0.000104204 -0.000171661 7 1 -0.000083569 0.000027505 -0.000030108 8 1 -0.000082621 -0.000089554 -0.000158145 9 6 0.000063675 -0.000021938 0.000364511 10 1 0.000083482 -0.000072278 -0.000131805 11 1 0.000024452 0.000054392 -0.000125635 12 1 -0.000019387 0.000169256 -0.000049282 13 16 0.000122145 -0.000444261 0.000257931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444261 RMS 0.000173209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442863 RMS 0.000133705 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 14 15 16 17 18 19 DE= -4.51D-05 DEPred=-1.75D-05 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5771D-01 Trust test= 2.58D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00316 0.02364 0.04783 0.07001 Eigenvalues --- 0.08212 0.08422 0.08494 0.08807 0.08891 Eigenvalues --- 0.10729 0.14342 0.15169 0.15902 0.15933 Eigenvalues --- 0.15993 0.16003 0.16200 0.16296 0.16874 Eigenvalues --- 0.17776 0.28581 0.36435 0.37211 0.37229 Eigenvalues --- 0.37232 0.37232 0.37238 0.37292 0.37327 Eigenvalues --- 0.40237 0.42655 0.42933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54256031D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09797 -2.05381 1.37245 -0.30356 -0.11305 Iteration 1 RMS(Cart)= 0.01190893 RMS(Int)= 0.00008303 Iteration 2 RMS(Cart)= 0.00008494 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.00004 0.00029 -0.00019 0.00010 2.06283 R2 2.06168 0.00022 0.00083 -0.00008 0.00075 2.06243 R3 2.06296 0.00001 0.00007 -0.00012 -0.00006 2.06290 R4 3.44147 0.00044 0.00030 0.00074 0.00104 3.44251 R5 2.06259 0.00007 0.00045 -0.00026 0.00019 2.06278 R6 2.06261 0.00007 0.00014 -0.00001 0.00013 2.06274 R7 2.06186 0.00016 0.00059 -0.00008 0.00051 2.06237 R8 3.44453 0.00004 0.00123 -0.00060 0.00063 3.44516 R9 2.06272 0.00006 0.00023 -0.00015 0.00009 2.06281 R10 2.06202 0.00012 0.00047 -0.00007 0.00040 2.06242 R11 2.06244 0.00012 0.00040 -0.00009 0.00031 2.06274 R12 3.44383 0.00011 0.00146 -0.00049 0.00096 3.44479 A1 1.94091 -0.00012 -0.00176 -0.00021 -0.00199 1.93892 A2 1.90700 0.00013 0.00172 0.00070 0.00239 1.90939 A3 1.87177 0.00002 0.00086 -0.00044 0.00040 1.87217 A4 1.93948 -0.00009 -0.00067 -0.00020 -0.00088 1.93861 A5 1.93162 -0.00003 -0.00031 -0.00096 -0.00127 1.93035 A6 1.87046 0.00011 0.00039 0.00117 0.00154 1.87200 A7 1.90883 0.00004 0.00129 0.00002 0.00131 1.91014 A8 1.94073 -0.00016 -0.00129 -0.00013 -0.00142 1.93931 A9 1.87047 0.00012 0.00109 -0.00023 0.00086 1.87133 A10 1.93989 -0.00010 -0.00021 -0.00046 -0.00067 1.93922 A11 1.87229 -0.00002 -0.00063 0.00057 -0.00006 1.87222 A12 1.92907 0.00012 -0.00015 0.00026 0.00011 1.92917 A13 1.93966 -0.00010 -0.00071 0.00001 -0.00070 1.93896 A14 1.90872 0.00004 0.00155 -0.00021 0.00134 1.91006 A15 1.86944 0.00022 0.00077 0.00110 0.00187 1.87131 A16 1.94035 -0.00008 -0.00080 -0.00017 -0.00098 1.93937 A17 1.92976 0.00001 -0.00010 -0.00032 -0.00043 1.92933 A18 1.87338 -0.00008 -0.00061 -0.00038 -0.00100 1.87237 A19 1.79467 -0.00014 -0.00058 -0.00076 -0.00137 1.79330 A20 1.79642 -0.00020 -0.00185 -0.00049 -0.00235 1.79407 A21 1.79064 0.00029 0.00018 0.00140 0.00154 1.79217 D1 -3.07204 0.00009 0.01691 0.00156 0.01847 -3.05357 D2 -1.21564 0.00029 0.01628 0.00268 0.01898 -1.19666 D3 -0.95212 -0.00007 0.01509 0.00046 0.01554 -0.93658 D4 0.90427 0.00013 0.01447 0.00157 0.01605 0.92032 D5 1.16523 -0.00013 0.01433 0.00038 0.01469 1.17992 D6 3.02162 0.00007 0.01371 0.00149 0.01520 3.03682 D7 3.06380 -0.00018 -0.02203 0.00169 -0.02035 3.04345 D8 1.20298 -0.00002 -0.01990 0.00202 -0.01789 1.18509 D9 -1.17107 -0.00008 -0.02030 0.00189 -0.01841 -1.18948 D10 -3.03189 0.00009 -0.01818 0.00222 -0.01595 -3.04784 D11 0.94643 -0.00014 -0.02105 0.00183 -0.01922 0.92721 D12 -0.91440 0.00003 -0.01892 0.00216 -0.01675 -0.93115 D13 -3.05165 0.00010 0.00597 0.00351 0.00948 -3.04217 D14 -1.19217 -0.00001 0.00479 0.00297 0.00777 -1.18440 D15 -0.93582 0.00013 0.00554 0.00402 0.00955 -0.92627 D16 0.92366 0.00001 0.00435 0.00349 0.00784 0.93150 D17 1.18333 -0.00002 0.00409 0.00338 0.00747 1.19079 D18 3.04280 -0.00013 0.00290 0.00285 0.00576 3.04856 Item Value Threshold Converged? Maximum Force 0.000443 0.000015 NO RMS Force 0.000134 0.000010 NO Maximum Displacement 0.034289 0.000060 NO RMS Displacement 0.011911 0.000040 NO Predicted change in Energy=-6.019102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576555 1.214248 0.003447 2 1 0 -0.089687 2.149466 0.286163 3 1 0 -0.575475 1.082782 -1.079997 4 1 0 -1.593743 1.200834 0.399467 5 6 0 -0.470925 -1.627818 0.143175 6 1 0 0.090047 -2.490791 0.506667 7 1 0 -1.484474 -1.656825 0.547370 8 1 0 -0.483509 -1.598210 -0.947708 9 6 0 1.937523 -0.122831 -0.058111 10 1 0 2.510566 -0.978509 0.303847 11 1 0 1.786092 -0.179719 -1.137442 12 1 0 2.449341 0.800591 0.219073 13 16 0 0.336865 -0.137482 0.814049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091605 0.000000 3 H 1.091391 1.800055 0.000000 4 H 1.091642 1.781832 1.799894 0.000000 5 C 2.847460 3.799167 2.975641 3.054125 0.000000 6 H 3.798013 4.648969 3.966213 4.058908 1.091576 7 H 3.059939 4.062205 3.313616 2.863569 1.091557 8 H 2.970400 3.965175 2.685829 3.298810 1.091358 9 C 2.848186 3.064545 2.968655 3.798856 2.847126 10 H 3.798518 4.067659 3.960757 4.648013 3.055602 11 H 2.971006 3.312145 2.678471 3.961224 2.971716 12 H 3.061643 2.875870 3.304047 4.066849 3.798801 13 S 1.821699 2.385527 2.430806 2.385417 1.823102 6 7 8 9 10 6 H 0.000000 7 H 1.782210 0.000000 8 H 1.800243 1.800174 0.000000 9 C 3.056039 3.798659 2.971451 0.000000 10 H 2.861301 4.059527 3.303771 1.091594 0.000000 11 H 3.304650 3.964471 2.683133 1.091387 1.800068 12 H 4.059824 4.649900 3.964497 1.091557 1.782171 13 S 2.386098 2.386796 2.431158 1.822906 2.385919 11 12 13 11 H 0.000000 12 H 1.800290 0.000000 13 S 2.431123 2.386741 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9099644 5.9053258 3.6668609 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9476669802 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000860 -0.000851 0.001007 Rot= 1.000000 0.000092 0.000692 -0.000077 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-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) = -517.683272424 A.U. after 10 cycles NFock= 10 Conv=0.45D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155041 0.000264097 -0.000095251 2 1 0.000026838 -0.000007575 -0.000031084 3 1 -0.000003007 -0.000024768 0.000001829 4 1 0.000020412 -0.000006424 0.000007783 5 6 0.000085342 0.000137602 0.000071185 6 1 -0.000021349 -0.000024750 -0.000023626 7 1 -0.000004713 0.000017542 0.000003184 8 1 -0.000008340 -0.000031950 -0.000005720 9 6 -0.000081066 0.000001390 0.000065380 10 1 0.000018687 0.000016644 -0.000004113 11 1 0.000025141 0.000012275 -0.000004189 12 1 -0.000015344 0.000021657 -0.000012658 13 16 0.000112440 -0.000375741 0.000027282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375741 RMS 0.000088845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274644 RMS 0.000050775 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 14 15 16 17 18 19 20 DE= -1.07D-05 DEPred=-6.02D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 5.0454D+00 1.9109D-01 Trust test= 1.77D+00 RLast= 6.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00294 0.02335 0.05115 0.06906 Eigenvalues --- 0.07531 0.08398 0.08429 0.08801 0.08863 Eigenvalues --- 0.10910 0.13587 0.14511 0.15860 0.15942 Eigenvalues --- 0.15963 0.16002 0.16005 0.16248 0.16713 Eigenvalues --- 0.18118 0.27637 0.36331 0.37087 0.37227 Eigenvalues --- 0.37230 0.37232 0.37234 0.37245 0.37303 Eigenvalues --- 0.39036 0.42652 0.42779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.78863096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23024 -0.27822 -0.02870 0.14333 -0.06666 Iteration 1 RMS(Cart)= 0.00167336 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 0.00001 -0.00002 -0.00001 2.06282 R2 2.06243 0.00000 0.00018 -0.00013 0.00005 2.06248 R3 2.06290 -0.00002 -0.00003 -0.00004 -0.00007 2.06284 R4 3.44251 0.00027 0.00051 0.00045 0.00096 3.44347 R5 2.06278 0.00000 0.00005 -0.00003 0.00001 2.06279 R6 2.06274 0.00001 0.00004 -0.00001 0.00002 2.06277 R7 2.06237 0.00001 0.00013 -0.00007 0.00006 2.06242 R8 3.44516 -0.00012 0.00002 -0.00030 -0.00029 3.44488 R9 2.06281 0.00000 0.00000 -0.00003 -0.00003 2.06278 R10 2.06242 0.00000 0.00011 -0.00007 0.00004 2.06246 R11 2.06274 0.00001 0.00010 -0.00006 0.00005 2.06279 R12 3.44479 -0.00007 0.00012 -0.00018 -0.00007 3.44473 A1 1.93892 0.00000 -0.00046 0.00031 -0.00015 1.93877 A2 1.90939 0.00002 0.00070 -0.00020 0.00050 1.90990 A3 1.87217 0.00000 0.00001 -0.00003 -0.00002 1.87216 A4 1.93861 0.00001 -0.00024 0.00027 0.00003 1.93864 A5 1.93035 -0.00003 -0.00018 -0.00022 -0.00039 1.92995 A6 1.87200 -0.00001 0.00020 -0.00016 0.00004 1.87204 A7 1.91014 -0.00001 0.00033 -0.00024 0.00010 1.91024 A8 1.93931 -0.00004 -0.00042 0.00006 -0.00036 1.93895 A9 1.87133 0.00006 0.00037 0.00014 0.00051 1.87184 A10 1.93922 -0.00001 -0.00016 0.00005 -0.00012 1.93910 A11 1.87222 -0.00004 -0.00028 -0.00017 -0.00046 1.87176 A12 1.92917 0.00004 0.00020 0.00015 0.00035 1.92952 A13 1.93896 -0.00001 -0.00005 0.00007 0.00003 1.93899 A14 1.91006 0.00000 0.00036 -0.00021 0.00015 1.91021 A15 1.87131 0.00003 0.00045 0.00001 0.00046 1.87177 A16 1.93937 -0.00002 -0.00036 -0.00003 -0.00039 1.93898 A17 1.92933 0.00004 0.00001 0.00027 0.00027 1.92961 A18 1.87237 -0.00003 -0.00039 -0.00012 -0.00052 1.87186 A19 1.79330 0.00000 -0.00027 0.00021 -0.00006 1.79324 A20 1.79407 -0.00005 -0.00056 -0.00001 -0.00057 1.79350 A21 1.79217 0.00008 0.00082 0.00009 0.00091 1.79309 D1 -3.05357 0.00000 0.00138 0.00085 0.00223 -3.05134 D2 -1.19666 0.00007 0.00201 0.00101 0.00302 -1.19365 D3 -0.93658 -0.00001 0.00072 0.00109 0.00181 -0.93478 D4 0.92032 0.00005 0.00135 0.00124 0.00259 0.92292 D5 1.17992 -0.00002 0.00045 0.00118 0.00163 1.18155 D6 3.03682 0.00004 0.00108 0.00134 0.00242 3.03924 D7 3.04345 -0.00001 -0.00186 -0.00028 -0.00215 3.04130 D8 1.18509 0.00003 -0.00144 -0.00036 -0.00180 1.18329 D9 -1.18948 -0.00001 -0.00144 -0.00058 -0.00201 -1.19149 D10 -3.04784 0.00003 -0.00101 -0.00065 -0.00166 -3.04951 D11 0.92721 -0.00002 -0.00170 -0.00054 -0.00223 0.92498 D12 -0.93115 0.00001 -0.00127 -0.00062 -0.00189 -0.93304 D13 -3.04217 -0.00002 -0.00030 -0.00107 -0.00137 -3.04354 D14 -1.18440 -0.00002 -0.00050 -0.00083 -0.00133 -1.18573 D15 -0.92627 0.00001 -0.00007 -0.00082 -0.00089 -0.92716 D16 0.93150 0.00001 -0.00027 -0.00057 -0.00084 0.93065 D17 1.19079 -0.00002 -0.00075 -0.00077 -0.00152 1.18927 D18 3.04856 -0.00002 -0.00095 -0.00053 -0.00148 3.04708 Item Value Threshold Converged? Maximum Force 0.000275 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.004782 0.000060 NO RMS Displacement 0.001673 0.000040 NO Predicted change in Energy=-4.023896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576306 1.214142 0.003226 2 1 0 -0.087748 2.148974 0.284274 3 1 0 -0.576422 1.081445 -1.080096 4 1 0 -1.593070 1.202146 0.400282 5 6 0 -0.471454 -1.628169 0.142906 6 1 0 0.090091 -2.491663 0.504293 7 1 0 -1.484318 -1.657517 0.548822 8 1 0 -0.486039 -1.597669 -0.947958 9 6 0 1.937708 -0.122513 -0.057452 10 1 0 2.511861 -0.977279 0.304854 11 1 0 1.787036 -0.179600 -1.136899 12 1 0 2.447973 0.801813 0.219679 13 16 0 0.336752 -0.138373 0.814068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091599 0.000000 3 H 1.091419 1.799980 0.000000 4 H 1.091607 1.782116 1.799906 0.000000 5 C 2.847673 3.799214 2.974687 3.055315 0.000000 6 H 3.798440 4.649252 3.965051 4.060550 1.091583 7 H 3.060815 4.063222 3.313542 2.865582 1.091569 8 H 2.969710 3.964135 2.683892 3.298822 1.091388 9 C 2.847911 3.062499 2.969203 3.798767 2.848018 10 H 3.798695 4.065938 3.961556 4.648598 3.057786 11 H 2.971159 3.310106 2.679439 3.961977 2.972715 12 H 3.059923 2.872089 3.303721 4.064838 3.799179 13 S 1.822207 2.385968 2.430987 2.385880 1.822950 6 7 8 9 10 6 H 0.000000 7 H 1.782287 0.000000 8 H 1.800052 1.800137 0.000000 9 C 3.056488 3.799219 2.973825 0.000000 10 H 2.863233 4.060997 3.307844 1.091579 0.000000 11 H 3.304356 3.965811 2.685794 1.091406 1.800088 12 H 4.060492 4.649683 3.966020 1.091581 1.782275 13 S 2.386372 2.386304 2.431309 1.822871 2.386244 11 12 13 11 H 0.000000 12 H 1.800086 0.000000 13 S 2.431315 2.386315 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074946 5.9063937 3.6662009 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9371414350 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000004 -0.000531 0.000003 Rot= 1.000000 -0.000069 0.000077 0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273080 A.U. after 8 cycles NFock= 8 Conv=0.65D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076436 0.000122130 -0.000089259 2 1 0.000007335 -0.000012955 0.000002989 3 1 -0.000004198 -0.000022571 0.000019402 4 1 0.000014336 0.000007506 0.000022363 5 6 0.000055527 0.000097287 0.000002424 6 1 -0.000015274 -0.000000185 0.000016462 7 1 -0.000003055 -0.000006905 -0.000004381 8 1 0.000002429 -0.000004975 0.000008809 9 6 -0.000074716 0.000023162 0.000015635 10 1 0.000007912 0.000011800 0.000010744 11 1 0.000003845 -0.000006891 0.000008232 12 1 0.000005418 -0.000004175 -0.000000407 13 16 0.000076879 -0.000203230 -0.000013013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203230 RMS 0.000050155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119154 RMS 0.000025447 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -6.56D-07 DEPred=-4.02D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.34D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00227 0.00301 0.01713 0.05252 0.06924 Eigenvalues --- 0.07741 0.08328 0.08438 0.08798 0.08837 Eigenvalues --- 0.10901 0.12009 0.14467 0.15582 0.15931 Eigenvalues --- 0.15951 0.16001 0.16045 0.16451 0.16688 Eigenvalues --- 0.17832 0.27874 0.35245 0.36459 0.37214 Eigenvalues --- 0.37231 0.37231 0.37236 0.37254 0.37294 Eigenvalues --- 0.37369 0.39593 0.42682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.08983811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74743 -0.81385 0.05844 0.03540 -0.02742 Iteration 1 RMS(Cart)= 0.00082594 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 -0.00001 -0.00002 -0.00001 -0.00003 2.06279 R2 2.06248 -0.00002 -0.00004 0.00000 -0.00004 2.06244 R3 2.06284 -0.00001 -0.00004 0.00001 -0.00003 2.06280 R4 3.44347 0.00012 0.00055 0.00015 0.00070 3.44417 R5 2.06279 0.00000 -0.00002 0.00001 0.00000 2.06279 R6 2.06277 0.00000 0.00000 0.00002 0.00003 2.06279 R7 2.06242 -0.00001 -0.00001 0.00000 -0.00001 2.06242 R8 3.44488 -0.00010 -0.00029 -0.00022 -0.00051 3.44437 R9 2.06278 0.00000 -0.00003 0.00003 0.00000 2.06278 R10 2.06246 -0.00001 -0.00002 0.00000 -0.00001 2.06244 R11 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R12 3.44473 -0.00007 -0.00017 -0.00017 -0.00034 3.44439 A1 1.93877 0.00002 0.00008 0.00009 0.00016 1.93893 A2 1.90990 0.00000 0.00011 0.00003 0.00014 1.91004 A3 1.87216 -0.00001 -0.00006 -0.00012 -0.00018 1.87198 A4 1.93864 0.00002 0.00011 0.00007 0.00018 1.93882 A5 1.92995 -0.00002 -0.00015 -0.00010 -0.00025 1.92970 A6 1.87204 -0.00001 -0.00010 0.00002 -0.00008 1.87196 A7 1.91024 -0.00001 -0.00007 -0.00011 -0.00018 1.91006 A8 1.93895 0.00000 -0.00012 0.00007 -0.00006 1.93889 A9 1.87184 0.00000 0.00026 -0.00012 0.00014 1.87198 A10 1.93910 -0.00001 -0.00002 -0.00009 -0.00011 1.93900 A11 1.87176 0.00001 -0.00031 0.00029 -0.00002 1.87174 A12 1.92952 0.00001 0.00025 -0.00002 0.00023 1.92975 A13 1.93899 0.00000 0.00008 -0.00006 0.00001 1.93900 A14 1.91021 -0.00001 -0.00004 -0.00012 -0.00016 1.91005 A15 1.87177 0.00000 0.00015 0.00002 0.00017 1.87194 A16 1.93898 0.00000 -0.00017 0.00006 -0.00010 1.93888 A17 1.92961 0.00001 0.00026 -0.00008 0.00018 1.92978 A18 1.87186 0.00001 -0.00028 0.00019 -0.00009 1.87176 A19 1.79324 0.00000 0.00011 -0.00016 -0.00005 1.79318 A20 1.79350 -0.00001 -0.00015 -0.00006 -0.00021 1.79329 A21 1.79309 0.00001 0.00049 -0.00004 0.00045 1.79354 D1 -3.05134 0.00001 0.00072 0.00076 0.00148 -3.04986 D2 -1.19365 0.00001 0.00123 0.00065 0.00188 -1.19176 D3 -0.93478 0.00001 0.00069 0.00073 0.00142 -0.93336 D4 0.92292 0.00002 0.00120 0.00062 0.00182 0.92474 D5 1.18155 0.00001 0.00067 0.00077 0.00144 1.18299 D6 3.03924 0.00002 0.00118 0.00066 0.00185 3.04109 D7 3.04130 0.00001 -0.00003 0.00033 0.00030 3.04161 D8 1.18329 0.00002 -0.00005 0.00046 0.00041 1.18370 D9 -1.19149 0.00000 -0.00013 0.00029 0.00016 -1.19133 D10 -3.04951 0.00001 -0.00015 0.00041 0.00027 -3.04924 D11 0.92498 0.00001 -0.00019 0.00034 0.00015 0.92513 D12 -0.93304 0.00001 -0.00021 0.00047 0.00026 -0.93278 D13 -3.04354 -0.00001 -0.00062 -0.00018 -0.00080 -3.04434 D14 -1.18573 -0.00001 -0.00040 -0.00038 -0.00079 -1.18652 D15 -0.92716 -0.00001 -0.00028 -0.00029 -0.00058 -0.92773 D16 0.93065 -0.00001 -0.00007 -0.00049 -0.00056 0.93009 D17 1.18927 0.00000 -0.00051 -0.00015 -0.00066 1.18862 D18 3.04708 0.00000 -0.00029 -0.00035 -0.00064 3.04644 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.002169 0.000060 NO RMS Displacement 0.000826 0.000040 NO Predicted change in Energy=-1.542495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576329 1.214098 0.003205 2 1 0 -0.086618 2.148609 0.283256 3 1 0 -0.577570 1.080572 -1.079993 4 1 0 -1.592626 1.203024 0.401430 5 6 0 -0.471534 -1.628243 0.142649 6 1 0 0.089609 -2.491997 0.504036 7 1 0 -1.484454 -1.657408 0.548477 8 1 0 -0.486127 -1.597822 -0.948213 9 6 0 1.937703 -0.122334 -0.057243 10 1 0 2.512454 -0.976612 0.305262 11 1 0 1.787397 -0.179565 -1.136727 12 1 0 2.447367 0.802335 0.219888 13 16 0 0.336793 -0.138916 0.813973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091398 1.800051 0.000000 4 H 1.091589 1.782177 1.799986 0.000000 5 C 2.847688 3.799018 2.973849 3.056123 0.000000 6 H 3.798611 4.649196 3.964533 4.061234 1.091583 7 H 3.060647 4.063256 3.312233 2.866251 1.091583 8 H 2.969886 3.963819 2.683192 3.300092 1.091384 9 C 2.847816 3.061208 2.969781 3.798707 2.848182 10 H 3.798819 4.064808 3.962220 4.648844 3.058635 11 H 2.971353 3.308879 2.680342 3.962579 2.972918 12 H 3.059287 2.870113 3.304142 4.063872 3.799165 13 S 1.822576 2.386150 2.431115 2.386138 1.822680 6 7 8 9 10 6 H 0.000000 7 H 1.782186 0.000000 8 H 1.800013 1.800080 0.000000 9 C 3.057088 3.799277 2.974196 0.000000 10 H 2.864626 4.061762 3.308865 1.091577 0.000000 11 H 3.304834 3.965973 2.686243 1.091399 1.800089 12 H 4.061082 4.649465 3.966182 1.091592 1.782183 13 S 2.386242 2.386052 2.431235 1.822691 2.386215 11 12 13 11 H 0.000000 12 H 1.800026 0.000000 13 S 2.431282 2.386087 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9079317 5.9061465 3.6661202 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9381352409 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000023 -0.000291 -0.000068 Rot= 1.000000 -0.000055 0.000021 -0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273337 A.U. after 8 cycles NFock= 8 Conv=0.31D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011618 0.000021338 -0.000020278 2 1 0.000001862 -0.000003331 0.000000099 3 1 -0.000006172 -0.000011228 0.000009270 4 1 0.000006357 0.000007833 0.000016594 5 6 0.000017908 0.000018142 -0.000021286 6 1 -0.000005417 0.000000135 0.000016242 7 1 -0.000000114 -0.000001848 -0.000005815 8 1 0.000008974 0.000001865 0.000003555 9 6 -0.000018340 0.000017630 -0.000007806 10 1 0.000000289 0.000001266 0.000008069 11 1 -0.000002125 -0.000011792 0.000003223 12 1 0.000002122 -0.000004951 0.000000353 13 16 0.000006274 -0.000035060 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035060 RMS 0.000011772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023590 RMS 0.000009478 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -2.57D-07 DEPred=-1.54D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.61D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00237 0.00293 0.00856 0.04941 0.06921 Eigenvalues --- 0.07890 0.08428 0.08483 0.08794 0.08814 Eigenvalues --- 0.10839 0.14411 0.14793 0.15455 0.15889 Eigenvalues --- 0.15950 0.16000 0.16091 0.16377 0.16793 Eigenvalues --- 0.17598 0.28085 0.33791 0.36355 0.37118 Eigenvalues --- 0.37227 0.37233 0.37236 0.37244 0.37283 Eigenvalues --- 0.37300 0.39122 0.42682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.08401548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83445 -0.92309 0.02638 0.09011 -0.02785 Iteration 1 RMS(Cart)= 0.00085806 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 -0.00002 0.00000 -0.00002 2.06278 R2 2.06244 -0.00001 -0.00008 0.00003 -0.00005 2.06239 R3 2.06280 0.00000 -0.00002 0.00000 -0.00002 2.06279 R4 3.44417 0.00001 0.00041 0.00001 0.00043 3.44460 R5 2.06279 0.00000 0.00000 0.00002 0.00001 2.06280 R6 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R7 2.06242 0.00000 -0.00004 0.00002 -0.00002 2.06240 R8 3.44437 -0.00002 -0.00036 0.00003 -0.00033 3.44403 R9 2.06278 0.00000 0.00000 0.00002 0.00001 2.06279 R10 2.06244 0.00000 -0.00004 0.00002 -0.00002 2.06243 R11 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R12 3.44439 -0.00002 -0.00026 0.00002 -0.00024 3.44415 A1 1.93893 0.00001 0.00025 -0.00007 0.00018 1.93912 A2 1.91004 0.00000 -0.00007 0.00007 0.00000 1.91004 A3 1.87198 0.00000 -0.00012 0.00001 -0.00011 1.87187 A4 1.93882 0.00001 0.00021 -0.00003 0.00018 1.93900 A5 1.92970 -0.00001 -0.00018 0.00001 -0.00016 1.92954 A6 1.87196 -0.00001 -0.00012 0.00000 -0.00012 1.87184 A7 1.91006 0.00000 -0.00021 0.00004 -0.00017 1.90989 A8 1.93889 0.00001 0.00009 -0.00005 0.00004 1.93893 A9 1.87198 -0.00001 -0.00002 0.00004 0.00003 1.87201 A10 1.93900 0.00000 -0.00002 -0.00002 -0.00004 1.93896 A11 1.87174 0.00001 0.00008 -0.00001 0.00006 1.87181 A12 1.92975 -0.00001 0.00008 -0.00001 0.00007 1.92982 A13 1.93900 0.00000 0.00003 -0.00005 -0.00002 1.93898 A14 1.91005 0.00000 -0.00020 0.00006 -0.00014 1.90991 A15 1.87194 -0.00001 -0.00003 0.00001 -0.00002 1.87192 A16 1.93888 0.00001 0.00004 0.00001 0.00005 1.93893 A17 1.92978 0.00000 0.00011 -0.00003 0.00008 1.92987 A18 1.87176 0.00001 0.00005 0.00000 0.00005 1.87181 A19 1.79318 0.00001 0.00003 0.00001 0.00004 1.79322 A20 1.79329 0.00001 -0.00003 0.00003 0.00000 1.79329 A21 1.79354 -0.00002 0.00008 -0.00011 -0.00004 1.79350 D1 -3.04986 0.00002 0.00080 0.00059 0.00139 -3.04847 D2 -1.19176 0.00000 0.00088 0.00048 0.00137 -1.19040 D3 -0.93336 0.00002 0.00093 0.00052 0.00146 -0.93190 D4 0.92474 0.00000 0.00101 0.00041 0.00143 0.92617 D5 1.18299 0.00002 0.00101 0.00050 0.00151 1.18450 D6 3.04109 0.00000 0.00109 0.00039 0.00148 3.04257 D7 3.04161 0.00001 0.00080 0.00047 0.00128 3.04288 D8 1.18370 0.00001 0.00081 0.00047 0.00128 1.18498 D9 -1.19133 0.00001 0.00059 0.00054 0.00113 -1.19021 D10 -3.04924 0.00000 0.00059 0.00054 0.00113 -3.04811 D11 0.92513 0.00001 0.00066 0.00051 0.00117 0.92629 D12 -0.93278 0.00001 0.00066 0.00051 0.00117 -0.93161 D13 -3.04434 -0.00001 -0.00039 -0.00006 -0.00045 -3.04479 D14 -1.18652 0.00000 -0.00034 -0.00008 -0.00042 -1.18694 D15 -0.92773 -0.00001 -0.00030 -0.00013 -0.00043 -0.92817 D16 0.93009 -0.00001 -0.00026 -0.00015 -0.00041 0.92968 D17 1.18862 0.00000 -0.00016 -0.00014 -0.00029 1.18832 D18 3.04644 0.00000 -0.00011 -0.00016 -0.00027 3.04617 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.002554 0.000060 NO RMS Displacement 0.000858 0.000040 NO Predicted change in Energy=-7.235335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576503 1.214177 0.003355 2 1 0 -0.085906 2.148476 0.282519 3 1 0 -0.578884 1.079953 -1.079729 4 1 0 -1.592327 1.203838 0.402781 5 6 0 -0.471318 -1.628251 0.142379 6 1 0 0.089093 -2.492109 0.504668 7 1 0 -1.484643 -1.657017 0.547234 8 1 0 -0.484882 -1.598244 -0.948499 9 6 0 1.937587 -0.122298 -0.057225 10 1 0 2.512551 -0.976368 0.305451 11 1 0 1.787381 -0.179754 -1.136702 12 1 0 2.447120 0.802467 0.219825 13 16 0 0.336797 -0.139131 0.813941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091574 0.000000 3 H 1.091372 1.800135 0.000000 4 H 1.091580 1.782163 1.800070 0.000000 5 C 2.847768 3.798927 2.973127 3.056992 0.000000 6 H 3.798801 4.649194 3.964358 4.061722 1.091589 7 H 3.060110 4.063042 3.310349 2.866523 1.091586 8 H 2.970544 3.963899 2.683057 3.302129 1.091375 9 C 2.847891 3.060452 2.970445 3.798755 2.847905 10 H 3.798947 4.064130 3.962846 4.648956 3.058598 11 H 2.971653 3.308179 2.681290 3.963176 2.972527 12 H 3.059193 2.869128 3.304926 4.063460 3.798904 13 S 1.822802 2.386260 2.431177 2.386239 1.822504 6 7 8 9 10 6 H 0.000000 7 H 1.782087 0.000000 8 H 1.800038 1.800053 0.000000 9 C 3.057558 3.798998 2.973406 0.000000 10 H 2.865363 4.061933 3.308130 1.091583 0.000000 11 H 3.305339 3.965360 2.685277 1.091391 1.800075 12 H 4.061485 4.649195 3.965480 1.091591 1.782096 13 S 2.386108 2.385948 2.431123 1.822565 2.386092 11 12 13 11 H 0.000000 12 H 1.800050 0.000000 13 S 2.431225 2.386011 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9075069 5.9068811 3.6662191 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9404191041 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000021 -0.000087 -0.000019 Rot= 1.000000 -0.000043 0.000002 -0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273467 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028067 -0.000047177 0.000035650 2 1 0.000004459 0.000002812 -0.000007611 3 1 -0.000009348 0.000001909 -0.000004421 4 1 -0.000001303 0.000005194 0.000004884 5 6 -0.000016647 -0.000030932 -0.000017368 6 1 0.000001698 0.000002231 0.000006016 7 1 -0.000002653 0.000002439 -0.000007309 8 1 0.000008367 0.000000936 -0.000002576 9 6 0.000026040 0.000011769 -0.000006108 10 1 -0.000002905 -0.000002950 0.000001891 11 1 -0.000002944 -0.000006737 -0.000002221 12 1 -0.000000810 0.000000572 -0.000004984 13 16 -0.000032020 0.000059933 0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059933 RMS 0.000017432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051322 RMS 0.000010757 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -1.31D-07 DEPred=-7.24D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.74D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00290 0.00452 0.05155 0.06791 Eigenvalues --- 0.07381 0.08427 0.08445 0.08799 0.08897 Eigenvalues --- 0.10881 0.13488 0.14450 0.15878 0.15952 Eigenvalues --- 0.15968 0.16004 0.16205 0.16414 0.16564 Eigenvalues --- 0.17699 0.27579 0.36344 0.37048 0.37223 Eigenvalues --- 0.37232 0.37233 0.37241 0.37250 0.37294 Eigenvalues --- 0.38861 0.42683 0.45931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.37407789D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03546 -1.46176 0.43291 0.00784 -0.01445 Iteration 1 RMS(Cart)= 0.00087483 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00001 0.00001 0.00000 2.06277 R2 2.06239 0.00000 -0.00002 0.00001 -0.00001 2.06238 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 R4 3.44460 -0.00005 0.00017 -0.00008 0.00009 3.44469 R5 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06281 R6 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R7 2.06240 0.00000 -0.00001 0.00001 0.00000 2.06240 R8 3.44403 0.00003 -0.00012 0.00005 -0.00007 3.44397 R9 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06280 R10 2.06243 0.00000 0.00000 0.00001 0.00000 2.06243 R11 2.06281 0.00000 -0.00001 0.00000 -0.00001 2.06280 R12 3.44415 0.00002 -0.00009 0.00004 -0.00005 3.44410 A1 1.93912 -0.00001 0.00009 -0.00006 0.00004 1.93915 A2 1.91004 0.00000 -0.00002 0.00003 0.00001 1.91005 A3 1.87187 0.00000 -0.00003 -0.00001 -0.00005 1.87183 A4 1.93900 0.00000 0.00010 -0.00004 0.00006 1.93906 A5 1.92954 0.00001 -0.00008 0.00008 -0.00001 1.92953 A6 1.87184 0.00000 -0.00007 0.00001 -0.00006 1.87178 A7 1.90989 0.00000 -0.00008 0.00004 -0.00004 1.90985 A8 1.93893 0.00000 0.00005 -0.00002 0.00003 1.93896 A9 1.87201 -0.00001 -0.00002 -0.00002 -0.00004 1.87196 A10 1.93896 0.00000 0.00000 -0.00001 -0.00002 1.93895 A11 1.87181 0.00001 0.00007 0.00003 0.00010 1.87191 A12 1.92982 -0.00001 -0.00002 -0.00001 -0.00003 1.92979 A13 1.93898 0.00000 -0.00004 0.00000 -0.00004 1.93894 A14 1.90991 0.00000 -0.00006 0.00004 -0.00003 1.90988 A15 1.87192 -0.00001 -0.00006 -0.00001 -0.00007 1.87185 A16 1.93893 0.00000 0.00008 -0.00004 0.00004 1.93897 A17 1.92987 0.00000 0.00001 -0.00001 -0.00001 1.92986 A18 1.87181 0.00001 0.00007 0.00003 0.00010 1.87191 A19 1.79322 0.00000 0.00004 -0.00003 0.00001 1.79323 A20 1.79329 0.00001 0.00005 -0.00001 0.00004 1.79333 A21 1.79350 -0.00001 -0.00020 0.00008 -0.00012 1.79338 D1 -3.04847 0.00001 0.00110 0.00031 0.00141 -3.04706 D2 -1.19040 0.00000 0.00091 0.00039 0.00129 -1.18911 D3 -0.93190 0.00001 0.00114 0.00028 0.00142 -0.93049 D4 0.92617 0.00000 0.00095 0.00035 0.00130 0.92747 D5 1.18450 0.00001 0.00117 0.00028 0.00145 1.18595 D6 3.04257 0.00000 0.00098 0.00036 0.00134 3.04391 D7 3.04288 0.00001 0.00089 0.00040 0.00129 3.04417 D8 1.18498 0.00000 0.00088 0.00040 0.00128 1.18626 D9 -1.19021 0.00001 0.00082 0.00046 0.00128 -1.18893 D10 -3.04811 0.00000 0.00082 0.00045 0.00126 -3.04685 D11 0.92629 0.00001 0.00085 0.00045 0.00130 0.92760 D12 -0.93161 0.00000 0.00085 0.00044 0.00129 -0.93032 D13 -3.04479 0.00000 0.00001 -0.00019 -0.00018 -3.04497 D14 -1.18694 0.00000 0.00000 -0.00019 -0.00019 -1.18713 D15 -0.92817 -0.00001 -0.00007 -0.00020 -0.00027 -0.92844 D16 0.92968 -0.00001 -0.00008 -0.00021 -0.00028 0.92940 D17 1.18832 0.00000 0.00007 -0.00024 -0.00017 1.18815 D18 3.04617 0.00000 0.00007 -0.00025 -0.00018 3.04600 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.002675 0.000060 NO RMS Displacement 0.000875 0.000040 NO Predicted change in Energy=-3.617149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576662 1.214188 0.003571 2 1 0 -0.085264 2.148351 0.281773 3 1 0 -0.580210 1.079383 -1.079433 4 1 0 -1.592058 1.204569 0.404097 5 6 0 -0.471131 -1.628275 0.142142 6 1 0 0.088606 -2.492162 0.505414 7 1 0 -1.484922 -1.656617 0.545859 8 1 0 -0.483467 -1.598681 -0.948761 9 6 0 1.937521 -0.122243 -0.057215 10 1 0 2.512532 -0.976253 0.305544 11 1 0 1.787298 -0.179871 -1.136681 12 1 0 2.447049 0.802555 0.219720 13 16 0 0.336773 -0.139204 0.813970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091573 0.000000 3 H 1.091367 1.800152 0.000000 4 H 1.091578 1.782167 1.800103 0.000000 5 C 2.847795 3.798855 2.972467 3.057794 0.000000 6 H 3.798876 4.649152 3.964214 4.062107 1.091592 7 H 3.059498 4.062828 3.308439 2.866698 1.091588 8 H 2.971170 3.963967 2.682995 3.304151 1.091375 9 C 2.847957 3.059767 2.971163 3.798838 2.847715 10 H 3.798991 4.063528 3.963439 4.649016 3.058443 11 H 2.971848 3.307434 2.682181 3.963675 2.972165 12 H 3.059246 2.868384 3.305863 4.063249 3.798779 13 S 1.822849 2.386265 2.431211 2.386233 1.822469 6 7 8 9 10 6 H 0.000000 7 H 1.782067 0.000000 8 H 1.800056 1.800044 0.000000 9 C 3.058031 3.798831 2.972525 0.000000 10 H 2.865893 4.062054 3.307069 1.091588 0.000000 11 H 3.305862 3.964737 2.684158 1.091391 1.800056 12 H 4.061900 4.649117 3.964745 1.091587 1.782081 13 S 2.386044 2.386001 2.431068 1.822539 2.386017 11 12 13 11 H 0.000000 12 H 1.800071 0.000000 13 S 2.431197 2.386065 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076418 5.9068423 3.6662996 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9412415837 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000033 -0.000019 0.000037 Rot= 1.000000 -0.000034 0.000001 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273545 A.U. after 7 cycles NFock= 7 Conv=0.34D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039038 -0.000062553 0.000047964 2 1 0.000002122 0.000005168 -0.000008575 3 1 -0.000007740 0.000005676 -0.000006776 4 1 -0.000003311 0.000004805 -0.000001137 5 6 -0.000022486 -0.000044814 -0.000013002 6 1 0.000001764 0.000001548 -0.000000401 7 1 -0.000001160 0.000006142 -0.000003914 8 1 0.000005044 0.000000160 -0.000002489 9 6 0.000036520 0.000001293 -0.000006858 10 1 -0.000001505 -0.000001643 -0.000000995 11 1 -0.000001979 -0.000001298 -0.000002323 12 1 -0.000004283 0.000003361 -0.000003771 13 16 -0.000042023 0.000082155 0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082155 RMS 0.000023068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063916 RMS 0.000012447 Search for a local minimum. Step number 24 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 18 19 20 21 22 23 24 DE= -7.73D-08 DEPred=-3.62D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 4.64D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00287 0.00302 0.05188 0.06700 Eigenvalues --- 0.07191 0.08363 0.08436 0.08800 0.08876 Eigenvalues --- 0.10869 0.11739 0.14425 0.15764 0.15948 Eigenvalues --- 0.15953 0.16008 0.16117 0.16365 0.16858 Eigenvalues --- 0.17662 0.27608 0.36385 0.37027 0.37220 Eigenvalues --- 0.37232 0.37236 0.37242 0.37253 0.37292 Eigenvalues --- 0.38904 0.42683 0.46031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.44156519D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.92690 -2.77263 0.65362 0.33347 -0.14136 Iteration 1 RMS(Cart)= 0.00092458 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00000 0.00002 0.00000 0.00002 2.06279 R2 2.06238 0.00001 0.00004 -0.00001 0.00003 2.06241 R3 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 R4 3.44469 -0.00006 -0.00019 -0.00009 -0.00028 3.44441 R5 2.06281 0.00000 0.00000 -0.00001 0.00000 2.06281 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06240 0.00000 0.00002 -0.00001 0.00001 2.06241 R8 3.44397 0.00005 0.00021 0.00000 0.00021 3.44417 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06244 R11 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R12 3.44410 0.00003 0.00016 -0.00002 0.00015 3.44425 A1 1.93915 -0.00001 -0.00014 0.00001 -0.00013 1.93902 A2 1.91005 0.00000 0.00006 -0.00008 -0.00002 1.91002 A3 1.87183 0.00001 0.00003 0.00002 0.00005 1.87188 A4 1.93906 -0.00001 -0.00007 0.00000 -0.00007 1.93899 A5 1.92953 0.00001 0.00012 0.00002 0.00014 1.92967 A6 1.87178 0.00001 0.00001 0.00003 0.00004 1.87182 A7 1.90985 0.00001 0.00012 -0.00002 0.00010 1.90995 A8 1.93896 0.00000 -0.00003 0.00003 0.00000 1.93897 A9 1.87196 0.00000 -0.00006 0.00003 -0.00003 1.87193 A10 1.93895 0.00000 0.00000 0.00001 0.00001 1.93896 A11 1.87191 0.00000 0.00009 -0.00007 0.00001 1.87192 A12 1.92979 0.00000 -0.00011 0.00002 -0.00010 1.92969 A13 1.93894 0.00000 -0.00006 0.00004 -0.00002 1.93892 A14 1.90988 0.00000 0.00012 -0.00003 0.00009 1.90997 A15 1.87185 0.00000 -0.00008 0.00005 -0.00003 1.87182 A16 1.93897 0.00000 0.00000 0.00001 0.00000 1.93897 A17 1.92986 0.00000 -0.00008 0.00001 -0.00006 1.92980 A18 1.87191 0.00000 0.00010 -0.00008 0.00002 1.87194 A19 1.79323 0.00000 0.00000 0.00002 0.00002 1.79325 A20 1.79333 0.00000 0.00005 0.00001 0.00006 1.79339 A21 1.79338 0.00000 -0.00017 0.00006 -0.00011 1.79327 D1 -3.04706 0.00001 0.00156 0.00002 0.00158 -3.04548 D2 -1.18911 0.00000 0.00140 0.00009 0.00149 -1.18762 D3 -0.93049 0.00000 0.00148 0.00006 0.00154 -0.92895 D4 0.92747 0.00000 0.00132 0.00013 0.00144 0.92891 D5 1.18595 0.00000 0.00148 0.00008 0.00156 1.18751 D6 3.04391 0.00000 0.00131 0.00015 0.00147 3.04537 D7 3.04417 0.00000 0.00104 0.00019 0.00123 3.04540 D8 1.18626 0.00000 0.00104 0.00015 0.00119 1.18745 D9 -1.18893 0.00001 0.00119 0.00014 0.00133 -1.18760 D10 -3.04685 0.00000 0.00119 0.00011 0.00130 -3.04555 D11 0.92760 0.00000 0.00118 0.00012 0.00130 0.92889 D12 -0.93032 0.00000 0.00118 0.00008 0.00126 -0.92906 D13 -3.04497 0.00000 -0.00001 -0.00015 -0.00016 -3.04513 D14 -1.18713 0.00000 -0.00005 -0.00011 -0.00016 -1.18728 D15 -0.92844 0.00000 -0.00018 -0.00007 -0.00024 -0.92869 D16 0.92940 0.00000 -0.00021 -0.00002 -0.00024 0.92916 D17 1.18815 0.00000 -0.00016 -0.00010 -0.00026 1.18789 D18 3.04600 0.00000 -0.00020 -0.00006 -0.00026 3.04574 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.002714 0.000060 NO RMS Displacement 0.000925 0.000040 NO Predicted change in Energy=-7.413247D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576755 1.214092 0.003851 2 1 0 -0.084521 2.148176 0.280878 3 1 0 -0.581647 1.078752 -1.079095 4 1 0 -1.591726 1.205356 0.405486 5 6 0 -0.471029 -1.628383 0.141889 6 1 0 0.088058 -2.492289 0.506110 7 1 0 -1.485290 -1.656183 0.544456 8 1 0 -0.482095 -1.599160 -0.949044 9 6 0 1.937540 -0.122145 -0.057180 10 1 0 2.512603 -0.976088 0.305655 11 1 0 1.787278 -0.179929 -1.136639 12 1 0 2.446941 0.802760 0.219619 13 16 0 0.336710 -0.139222 0.814014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091381 1.800091 0.000000 4 H 1.091584 1.782163 1.800075 0.000000 5 C 2.847788 3.798829 2.971804 3.058679 0.000000 6 H 3.798881 4.649131 3.964052 4.062558 1.091590 7 H 3.058786 4.062607 3.306412 2.866888 1.091585 8 H 2.971759 3.964000 2.682916 3.306258 1.091380 9 C 2.847970 3.058982 2.971997 3.798953 2.847734 10 H 3.798961 4.062842 3.964124 4.649106 3.058491 11 H 2.971979 3.306517 2.683168 3.964194 2.971970 12 H 3.059164 2.867437 3.306837 4.062938 3.798822 13 S 1.822701 2.386180 2.431194 2.386137 1.822579 6 7 8 9 10 6 H 0.000000 7 H 1.782124 0.000000 8 H 1.800062 1.800054 0.000000 9 C 3.058671 3.798817 2.971806 0.000000 10 H 2.866612 4.062352 3.306162 1.091589 0.000000 11 H 3.306506 3.964229 2.683182 1.091398 1.800050 12 H 4.062481 4.649125 3.964120 1.091584 1.782137 13 S 2.386117 2.386109 2.431097 1.822616 2.386060 11 12 13 11 H 0.000000 12 H 1.800075 0.000000 13 S 2.431224 2.386150 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076054 5.9067366 3.6662796 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9402385466 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= -0.000040 -0.000016 0.000058 Rot= 1.000000 -0.000035 0.000005 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273604 A.U. after 7 cycles NFock= 7 Conv=0.59D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015006 -0.000021317 0.000010165 2 1 -0.000001517 0.000001335 -0.000000722 3 1 -0.000001354 0.000000952 0.000000258 4 1 -0.000000415 0.000002578 -0.000000419 5 6 -0.000006255 -0.000015203 -0.000006316 6 1 -0.000001174 0.000001736 0.000000771 7 1 0.000000634 0.000002132 0.000000683 8 1 -0.000000026 0.000001402 0.000001774 9 6 0.000010559 -0.000001846 -0.000007277 10 1 -0.000000201 0.000002779 0.000000674 11 1 -0.000000878 0.000001715 0.000001633 12 1 -0.000001596 0.000001093 0.000001034 13 16 -0.000012782 0.000022647 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022647 RMS 0.000007146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022214 RMS 0.000004231 Search for a local minimum. Step number 25 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 18 19 20 21 22 23 24 25 DE= -5.89D-08 DEPred=-7.41D-09 R= 7.95D+00 Trust test= 7.95D+00 RLast= 4.89D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00209 0.00283 0.00295 0.04963 0.06870 Eigenvalues --- 0.07414 0.08226 0.08433 0.08647 0.08803 Eigenvalues --- 0.10681 0.11028 0.14392 0.15515 0.15787 Eigenvalues --- 0.15956 0.16000 0.16029 0.16356 0.16759 Eigenvalues --- 0.17581 0.27517 0.28744 0.36383 0.37127 Eigenvalues --- 0.37225 0.37232 0.37239 0.37242 0.37265 Eigenvalues --- 0.37307 0.39200 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.89783006D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41502 -0.81986 0.46839 -0.02386 -0.03968 Iteration 1 RMS(Cart)= 0.00013385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00000 2.06280 R2 2.06241 0.00000 0.00001 -0.00001 0.00000 2.06242 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R4 3.44441 -0.00002 -0.00010 -0.00002 -0.00012 3.44428 R5 2.06281 0.00000 0.00000 0.00000 -0.00001 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06241 0.00000 0.00000 -0.00001 0.00000 2.06241 R8 3.44417 0.00001 0.00007 0.00000 0.00007 3.44425 R9 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06280 R10 2.06244 0.00000 0.00000 -0.00001 0.00000 2.06244 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44425 0.00001 0.00005 0.00000 0.00005 3.44430 A1 1.93902 0.00000 -0.00005 0.00002 -0.00003 1.93899 A2 1.91002 0.00000 -0.00001 -0.00002 -0.00003 1.90999 A3 1.87188 0.00000 0.00003 0.00000 0.00002 1.87190 A4 1.93899 0.00000 -0.00004 0.00001 -0.00003 1.93897 A5 1.92967 0.00000 0.00004 0.00000 0.00004 1.92972 A6 1.87182 0.00000 0.00003 0.00000 0.00003 1.87186 A7 1.90995 0.00000 0.00004 -0.00001 0.00002 1.90997 A8 1.93897 0.00000 -0.00001 0.00003 0.00002 1.93899 A9 1.87193 0.00000 0.00001 -0.00001 0.00000 1.87193 A10 1.93896 0.00000 0.00000 0.00000 0.00001 1.93897 A11 1.87192 0.00000 -0.00003 0.00000 -0.00004 1.87189 A12 1.92969 0.00000 -0.00001 0.00000 -0.00002 1.92967 A13 1.93892 0.00000 0.00001 0.00002 0.00003 1.93895 A14 1.90997 0.00000 0.00003 -0.00002 0.00001 1.90999 A15 1.87182 0.00000 0.00002 -0.00001 0.00001 1.87183 A16 1.93897 0.00000 -0.00002 0.00001 0.00000 1.93897 A17 1.92980 0.00000 -0.00001 0.00000 -0.00001 1.92979 A18 1.87194 0.00000 -0.00003 -0.00001 -0.00004 1.87190 A19 1.79325 0.00000 0.00000 -0.00001 -0.00001 1.79325 A20 1.79339 0.00000 0.00000 -0.00002 -0.00002 1.79336 A21 1.79327 0.00001 0.00002 0.00003 0.00005 1.79331 D1 -3.04548 0.00000 0.00023 -0.00005 0.00018 -3.04530 D2 -1.18762 0.00000 0.00026 -0.00003 0.00022 -1.18740 D3 -0.92895 0.00000 0.00021 -0.00003 0.00018 -0.92877 D4 0.92891 0.00000 0.00024 -0.00001 0.00022 0.92913 D5 1.18751 0.00000 0.00021 -0.00002 0.00019 1.18770 D6 3.04537 0.00000 0.00023 0.00000 0.00023 3.04560 D7 3.04540 0.00000 0.00008 0.00008 0.00016 3.04556 D8 1.18745 0.00000 0.00008 0.00010 0.00017 1.18762 D9 -1.18760 0.00000 0.00011 0.00006 0.00017 -1.18743 D10 -3.04555 0.00000 0.00011 0.00007 0.00018 -3.04537 D11 0.92889 0.00000 0.00009 0.00005 0.00015 0.92904 D12 -0.92906 0.00000 0.00009 0.00007 0.00016 -0.92890 D13 -3.04513 0.00000 -0.00005 -0.00001 -0.00006 -3.04520 D14 -1.18728 0.00000 -0.00005 -0.00002 -0.00006 -1.18734 D15 -0.92869 0.00000 -0.00004 0.00001 -0.00003 -0.92872 D16 0.92916 0.00000 -0.00003 0.00000 -0.00003 0.92914 D17 1.18789 0.00000 -0.00009 0.00002 -0.00006 1.18783 D18 3.04574 0.00000 -0.00008 0.00002 -0.00006 3.04568 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000319 0.000060 NO RMS Displacement 0.000134 0.000040 NO Predicted change in Energy=-2.281309D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576721 1.214026 0.003889 2 1 0 -0.084383 2.148105 0.280758 3 1 0 -0.581800 1.078638 -1.079052 4 1 0 -1.591644 1.205444 0.405654 5 6 0 -0.471069 -1.628428 0.141854 6 1 0 0.087911 -2.492348 0.506195 7 1 0 -1.485378 -1.656096 0.544307 8 1 0 -0.481999 -1.599243 -0.949079 9 6 0 1.937569 -0.122096 -0.057184 10 1 0 2.512684 -0.975994 0.305664 11 1 0 1.787309 -0.179873 -1.136642 12 1 0 2.446880 0.802855 0.219629 13 16 0 0.336707 -0.139253 0.814007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800061 0.000000 5 C 2.847761 3.798819 2.971713 3.058776 0.000000 6 H 3.798850 4.649120 3.964021 4.062596 1.091586 7 H 3.058645 4.062535 3.306133 2.866868 1.091585 8 H 2.971802 3.963990 2.682891 3.306492 1.091378 9 C 2.847913 3.058808 2.972069 3.798938 2.847839 10 H 3.798905 4.062681 3.964188 4.649106 3.058641 11 H 2.971936 3.306317 2.683252 3.964228 2.972058 12 H 3.059047 2.867181 3.306891 4.062802 3.798896 13 S 1.822637 2.386143 2.431169 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058877 3.798883 2.971826 0.000000 10 H 2.866891 4.062510 3.306198 1.091585 0.000000 11 H 3.306721 3.964253 2.683197 1.091396 1.800062 12 H 4.062661 4.649140 3.964125 1.091584 1.782144 13 S 2.386148 2.386114 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431239 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074447 5.9068872 3.6662624 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9401377380 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_SMe3_OPT_nosymm.chk" B after Tr= 0.000002 -0.000029 -0.000001 Rot= 1.000000 -0.000006 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683273607 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002146 -0.000002674 0.000000041 2 1 -0.000001036 0.000000084 0.000000462 3 1 0.000000150 -0.000000623 0.000000930 4 1 0.000000075 0.000000968 0.000000111 5 6 0.000000641 -0.000002181 -0.000002357 6 1 -0.000000609 0.000000255 0.000000862 7 1 0.000000517 0.000000419 0.000000845 8 1 -0.000000280 0.000000699 0.000000957 9 6 0.000000759 -0.000000951 -0.000003054 10 1 0.000000461 0.000001199 0.000000339 11 1 -0.000000421 0.000000382 0.000000879 12 1 -0.000000467 0.000000051 0.000001138 13 16 -0.000001935 0.000002369 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003020 RMS 0.000000814 Search for a local minimum. Step number 26 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 18 19 20 21 22 23 24 25 26 DE= -3.77D-09 DEPred=-2.28D-09 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.89D-04 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00281 0.00295 0.04963 0.06860 Eigenvalues --- 0.07442 0.08084 0.08430 0.08610 0.08798 Eigenvalues --- 0.10925 0.11323 0.12181 0.14419 0.15819 Eigenvalues --- 0.15955 0.15993 0.16025 0.16435 0.16662 Eigenvalues --- 0.17642 0.23087 0.27646 0.36343 0.37081 Eigenvalues --- 0.37198 0.37229 0.37232 0.37242 0.37252 Eigenvalues --- 0.37280 0.38952 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.00991814D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.29274 -0.31385 -0.05040 0.12269 -0.05119 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06242 0.00000 0.00000 0.00000 0.00000 2.06241 R3 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R4 3.44428 0.00000 -0.00001 0.00000 -0.00002 3.44427 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06240 R8 3.44425 0.00000 0.00000 0.00000 0.00001 3.44425 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A2 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90998 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87191 A4 1.93897 0.00000 0.00000 0.00000 0.00000 1.93896 A5 1.92972 0.00000 0.00000 0.00000 0.00000 1.92971 A6 1.87186 0.00000 0.00001 0.00000 0.00001 1.87187 A7 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A8 1.93899 0.00000 0.00001 0.00001 0.00001 1.93900 A9 1.87193 0.00000 0.00000 0.00000 0.00000 1.87193 A10 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A11 1.87189 0.00000 -0.00001 0.00000 -0.00002 1.87187 A12 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A13 1.93895 0.00000 0.00001 0.00000 0.00001 1.93896 A14 1.90999 0.00000 0.00000 0.00000 -0.00001 1.90998 A15 1.87183 0.00000 0.00001 0.00000 0.00001 1.87184 A16 1.93897 0.00000 0.00000 0.00001 0.00001 1.93897 A17 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A18 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87188 A19 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A20 1.79336 0.00000 -0.00001 0.00000 -0.00001 1.79335 A21 1.79331 0.00000 0.00002 -0.00001 0.00002 1.79333 D1 -3.04530 0.00000 -0.00001 -0.00001 -0.00002 -3.04531 D2 -1.18740 0.00000 0.00001 -0.00001 0.00000 -1.18740 D3 -0.92877 0.00000 -0.00001 0.00000 -0.00001 -0.92878 D4 0.92913 0.00000 0.00001 -0.00001 0.00000 0.92914 D5 1.18770 0.00000 0.00000 0.00000 -0.00001 1.18770 D6 3.04560 0.00000 0.00002 -0.00001 0.00001 3.04561 D7 3.04556 0.00000 -0.00001 0.00001 0.00001 3.04557 D8 1.18762 0.00000 0.00000 0.00001 0.00001 1.18764 D9 -1.18743 0.00000 -0.00001 0.00001 0.00000 -1.18743 D10 -3.04537 0.00000 -0.00001 0.00001 0.00000 -3.04537 D11 0.92904 0.00000 -0.00002 0.00001 -0.00001 0.92903 D12 -0.92890 0.00000 -0.00001 0.00001 -0.00001 -0.92890 D13 -3.04520 0.00000 -0.00002 0.00001 -0.00001 -3.04521 D14 -1.18734 0.00000 -0.00002 0.00001 -0.00001 -1.18736 D15 -0.92872 0.00000 -0.00001 0.00001 0.00001 -0.92871 D16 0.92914 0.00000 0.00000 0.00001 0.00001 0.92914 D17 1.18783 0.00000 -0.00002 0.00002 0.00000 1.18783 D18 3.04568 0.00000 -0.00001 0.00002 0.00000 3.04568 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.204289D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4345 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0945 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5646 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2494 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4334 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0958 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2537 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0946 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2514 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5622 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0937 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.4343 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2479 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0946 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.5687 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2518 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7456 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7522 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7493 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -174.4826 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -68.0328 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -53.2144 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 53.2354 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 68.0505 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 174.5003 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4979 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0458 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0346 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4867 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2301 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2219 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -174.4768 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -68.0298 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -53.2115 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 53.2355 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 68.0575 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 174.5045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576721 1.214026 0.003889 2 1 0 -0.084383 2.148105 0.280758 3 1 0 -0.581800 1.078638 -1.079052 4 1 0 -1.591644 1.205444 0.405654 5 6 0 -0.471069 -1.628428 0.141854 6 1 0 0.087911 -2.492348 0.506195 7 1 0 -1.485378 -1.656096 0.544307 8 1 0 -0.481999 -1.599243 -0.949079 9 6 0 1.937569 -0.122096 -0.057184 10 1 0 2.512684 -0.975994 0.305664 11 1 0 1.787309 -0.179873 -1.136642 12 1 0 2.446880 0.802855 0.219629 13 16 0 0.336707 -0.139253 0.814007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091383 1.800074 0.000000 4 H 1.091585 1.782146 1.800061 0.000000 5 C 2.847761 3.798819 2.971713 3.058776 0.000000 6 H 3.798850 4.649120 3.964021 4.062596 1.091586 7 H 3.058645 4.062535 3.306133 2.866868 1.091585 8 H 2.971802 3.963990 2.682891 3.306492 1.091378 9 C 2.847913 3.058808 2.972069 3.798938 2.847839 10 H 3.798905 4.062681 3.964188 4.649106 3.058641 11 H 2.971936 3.306317 2.683252 3.964228 2.972058 12 H 3.059047 2.867181 3.306891 4.062802 3.798896 13 S 1.822637 2.386143 2.431169 2.386106 1.822617 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800071 1.800057 0.000000 9 C 3.058877 3.798883 2.971826 0.000000 10 H 2.866891 4.062510 3.306198 1.091585 0.000000 11 H 3.306721 3.964253 2.683197 1.091396 1.800062 12 H 4.062661 4.649140 3.964125 1.091584 1.782144 13 S 2.386148 2.386114 2.431115 1.822643 2.386090 11 12 13 11 H 0.000000 12 H 1.800072 0.000000 13 S 2.431239 2.386144 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074447 5.9068872 3.6662624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66852 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05751 -0.02776 -0.02775 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59308 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66937 0.71070 0.71071 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80388 0.80390 1.09279 Alpha virt. eigenvalues -- 1.10794 1.10800 1.21619 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39902 1.74937 1.81890 Alpha virt. eigenvalues -- 1.81890 1.82558 1.82575 1.84393 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14997 2.14999 2.15222 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42227 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99012 3.18695 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23993 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.381890 0.376171 0.381889 -0.030110 0.002099 2 H 0.381890 0.462082 -0.018449 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018449 0.492225 -0.018452 -0.004100 0.000005 4 H 0.381889 -0.014792 -0.018452 0.462085 -0.000572 0.000001 5 C -0.030110 0.002099 -0.004100 -0.000572 5.162910 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462078 7 H -0.000573 0.000001 -0.000283 0.001494 0.381889 -0.014792 8 H -0.004100 0.000005 0.004023 -0.000283 0.376173 -0.018450 9 C -0.030105 -0.000572 -0.004098 0.002099 -0.030109 -0.000573 10 H 0.002099 0.000001 0.000005 -0.000052 -0.000573 0.001494 11 H -0.004099 -0.000283 0.004020 0.000005 -0.004098 -0.000282 12 H -0.000572 0.001493 -0.000282 0.000001 0.002099 0.000001 13 S 0.250601 -0.030589 -0.032209 -0.030592 0.250601 -0.030588 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030105 0.002099 -0.004099 -0.000572 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001493 3 H -0.000283 0.004023 -0.004098 0.000005 0.004020 -0.000282 4 H 0.001494 -0.000283 0.002099 -0.000052 0.000005 0.000001 5 C 0.381889 0.376173 -0.030109 -0.000573 -0.004098 0.002099 6 H -0.014792 -0.018450 -0.000573 0.001494 -0.000282 0.000001 7 H 0.462087 -0.018451 0.002099 0.000001 0.000005 -0.000052 8 H -0.018451 0.492230 -0.004099 -0.000283 0.004021 0.000005 9 C 0.002099 -0.004099 5.162907 0.381888 0.376168 0.381890 10 H 0.000001 -0.000283 0.381888 0.462093 -0.018451 -0.014792 11 H 0.000005 0.004021 0.376168 -0.018451 0.492219 -0.018451 12 H -0.000052 0.000005 0.381890 -0.014792 -0.018451 0.462077 13 S -0.030590 -0.032214 0.250602 -0.030593 -0.032204 -0.030590 13 1 C 0.250601 2 H -0.030589 3 H -0.032209 4 H -0.030592 5 C 0.250601 6 H -0.030588 7 H -0.030590 8 H -0.032214 9 C 0.250602 10 H -0.030593 11 H -0.032204 12 H -0.030590 13 S 14.971359 Mulliken charges: 1 1 C -0.488094 2 H 0.217167 3 H 0.201425 4 H 0.217169 5 C -0.488099 6 H 0.217170 7 H 0.217166 8 H 0.201422 9 C -0.488096 10 H 0.217163 11 H 0.201429 12 H 0.217173 13 S 0.557006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147667 5 C 0.147658 9 C 0.147669 13 S 0.557006 Electronic spatial extent (au): = 445.9174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4404 Y= -0.8434 Z= 0.4507 Tot= 1.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4778 YY= -22.7619 ZZ= -30.7478 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8514 YY= 2.5673 ZZ= -5.4187 XY= -0.2734 XZ= -0.2687 YZ= -0.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0884 YYY= 11.1538 ZZZ= -32.5473 XYY= -9.9942 XXY= 4.0671 XXZ= -6.3580 XZZ= -10.1264 YZZ= 4.4883 YYZ= -5.6648 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8668 YYYY= -197.5682 ZZZZ= -99.4742 XXXY= 3.2671 XXXZ= -5.2699 YYYX= 5.4280 YYYZ= 5.1795 ZZZX= -6.7036 ZZZY= 8.7616 XXYY= -69.1911 XXZZ= -55.1380 YYZZ= -52.8359 XXYZ= 1.6235 YYXZ= 0.5913 ZZXY= 1.4466 N-N= 1.859401377380D+02 E-N=-1.583504449956D+03 KE= 5.151294764778D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|KL111 1|15-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9 nosymm||SMe3+ OPT||1,1|C,-0.5767211448, 1.214026289,0.0038893244|H,-0.0843833713,2.1481052761,0.280757657|H,-0 .5818000217,1.0786380141,-1.0790518192|H,-1.5916444677,1.2054443365,0. 4056543334|C,-0.4710685781,-1.6284280384,0.1418540888|H,0.087911031,-2 .4923480612,0.5061951045|H,-1.4853778217,-1.6560959438,0.5443067126|H, -0.4819985803,-1.5992433718,-0.9490793273|C,1.9375691963,-0.122095638, -0.0571837624|H,2.5126841837,-0.9759941735,0.3056637627|H,1.7873085728 ,-0.1798727338,-1.1366415985|H,2.4468798425,0.8028550413,0.2196288971| S,0.3367066393,-0.1392532265,0.814006597||Version=EM64W-G09RevD.01|HF= -517.6832736|RMSD=2.689e-010|RMSF=1.195e-006|Dipole=-0.0193489,-0.0191 052,-0.3787406|Quadrupole=2.1199424,1.9087248,-4.0286673,-0.2032756,-0 .1997397,-0.3551222|PG=C01 [X(C3H9S1)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:01:08 2014.