GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006116430 RMS 0.003516405 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 9 11 ITU= 0 0 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00634 0.00641 0.00654 0.07032 Eigenvalues --- 0.07338 0.07449 0.07951 0.08123 0.08266 Eigenvalues --- 0.11501 0.13653 0.15703 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16343 0.19412 Eigenvalues --- 0.19557 0.21191 0.27745 0.27752 0.36677 Eigenvalues --- 0.37208 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.38590 RFO step: Lambda=-1.83100335D-02 EMin= 5.18634905D-03 Quartic linear search produced a step of -0.00492. Iteration 1 RMS(Cart)= 0.10877944 RMS(Int)= 0.01987303 Iteration 2 RMS(Cart)= 0.03126298 RMS(Int)= 0.00933296 Iteration 3 RMS(Cart)= 0.00029463 RMS(Int)= 0.00932922 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00932922 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00932922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44110 -0.00029 0.00009 0.01579 0.01588 3.45698 R2 3.44851 0.00023 0.00008 0.02182 0.02190 3.47041 R3 3.46033 -0.00019 0.00007 0.02548 0.02555 3.48588 R4 2.07472 -0.00473 -0.00012 0.00298 0.00286 2.07758 R5 2.07312 -0.00364 -0.00009 0.00206 0.00197 2.07509 R6 2.07247 -0.00353 -0.00009 0.00240 0.00232 2.07479 R7 2.07223 -0.00291 -0.00006 0.00042 0.00036 2.07259 R8 2.07157 -0.00458 -0.00012 0.00350 0.00338 2.07494 R9 2.07498 -0.00470 -0.00011 0.00223 0.00212 2.07710 R10 2.07008 -0.00457 -0.00012 0.00361 0.00349 2.07357 R11 2.07366 -0.00421 -0.00010 0.00158 0.00148 2.07514 R12 2.07203 -0.00301 -0.00007 0.00045 0.00038 2.07241 A1 1.99746 -0.00160 0.00004 -0.09535 -0.13200 1.86546 A2 2.00834 -0.00316 0.00001 -0.10703 -0.14206 1.86628 A3 2.00469 -0.00276 0.00001 -0.10231 -0.13799 1.86670 A4 2.00212 -0.00261 -0.00008 -0.01186 -0.01199 1.99013 A5 1.82260 0.00131 -0.00006 -0.01504 -0.01518 1.80742 A6 1.81735 0.00289 -0.00001 -0.00263 -0.00266 1.81469 A7 1.94823 0.00004 0.00007 0.01184 0.01179 1.96003 A8 1.95169 -0.00041 0.00004 0.00986 0.00989 1.96158 A9 1.91300 -0.00097 0.00002 0.00589 0.00586 1.91886 A10 1.84185 0.00182 -0.00004 0.00498 0.00485 1.84671 A11 1.84135 0.00066 -0.00007 -0.03675 -0.03694 1.80441 A12 1.96641 -0.00096 -0.00003 0.00418 0.00404 1.97045 A13 1.92590 -0.00083 0.00004 0.00417 0.00411 1.93001 A14 1.91896 0.00007 0.00003 0.01488 0.01481 1.93378 A15 1.96437 -0.00061 0.00006 0.00677 0.00668 1.97105 A16 1.84625 -0.00058 -0.00011 -0.05406 -0.05430 1.79195 A17 1.94324 0.00044 -0.00001 0.01616 0.01600 1.95924 A18 1.86375 0.00110 -0.00005 0.00569 0.00538 1.86913 A19 1.96383 -0.00055 0.00007 0.00889 0.00892 1.97276 A20 1.93698 -0.00040 0.00006 0.00542 0.00520 1.94218 A21 1.90684 0.00007 0.00003 0.01619 0.01595 1.92278 D1 -1.17553 0.00506 -0.00003 0.20240 0.19666 -0.97886 D2 0.96251 0.00447 -0.00003 0.19946 0.19379 1.15629 D3 2.96901 0.00507 -0.00003 0.19894 0.19326 -3.12092 D4 1.20267 -0.00480 0.00004 -0.19293 -0.18727 1.01540 D5 -2.94248 -0.00539 0.00004 -0.19587 -0.19014 -3.13262 D6 -0.93598 -0.00479 0.00004 -0.19639 -0.19067 -1.12665 D7 2.77078 -0.00409 0.00003 -0.15954 -0.15418 2.61660 D8 -1.47310 -0.00390 0.00003 -0.16918 -0.16382 -1.63692 D9 0.67661 -0.00480 0.00003 -0.18325 -0.17787 0.49875 D10 0.39096 0.00593 -0.00004 0.23705 0.23166 0.62262 D11 2.43027 0.00612 -0.00005 0.22741 0.22201 2.65228 D12 -1.70321 0.00522 -0.00004 0.21333 0.20797 -1.49524 D13 2.24360 0.00549 -0.00005 0.21890 0.21281 2.45642 D14 -1.90106 0.00470 -0.00005 0.20441 0.19813 -1.70293 D15 0.17910 0.00571 -0.00004 0.23665 0.23045 0.40955 D16 -1.66457 -0.00390 0.00003 -0.17505 -0.16877 -1.83334 D17 0.47395 -0.00469 0.00003 -0.18954 -0.18345 0.29050 D18 2.55411 -0.00368 0.00004 -0.15730 -0.15113 2.40298 Item Value Threshold Converged? Maximum Force 0.006116 0.000450 NO RMS Force 0.003516 0.000300 NO Maximum Displacement 0.505471 0.001800 NO RMS Displacement 0.133855 0.001200 NO Predicted change in Energy=-1.332580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.611429 0.221164 -0.730177 2 6 0 -1.322930 1.757841 -0.038125 3 1 0 -1.315500 1.799404 1.060472 4 1 0 -0.711482 2.550567 -0.489259 5 1 0 -2.339839 1.788541 -0.450931 6 6 0 1.090647 0.071199 -0.057098 7 1 0 1.294618 -1.004780 0.002593 8 1 0 1.712402 0.539552 -0.831501 9 1 0 1.204277 0.545201 0.928067 10 6 0 -1.588840 -1.182211 -0.038842 11 1 0 -1.672414 -1.862506 -0.895727 12 1 0 -1.098567 -1.642779 0.829130 13 1 0 -2.568568 -0.781964 0.248593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.829356 0.000000 3 H 2.488570 1.099409 0.000000 4 H 2.343965 1.098092 1.825035 0.000000 5 H 2.349904 1.097933 1.825851 1.798249 0.000000 6 C 1.836460 2.944566 3.166259 3.095431 3.856501 7 H 2.381786 3.805954 3.974327 4.111794 4.606257 8 H 2.347729 3.365548 3.786156 3.168047 4.257401 9 H 2.480234 2.964928 2.817770 3.114552 4.001036 10 C 1.844650 2.952052 3.189550 3.860863 3.091793 11 H 2.344094 3.736914 4.166976 4.534735 3.738107 12 H 2.478512 3.516630 3.456762 4.412724 3.866946 13 H 2.407208 2.843313 2.982078 3.885738 2.673789 6 7 8 9 10 6 C 0.000000 7 H 1.096768 0.000000 8 H 1.098013 1.804222 0.000000 9 H 1.099154 1.807514 1.831476 0.000000 10 C 2.958212 2.889209 3.806701 3.423502 0.000000 11 H 3.475201 3.216513 4.151022 4.171166 1.097287 12 H 2.918181 2.611043 3.927061 3.178071 1.098119 13 H 3.769773 3.877419 4.608656 4.056774 1.096670 11 12 13 11 H 0.000000 12 H 1.831041 0.000000 13 H 1.811114 1.799702 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): 5.8030220 5.7617763 3.4427484 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.7510689097 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.675543650 A.U. after 11 cycles Convg = 0.5956D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001060908 -0.001580113 0.000238292 2 6 0.002256325 -0.002169418 -0.001928343 3 1 0.000760485 -0.002006812 -0.005945698 4 1 -0.004656947 0.000303330 0.004215481 5 1 0.003267046 0.003351492 0.003465303 6 6 -0.002508103 -0.000213502 -0.001370722 7 1 0.002016216 0.003961070 -0.001062739 8 1 0.001632354 -0.002081425 0.007300950 9 1 -0.002190653 -0.001707650 -0.005443412 10 6 0.001354995 0.004186728 -0.000228874 11 1 -0.002052544 -0.001524169 0.007897186 12 1 -0.000979457 0.002664649 -0.004849212 13 1 0.002161191 -0.003184182 -0.002288213 ------------------------------------------------------------------- Cartesian Forces: Max 0.007897186 RMS 0.003191740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009972553 RMS 0.003811458 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.41D-02 DEPred=-1.33D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 8.58D-01 DXNew= 2.4000D+00 2.5742D+00 Trust test= 1.06D+00 RLast= 8.58D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00635 0.00637 0.01375 0.07161 Eigenvalues --- 0.07356 0.07383 0.08254 0.08290 0.08373 Eigenvalues --- 0.11781 0.15081 0.15129 0.15538 0.15887 Eigenvalues --- 0.15984 0.16000 0.16000 0.16003 0.16084 Eigenvalues --- 0.16193 0.21168 0.27743 0.27752 0.35487 Eigenvalues --- 0.37199 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37510 RFO step: Lambda=-5.69427328D-03 EMin= 6.21310908D-03 Quartic linear search produced a step of 0.20574. Iteration 1 RMS(Cart)= 0.10946782 RMS(Int)= 0.00876997 Iteration 2 RMS(Cart)= 0.01115694 RMS(Int)= 0.00460054 Iteration 3 RMS(Cart)= 0.00004433 RMS(Int)= 0.00460044 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00460044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45698 -0.00114 0.00327 -0.00793 -0.00466 3.45232 R2 3.47041 -0.00118 0.00451 -0.00833 -0.00383 3.46658 R3 3.48588 -0.00169 0.00526 -0.00912 -0.00387 3.48202 R4 2.07758 -0.00601 0.00059 -0.01583 -0.01524 2.06234 R5 2.07509 -0.00410 0.00041 -0.01140 -0.01099 2.06410 R6 2.07479 -0.00424 0.00048 -0.01200 -0.01152 2.06327 R7 2.07259 -0.00356 0.00007 -0.01169 -0.01162 2.06097 R8 2.07494 -0.00512 0.00070 -0.01213 -0.01143 2.06351 R9 2.07710 -0.00584 0.00044 -0.01552 -0.01508 2.06202 R10 2.07357 -0.00506 0.00072 -0.01190 -0.01118 2.06239 R11 2.07514 -0.00539 0.00030 -0.01509 -0.01479 2.06036 R12 2.07241 -0.00369 0.00008 -0.01185 -0.01177 2.06063 A1 1.86546 -0.00215 -0.02716 -0.04499 -0.08892 1.77653 A2 1.86628 -0.00190 -0.02923 -0.04192 -0.08769 1.77859 A3 1.86670 -0.00139 -0.02839 -0.03665 -0.08207 1.78463 A4 1.99013 -0.00577 -0.00247 -0.05036 -0.05237 1.93776 A5 1.80742 0.00756 -0.00312 0.06383 0.06015 1.86757 A6 1.81469 0.00627 -0.00055 0.04555 0.04430 1.85899 A7 1.96003 -0.00208 0.00243 -0.01814 -0.01512 1.94490 A8 1.96158 -0.00160 0.00203 -0.01788 -0.01551 1.94607 A9 1.91886 -0.00329 0.00121 -0.01315 -0.01401 1.90486 A10 1.84671 0.00334 0.00100 0.02724 0.02777 1.87447 A11 1.80441 0.00886 -0.00760 0.06721 0.05930 1.86371 A12 1.97045 -0.00499 0.00083 -0.04345 -0.04230 1.92815 A13 1.93001 -0.00344 0.00085 -0.01803 -0.01848 1.91152 A14 1.93378 0.00004 0.00305 -0.00164 0.00158 1.93536 A15 1.97105 -0.00306 0.00137 -0.02505 -0.02320 1.94785 A16 1.79195 0.00997 -0.01117 0.07796 0.06651 1.85846 A17 1.95924 -0.00427 0.00329 -0.03928 -0.03575 1.92349 A18 1.86913 0.00205 0.00111 0.01829 0.01892 1.88805 A19 1.97276 -0.00365 0.00184 -0.02862 -0.02630 1.94645 A20 1.94218 -0.00380 0.00107 -0.02346 -0.02352 1.91866 A21 1.92278 0.00036 0.00328 0.00061 0.00393 1.92671 D1 -0.97886 0.00152 0.04046 0.02682 0.06379 -0.91508 D2 1.15629 0.00082 0.03987 0.01928 0.05443 1.21072 D3 -3.12092 0.00252 0.03976 0.04689 0.08409 -3.03683 D4 1.01540 -0.00199 -0.03853 -0.05608 -0.09091 0.92449 D5 -3.13262 -0.00268 -0.03912 -0.06361 -0.10027 3.05029 D6 -1.12665 -0.00098 -0.03923 -0.03600 -0.07061 -1.19726 D7 2.61660 -0.00168 -0.03172 0.01008 -0.01891 2.59769 D8 -1.63692 -0.00032 -0.03370 0.03013 0.00054 -1.63638 D9 0.49875 -0.00102 -0.03659 0.01952 -0.01384 0.48490 D10 0.62262 0.00216 0.04766 0.09656 0.14024 0.76286 D11 2.65228 0.00352 0.04568 0.11661 0.15969 2.81197 D12 -1.49524 0.00283 0.04279 0.10600 0.14531 -1.34993 D13 2.45642 0.00332 0.04378 0.10819 0.14921 2.60563 D14 -1.70293 0.00292 0.04076 0.10193 0.13906 -1.56387 D15 0.40955 0.00214 0.04741 0.09104 0.13450 0.54405 D16 -1.83334 -0.00070 -0.03472 0.01960 -0.01099 -1.84433 D17 0.29050 -0.00110 -0.03774 0.01334 -0.02114 0.26936 D18 2.40298 -0.00188 -0.03109 0.00244 -0.02570 2.37728 Item Value Threshold Converged? Maximum Force 0.009973 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.353262 0.001800 NO RMS Displacement 0.114505 0.001200 NO Predicted change in Energy=-5.080517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.617427 0.213806 -0.875364 2 6 0 -1.289017 1.706455 -0.063887 3 1 0 -1.228949 1.622080 1.022531 4 1 0 -0.710457 2.557174 -0.430777 5 1 0 -2.322834 1.804454 -0.401115 6 6 0 1.032220 0.068370 -0.086272 7 1 0 1.280070 -0.992784 -0.041828 8 1 0 1.740695 0.581511 -0.739828 9 1 0 1.017339 0.506595 0.912925 10 6 0 -1.567381 -1.129711 -0.046062 11 1 0 -1.668907 -1.933770 -0.777002 12 1 0 -1.041808 -1.465943 0.848065 13 1 0 -2.551168 -0.739009 0.215810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.826891 0.000000 3 H 2.441148 1.091344 0.000000 4 H 2.386982 1.092274 1.804256 0.000000 5 H 2.379807 1.091835 1.804609 1.779670 0.000000 6 C 1.834436 2.841121 2.959113 3.057737 3.790712 7 H 2.398153 3.726471 3.776977 4.088481 4.575428 8 H 2.390465 3.301750 3.606589 3.163369 4.257063 9 H 2.440525 2.777247 2.510405 2.999281 3.816791 10 C 1.842605 2.849849 2.971326 3.804660 3.050589 11 H 2.393192 3.728819 4.009483 4.605114 3.813558 12 H 2.443739 3.310117 3.098604 4.234465 3.727864 13 H 2.416168 2.766143 2.823792 3.830288 2.627153 6 7 8 9 10 6 C 0.000000 7 H 1.090620 0.000000 8 H 1.091964 1.782634 0.000000 9 H 1.091172 1.796863 1.805671 0.000000 10 C 2.862681 2.850745 3.788530 3.205921 0.000000 11 H 3.432457 3.181573 4.237147 4.003392 1.091372 12 H 2.743846 2.531187 3.802078 2.852227 1.090294 13 H 3.685618 3.848268 4.590981 3.843401 1.090440 11 12 13 11 H 0.000000 12 H 1.803596 0.000000 13 H 1.786481 1.790627 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): 5.8865580 5.8153873 3.6609851 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.3178780443 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.679588714 A.U. after 11 cycles Convg = 0.4590D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000926003 -0.001503059 0.008365897 2 6 -0.000269275 0.001258886 -0.003882851 3 1 0.000042981 -0.000718454 -0.000531216 4 1 -0.000055759 0.000014258 0.000972383 5 1 -0.000051457 0.000699038 0.000754182 6 6 0.000627406 -0.000214794 -0.004316650 7 1 0.000712430 -0.000322616 -0.000821839 8 1 0.000255042 0.000508443 0.001816292 9 1 -0.000590266 -0.000366569 -0.000171810 10 6 0.000273335 0.000851867 -0.002964490 11 1 0.000477949 -0.000747975 0.001645173 12 1 0.000086279 0.000423262 0.000112954 13 1 -0.000582661 0.000117712 -0.000978025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365897 RMS 0.001837887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002101782 RMS 0.001018198 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.05D-03 DEPred=-5.08D-03 R= 7.96D-01 SS= 1.41D+00 RLast= 4.61D-01 DXNew= 4.0363D+00 1.3822D+00 Trust test= 7.96D-01 RLast= 4.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00634 0.00637 0.03342 0.07284 Eigenvalues --- 0.07439 0.07484 0.07590 0.07890 0.07941 Eigenvalues --- 0.11223 0.12286 0.13311 0.13496 0.15683 Eigenvalues --- 0.15982 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16188 0.21132 0.27743 0.27765 0.34844 Eigenvalues --- 0.37160 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37351 RFO step: Lambda=-1.82654655D-03 EMin= 5.87228570D-03 Quartic linear search produced a step of -0.01141. Iteration 1 RMS(Cart)= 0.07141885 RMS(Int)= 0.00326926 Iteration 2 RMS(Cart)= 0.00355620 RMS(Int)= 0.00015049 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00015039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45232 -0.00003 0.00005 -0.00311 -0.00306 3.44927 R2 3.46658 -0.00058 0.00004 -0.00581 -0.00577 3.46081 R3 3.48202 -0.00158 0.00004 -0.00963 -0.00959 3.47243 R4 2.06234 -0.00046 0.00017 -0.00395 -0.00378 2.05856 R5 2.06410 -0.00034 0.00013 -0.00292 -0.00279 2.06131 R6 2.06327 -0.00013 0.00013 -0.00250 -0.00237 2.06090 R7 2.06097 0.00045 0.00013 -0.00091 -0.00077 2.06020 R8 2.06351 -0.00068 0.00013 -0.00381 -0.00368 2.05983 R9 2.06202 -0.00031 0.00017 -0.00340 -0.00323 2.05878 R10 2.06239 -0.00060 0.00013 -0.00360 -0.00347 2.05893 R11 2.06036 0.00000 0.00017 -0.00254 -0.00237 2.05799 R12 2.06063 0.00034 0.00013 -0.00120 -0.00106 2.05957 A1 1.77653 0.00161 0.00101 0.02570 0.02627 1.80280 A2 1.77859 0.00049 0.00100 0.01857 0.01901 1.79760 A3 1.78463 0.00110 0.00094 0.02348 0.02394 1.80857 A4 1.93776 -0.00175 0.00060 -0.02021 -0.01956 1.91820 A5 1.86757 0.00100 -0.00069 0.01791 0.01714 1.88471 A6 1.85899 0.00176 -0.00051 0.01866 0.01807 1.87706 A7 1.94490 -0.00017 0.00017 -0.00669 -0.00647 1.93844 A8 1.94607 -0.00037 0.00018 -0.00690 -0.00667 1.93940 A9 1.90486 -0.00033 0.00016 -0.00057 -0.00067 1.90419 A10 1.87447 0.00030 -0.00032 0.00592 0.00553 1.88001 A11 1.86371 0.00191 -0.00068 0.02519 0.02448 1.88819 A12 1.92815 -0.00121 0.00048 -0.01619 -0.01567 1.91248 A13 1.91152 -0.00052 0.00021 -0.00425 -0.00418 1.90734 A14 1.93536 0.00031 -0.00002 0.00046 0.00044 1.93580 A15 1.94785 -0.00071 0.00026 -0.00972 -0.00938 1.93848 A16 1.85846 0.00204 -0.00076 0.02941 0.02866 1.88712 A17 1.92349 -0.00078 0.00041 -0.01380 -0.01338 1.91011 A18 1.88805 -0.00060 -0.00022 -0.00125 -0.00152 1.88653 A19 1.94645 -0.00081 0.00030 -0.01038 -0.01000 1.93645 A20 1.91866 -0.00034 0.00027 -0.00490 -0.00470 1.91395 A21 1.92671 0.00053 -0.00004 0.00189 0.00180 1.92851 D1 -0.91508 -0.00102 -0.00073 -0.04662 -0.04744 -0.96251 D2 1.21072 -0.00164 -0.00062 -0.05541 -0.05625 1.15448 D3 -3.03683 -0.00067 -0.00096 -0.03822 -0.03913 -3.07596 D4 0.92449 0.00072 0.00104 -0.00958 -0.00846 0.91603 D5 3.05029 0.00010 0.00114 -0.01837 -0.01727 3.03302 D6 -1.19726 0.00107 0.00081 -0.00118 -0.00015 -1.19741 D7 2.59769 0.00131 0.00022 0.12142 0.12171 2.71940 D8 -1.63638 0.00184 -0.00001 0.13228 0.13250 -1.50389 D9 0.48490 0.00146 0.00016 0.12672 0.12697 0.61187 D10 0.76286 0.00003 -0.00160 0.08806 0.08628 0.84914 D11 2.81197 0.00056 -0.00182 0.09892 0.09707 2.90904 D12 -1.34993 0.00018 -0.00166 0.09336 0.09154 -1.25838 D13 2.60563 -0.00004 -0.00170 0.08785 0.08614 2.69177 D14 -1.56387 -0.00023 -0.00159 0.08539 0.08368 -1.48019 D15 0.54405 -0.00042 -0.00153 0.07862 0.07700 0.62105 D16 -1.84433 0.00210 0.00013 0.12682 0.12708 -1.71725 D17 0.26936 0.00192 0.00024 0.12435 0.12462 0.39398 D18 2.37728 0.00172 0.00029 0.11758 0.11794 2.49522 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.229292 0.001800 NO RMS Displacement 0.071485 0.001200 NO Predicted change in Energy=-1.050616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.624647 0.207841 -0.846334 2 6 0 -1.290145 1.719695 -0.069783 3 1 0 -1.245765 1.629831 1.014942 4 1 0 -0.696695 2.566242 -0.417650 5 1 0 -2.318510 1.839959 -0.412370 6 6 0 1.045051 0.055939 -0.109452 7 1 0 1.337212 -0.993020 -0.163164 8 1 0 1.735481 0.652863 -0.705374 9 1 0 1.020781 0.400450 0.923819 10 6 0 -1.581571 -1.131622 -0.029846 11 1 0 -1.610449 -1.986959 -0.704126 12 1 0 -1.104460 -1.394999 0.913026 13 1 0 -2.593907 -0.766992 0.143507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.825273 0.000000 3 H 2.423260 1.089345 0.000000 4 H 2.398128 1.090796 1.797405 0.000000 5 H 2.391925 1.090579 1.797820 1.777020 0.000000 6 C 1.831382 2.867543 2.998206 3.070877 3.819428 7 H 2.399517 3.777639 3.865107 4.107297 4.631650 8 H 2.405851 3.270554 3.577958 3.107939 4.234371 9 H 2.424453 2.840429 2.580099 3.072445 3.874075 10 C 1.837530 2.866450 2.971526 3.821989 3.085401 11 H 2.410223 3.774159 4.021114 4.652812 3.902791 12 H 2.427892 3.271347 3.029843 4.198619 3.700749 13 H 2.409993 2.815830 2.884726 3.876179 2.679745 6 7 8 9 10 6 C 0.000000 7 H 1.090210 0.000000 8 H 1.090015 1.778072 0.000000 9 H 1.089462 1.795389 1.796881 0.000000 10 C 2.883710 2.925111 3.826690 3.166853 0.000000 11 H 3.402757 3.157413 4.261914 3.908107 1.089537 12 H 2.787666 2.698432 3.857230 2.782158 1.089041 13 H 3.739415 3.949536 4.634672 3.877857 1.089877 11 12 13 11 H 0.000000 12 H 1.794888 0.000000 13 H 1.781571 1.790253 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): 5.8867686 5.8193481 3.6078413 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.1853322643 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680683596 A.U. after 10 cycles Convg = 0.5516D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001100561 -0.001046209 -0.004047744 2 6 0.000996682 -0.000877391 0.001309914 3 1 -0.000358768 0.000674505 0.001445800 4 1 0.001306027 -0.000418933 -0.000537252 5 1 -0.000544409 -0.000906575 -0.000665805 6 6 -0.002187112 -0.000008762 0.000999687 7 1 -0.000391912 -0.001027686 -0.000807680 8 1 -0.001011285 0.001450080 -0.000947077 9 1 0.000647474 -0.000545275 0.001624686 10 6 0.002306369 0.002008981 0.001932145 11 1 0.001647147 0.000103635 -0.001291313 12 1 -0.000522908 -0.000245166 0.001820029 13 1 -0.000786745 0.000838796 -0.000835389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047744 RMS 0.001308202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002815279 RMS 0.001253456 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= -1.09D-03 DEPred=-1.05D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.90D-01 DXNew= 4.0363D+00 1.1697D+00 Trust test= 1.04D+00 RLast= 3.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00637 0.00637 0.04342 0.07418 Eigenvalues --- 0.07527 0.07572 0.07732 0.07783 0.07987 Eigenvalues --- 0.11419 0.13710 0.13882 0.15524 0.15734 Eigenvalues --- 0.15981 0.15998 0.16001 0.16002 0.16064 Eigenvalues --- 0.17733 0.23890 0.27708 0.27885 0.35218 Eigenvalues --- 0.37213 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37262 0.37381 RFO step: Lambda=-1.81907022D-03 EMin= 2.37900849D-03 Quartic linear search produced a step of 0.26980. Iteration 1 RMS(Cart)= 0.11567091 RMS(Int)= 0.00891074 Iteration 2 RMS(Cart)= 0.00931010 RMS(Int)= 0.00006689 Iteration 3 RMS(Cart)= 0.00004571 RMS(Int)= 0.00005778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44927 -0.00110 -0.00082 -0.00701 -0.00783 3.44143 R2 3.46081 -0.00234 -0.00156 -0.01191 -0.01347 3.44734 R3 3.47243 -0.00262 -0.00259 -0.01532 -0.01791 3.45452 R4 2.05856 0.00138 -0.00102 0.00408 0.00306 2.06163 R5 2.06131 0.00056 -0.00075 0.00181 0.00105 2.06236 R6 2.06090 0.00062 -0.00064 0.00236 0.00172 2.06262 R7 2.06020 0.00093 -0.00021 0.00384 0.00364 2.06383 R8 2.05983 0.00067 -0.00099 0.00184 0.00084 2.06067 R9 2.05878 0.00135 -0.00087 0.00407 0.00320 2.06198 R10 2.05893 0.00067 -0.00094 0.00211 0.00117 2.06010 R11 2.05799 0.00141 -0.00064 0.00466 0.00402 2.06201 R12 2.05957 0.00088 -0.00029 0.00357 0.00329 2.06285 A1 1.80280 -0.00037 0.00709 -0.00724 -0.00037 1.80244 A2 1.79760 -0.00041 0.00513 -0.01320 -0.00827 1.78933 A3 1.80857 -0.00113 0.00646 -0.01524 -0.00895 1.79962 A4 1.91820 0.00194 -0.00528 0.00282 -0.00244 1.91575 A5 1.88471 -0.00201 0.00462 -0.00670 -0.00211 1.88259 A6 1.87706 -0.00156 0.00487 0.00097 0.00581 1.88287 A7 1.93844 0.00013 -0.00174 -0.00234 -0.00409 1.93435 A8 1.93940 0.00010 -0.00180 -0.00127 -0.00305 1.93635 A9 1.90419 0.00128 -0.00018 0.00648 0.00622 1.91041 A10 1.88001 -0.00132 0.00149 -0.00449 -0.00301 1.87699 A11 1.88819 -0.00269 0.00661 -0.00857 -0.00198 1.88622 A12 1.91248 0.00207 -0.00423 0.00827 0.00406 1.91654 A13 1.90734 0.00134 -0.00113 0.00352 0.00235 1.90969 A14 1.93580 -0.00003 0.00012 0.00276 0.00287 1.93867 A15 1.93848 0.00051 -0.00253 -0.00186 -0.00437 1.93411 A16 1.88712 -0.00282 0.00773 -0.01008 -0.00235 1.88476 A17 1.91011 0.00203 -0.00361 0.01161 0.00801 1.91812 A18 1.88653 -0.00122 -0.00041 -0.00845 -0.00888 1.87765 A19 1.93645 0.00060 -0.00270 -0.00103 -0.00371 1.93274 A20 1.91395 0.00129 -0.00127 0.00275 0.00143 1.91539 A21 1.92851 0.00002 0.00049 0.00472 0.00521 1.93372 D1 -0.96251 0.00069 -0.01280 -0.01622 -0.02905 -0.99157 D2 1.15448 0.00077 -0.01518 -0.02155 -0.03679 1.11769 D3 -3.07596 0.00038 -0.01056 -0.01693 -0.02747 -3.10343 D4 0.91603 -0.00077 -0.00228 -0.03915 -0.04141 0.87462 D5 3.03302 -0.00069 -0.00466 -0.04447 -0.04914 2.98388 D6 -1.19741 -0.00108 -0.00004 -0.03986 -0.03982 -1.23724 D7 2.71940 0.00052 0.03284 0.13444 0.16729 2.88669 D8 -1.50389 -0.00006 0.03575 0.13156 0.16738 -1.33651 D9 0.61187 0.00015 0.03426 0.12898 0.16327 0.77514 D10 0.84914 0.00144 0.02328 0.15594 0.17916 1.02829 D11 2.90904 0.00087 0.02619 0.15307 0.17924 3.08828 D12 -1.25838 0.00108 0.02470 0.15048 0.17513 -1.08325 D13 2.69177 0.00094 0.02324 0.16111 0.18434 2.87610 D14 -1.48019 0.00116 0.02258 0.16062 0.18314 -1.29705 D15 0.62105 0.00163 0.02077 0.16806 0.18877 0.80982 D16 -1.71725 0.00005 0.03428 0.14416 0.17852 -1.53873 D17 0.39398 0.00027 0.03362 0.14367 0.17733 0.57131 D18 2.49522 0.00075 0.03182 0.15111 0.18296 2.67817 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.354358 0.001800 NO RMS Displacement 0.115792 0.001200 NO Predicted change in Energy=-1.194203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.639897 0.200828 -0.851377 2 6 0 -1.279167 1.717253 -0.071442 3 1 0 -1.246458 1.615669 1.014291 4 1 0 -0.657817 2.551314 -0.402079 5 1 0 -2.303114 1.866648 -0.418672 6 6 0 1.032075 0.037010 -0.140337 7 1 0 1.381455 -0.976126 -0.350682 8 1 0 1.683433 0.755832 -0.638465 9 1 0 0.997090 0.224922 0.933947 10 6 0 -1.583754 -1.111824 0.001770 11 1 0 -1.477084 -2.031486 -0.573804 12 1 0 -1.202669 -1.244144 1.015632 13 1 0 -2.631718 -0.806668 0.018413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821128 0.000000 3 H 2.418762 1.090966 0.000000 4 H 2.393110 1.091354 1.796673 0.000000 5 H 2.393424 1.091492 1.798025 1.782146 0.000000 6 C 1.824255 2.858286 3.002839 3.040718 3.814253 7 H 2.392025 3.796206 3.935287 4.074813 4.654249 8 H 2.398171 3.165887 3.472058 2.959912 4.144246 9 H 2.422332 2.901587 2.640860 3.152107 3.926345 10 C 1.828053 2.846368 2.928854 3.799872 3.092821 11 H 2.400240 3.787424 3.984592 4.658620 3.987711 12 H 2.427010 3.155544 2.860148 4.088064 3.597948 13 H 2.395606 2.864899 2.962842 3.917798 2.728670 6 7 8 9 10 6 C 0.000000 7 H 1.092134 0.000000 8 H 1.090461 1.781485 0.000000 9 H 1.091155 1.800146 1.795943 0.000000 10 C 2.860520 2.989164 3.817401 3.052311 0.000000 11 H 3.280617 3.055293 4.214522 3.672360 1.090157 12 H 2.823419 2.935361 3.881433 2.646463 1.091170 13 H 3.763027 4.033672 4.636100 3.882090 1.091616 11 12 13 11 H 0.000000 12 H 1.794859 0.000000 13 H 1.784399 1.796667 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): 5.9230740 5.8663244 3.6482781 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7535122008 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682175482 A.U. after 11 cycles Convg = 0.5297D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001238988 -0.000800168 -0.004121313 2 6 0.001147276 0.000286566 0.002912091 3 1 -0.000314116 0.000896723 0.000550420 4 1 0.000413295 -0.000311257 -0.000606007 5 1 0.000204502 -0.000923607 -0.000782952 6 6 -0.000726230 -0.000266678 0.001910235 7 1 -0.000535948 0.000236312 -0.000316257 8 1 -0.000660888 0.000818117 -0.001019870 9 1 0.000637582 -0.000767047 0.000495850 10 6 0.001115019 0.000533875 0.002085684 11 1 0.000861887 0.000031778 -0.000916903 12 1 -0.001026450 0.000423916 0.000637036 13 1 0.000123058 -0.000158529 -0.000828014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121313 RMS 0.001135593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002173549 RMS 0.000852893 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= -1.49D-03 DEPred=-1.19D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 4.0363D+00 1.8670D+00 Trust test= 1.25D+00 RLast= 6.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00637 0.00692 0.04387 0.07464 Eigenvalues --- 0.07505 0.07580 0.07755 0.07801 0.07983 Eigenvalues --- 0.11479 0.13677 0.13933 0.15318 0.15801 Eigenvalues --- 0.15982 0.15994 0.16001 0.16005 0.16054 Eigenvalues --- 0.16567 0.22357 0.27613 0.27768 0.35358 Eigenvalues --- 0.37207 0.37226 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37264 0.37480 RFO step: Lambda=-5.12127848D-04 EMin= 1.39044281D-03 Quartic linear search produced a step of 0.97598. Iteration 1 RMS(Cart)= 0.11782504 RMS(Int)= 0.02666031 Iteration 2 RMS(Cart)= 0.03456372 RMS(Int)= 0.00106034 Iteration 3 RMS(Cart)= 0.00110900 RMS(Int)= 0.00004527 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44143 0.00034 -0.00764 0.00857 0.00093 3.44236 R2 3.44734 -0.00077 -0.01315 0.00401 -0.00914 3.43821 R3 3.45452 -0.00069 -0.01748 0.00480 -0.01268 3.44184 R4 2.06163 0.00046 0.00299 -0.00110 0.00189 2.06351 R5 2.06236 0.00018 0.00103 -0.00055 0.00048 2.06284 R6 2.06262 -0.00007 0.00168 -0.00187 -0.00018 2.06244 R7 2.06383 -0.00033 0.00355 -0.00338 0.00017 2.06400 R8 2.06067 0.00061 0.00082 0.00104 0.00187 2.06254 R9 2.06198 0.00033 0.00312 -0.00152 0.00160 2.06358 R10 2.06010 0.00054 0.00114 0.00069 0.00184 2.06193 R11 2.06201 0.00018 0.00393 -0.00223 0.00170 2.06371 R12 2.06285 -0.00017 0.00321 -0.00259 0.00062 2.06347 A1 1.80244 -0.00098 -0.00036 -0.00749 -0.00791 1.79452 A2 1.78933 0.00031 -0.00807 0.00866 0.00054 1.78987 A3 1.79962 -0.00040 -0.00874 0.00411 -0.00466 1.79496 A4 1.91575 0.00217 -0.00238 0.01579 0.01342 1.92918 A5 1.88259 -0.00122 -0.00206 -0.00537 -0.00746 1.87513 A6 1.88287 -0.00203 0.00567 -0.01701 -0.01136 1.87152 A7 1.93435 0.00000 -0.00399 0.00392 -0.00007 1.93428 A8 1.93635 0.00025 -0.00298 0.00443 0.00149 1.93784 A9 1.91041 0.00074 0.00607 -0.00260 0.00340 1.91381 A10 1.87699 -0.00092 -0.00294 -0.00633 -0.00931 1.86769 A11 1.88622 -0.00209 -0.00193 -0.01092 -0.01287 1.87334 A12 1.91654 0.00178 0.00396 0.01053 0.01452 1.93106 A13 1.90969 0.00080 0.00229 -0.00017 0.00201 1.91170 A14 1.93867 -0.00023 0.00281 -0.00143 0.00139 1.94007 A15 1.93411 0.00057 -0.00426 0.00763 0.00340 1.93751 A16 1.88476 -0.00176 -0.00230 -0.00658 -0.00893 1.87583 A17 1.91812 0.00126 0.00782 0.00543 0.01327 1.93139 A18 1.87765 -0.00050 -0.00867 -0.00304 -0.01175 1.86590 A19 1.93274 0.00068 -0.00362 0.00868 0.00507 1.93781 A20 1.91539 0.00042 0.00140 -0.00403 -0.00278 1.91261 A21 1.93372 -0.00017 0.00509 -0.00094 0.00418 1.93790 D1 -0.99157 0.00027 -0.02836 0.01496 -0.01341 -1.00498 D2 1.11769 0.00080 -0.03590 0.02576 -0.01018 1.10751 D3 -3.10343 -0.00007 -0.02681 0.01064 -0.01612 -3.11955 D4 0.87462 -0.00036 -0.04041 0.01981 -0.02062 0.85401 D5 2.98388 0.00017 -0.04796 0.03061 -0.01738 2.96650 D6 -1.23724 -0.00070 -0.03887 0.01549 -0.02333 -1.26056 D7 2.88669 0.00052 0.16327 0.00218 0.16541 3.05209 D8 -1.33651 -0.00015 0.16336 -0.00724 0.15619 -1.18032 D9 0.77514 0.00032 0.15934 0.00162 0.16096 0.93610 D10 1.02829 0.00062 0.17485 -0.00608 0.16871 1.19700 D11 3.08828 -0.00005 0.17494 -0.01550 0.15949 -3.03541 D12 -1.08325 0.00042 0.17092 -0.00664 0.16426 -0.91899 D13 2.87610 0.00083 0.17991 0.08699 0.26694 -3.14014 D14 -1.29705 0.00132 0.17874 0.09674 0.27548 -1.02157 D15 0.80982 0.00155 0.18423 0.09691 0.28105 1.09086 D16 -1.53873 -0.00024 0.17424 0.08292 0.25724 -1.28149 D17 0.57131 0.00025 0.17307 0.09267 0.26577 0.83708 D18 2.67817 0.00048 0.17856 0.09284 0.27134 2.94952 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.362466 0.001800 NO RMS Displacement 0.143243 0.001200 NO Predicted change in Energy=-1.108368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.663421 0.196594 -0.849943 2 6 0 -1.257295 1.723198 -0.053016 3 1 0 -1.216756 1.628510 1.034079 4 1 0 -0.619641 2.540347 -0.395460 5 1 0 -2.280812 1.888708 -0.393845 6 6 0 1.016912 0.016699 -0.175845 7 1 0 1.407351 -0.935806 -0.540870 8 1 0 1.617534 0.835030 -0.576904 9 1 0 0.998635 0.042859 0.915690 10 6 0 -1.593863 -1.097675 0.031213 11 1 0 -1.294170 -2.059536 -0.387795 12 1 0 -1.389940 -1.056624 1.103288 13 1 0 -2.652159 -0.923076 -0.173395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821620 0.000000 3 H 2.430247 1.091964 0.000000 4 H 2.387813 1.091606 1.797658 0.000000 5 H 2.384792 1.091395 1.799690 1.784412 0.000000 6 C 1.819420 2.845917 3.008508 3.015847 3.798279 7 H 2.380326 3.795872 3.992758 4.026596 4.647800 8 H 2.384304 3.054168 3.355305 2.818861 4.042382 9 H 2.429717 2.975089 2.726951 3.251981 3.984572 10 C 1.821343 2.842129 2.929169 3.790298 3.093713 11 H 2.387791 3.797698 3.953403 4.649082 4.069660 12 H 2.431768 3.013643 2.691603 3.972129 3.421994 13 H 2.380432 2.993810 3.166854 4.021907 2.844754 6 7 8 9 10 6 C 0.000000 7 H 1.092223 0.000000 8 H 1.091449 1.783630 0.000000 9 H 1.092002 1.801777 1.799558 0.000000 10 C 2.846199 3.059537 3.797134 2.967181 0.000000 11 H 3.113964 2.929917 4.110023 3.372846 1.091128 12 H 2.929359 3.246951 3.930178 2.636161 1.092068 13 H 3.787514 4.076128 4.635087 3.930322 1.091943 11 12 13 11 H 0.000000 12 H 1.799537 0.000000 13 H 1.783716 1.800264 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): 5.9260686 5.9091201 3.6736964 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0820518226 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683162314 A.U. after 11 cycles Convg = 0.3831D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000501358 0.000613352 -0.000453040 2 6 0.000152140 0.000173332 0.001225657 3 1 0.000090940 -0.000040587 -0.000331444 4 1 -0.000271206 -0.000021028 -0.000504980 5 1 -0.000014872 0.000158991 -0.000054799 6 6 0.000765362 -0.000713780 0.000472084 7 1 0.000294919 0.000409596 0.000405342 8 1 0.000136322 -0.000086723 -0.000237515 9 1 0.000048882 -0.000082255 -0.000350599 10 6 -0.000611994 0.000020211 0.000394583 11 1 0.000098195 -0.000125698 -0.000191127 12 1 -0.000242155 0.000383549 -0.000426829 13 1 0.000054824 -0.000688960 0.000052667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225657 RMS 0.000401225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001301980 RMS 0.000340778 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 Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -9.87D-04 DEPred=-1.11D-03 R= 8.90D-01 SS= 1.41D+00 RLast= 7.74D-01 DXNew= 4.0363D+00 2.3210D+00 Trust test= 8.90D-01 RLast= 7.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00192 0.00640 0.00676 0.04396 0.07414 Eigenvalues --- 0.07443 0.07527 0.07826 0.07883 0.07918 Eigenvalues --- 0.11409 0.13588 0.13776 0.14795 0.15828 Eigenvalues --- 0.15981 0.15991 0.16001 0.16006 0.16081 Eigenvalues --- 0.16758 0.22775 0.27618 0.27874 0.35378 Eigenvalues --- 0.37212 0.37227 0.37228 0.37230 0.37231 Eigenvalues --- 0.37238 0.37281 0.37440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.96045108D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16663 -0.16663 Iteration 1 RMS(Cart)= 0.03947775 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00130353 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44236 0.00039 0.00015 0.00222 0.00238 3.44474 R2 3.43821 0.00130 -0.00152 0.00605 0.00453 3.44274 R3 3.44184 0.00057 -0.00211 0.00287 0.00076 3.44260 R4 2.06351 -0.00032 0.00031 -0.00119 -0.00088 2.06264 R5 2.06284 -0.00002 0.00008 -0.00023 -0.00016 2.06268 R6 2.06244 0.00006 -0.00003 0.00012 0.00009 2.06253 R7 2.06400 -0.00039 0.00003 -0.00094 -0.00091 2.06309 R8 2.06254 0.00010 0.00031 -0.00012 0.00019 2.06273 R9 2.06358 -0.00035 0.00027 -0.00118 -0.00091 2.06267 R10 2.06193 0.00021 0.00031 0.00023 0.00054 2.06247 R11 2.06371 -0.00045 0.00028 -0.00135 -0.00107 2.06264 R12 2.06347 -0.00017 0.00010 -0.00039 -0.00028 2.06319 A1 1.79452 -0.00011 -0.00132 0.00085 -0.00047 1.79406 A2 1.78987 0.00015 0.00009 0.00119 0.00128 1.79115 A3 1.79496 0.00014 -0.00078 0.00153 0.00076 1.79572 A4 1.92918 -0.00003 0.00224 -0.00148 0.00076 1.92993 A5 1.87513 -0.00027 -0.00124 -0.00235 -0.00359 1.87154 A6 1.87152 0.00015 -0.00189 0.00173 -0.00016 1.87135 A7 1.93428 0.00029 -0.00001 0.00311 0.00310 1.93739 A8 1.93784 0.00007 0.00025 0.00132 0.00158 1.93942 A9 1.91381 -0.00023 0.00057 -0.00254 -0.00199 1.91182 A10 1.86769 0.00075 -0.00155 0.00519 0.00363 1.87132 A11 1.87334 -0.00008 -0.00214 -0.00038 -0.00252 1.87082 A12 1.93106 -0.00002 0.00242 -0.00130 0.00112 1.93218 A13 1.91170 -0.00034 0.00033 -0.00219 -0.00187 1.90983 A14 1.94007 -0.00033 0.00023 -0.00152 -0.00128 1.93878 A15 1.93751 0.00006 0.00057 0.00037 0.00094 1.93845 A16 1.87583 -0.00025 -0.00149 -0.00208 -0.00358 1.87225 A17 1.93139 -0.00039 0.00221 -0.00346 -0.00124 1.93015 A18 1.86590 0.00091 -0.00196 0.00612 0.00415 1.87005 A19 1.93781 0.00028 0.00084 0.00161 0.00245 1.94027 A20 1.91261 -0.00035 -0.00046 -0.00191 -0.00239 1.91022 A21 1.93790 -0.00019 0.00070 -0.00020 0.00050 1.93840 D1 -1.00498 0.00008 -0.00223 0.02659 0.02436 -0.98062 D2 1.10751 0.00025 -0.00170 0.02805 0.02634 1.13385 D3 -3.11955 -0.00008 -0.00269 0.02477 0.02209 -3.09746 D4 0.85401 0.00024 -0.00344 0.02885 0.02541 0.87942 D5 2.96650 0.00041 -0.00290 0.03030 0.02740 2.99390 D6 -1.26056 0.00009 -0.00389 0.02703 0.02315 -1.23742 D7 3.05209 0.00005 0.02756 -0.00847 0.01909 3.07118 D8 -1.18032 -0.00001 0.02603 -0.00856 0.01748 -1.16284 D9 0.93610 -0.00001 0.02682 -0.00911 0.01771 0.95381 D10 1.19700 -0.00013 0.02811 -0.01047 0.01763 1.21463 D11 -3.03541 -0.00018 0.02658 -0.01056 0.01603 -3.01939 D12 -0.91899 -0.00018 0.02737 -0.01111 0.01626 -0.90273 D13 -3.14014 0.00023 0.04448 0.03577 0.08026 -3.05988 D14 -1.02157 0.00019 0.04590 0.03435 0.08026 -0.94131 D15 1.09086 0.00030 0.04683 0.03590 0.08273 1.17359 D16 -1.28149 0.00020 0.04286 0.03750 0.08037 -1.20112 D17 0.83708 0.00016 0.04429 0.03609 0.08037 0.91745 D18 2.94952 0.00027 0.04521 0.03764 0.08284 3.03236 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.123983 0.001800 NO RMS Displacement 0.039472 0.001200 NO Predicted change in Energy=-7.556206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.668850 0.199978 -0.848639 2 6 0 -1.251660 1.727679 -0.042821 3 1 0 -1.182958 1.638951 1.042895 4 1 0 -0.627318 2.544762 -0.408875 5 1 0 -2.283857 1.886701 -0.359888 6 6 0 1.016273 0.010299 -0.182754 7 1 0 1.411276 -0.932285 -0.566685 8 1 0 1.611765 0.838534 -0.571201 9 1 0 1.002736 0.014864 0.908670 10 6 0 -1.601303 -1.094675 0.030657 11 1 0 -1.245108 -2.057986 -0.338585 12 1 0 -1.455549 -1.007481 1.108866 13 1 0 -2.653072 -0.970114 -0.234445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822877 0.000000 3 H 2.431636 1.091500 0.000000 4 H 2.386028 1.091523 1.799130 0.000000 5 H 2.385825 1.091445 1.800323 1.783134 0.000000 6 C 1.821818 2.848243 2.998556 3.029195 3.800410 7 H 2.385045 3.800140 3.991497 4.033687 4.652252 8 H 2.384519 3.044498 3.325124 2.819762 4.039701 9 H 2.432407 2.986866 2.726340 3.285329 3.989324 10 C 1.821745 2.844878 2.944885 3.793064 3.083343 11 H 2.385504 3.797206 3.947111 4.644555 4.079216 12 H 2.430778 2.974736 2.661252 3.950688 3.349570 13 H 2.384006 3.046106 3.255772 4.060598 2.883304 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 H 1.091547 1.782139 0.000000 9 H 1.091518 1.800186 1.799825 0.000000 10 C 2.849248 3.075519 3.797807 2.963613 0.000000 11 H 3.068538 2.894063 4.075004 3.302295 1.091413 12 H 2.968849 3.321417 3.954594 2.669913 1.091504 13 H 3.798417 4.078079 4.644722 3.954974 1.091793 11 12 13 11 H 0.000000 12 H 1.800822 0.000000 13 H 1.782322 1.799984 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): 5.9183124 5.9010651 3.6672413 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9726468615 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683245582 A.U. after 9 cycles Convg = 0.6781D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000216241 0.000524045 -0.000010869 2 6 0.000316721 -0.000098518 0.000203671 3 1 0.000071121 -0.000016543 -0.000106685 4 1 -0.000205766 0.000133280 -0.000185440 5 1 -0.000060104 0.000046405 0.000051296 6 6 0.000279387 -0.000250661 0.000186743 7 1 -0.000015825 0.000052593 0.000113224 8 1 0.000095273 -0.000027913 -0.000075271 9 1 -0.000115773 0.000098699 -0.000055645 10 6 -0.000305155 -0.000120060 -0.000134862 11 1 -0.000012543 -0.000148783 0.000064826 12 1 0.000088181 -0.000039244 -0.000108059 13 1 0.000080724 -0.000153299 0.000057070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524045 RMS 0.000162705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000349101 RMS 0.000138026 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 Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -8.33D-05 DEPred=-7.56D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.0363D+00 6.3756D-01 Trust test= 1.10D+00 RLast= 2.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00243 0.00487 0.00656 0.04411 0.07414 Eigenvalues --- 0.07432 0.07504 0.07772 0.07889 0.07944 Eigenvalues --- 0.11391 0.13649 0.13727 0.15071 0.15689 Eigenvalues --- 0.15980 0.15993 0.15999 0.16026 0.16114 Eigenvalues --- 0.16661 0.22207 0.27578 0.27833 0.35376 Eigenvalues --- 0.37192 0.37214 0.37227 0.37229 0.37230 Eigenvalues --- 0.37242 0.37263 0.37333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.18064097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35613 -0.50078 0.14466 Iteration 1 RMS(Cart)= 0.01760212 RMS(Int)= 0.00018545 Iteration 2 RMS(Cart)= 0.00019322 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44474 -0.00001 0.00071 -0.00032 0.00040 3.44513 R2 3.44274 0.00030 0.00294 -0.00048 0.00246 3.44519 R3 3.44260 0.00035 0.00210 0.00073 0.00284 3.44544 R4 2.06264 -0.00010 -0.00058 0.00017 -0.00042 2.06222 R5 2.06268 0.00005 -0.00012 0.00030 0.00018 2.06286 R6 2.06253 0.00005 0.00006 0.00016 0.00022 2.06275 R7 2.06309 -0.00009 -0.00035 0.00000 -0.00035 2.06274 R8 2.06273 0.00006 -0.00020 0.00037 0.00016 2.06289 R9 2.06267 -0.00005 -0.00056 0.00035 -0.00021 2.06246 R10 2.06247 0.00010 -0.00007 0.00041 0.00033 2.06281 R11 2.06264 -0.00010 -0.00063 0.00022 -0.00040 2.06224 R12 2.06319 -0.00011 -0.00019 -0.00022 -0.00041 2.06278 A1 1.79406 -0.00013 0.00098 -0.00214 -0.00116 1.79290 A2 1.79115 0.00032 0.00038 0.00274 0.00312 1.79427 A3 1.79572 -0.00017 0.00094 -0.00278 -0.00184 1.79388 A4 1.92993 -0.00008 -0.00167 0.00163 -0.00005 1.92988 A5 1.87154 0.00013 -0.00020 0.00051 0.00031 1.87185 A6 1.87135 0.00006 0.00158 -0.00189 -0.00030 1.87105 A7 1.93739 0.00006 0.00112 0.00055 0.00166 1.93905 A8 1.93942 0.00000 0.00035 -0.00011 0.00023 1.93965 A9 1.91182 -0.00017 -0.00120 -0.00076 -0.00195 1.90987 A10 1.87132 0.00010 0.00264 -0.00163 0.00101 1.87233 A11 1.87082 0.00010 0.00096 -0.00088 0.00009 1.87091 A12 1.93218 -0.00023 -0.00170 -0.00027 -0.00197 1.93020 A13 1.90983 -0.00005 -0.00096 0.00109 0.00015 1.90998 A14 1.93878 0.00004 -0.00066 0.00073 0.00007 1.93886 A15 1.93845 0.00004 -0.00016 0.00083 0.00067 1.93912 A16 1.87225 0.00015 0.00002 -0.00021 -0.00018 1.87207 A17 1.93015 -0.00013 -0.00236 0.00104 -0.00133 1.92882 A18 1.87005 0.00022 0.00318 -0.00047 0.00272 1.87277 A19 1.94027 -0.00010 0.00014 -0.00117 -0.00104 1.93923 A20 1.91022 -0.00012 -0.00045 0.00021 -0.00022 1.91000 A21 1.93840 0.00000 -0.00043 0.00060 0.00017 1.93857 D1 -0.98062 0.00015 0.01061 0.01822 0.02884 -0.95178 D2 1.13385 0.00026 0.01085 0.02017 0.03103 1.16489 D3 -3.09746 0.00016 0.01020 0.01858 0.02877 -3.06869 D4 0.87942 0.00003 0.01203 0.01543 0.02747 0.90689 D5 2.99390 0.00013 0.01227 0.01738 0.02966 3.02356 D6 -1.23742 0.00004 0.01162 0.01579 0.02740 -1.21002 D7 3.07118 0.00002 -0.01713 -0.00694 -0.02407 3.04711 D8 -1.16284 0.00007 -0.01637 -0.00695 -0.02333 -1.18617 D9 0.95381 0.00004 -0.01698 -0.00665 -0.02362 0.93019 D10 1.21463 -0.00024 -0.01813 -0.00837 -0.02649 1.18814 D11 -3.01939 -0.00019 -0.01736 -0.00838 -0.02575 -3.04514 D12 -0.90273 -0.00021 -0.01797 -0.00808 -0.02605 -0.92878 D13 -3.05988 0.00010 -0.01003 0.00322 -0.00682 -3.06670 D14 -0.94131 -0.00001 -0.01127 0.00228 -0.00899 -0.95030 D15 1.17359 0.00005 -0.01119 0.00333 -0.00786 1.16573 D16 -1.20112 0.00001 -0.00859 0.00093 -0.00767 -1.20879 D17 0.91745 -0.00010 -0.00982 -0.00002 -0.00984 0.90762 D18 3.03236 -0.00004 -0.00975 0.00103 -0.00871 3.02365 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.048124 0.001800 NO RMS Displacement 0.017604 0.001200 NO Predicted change in Energy=-1.610914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.667659 0.203881 -0.849190 2 6 0 -1.250202 1.730435 -0.040537 3 1 0 -1.157727 1.649321 1.043788 4 1 0 -0.644325 2.552510 -0.426198 5 1 0 -2.290595 1.876020 -0.337005 6 6 0 1.015979 0.010706 -0.177027 7 1 0 1.403008 -0.942742 -0.541219 8 1 0 1.619944 0.825727 -0.580304 9 1 0 0.999084 0.036703 0.913940 10 6 0 -1.601701 -1.096865 0.022506 11 1 0 -1.248657 -2.057986 -0.355878 12 1 0 -1.450289 -1.019236 1.100450 13 1 0 -2.654486 -0.969247 -0.236132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823087 0.000000 3 H 2.431632 1.091280 0.000000 4 H 2.386531 1.091618 1.800053 0.000000 5 H 2.385855 1.091561 1.800381 1.782077 0.000000 6 C 1.823118 2.848101 2.983362 3.046221 3.799793 7 H 2.386892 3.799484 3.973462 4.052356 4.650788 8 H 2.385817 3.057382 3.321361 2.851744 4.056430 9 H 2.431997 2.973053 2.696151 3.290296 3.971138 10 C 1.823247 2.849764 2.963388 3.799453 3.072763 11 H 2.386829 3.801523 3.963768 4.650466 4.069692 12 H 2.430971 2.983719 2.685144 3.967065 3.339895 13 H 2.387373 3.049353 3.276489 4.059513 2.870216 6 7 8 9 10 6 C 0.000000 7 H 1.091554 0.000000 8 H 1.091634 1.782154 0.000000 9 H 1.091408 1.799988 1.800220 0.000000 10 C 2.849347 3.061016 3.799834 2.973839 0.000000 11 H 3.072466 2.882611 4.073701 3.324530 1.091590 12 H 2.962297 3.292754 3.956660 2.673803 1.091291 13 H 3.799489 4.069034 4.648779 3.960199 1.091575 11 12 13 11 H 0.000000 12 H 1.800153 0.000000 13 H 1.782147 1.799734 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): 5.9073068 5.9007931 3.6633858 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8949840892 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683269938 A.U. after 9 cycles Convg = 0.2736D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032166 0.000046647 0.000056891 2 6 0.000024932 -0.000206338 -0.000062131 3 1 0.000020016 0.000011011 0.000012557 4 1 -0.000020740 -0.000023785 -0.000037130 5 1 -0.000038005 0.000012099 0.000090432 6 6 -0.000050609 -0.000002895 -0.000050324 7 1 -0.000023867 -0.000027785 -0.000010072 8 1 0.000008534 -0.000038125 0.000022468 9 1 -0.000044731 0.000037157 0.000010387 10 6 0.000089642 0.000127275 -0.000014966 11 1 0.000056109 0.000031828 -0.000000181 12 1 -0.000012593 -0.000011680 0.000070246 13 1 0.000023478 0.000044593 -0.000088177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206338 RMS 0.000056058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232338 RMS 0.000064928 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 Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.44D-05 DEPred=-1.61D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.0363D+00 2.8784D-01 Trust test= 1.51D+00 RLast= 9.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.00299 0.00654 0.04409 0.07413 Eigenvalues --- 0.07433 0.07509 0.07859 0.07907 0.07940 Eigenvalues --- 0.11498 0.13578 0.13832 0.14963 0.15908 Eigenvalues --- 0.15986 0.15989 0.16011 0.16049 0.16341 Eigenvalues --- 0.16869 0.24226 0.27636 0.27855 0.35393 Eigenvalues --- 0.37205 0.37215 0.37228 0.37230 0.37234 Eigenvalues --- 0.37241 0.37295 0.37614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-8.24786823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27131 -0.15541 -0.09612 -0.01978 Iteration 1 RMS(Cart)= 0.01040614 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00007446 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44513 -0.00017 0.00040 -0.00129 -0.00089 3.44425 R2 3.44519 -0.00011 0.00101 -0.00114 -0.00013 3.44506 R3 3.44544 -0.00023 0.00061 -0.00164 -0.00104 3.44440 R4 2.06222 0.00001 -0.00018 0.00012 -0.00005 2.06217 R5 2.06286 -0.00001 0.00004 -0.00003 0.00001 2.06286 R6 2.06275 0.00001 0.00007 0.00006 0.00013 2.06288 R7 2.06274 0.00002 -0.00020 0.00016 -0.00003 2.06270 R8 2.06289 -0.00003 0.00010 -0.00011 -0.00001 2.06288 R9 2.06246 0.00001 -0.00013 0.00012 -0.00001 2.06246 R10 2.06281 -0.00001 0.00019 -0.00004 0.00015 2.06295 R11 2.06224 0.00007 -0.00020 0.00033 0.00013 2.06237 R12 2.06278 0.00000 -0.00013 0.00008 -0.00005 2.06272 A1 1.79290 0.00003 -0.00053 0.00009 -0.00044 1.79246 A2 1.79427 -0.00007 0.00100 -0.00123 -0.00023 1.79404 A3 1.79388 -0.00005 -0.00050 -0.00077 -0.00127 1.79261 A4 1.92988 -0.00001 0.00034 -0.00047 -0.00013 1.92975 A5 1.87185 -0.00005 -0.00048 0.00013 -0.00035 1.87151 A6 1.87105 0.00010 -0.00032 0.00135 0.00103 1.87208 A7 1.93905 0.00002 0.00081 -0.00043 0.00038 1.93943 A8 1.93965 -0.00005 0.00028 -0.00073 -0.00046 1.93920 A9 1.90987 0.00000 -0.00069 0.00024 -0.00045 1.90942 A10 1.87233 -0.00004 0.00051 -0.00020 0.00031 1.87264 A11 1.87091 0.00007 -0.00052 0.00120 0.00068 1.87158 A12 1.93020 -0.00008 -0.00012 -0.00089 -0.00101 1.92919 A13 1.90998 0.00000 -0.00014 0.00011 -0.00003 1.90995 A14 1.93886 0.00004 -0.00010 0.00028 0.00018 1.93904 A15 1.93912 0.00000 0.00036 -0.00046 -0.00010 1.93903 A16 1.87207 -0.00007 -0.00064 0.00004 -0.00060 1.87147 A17 1.92882 0.00008 -0.00024 0.00076 0.00052 1.92934 A18 1.87277 -0.00014 0.00099 -0.00127 -0.00029 1.87248 A19 1.93923 0.00001 0.00010 -0.00034 -0.00024 1.93899 A20 1.91000 0.00006 -0.00039 0.00023 -0.00016 1.90984 A21 1.93857 0.00005 0.00019 0.00054 0.00072 1.93929 D1 -0.95178 0.00008 0.01038 0.00676 0.01714 -0.93464 D2 1.16489 0.00006 0.01127 0.00605 0.01732 1.18220 D3 -3.06869 0.00009 0.01005 0.00709 0.01713 -3.05155 D4 0.90689 0.00002 0.00999 0.00560 0.01559 0.92248 D5 3.02356 0.00000 0.01088 0.00488 0.01576 3.03932 D6 -1.21002 0.00002 0.00966 0.00592 0.01558 -1.19444 D7 3.04711 -0.00007 -0.00105 -0.00350 -0.00454 3.04257 D8 -1.18617 -0.00005 -0.00121 -0.00286 -0.00407 -1.19024 D9 0.93019 -0.00005 -0.00117 -0.00319 -0.00436 0.92583 D10 1.18814 0.00001 -0.00181 -0.00197 -0.00378 1.18436 D11 -3.04514 0.00003 -0.00197 -0.00133 -0.00331 -3.04845 D12 -0.92878 0.00003 -0.00193 -0.00166 -0.00360 -0.93238 D13 -3.06670 0.00002 0.01273 0.00296 0.01569 -3.05101 D14 -0.95030 0.00003 0.01231 0.00302 0.01533 -0.93497 D15 1.16573 0.00005 0.01302 0.00332 0.01634 1.18207 D16 -1.20879 0.00001 0.01232 0.00245 0.01477 -1.19401 D17 0.90762 0.00002 0.01190 0.00250 0.01441 0.92202 D18 3.02365 0.00005 0.01261 0.00281 0.01542 3.03907 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.032162 0.001800 NO RMS Displacement 0.010406 0.001200 NO Predicted change in Energy=-4.295621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.667929 0.205800 -0.849999 2 6 0 -1.248653 1.730780 -0.038130 3 1 0 -1.140708 1.653417 1.045010 4 1 0 -0.653211 2.555198 -0.434890 5 1 0 -2.294019 1.869959 -0.320075 6 6 0 1.014890 0.009281 -0.176941 7 1 0 1.399703 -0.945842 -0.539028 8 1 0 1.621683 0.821903 -0.580799 9 1 0 0.996592 0.037339 0.913950 10 6 0 -1.602165 -1.095313 0.019793 11 1 0 -1.238393 -2.056145 -0.349267 12 1 0 -1.462602 -1.010653 1.098878 13 1 0 -2.652812 -0.976495 -0.251308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822618 0.000000 3 H 2.431085 1.091252 0.000000 4 H 2.385834 1.091621 1.800269 0.000000 5 H 2.386297 1.091629 1.800132 1.781849 0.000000 6 C 1.823049 2.847184 2.973709 3.054635 3.798880 7 H 2.387066 3.798552 3.964721 4.059875 4.649760 8 H 2.386289 3.059310 3.311416 2.863695 4.061911 9 H 2.431157 2.969061 2.682710 3.298611 3.963513 10 C 1.822699 2.848706 2.969769 3.799142 3.063823 11 H 2.385908 3.799699 3.964140 4.649114 4.065648 12 H 2.430923 2.975570 2.683987 3.965205 3.317018 13 H 2.386633 3.057196 3.298990 4.062630 2.869802 6 7 8 9 10 6 C 0.000000 7 H 1.091535 0.000000 8 H 1.091629 1.782117 0.000000 9 H 1.091405 1.800081 1.800153 0.000000 10 C 2.847421 3.057096 3.798634 2.972533 0.000000 11 H 3.061530 2.868507 4.064087 3.312635 1.091666 12 H 2.967481 3.298443 3.961362 2.679575 1.091361 13 H 3.798595 4.062832 4.649098 3.962807 1.091546 11 12 13 11 H 0.000000 12 H 1.800125 0.000000 13 H 1.782084 1.800214 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): 5.9095538 5.9035132 3.6664443 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9332602758 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274281 A.U. after 9 cycles Convg = 0.4293D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058054 -0.000027935 0.000021500 2 6 -0.000030261 0.000002893 -0.000114899 3 1 0.000012170 0.000012647 0.000038978 4 1 0.000002638 -0.000000589 0.000037859 5 1 0.000002633 -0.000035134 0.000035186 6 6 -0.000005909 0.000093204 -0.000042736 7 1 -0.000033830 -0.000031005 -0.000026815 8 1 -0.000013595 -0.000019912 0.000025483 9 1 0.000001532 -0.000000308 0.000015306 10 6 0.000033745 -0.000038141 -0.000036453 11 1 -0.000012910 0.000031097 0.000021933 12 1 -0.000005081 -0.000024178 0.000022389 13 1 -0.000009185 0.000037360 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114899 RMS 0.000034885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073496 RMS 0.000024381 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 Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -4.34D-06 DEPred=-4.30D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 5.60D-02 DXNew= 4.0363D+00 1.6800D-01 Trust test= 1.01D+00 RLast= 5.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00234 0.00284 0.00663 0.04421 0.07419 Eigenvalues --- 0.07437 0.07535 0.07879 0.07898 0.07927 Eigenvalues --- 0.11463 0.13653 0.13851 0.14890 0.15917 Eigenvalues --- 0.15970 0.16005 0.16009 0.16049 0.16258 Eigenvalues --- 0.16889 0.23682 0.27626 0.27892 0.35378 Eigenvalues --- 0.37214 0.37221 0.37229 0.37233 0.37238 Eigenvalues --- 0.37249 0.37289 0.37573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.08770608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10337 -0.09099 -0.05811 0.04671 -0.00098 Iteration 1 RMS(Cart)= 0.00135562 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44425 -0.00002 -0.00019 0.00004 -0.00015 3.44409 R2 3.44506 -0.00006 -0.00020 -0.00003 -0.00023 3.44483 R3 3.44440 0.00000 -0.00012 0.00009 -0.00003 3.44437 R4 2.06217 0.00004 0.00003 0.00008 0.00011 2.06228 R5 2.06286 -0.00001 0.00001 -0.00004 -0.00003 2.06284 R6 2.06288 -0.00002 0.00001 -0.00005 -0.00004 2.06284 R7 2.06270 0.00002 0.00003 0.00003 0.00007 2.06277 R8 2.06288 -0.00003 -0.00001 -0.00009 -0.00010 2.06278 R9 2.06246 0.00002 0.00004 0.00001 0.00005 2.06251 R10 2.06295 -0.00004 0.00000 -0.00011 -0.00011 2.06284 R11 2.06237 0.00002 0.00006 0.00000 0.00006 2.06243 R12 2.06272 0.00001 0.00000 0.00003 0.00004 2.06276 A1 1.79246 0.00002 -0.00005 0.00024 0.00020 1.79266 A2 1.79404 -0.00003 -0.00004 -0.00014 -0.00018 1.79386 A3 1.79261 0.00002 -0.00019 0.00037 0.00018 1.79279 A4 1.92975 0.00001 -0.00004 0.00005 0.00001 1.92976 A5 1.87151 0.00003 0.00012 0.00012 0.00024 1.87175 A6 1.87208 -0.00002 0.00010 -0.00017 -0.00007 1.87201 A7 1.93943 -0.00003 -0.00008 -0.00017 -0.00026 1.93918 A8 1.93920 -0.00001 -0.00011 -0.00008 -0.00020 1.93900 A9 1.90942 0.00002 0.00002 0.00027 0.00029 1.90971 A10 1.87264 -0.00007 -0.00013 -0.00035 -0.00048 1.87216 A11 1.87158 0.00003 0.00017 0.00013 0.00030 1.87188 A12 1.92919 0.00001 -0.00017 0.00017 0.00001 1.92920 A13 1.90995 0.00002 0.00009 0.00008 0.00017 1.91012 A14 1.93904 0.00002 0.00008 -0.00008 0.00000 1.93904 A15 1.93903 -0.00001 -0.00004 0.00003 -0.00001 1.93902 A16 1.87147 0.00002 0.00009 0.00003 0.00012 1.87159 A17 1.92934 0.00004 0.00011 0.00017 0.00028 1.92962 A18 1.87248 -0.00005 -0.00020 -0.00011 -0.00031 1.87217 A19 1.93899 -0.00002 -0.00014 0.00005 -0.00010 1.93889 A20 1.90984 0.00002 0.00009 0.00006 0.00015 1.90998 A21 1.93929 -0.00001 0.00006 -0.00019 -0.00013 1.93916 D1 -0.93464 0.00000 0.00100 0.00097 0.00197 -0.93267 D2 1.18220 -0.00001 0.00096 0.00086 0.00182 1.18402 D3 -3.05155 0.00002 0.00110 0.00114 0.00224 -3.04931 D4 0.92248 0.00001 0.00077 0.00140 0.00217 0.92464 D5 3.03932 0.00000 0.00073 0.00129 0.00201 3.04133 D6 -1.19444 0.00003 0.00087 0.00157 0.00244 -1.19200 D7 3.04257 -0.00002 -0.00148 0.00043 -0.00105 3.04151 D8 -1.19024 -0.00001 -0.00136 0.00041 -0.00094 -1.19119 D9 0.92583 0.00000 -0.00139 0.00063 -0.00076 0.92507 D10 1.18436 0.00000 -0.00136 0.00039 -0.00097 1.18339 D11 -3.04845 0.00001 -0.00124 0.00037 -0.00087 -3.04931 D12 -0.93238 0.00002 -0.00128 0.00059 -0.00068 -0.93306 D13 -3.05101 -0.00002 -0.00187 -0.00030 -0.00217 -3.05318 D14 -0.93497 -0.00001 -0.00193 -0.00012 -0.00205 -0.93702 D15 1.18207 -0.00002 -0.00191 -0.00032 -0.00224 1.17984 D16 -1.19401 0.00000 -0.00199 0.00003 -0.00196 -1.19597 D17 0.92202 0.00001 -0.00205 0.00021 -0.00184 0.92019 D18 3.03907 -0.00001 -0.00204 0.00001 -0.00203 3.03704 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003322 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-1.779764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.667375 0.205834 -0.849957 2 6 0 -1.248755 1.730629 -0.038392 3 1 0 -1.139381 1.654098 1.044722 4 1 0 -0.654750 2.555584 -0.436151 5 1 0 -2.294681 1.868252 -0.318938 6 6 0 1.015143 0.009428 -0.176446 7 1 0 1.399297 -0.946260 -0.537848 8 1 0 1.622468 0.821405 -0.580665 9 1 0 0.996617 0.038200 0.914450 10 6 0 -1.602059 -1.095208 0.019423 11 1 0 -1.239726 -2.056041 -0.350880 12 1 0 -1.461620 -1.011956 1.098536 13 1 0 -2.652800 -0.974737 -0.250660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822536 0.000000 3 H 2.431063 1.091310 0.000000 4 H 2.385942 1.091606 1.800148 0.000000 5 H 2.386156 1.091608 1.800042 1.782004 0.000000 6 C 1.822926 2.847248 2.972904 3.055961 3.798745 7 H 2.386601 3.798337 3.963745 4.061079 4.649179 8 H 2.386384 3.060174 3.311052 2.866005 4.063058 9 H 2.431070 2.968824 2.681526 3.299752 3.962698 10 C 1.822681 2.848424 2.970520 3.799108 3.062075 11 H 2.385946 3.799552 3.965211 4.649360 4.063745 12 H 2.431144 2.976523 2.685997 3.966566 3.316447 13 H 2.386381 3.055390 3.298367 4.060761 2.866269 6 7 8 9 10 6 C 0.000000 7 H 1.091570 0.000000 8 H 1.091578 1.782211 0.000000 9 H 1.091433 1.800134 1.800131 0.000000 10 C 2.847513 3.056284 3.798827 2.973012 0.000000 11 H 3.062846 2.868974 4.065052 3.314835 1.091609 12 H 2.967011 3.296500 3.961379 2.679485 1.091393 13 H 3.798406 4.062361 4.648972 3.962545 1.091565 11 12 13 11 H 0.000000 12 H 1.800043 0.000000 13 H 1.782144 1.800174 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): 5.9091715 5.9046245 3.6665533 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9378365227 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065693. SCF Done: E(RB3LYP) = -517.683274515 A.U. after 6 cycles Convg = 0.8601D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023857 -0.000006496 0.000003225 2 6 -0.000019138 0.000010775 -0.000022921 3 1 0.000004401 0.000000217 0.000007126 4 1 -0.000002584 -0.000000336 0.000012177 5 1 -0.000001588 -0.000009479 0.000012997 6 6 -0.000010945 0.000010426 -0.000007682 7 1 0.000000368 -0.000002176 -0.000008115 8 1 -0.000005996 0.000001356 0.000001001 9 1 0.000004601 -0.000005639 -0.000002281 10 6 0.000011703 -0.000009489 0.000000735 11 1 -0.000004545 0.000002146 0.000000996 12 1 0.000001226 -0.000001072 0.000002273 13 1 -0.000001359 0.000009766 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023857 RMS 0.000008668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016602 RMS 0.000006662 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 Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.34D-07 DEPred=-1.78D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.61D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00233 0.00291 0.00567 0.04435 0.07106 Eigenvalues --- 0.07442 0.07478 0.07729 0.07896 0.07937 Eigenvalues --- 0.11436 0.12843 0.13721 0.14927 0.15811 Eigenvalues --- 0.15981 0.16008 0.16048 0.16136 0.16237 Eigenvalues --- 0.16944 0.23502 0.27570 0.27858 0.35382 Eigenvalues --- 0.37096 0.37221 0.37224 0.37230 0.37236 Eigenvalues --- 0.37260 0.37289 0.37352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.35619513D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36024 -0.36868 -0.00380 0.01668 -0.00444 Iteration 1 RMS(Cart)= 0.00051881 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44409 0.00001 -0.00004 0.00006 0.00001 3.44411 R2 3.44483 -0.00001 -0.00009 0.00001 -0.00009 3.44474 R3 3.44437 0.00000 -0.00003 0.00001 -0.00002 3.44434 R4 2.06228 0.00000 0.00004 -0.00001 0.00003 2.06230 R5 2.06284 0.00000 -0.00001 -0.00001 -0.00002 2.06282 R6 2.06284 0.00000 -0.00002 0.00000 -0.00002 2.06282 R7 2.06277 0.00001 0.00002 0.00000 0.00002 2.06279 R8 2.06278 0.00000 -0.00004 0.00001 -0.00003 2.06276 R9 2.06251 0.00000 0.00002 -0.00001 0.00000 2.06251 R10 2.06284 0.00000 -0.00004 0.00002 -0.00003 2.06282 R11 2.06243 0.00000 0.00002 -0.00001 0.00001 2.06244 R12 2.06276 0.00000 0.00002 0.00000 0.00001 2.06277 A1 1.79266 0.00002 0.00009 0.00009 0.00018 1.79283 A2 1.79386 -0.00002 -0.00010 -0.00007 -0.00017 1.79369 A3 1.79279 0.00000 0.00010 -0.00006 0.00004 1.79283 A4 1.92976 0.00000 0.00001 -0.00006 -0.00005 1.92972 A5 1.87175 0.00001 0.00007 0.00006 0.00013 1.87187 A6 1.87201 0.00000 -0.00003 0.00001 -0.00002 1.87199 A7 1.93918 -0.00001 -0.00010 0.00000 -0.00010 1.93907 A8 1.93900 0.00000 -0.00006 -0.00001 -0.00007 1.93893 A9 1.90971 0.00001 0.00012 0.00001 0.00013 1.90984 A10 1.87216 0.00000 -0.00017 0.00009 -0.00008 1.87208 A11 1.87188 0.00000 0.00009 -0.00006 0.00003 1.87191 A12 1.92920 0.00001 0.00004 0.00001 0.00005 1.92925 A13 1.91012 0.00000 0.00005 -0.00003 0.00002 1.91015 A14 1.93904 0.00000 -0.00001 -0.00002 -0.00003 1.93901 A15 1.93902 0.00000 -0.00001 0.00001 0.00001 1.93903 A16 1.87159 0.00001 0.00003 0.00010 0.00013 1.87172 A17 1.92962 0.00000 0.00011 -0.00008 0.00003 1.92965 A18 1.87217 -0.00002 -0.00012 -0.00006 -0.00019 1.87198 A19 1.93889 0.00000 -0.00001 0.00004 0.00003 1.93892 A20 1.90998 0.00000 0.00005 -0.00001 0.00004 1.91002 A21 1.93916 0.00000 -0.00005 0.00001 -0.00005 1.93912 D1 -0.93267 0.00000 0.00032 0.00043 0.00075 -0.93192 D2 1.18402 0.00000 0.00025 0.00043 0.00067 1.18469 D3 -3.04931 0.00001 0.00041 0.00047 0.00088 -3.04843 D4 0.92464 0.00000 0.00043 0.00037 0.00080 0.92544 D5 3.04133 0.00000 0.00035 0.00037 0.00072 3.04205 D6 -1.19200 0.00001 0.00052 0.00041 0.00093 -1.19108 D7 3.04151 0.00000 0.00004 0.00048 0.00052 3.04204 D8 -1.19119 0.00000 0.00006 0.00046 0.00052 -1.19066 D9 0.92507 0.00000 0.00013 0.00045 0.00058 0.92565 D10 1.18339 0.00001 0.00008 0.00055 0.00064 1.18402 D11 -3.04931 0.00001 0.00010 0.00053 0.00064 -3.04868 D12 -0.93306 0.00001 0.00018 0.00052 0.00069 -0.93237 D13 -3.05318 -0.00001 -0.00047 -0.00016 -0.00064 -3.05381 D14 -0.93702 0.00000 -0.00040 -0.00010 -0.00050 -0.93752 D15 1.17984 -0.00001 -0.00048 -0.00018 -0.00066 1.17918 D16 -1.19597 0.00000 -0.00038 -0.00011 -0.00049 -1.19646 D17 0.92019 0.00001 -0.00031 -0.00004 -0.00035 0.91984 D18 3.03704 0.00000 -0.00039 -0.00012 -0.00050 3.03654 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-2.593070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8229 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8227 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7116 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7805 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7193 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5673 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2431 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.2584 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.1066 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0966 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4182 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2671 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2511 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5349 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.442 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0987 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0977 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2339 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.5592 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2674 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.0903 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.434 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.1059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.4379 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 67.8394 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.7126 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 52.9781 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.2554 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.2967 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.2659 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.2499 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.0024 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.8031 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.7128 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.4605 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.9341 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.6872 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 67.5997 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -68.524 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 52.7229 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.667375 0.205834 -0.849957 2 6 0 -1.248755 1.730629 -0.038392 3 1 0 -1.139381 1.654098 1.044722 4 1 0 -0.654750 2.555584 -0.436151 5 1 0 -2.294681 1.868252 -0.318938 6 6 0 1.015143 0.009428 -0.176446 7 1 0 1.399297 -0.946260 -0.537848 8 1 0 1.622468 0.821405 -0.580665 9 1 0 0.996617 0.038200 0.914450 10 6 0 -1.602059 -1.095208 0.019423 11 1 0 -1.239726 -2.056041 -0.350880 12 1 0 -1.461620 -1.011956 1.098536 13 1 0 -2.652800 -0.974737 -0.250660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822536 0.000000 3 H 2.431063 1.091310 0.000000 4 H 2.385942 1.091606 1.800148 0.000000 5 H 2.386156 1.091608 1.800042 1.782004 0.000000 6 C 1.822926 2.847248 2.972904 3.055961 3.798745 7 H 2.386601 3.798337 3.963745 4.061079 4.649179 8 H 2.386384 3.060174 3.311052 2.866005 4.063058 9 H 2.431070 2.968824 2.681526 3.299752 3.962698 10 C 1.822681 2.848424 2.970520 3.799108 3.062075 11 H 2.385946 3.799552 3.965211 4.649360 4.063745 12 H 2.431144 2.976523 2.685997 3.966566 3.316447 13 H 2.386381 3.055390 3.298367 4.060761 2.866269 6 7 8 9 10 6 C 0.000000 7 H 1.091570 0.000000 8 H 1.091578 1.782211 0.000000 9 H 1.091433 1.800134 1.800131 0.000000 10 C 2.847513 3.056284 3.798827 2.973012 0.000000 11 H 3.062846 2.868974 4.065052 3.314835 1.091609 12 H 2.967011 3.296500 3.961379 2.679485 1.091393 13 H 3.798406 4.062361 4.648972 3.962545 1.091565 11 12 13 11 H 0.000000 12 H 1.800043 0.000000 13 H 1.782144 1.800174 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): 5.9091715 5.9046245 3.6665533 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06905 -0.92095 Alpha occ. eigenvalues -- -0.92087 -0.81208 -0.66854 -0.66215 -0.66212 Alpha occ. eigenvalues -- -0.62227 -0.62216 -0.60268 -0.58063 -0.58057 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17638 -0.17618 -0.13430 -0.09931 -0.05812 Alpha virt. eigenvalues -- -0.05805 -0.05752 -0.02780 -0.02772 -0.00513 Alpha virt. eigenvalues -- -0.00469 0.01357 0.16086 0.17613 0.17618 Alpha virt. eigenvalues -- 0.23364 0.23373 0.25275 0.37266 0.39640 Alpha virt. eigenvalues -- 0.39645 0.45547 0.48784 0.48808 0.56390 Alpha virt. eigenvalues -- 0.58603 0.59283 0.59331 0.65037 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66935 0.71063 0.71081 0.71723 Alpha virt. eigenvalues -- 0.71739 0.71839 0.80385 0.80390 1.09271 Alpha virt. eigenvalues -- 1.10780 1.10822 1.21621 1.24087 1.24100 Alpha virt. eigenvalues -- 1.31725 1.31733 1.39897 1.74933 1.81878 Alpha virt. eigenvalues -- 1.81894 1.82560 1.82575 1.84391 1.84402 Alpha virt. eigenvalues -- 1.87307 1.87311 1.89730 1.91302 1.91319 Alpha virt. eigenvalues -- 2.14996 2.15007 2.15205 2.15357 2.16382 Alpha virt. eigenvalues -- 2.16396 2.38461 2.42212 2.42232 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63298 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99014 3.18695 3.20241 Alpha virt. eigenvalues -- 3.20246 3.21841 3.22611 3.22620 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23992 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971471 0.250559 -0.032222 -0.030592 -0.030587 0.250636 2 C 0.250559 5.162896 0.376197 0.381890 0.381885 -0.030146 3 H -0.032222 0.376197 0.492207 -0.018432 -0.018457 -0.004094 4 H -0.030592 0.381890 -0.018432 0.462141 -0.014805 -0.000579 5 H -0.030587 0.381885 -0.018457 -0.014805 0.462060 0.002100 6 C 0.250636 -0.030146 -0.004094 -0.000579 0.002100 5.162896 7 H -0.030565 0.002099 0.000005 0.000001 -0.000053 0.381882 8 H -0.030593 -0.000567 -0.000280 0.001497 0.000000 0.381892 9 H -0.032230 -0.004113 0.004031 -0.000286 0.000006 0.376164 10 C 0.250581 -0.030080 -0.004095 0.002097 -0.000575 -0.030117 11 H -0.030628 0.002099 0.000005 -0.000052 0.000000 -0.000554 12 H -0.032215 -0.004064 0.003999 0.000004 -0.000278 -0.004134 13 H -0.030556 -0.000590 -0.000285 0.000002 0.001498 0.002098 7 8 9 10 11 12 1 S -0.030565 -0.030593 -0.032230 0.250581 -0.030628 -0.032215 2 C 0.002099 -0.000567 -0.004113 -0.030080 0.002099 -0.004064 3 H 0.000005 -0.000280 0.004031 -0.004095 0.000005 0.003999 4 H 0.000001 0.001497 -0.000286 0.002097 -0.000052 0.000004 5 H -0.000053 0.000000 0.000006 -0.000575 0.000000 -0.000278 6 C 0.381882 0.381892 0.376164 -0.030117 -0.000554 -0.004134 7 H 0.462106 -0.014791 -0.018438 -0.000568 0.001485 -0.000287 8 H -0.014791 0.462044 -0.018462 0.002100 0.000000 0.000007 9 H -0.018438 -0.018462 0.492273 -0.004104 -0.000279 0.004047 10 C -0.000568 0.002100 -0.004104 5.162884 0.381914 0.376170 11 H 0.001485 0.000000 -0.000279 0.381914 0.461998 -0.018475 12 H -0.000287 0.000007 0.004047 0.376170 -0.018475 0.492221 13 H 0.000001 -0.000053 0.000005 0.381867 -0.014794 -0.018418 13 1 S -0.030556 2 C -0.000590 3 H -0.000285 4 H 0.000002 5 H 0.001498 6 C 0.002098 7 H 0.000001 8 H -0.000053 9 H 0.000005 10 C 0.381867 11 H -0.014794 12 H -0.018418 13 H 0.462147 Mulliken atomic charges: 1 1 S 0.556941 2 C -0.488065 3 H 0.201422 4 H 0.217114 5 H 0.217204 6 C -0.488045 7 H 0.217121 8 H 0.217207 9 H 0.201385 10 C -0.488072 11 H 0.217284 12 H 0.201424 13 H 0.217079 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556941 2 C 0.147675 6 C 0.147669 10 C 0.147715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 497.2022 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9618 Y= 1.0290 Z= -0.6224 Tot= 3.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1062 YY= -22.6676 ZZ= -30.7101 XY= -0.6395 XZ= -0.1682 YZ= -0.2265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7218 YY= 2.1603 ZZ= -5.8821 XY= -0.6395 XZ= -0.1682 YZ= -0.2265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.8727 YYY= -13.4336 ZZZ= 35.8393 XYY= 11.4403 XXY= -5.5503 XXZ= 7.1069 XZZ= 20.2357 YZZ= -6.3797 YYZ= 6.8801 XYZ= 0.1411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.6617 YYYY= -199.4768 ZZZZ= -104.3604 XXXY= 11.3880 XXXZ= -8.6824 YYYX= 6.6745 YYYZ= 5.5504 ZZZX= -18.0375 ZZZY= 8.3452 XXYY= -71.9274 XXZZ= -65.8748 YYZZ= -53.6848 XXYZ= 0.8830 YYXZ= -4.7511 ZZXY= 4.3505 N-N= 1.859378365227D+02 E-N=-1.583499825458D+03 KE= 5.151293199269D+02 1|1|UNPC-CHWS-LAP86|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|LEB09|25-Jan-201 3|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||sulhurcationopt| |1,1|S,-0.6673752494,0.2058338867,-0.8499567213|C,-1.2487548702,1.7306 288582,-0.0383924349|H,-1.1393808911,1.6540975998,1.0447224864|H,-0.65 47504144,2.5555840379,-0.4361512741|H,-2.2946812479,1.8682515388,-0.31 89375475|C,1.0151425325,0.0094283418,-0.1764460306|H,1.3992965696,-0.9 462595381,-0.5378483184|H,1.6224677091,0.8214053331,-0.5806646422|H,0. 9966165908,0.0381997769,0.9144504888|C,-1.6020593949,-1.0952075577,0.0 194233359|H,-1.2397262731,-2.0560406708,-0.3508796927|H,-1.4616196672, -1.0119563519,1.0985359832|H,-2.6527998138,-0.9747373848,-0.2506604127 ||Version=EM64W-G09RevC.01|HF=-517.6832745|RMSD=8.601e-009|RMSF=8.668e -006|Dipole=0.0264375,0.0044231,0.3786991|Quadrupole=2.7670654,1.60615 49,-4.3732202,-0.4754765,-0.1250723,-0.1684053|PG=C01 [X(C3H9S1)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 21 minutes 32.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 12:17:59 2013.