Gaussian 09 GINC-KIMIK2073 CBGUSER 000130473 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.18779999999992 0 1 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30180.inp" -scrdir="/scratch/" chk=000130473.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 17 10 11 18 12 19 11 12 8 9 10 11 13 14 12 15 16 1.7748 1.3409 1.6872 1.3533 0.981 1.3532 0.981 1.225 1.2249 1.4653 1.4658 1.4084 1.5071 1.0955 1.0931 1.507 1.0961 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 10 11 12 8 8 9 7 7 7 11 11 13 7 7 7 12 12 15 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 17 18 19 9 10 10 11 13 14 13 14 14 12 15 16 15 16 16 2 7 7 5 8 8 6 9 9 96.7779 111.9866 111.9923 113.6724 122.657 123.6433 112.9229 109.0346 110.2264 108.7031 107.9537 107.8651 112.917 108.875 111.0752 107.9951 108.6085 107.1652 117.3368 116.4948 126.164 123.2088 113.5619 123.2293 123.2115 113.5616 123.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 18 18 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 13 13 14 14 7 7 15 15 16 16 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 7 5 8 6 9 11 13 14 11 13 14 12 15 16 12 15 16 1 2 1 2 3 5 3 5 3 5 4 6 4 6 4 6 -0.3696 -179.6581 0.0431 179.9742 0.035 179.9638 88.5054 -32.4381 -150.665 -89.6546 149.4019 31.1749 92.1949 -27.7396 -145.5154 -89.6659 150.3996 32.6238 179.2116 -0.0055 1.2359 -177.9812 0.5578 -179.5111 121.6897 -58.3792 -121.5568 58.3743 0.5577 -179.5134 120.9965 -59.0747 -123.1041 56.8247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 4066 LenP2D= 13438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00364 0.00719 0.00755 0.00847 0.01092 0.01593 0.02308 0.02325 0.03483 0.04014 0.04668 0.04909 0.05535 0.06447 0.06597 0.09541 0.10519 0.13419 0.13855 0.15343 0.16003 0.16148 0.19341 0.22334 0.23143 0.24234 0.24745 0.25011 0.25066 0.25662 0.26264 0.27937 0.30217 0.31555 0.32866 0.34008 0.34118 0.34418 0.34635 0.35374 0.37280 0.38118 0.48351 0.48498 0.51169 0.51275 0.53635 0.55063 0.92614 0.94002 RFO step: Lambda=-1.36736070D-06. 1 2 3 0.00207502 0.00000437 0.00000000 0.00000328 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.50571 2.60768 3.21698 2.64462 1.88190 2.63965 1.88150 2.35539 2.35480 2.77687 2.77816 2.60725 2.88791 2.08936 2.08635 2.89589 2.08881 2.08373 1.62111 1.90839 1.91535 2.03856 2.09328 2.15115 2.01684 1.90622 1.89776 1.89352 1.86870 1.87585 2.01747 1.89331 1.93668 1.88417 1.87969 1.84415 2.12023 1.97431 2.18858 2.14641 1.96825 2.16798 2.15318 1.95444 2.17417 0.05099 -3.10206 -0.05772 3.11812 -0.05110 -3.13824 1.38687 -0.75316 -2.79530 -1.77507 2.36808 0.32594 1.52778 -0.59039 -2.60884 -1.59272 2.57229 0.55384 -3.04440 0.08521 0.07547 -3.07811 -0.19294 2.98340 1.95382 -1.15303 -2.30968 0.86665 -0.42432 2.77251 1.69876 -1.38760 -2.60070 0.59613 0.00022 -0.00006 -0.00018 0.00001 -0.00003 0.00013 -0.00004 -0.00017 -0.00023 0.00005 0.00017 -0.00005 0.00007 -0.00005 0.00001 0.00010 -0.00001 -0.00004 0.00009 0.00011 0.00009 0.00001 -0.00023 0.00022 0.00008 -0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00019 -0.00005 -0.00005 -0.00007 -0.00004 -0.00001 -0.00001 0.00018 -0.00017 -0.00007 0.00006 0.00002 -0.00014 0.00017 -0.00002 -0.00005 0.00002 0.00005 -0.00003 0.00011 -0.00010 -0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00004 0.00004 -0.00002 0.00006 0.00004 -0.00004 0.00005 -0.00003 0.00004 -0.00004 0.00011 -0.00010 0.00013 -0.00008 0.00007 -0.00014 -0.00037 -0.00002 0.00013 0.00031 -0.00005 0.00011 -0.00002 -0.00009 0.00000 0.00038 0.00040 -0.00008 -0.00037 0.00001 0.00005 -0.00022 0.00003 -0.00001 0.00022 0.00001 -0.00003 -0.00018 -0.00016 0.00034 0.00011 -0.00036 -0.00015 0.00022 0.00025 -0.00008 0.00048 -0.00027 -0.00008 0.00018 -0.00006 -0.00031 0.00006 0.00023 -0.00028 -0.00003 -0.00010 0.00015 -0.00006 0.00056 -0.00028 0.00071 0.00137 0.00065 -0.00030 0.00253 -0.00245 -0.00187 -0.00196 -0.00158 -0.00193 -0.00202 -0.00164 -0.00171 -0.00207 -0.00149 -0.00164 -0.00200 -0.00142 0.00000 0.00069 -0.00007 0.00062 -0.00151 -0.00248 -0.00173 -0.00269 -0.00158 -0.00255 0.00490 -0.00015 0.00501 -0.00004 0.00471 -0.00034 0.00110 -0.00009 -0.00046 -0.00030 0.00003 -0.00001 -0.00001 0.00000 -0.00012 -0.00038 -0.00032 0.00006 0.00058 -0.00008 -0.00006 0.00042 -0.00003 -0.00003 0.00000 0.00033 0.00029 0.00012 -0.00036 0.00025 0.00017 0.00031 -0.00003 -0.00011 -0.00022 -0.00015 0.00002 0.00028 0.00005 -0.00032 0.00001 -0.00006 -0.00019 0.00018 0.00002 -0.00011 0.00026 -0.00011 -0.00012 -0.00009 0.00024 -0.00315 -0.00193 0.00059 -0.00069 0.00030 -0.00037 0.00166 0.00144 0.00147 0.00263 0.00241 0.00244 0.00149 0.00168 0.00156 0.00049 0.00068 0.00056 -0.00094 0.00033 0.00009 0.00136 0.00329 0.00199 0.00373 0.00243 0.00339 0.00209 0.00037 -0.00029 0.00051 -0.00016 0.00029 -0.00038 0.00073 -0.00011 -0.00033 0.00001 -0.00002 0.00010 -0.00003 -0.00009 -0.00011 0.00000 0.00008 -0.00002 0.00021 -0.00007 -0.00001 0.00020 0.00001 -0.00004 0.00022 0.00034 0.00026 -0.00006 -0.00052 0.00059 0.00028 -0.00005 -0.00018 0.00012 0.00004 -0.00023 0.00050 0.00000 -0.00003 -0.00013 -0.00006 -0.00037 -0.00012 0.00041 -0.00027 -0.00014 0.00016 0.00005 -0.00018 0.00048 -0.00003 -0.00243 -0.00056 0.00125 -0.00099 0.00282 -0.00282 -0.00021 -0.00052 -0.00011 0.00070 0.00039 0.00080 -0.00022 -0.00039 0.00006 -0.00114 -0.00132 -0.00086 -0.00093 0.00103 0.00003 0.00199 0.00178 -0.00049 0.00200 -0.00026 0.00181 -0.00046 0.00527 -0.00044 0.00552 -0.00020 0.00500 -0.00072 3.50643 2.60758 3.21665 2.64463 1.88188 2.63976 1.88148 2.35530 2.35468 2.77686 2.77824 2.60723 2.88811 2.08928 2.08635 2.89610 2.08881 2.08369 1.62133 1.90873 1.91561 2.03850 2.09277 2.15175 2.01712 1.90617 1.89758 1.89363 1.86873 1.87562 2.01798 1.89332 1.93665 1.88404 1.87963 1.84378 2.12011 1.97472 2.18831 2.14627 1.96842 2.16802 2.15300 1.95492 2.17414 0.04855 -3.10262 -0.05647 3.11713 -0.04828 -3.14106 1.38667 -0.75367 -2.79541 -1.77437 2.36847 0.32674 1.52757 -0.59078 -2.60878 -1.59386 2.57097 0.55298 -3.04533 0.08624 0.07550 -3.07612 -0.19116 2.98291 1.95583 -1.15329 -2.30787 0.86619 -0.41904 2.77207 1.70428 -1.38779 -2.59570 0.59541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000092 0.007816 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106082e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 17 10 11 18 12 19 11 12 8 9 10 11 13 14 12 15 16 1.8551 1.3799 1.7024 1.3995 0.9959 1.3968 0.9956 1.2464 1.2461 1.4695 1.4701 1.3797 1.5282 1.1056 1.1041 1.5324 1.1053 1.1027 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 10 11 12 8 8 9 7 7 7 11 11 13 7 7 7 12 12 15 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 17 18 19 9 10 10 11 13 14 13 14 14 12 15 16 15 16 16 2 7 7 5 8 8 6 9 9 92.8826 109.3427 109.7416 116.8007 119.9363 123.252 115.5564 109.2186 108.7338 108.4905 107.0685 107.4783 115.5927 108.4788 110.9634 107.955 107.6985 105.6621 121.4801 113.1198 125.3965 122.98 112.7727 124.2159 123.3681 111.9814 124.5705 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 17 17 18 18 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 13 13 14 14 7 7 15 15 16 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 7 5 8 6 9 11 13 14 11 13 14 12 15 16 12 15 16 1 2 1 2 3 5 3 5 3 5 4 6 4 6 4 2.9213 -177.735 -3.3071 178.655 -2.9281 -179.8079 79.462 -43.1526 -160.1589 -101.7041 135.6813 18.675 87.5355 -33.8268 -149.4754 -91.2561 147.3816 31.733 -174.4313 4.8821 4.324 -176.3626 -11.0545 170.9359 111.9458 -66.0637 -132.3349 49.6556 -24.3116 158.853 97.332 -79.5034 -149.0091 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.957433 0.000000 4.442408 3.833652 0.000000 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74100 1.22743 0.97636 1.00925 1.07915 0.84403 1.80183 1.79168 1.80510 0.21016 0.21091 0.20987 0.74744 0.63065 0.78630 0.66259 0.39661 0.78679 0.74103 1.22738 0.97729 1.00956 1.06253 0.87535 1.79740 1.80116 1.79797 0.21206 0.21123 0.21209 0.67287 0.72569 0.67740 0.57853 0.69290 0.66856 1.13228 0.85945 0.95259 0.86267 1.17868 1.24620 1.05430 0.38082 0.47019 0.24542 1.13229 0.85945 0.95316 0.86236 1.17272 1.24384 1.06169 0.37316 0.46749 0.25241 1.13250 0.85918 0.97626 0.84156 1.11013 1.03757 1.24609 0.27346 0.32197 0.41599 1.13250 0.85918 0.97630 0.84140 1.11810 1.03753 1.23800 0.28003 0.31748 0.41196 1.15916 0.83120 0.82063 0.64402 1.03842 0.93486 1.10305 0.19164 -0.01797 0.24273 1.17424 0.81415 0.74024 0.64524 0.84213 0.91977 0.92276 0.07108 0.17664 0.17196 1.17422 0.81415 0.73864 0.65574 0.85088 0.91970 0.91819 0.07818 0.18566 0.16358 1.17456 0.81420 0.77934 0.61005 0.86180 0.85213 0.81808 0.19246 0.20852 0.24927 1.17459 0.81403 0.81449 0.17655 0.89256 0.76422 0.80984 0.11016 0.14545 0.09014 1.17458 0.81402 0.81367 0.17805 0.89331 0.76824 0.80743 0.11225 0.14389 0.09226 0.51129 0.21976 0.50242 0.18295 0.51026 0.20836 0.50783 0.18820 0.50403 0.32801 0.47487 0.13377 0.47454 0.13217 -1.3623 0.9181 1.0010 1.9237 -92.4946 -88.1117 -79.2609 4.5911 14.1025 -3.7340 -5.8721 -1.4893 7.3615 4.5911 14.1025 -3.7340 1.2425 92.9447 -3.5935 -15.3664 6.9793 -0.9757 1.8555 49.0575 12.0646 17.3252 -1819.6025 -1406.2562 -383.8845 -13.6692 244.5341 58.9918 -46.0615 92.7375 7.1637 -625.7884 -270.8998 -321.1900 -0.7482 31.4031 -1.8820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.104496 0.000000 4.804925 4.280154 0.000000 4.093586 4.822591 4.886138 0.000000 6.229660 4.650239 2.326183 5.326357 0.000000 4.121269 6.067151 5.382403 2.327807 6.594052 0.000000 2.712035 2.742716 2.715782 2.746543 3.703411 3.689402 0.000000 4.114725 3.103239 2.439187 3.122888 2.455847 4.575331 1.469454 0.000000 2.954993 4.111351 3.058940 2.429405 4.470054 2.463376 1.470141 2.503742 0.000000 1.855140 1.702355 3.564977 3.571244 4.540184 4.442577 1.379697 2.467054 2.507839 0.000000 5.052352 3.885061 1.399472 4.434014 1.246421 5.522630 2.536192 1.528214 3.279327 3.454845 0.000000 3.532897 4.976529 4.453457 1.396845 5.487445 1.246105 2.540878 3.359281 1.532440 3.414015 4.418752 0.000000 4.720338 4.021832 3.104039 2.554012 2.817788 4.231840 2.109819 1.105639 2.654122 3.265843 2.151655 3.053889 0.000000 4.350919 2.555288 3.216282 3.633058 2.699323 5.368263 2.102458 1.104051 3.403082 2.543055 2.131858 4.123828 1.781746 0.000000 3.962727 4.788412 2.532772 2.978608 4.008175 2.902258 2.100768 2.588501 1.105349 3.332999 2.903639 2.148142 2.604624 3.657190 0.000000 2.512949 4.357271 3.424785 3.290698 5.216968 2.646057 2.130053 3.390283 1.102662 2.690928 3.982972 2.142810 3.714174 4.215569 1.759471 0.000000 1.379927 2.815395 5.560655 5.170272 6.801317 5.453612 3.617566 4.833701 4.208165 2.367112 5.723789 4.818562 5.573203 4.787052 5.177387 3.823921 0.000000 5.694109 5.024831 0.995859 5.824393 2.410811 6.252351 3.705619 3.301845 4.001570 4.479851 1.968116 5.380854 3.909075 3.977708 3.360086 4.291688 6.379961 0.000000 4.760047 5.660562 5.847388 0.995649 6.215193 2.421274 3.726209 4.079466 3.298798 4.450792 5.382459 1.970288 3.412280 4.519995 3.809616 4.050812 5.815788 6.770159 0.000000 0.7283862 0.5699003 0.3903263 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 4042 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.28D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1345.42729065407 -1345.24039091315 0.186899740922 -1345.56954779852 -0.329156885370 -1345.54400908557 0.025538712943 -1345.65786780609 -0.113858720514 -1345.68450666864 -0.026638862549 -1345.68575586843 -0.001249199791 -1345.68595724267 -0.000201374241 -1345.68597968801 -0.000022445345 -1345.68604877987 -0.000069091863 -1345.68604783375 0.000000946124 -1345.68604910587 -0.000001272114 -1345.68604910870 -0.000000002835 -1345.68604913883 -0.000000030125 -1345.68604914113 -0.000000002308 -1345.68604914137 -0.000000000233 -1345.68604914139 -0.000000000025 -1345.68604914141 -0.000000000023 -1345.68604914 18 1.341916704720e+03 -5.041114391748e+03 1.423815246394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35960518e-01 3.61219233e-01 3.93810412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.034501498 0.017874184 0.024598615 0.016631318 0.002443041 -0.013482761 -0.014373202 -0.013208895 0.023385425 0.013162208 -0.014078081 -0.022422165 0.029799679 0.022239036 -0.014725460 -0.029430493 0.023027040 0.015971661 -0.002297216 -0.022564117 0.003767779 -0.008635840 -0.014771586 0.002260631 0.008811353 -0.010892094 -0.005020971 0.014523011 0.026498707 -0.009887362 -0.008792538 -0.004474044 -0.007571852 0.007696992 -0.003971025 0.005966189 -0.001439896 0.004193037 -0.003421845 0.002356232 -0.004320186 -0.005410528 0.001007141 0.003591089 0.004068960 -0.002579673 -0.002143709 0.007232481 0.008001623 -0.014569461 -0.005278077 0.010496257 0.002359567 0.004045550 -0.010435458 0.002767498 -0.004076267 0.034501498 0.013704123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1345.70095844410 -1345.70099651995 -0.000038075845 -1345.70099581899 0.000000700955 -1345.70099696211 -0.000001143114 -1345.70099698184 -0.000000019730 -1345.70099701076 -0.000000028928 -1345.70099701173 -0.000000000969 -1345.70099701193 -0.000000000197 -1345.70099701196 -0.000000000030 -1345.70099701195 0.000000000013 -1345.70099701 10 1.341272774446e+03 -5.011677062592e+03 1.409444554907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.118428 -88.054230 -18.839695 -18.835389 -18.795036 -18.789207 -14.082382 -10.067353 -10.062214 -10.019698 -9.984402 -9.973937 -7.721010 -7.656244 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-0.01977 -0.00939 0.00114 0.00135 0.00190 -0.00073 -0.00197 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74105 1.22736 0.97736 1.00872 1.08311 0.86743 1.79932 1.79125 1.80565 0.21079 0.21128 0.21011 0.71110 0.61890 0.78843 0.64498 0.43860 0.83748 0.74105 1.22735 0.97756 1.00937 1.06671 0.87756 1.79660 1.80194 1.79728 0.21216 0.21107 0.21219 0.66315 0.73567 0.66840 0.56892 0.70997 0.66843 1.13237 0.85939 0.95468 0.88608 1.16826 1.25006 1.02656 0.39741 0.49229 0.24755 1.13236 0.85939 0.95445 0.88559 1.16422 1.25256 1.02944 0.39045 0.49629 0.24657 1.13256 0.85913 0.97997 0.85375 1.08216 1.03326 1.25477 0.26386 0.34325 0.41494 1.13256 0.85912 0.98079 0.85164 1.08973 1.02905 1.25015 0.25071 0.35796 0.41038 1.15917 0.83118 0.82484 0.63816 1.03742 0.94910 1.09364 0.19244 -0.01934 0.24401 1.17425 0.81416 0.73617 0.66594 0.84157 0.93145 0.89838 0.07133 0.17256 0.14584 1.17425 0.81418 0.73445 0.68095 0.84802 0.92114 0.90299 0.07287 0.18303 0.14776 1.17465 0.81418 0.77656 0.63256 0.84502 0.85055 0.79764 0.19479 0.18304 0.25762 1.17471 0.81403 0.81588 0.21526 0.87445 0.74765 0.79501 0.10291 0.16252 0.07179 1.17470 0.81402 0.81477 0.21622 0.89072 0.73341 0.79465 0.09598 0.16737 0.07048 0.50309 0.20663 0.49507 0.20853 0.50359 0.20453 0.50240 0.19945 0.48732 0.34446 0.46963 0.13988 0.46910 0.13727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N C C C C C H H H H H H H 0.027094 0.054634 -0.414641 -0.411347 -0.217649 -0.212098 0.049368 -0.451657 -0.479651 -0.526605 0.225802 0.227684 0.290277 0.296408 0.291884 0.298150 0.168229 0.390491 0.393627 0.00000 -4.61429458e-01 7.69752351e-01 3.43384692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1728 1.9565 0.8728 2.4424 -95.3318 -85.0072 -80.8679 3.3795 14.5414 -2.7986 -8.2628 2.0618 6.2010 3.3795 14.5414 -2.7986 11.7882 111.8889 -3.0751 -18.9238 27.0609 -1.7865 3.1442 53.4054 13.6220 24.4377 -1939.6822 -1464.3264 -413.7693 -47.4115 287.4711 30.9859 -46.9701 126.8734 4.0703 -583.4693 -301.2735 -328.2736 1.6089 53.9186 -10.7699 0 -1345.700997 4.841E-9 1.387E-4 -6.1432064,1.5328837,4.6103227,2.5125444,10.8111952,-2.0806611 C01 [X(C5H7N1O4S2)] -0.4614295 0.7697524 0.3433847 @ -0.000076365 -0.000204944 0.000106461 -0.000057478 0.000142902 0.000112884 0.000164048 -0.000012076 -0.000012484 -0.000230222 -0.000102334 -0.000127737 -0.000088949 -0.000131169 0.000098062 0.000104322 -0.000264069 -0.000151200 -0.000020829 -0.000160211 0.000007555 0.000134499 -0.000041912 0.000020568 -0.000116876 -0.000137645 0.000045661 0.000211641 0.000067344 -0.000281920 0.000001835 0.000261828 -0.000104028 0.000039009 0.000600948 0.000280628 0.000000477 -0.000075334 -0.000010380 -0.000044135 -0.000009806 -0.000021450 -0.000016472 -0.000003179 0.000008898 0.000043238 0.000055756 0.000000458 -0.000043197 0.000042005 0.000021154 -0.000056056 -0.000008618 0.000032367 0.000051511 -0.000019484 -0.000025495 202.18779999999992 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000130473 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.18779999999992 0 1 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29714.inp" -scrdir="/scratch/" chk=000130473-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000694 0.000157 0.160374 0.039149 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.875964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.2588220433 150 340 150 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.104495 0.000000 4.804925 4.280154 0.000000 4.093586 4.822590 4.886137 0.000000 6.229659 4.650238 2.326182 5.326357 0.000000 4.121268 6.067150 5.382403 2.327807 6.594052 0.000000 2.712034 2.742716 2.715782 2.746542 3.703411 3.689402 0.000000 4.114725 3.103239 2.439187 3.122888 2.455848 4.575331 1.469454 0.000000 2.954992 4.111351 3.058940 2.429405 4.470055 2.463375 1.470141 2.503742 0.000000 1.855139 1.702355 3.564977 3.571243 4.540184 4.442576 1.379697 2.467054 2.507838 0.000000 5.052351 3.885060 1.399472 4.434014 1.246421 5.522630 2.536192 1.528213 3.279327 3.454844 0.000000 3.532897 4.976529 4.453458 1.396845 5.487446 1.246105 2.540879 3.359281 1.532440 3.414015 4.418752 0.000000 4.720337 4.021831 3.104039 2.554012 2.817789 4.231839 2.109819 1.105639 2.654122 3.265842 2.151654 3.053888 0.000000 4.350918 2.555288 3.216282 3.633058 2.699324 5.368263 2.102458 1.104052 3.403083 2.543055 2.131858 4.123828 1.781746 0.000000 3.962726 4.788412 2.532773 2.978608 4.008175 2.902258 2.100768 2.588502 1.105350 3.332999 2.903639 2.148142 2.604624 3.657190 0.000000 2.512949 4.357271 3.424785 3.290697 5.216968 2.646056 2.130053 3.390283 1.102661 2.690927 3.982972 2.142810 3.714174 4.215569 1.759471 0.000000 1.379928 2.815395 5.560655 5.170272 6.801317 5.453611 3.617565 4.833701 4.208165 2.367112 5.723788 4.818563 5.573203 4.787052 5.177388 3.823921 0.000000 5.694109 5.024831 0.995859 5.824392 2.410811 6.252350 3.705619 3.301845 4.001570 4.479851 1.968116 5.380855 3.909075 3.977708 3.360086 4.291688 6.379960 0.000000 4.760047 5.660561 5.847387 0.995649 6.215193 2.421274 3.726209 4.079465 3.298797 4.450792 5.382458 1.970288 3.412279 4.519995 3.809615 4.050811 5.815788 6.770159 0.000000 C5H7NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:8,9,11,12,10,7,3,5,4,6,1,2/E:(1,2)(3,4)(7,9)(8,10)/CRV:3.3,4.3,5.3,8.1,10.1,12.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s3s5s8;s4s6s9;s8;s8;s9;s9;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.7283864 0.5699003 0.3903264 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 4042 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.28D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1345.44154621789 -1345.49560191657 -0.054055698678 -1345.52035939691 -0.024757480345 -1345.10955369040 0.410805706518 -1345.67559986434 -0.566046173946 -1345.69688300054 -0.021283136199 -1345.70045421610 -0.003571215558 -1345.70086414096 -0.000409924865 -1345.70087916136 -0.000015020394 -1345.70088275232 -0.000003590957 -1345.70095570568 -0.000072953364 -1345.70095463162 0.000001074059 -1345.70095593173 -0.000001300108 -1345.70095589893 0.000000032800 -1345.70095593923 -0.000000040302 -1345.70095594059 -0.000000001360 -1345.70095594070 -0.000000000107 -1345.70095594070 -0.000000000007 -1345.70095594069 0.000000000009 -1345.70095594 19 1.341273117570e+03 -5.011678190765e+03 1.409445295211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 2818572288 MDV= 2754350382 LenX= 2754350382 LenY= 2754327441 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860734. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.64D-15 1.67D-09 XBig12= 2.32D+02 8.19D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.64D-15 1.67D-09 XBig12= 9.90D+01 2.38D+00. 57 vectors produced by pass 2 Test12= 8.64D-15 1.67D-09 XBig12= 6.87D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 8.64D-15 1.67D-09 XBig12= 7.52D-04 3.23D-03. 49 vectors produced by pass 4 Test12= 8.64D-15 1.67D-09 XBig12= 1.05D-07 3.28D-05. 10 vectors produced by pass 5 Test12= 8.64D-15 1.67D-09 XBig12= 9.49D-12 3.98D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.67D-09 XBig12= 3.60D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.309 4.192 115.434 19.432 5.401 84.050 241.629 33.032 219.472 79.613 29.358 166.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.300S 2017-07-17T11:09:22.000+02:00 -88.11841 -88.05420 -18.83969 -18.83539 -18.79503 -18.78921 -14.08238 -10.06735 -10.06222 -10.01968 -9.98440 -9.97394 -7.72100 -7.65622 -5.74419 -5.73864 -5.73049 -5.67992 -5.67235 -5.66719 -1.04604 -1.04096 -0.96695 -0.96151 -0.92434 -0.76197 -0.73782 -0.68872 -0.65910 -0.60023 -0.59173 -0.54903 -0.50610 -0.47201 -0.46120 -0.43976 -0.43878 -0.43155 -0.42293 -0.41360 -0.39050 -0.37624 -0.36754 -0.36159 -0.35909 -0.34116 -0.32435 -0.30355 -0.29796 -0.26989 -0.26022 -0.23849 -0.21141 -0.19678 -0.07994 -0.07522 -0.07248 -0.03692 0.00359 0.01415 0.02102 0.05394 0.06902 0.09076 0.11132 0.11812 0.13212 0.13437 0.14428 0.16711 0.17357 0.19413 0.20870 0.24127 0.24630 0.25549 0.26729 0.30090 0.30816 0.31551 0.32475 0.33726 0.35909 0.38986 0.39256 0.39583 0.41516 0.43150 0.45745 0.46952 0.49579 0.49740 0.52042 0.53633 0.54871 0.57748 0.59017 0.59789 0.61272 0.61691 0.62789 0.64048 0.65754 0.67586 0.69885 0.73223 0.74978 0.75914 0.77702 0.79682 0.80060 0.81392 0.82353 0.85786 0.88431 0.91775 0.92643 0.94472 0.98135 1.04357 1.06991 1.13417 1.18883 1.19364 1.37887 1.38166 1.54698 1.55976 1.64006 1.66530 5.07814 5.09601 5.12760 5.16103 5.18253 5.20067 7.28659 7.41647 22.32198 22.34001 22.39487 22.53726 22.58808 31.43443 41.41577 41.42327 41.49701 41.50546 191.51408 191.66257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N C C C C C H H H H H H H 0.027132 0.054465 -0.414615 -0.411321 -0.217648 -0.212127 0.049331 -0.451851 -0.479741 -0.526264 0.225809 0.227711 0.290348 0.296429 0.291872 0.298167 0.168203 0.390487 0.393612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O N C C C C C 0.195336 0.054465 -0.024128 -0.017709 -0.217648 -0.212127 0.049331 0.134926 0.110298 -0.526264 0.225809 0.227711 0.00000 -3.77880992e-01 -8.31298075e-01 -2.99446112e-01 1.22309342e+02 4.19223641e+00 1.15433702e+02 1.94317472e+01 5.40118690e+00 8.40502957e+01 -9.2298 -6.9848 -5.3297 -0.0028 -0.0028 -0.0009 13.8583 37.6465 39.1354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5603 37.6138 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