Gaussian 09 GINC-KIMIK2029 CBGUSER 000234620 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.57179999999994 0 1 AuxInfo=1/0/N:11,9,10,12,1,8,7,5,6,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:15ClSO1O1O1O1NNC3C3C3C3HHH/rB:s1;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21451.inp" -scrdir="/scratch/" chk=000234620.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 16 16 14 14 12 12 12 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 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 (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 1 2 2 2 5 6 7 7 7 8 8 8 9 9 11 2 3 4 9 10 12 10 12 14 11 12 15 10 11 13 2.0879 1.4369 1.4209 1.7107 1.2047 1.2079 1.4516 1.3991 1.0342 1.3743 1.4591 1.0291 1.4512 1.3702 1.1112 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 1 1 1 3 3 4 10 10 12 11 11 12 2 2 10 5 5 7 8 8 9 6 6 7 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 12 14 14 12 15 15 10 11 11 7 9 9 9 13 13 7 8 8 106.256 107.2329 99.2597 120.9209 106.6834 114.05 125.0222 117.6127 117.358 122.4672 121.5066 116.0248 117.5809 120.1425 122.2468 117.4334 128.1149 114.4476 120.8502 117.3884 121.7612 126.2522 118.8321 114.9156 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 1 1 3 3 4 4 12 12 14 14 10 10 14 14 12 12 15 15 11 11 15 15 2 2 11 11 2 2 10 10 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 10 11 10 11 10 11 5 9 5 9 6 8 6 8 9 13 9 13 6 7 6 7 5 7 5 7 8 13 8 13 -54.7938 123.262 -164.9726 13.0832 58.8757 -123.0685 177.7307 -1.5964 -1.273 179.3999 -179.9323 -0.0216 -0.9262 178.9844 0.3194 -179.5178 179.8661 0.029 -179.3331 0.7492 1.097 -178.8207 1.4661 -179.2929 -176.5459 2.695 179.874 -0.2961 -2.1636 177.6663 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 79 100 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 15 15 15 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= 3741 NPrTT= 18787 LenC2= 3393 LenP2D= 11428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01242 0.01285 0.01436 0.01550 0.01707 0.02069 0.02306 0.04308 0.04481 0.10906 0.13861 0.15666 0.15981 0.16131 0.17545 0.18529 0.21519 0.23030 0.24345 0.24916 0.24982 0.25011 0.25138 0.26249 0.28232 0.32746 0.35471 0.37192 0.38407 0.42527 0.43398 0.44421 0.48457 0.49913 0.67956 0.99361 1.01755 1.05838 RFO step: Lambda=-8.81795211D-07. 1 2 0.00106656 0.00000086 0.00000393 0.00000389 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.54744 3.07139 3.04500 3.50594 2.36636 2.36491 2.71243 2.64958 1.93970 2.59558 2.69835 1.93375 2.77517 2.59808 2.06885 1.87048 1.90147 1.73685 2.10979 1.84506 1.96193 2.24732 2.01603 2.01981 2.15819 2.11652 2.00846 2.09908 2.03561 2.14831 2.11613 2.22707 1.93997 2.09798 2.06802 2.11717 2.18044 2.12838 1.97436 -1.22513 1.89636 3.12102 -0.04067 0.78488 -2.37682 3.12586 -0.01188 -0.00748 3.13797 -3.14100 -0.00143 -0.00767 3.13190 0.00627 -3.13022 -3.13196 0.01474 -3.13840 0.00514 0.00001 -3.13963 0.00628 -3.13947 -3.11386 0.02357 3.14019 -0.00665 -0.02212 3.11423 0.00011 -0.00015 -0.00045 -0.00019 0.00017 0.00004 -0.00008 -0.00004 0.00008 -0.00011 0.00008 0.00004 0.00012 0.00009 0.00011 -0.00003 -0.00003 0.00001 -0.00003 0.00013 -0.00004 -0.00004 -0.00005 0.00009 -0.00007 -0.00001 0.00008 0.00019 -0.00006 -0.00013 -0.00017 0.00010 0.00007 0.00010 -0.00002 -0.00008 -0.00001 -0.00005 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00006 -0.00004 -0.00017 -0.00070 0.00003 -0.00002 -0.00015 0.00001 0.00023 -0.00016 0.00025 0.00014 0.00044 0.00016 0.00031 -0.00006 -0.00010 -0.00022 -0.00022 0.00048 0.00011 -0.00028 -0.00012 0.00040 -0.00023 -0.00012 0.00036 0.00044 -0.00005 -0.00038 -0.00059 0.00030 0.00030 0.00029 -0.00006 -0.00024 -0.00006 -0.00018 0.00029 -0.00074 -0.00051 -0.00073 -0.00050 -0.00094 -0.00071 0.00012 -0.00095 0.00040 -0.00068 -0.00002 0.00045 -0.00030 0.00018 -0.00059 -0.00047 -0.00042 -0.00030 0.00085 0.00039 0.00069 0.00023 -0.00022 0.00094 -0.00047 0.00069 -0.00025 -0.00037 0.00000 -0.00013 0.00025 -0.00030 -0.00054 -0.00042 0.00018 0.00007 -0.00005 -0.00021 -0.00008 -0.00018 -0.00003 -0.00007 -0.00004 0.00010 0.00000 0.00005 -0.00018 0.00018 0.00011 0.00022 -0.00034 0.00030 -0.00048 0.00018 -0.00005 0.00004 0.00000 0.00059 -0.00018 -0.00040 -0.00010 0.00008 0.00002 0.00035 0.00002 -0.00036 0.00019 0.00003 -0.00023 -0.00036 0.00058 -0.00054 0.00039 -0.00060 0.00033 -0.00049 0.00048 -0.00066 0.00031 0.00003 -0.00024 0.00020 -0.00007 0.00074 -0.00072 0.00066 -0.00079 -0.00066 -0.00041 -0.00059 -0.00034 0.00191 0.00087 0.00091 -0.00013 -0.00141 0.00009 -0.00043 0.00107 0.00031 -0.00034 -0.00072 -0.00112 0.00020 0.00005 -0.00020 -0.00020 0.00015 -0.00034 0.00022 0.00007 0.00040 0.00026 0.00031 -0.00002 -0.00029 -0.00004 -0.00011 0.00071 -0.00023 0.00002 -0.00060 0.00057 -0.00028 -0.00008 0.00036 0.00103 -0.00023 -0.00078 -0.00070 0.00037 0.00032 0.00064 -0.00004 -0.00060 0.00011 -0.00017 0.00006 -0.00110 0.00006 -0.00127 -0.00011 -0.00154 -0.00037 -0.00036 -0.00047 -0.00026 -0.00037 0.00001 0.00021 -0.00010 0.00011 0.00014 -0.00119 0.00024 -0.00109 0.00019 -0.00002 0.00009 -0.00011 0.00169 0.00180 0.00044 0.00055 -0.00166 -0.00029 -0.00044 0.00094 4.54775 3.07104 3.04428 3.50482 2.36656 2.36496 2.71223 2.64939 1.93985 2.59524 2.69857 1.93382 2.77557 2.59834 2.06916 1.87046 1.90119 1.73681 2.10968 1.84577 1.96170 2.24735 2.01543 2.02038 2.15792 2.11644 2.00882 2.10011 2.03538 2.14753 2.11543 2.22745 1.94030 2.09862 2.06798 2.11658 2.18056 2.12821 1.97442 -1.22623 1.89643 3.11975 -0.04078 0.78334 -2.37719 3.12550 -0.01235 -0.00774 3.13760 -3.14099 -0.00121 -0.00777 3.13201 0.00641 -3.13141 -3.13172 0.01364 -3.13822 0.00513 0.00011 -3.13974 0.00798 -3.13767 -3.11342 0.02412 3.13854 -0.00693 -0.02256 3.11516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000089 0.003340 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.316439e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 5 6 7 7 7 8 8 8 9 9 11 2 3 4 9 10 12 10 12 14 11 12 15 10 11 13 2.4064 1.6253 1.6113 1.8553 1.2522 1.2515 1.4354 1.4021 1.0264 1.3735 1.4279 1.0233 1.4686 1.3748 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 3 3 4 10 10 12 11 11 12 2 2 10 5 5 7 8 8 9 6 6 7 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 12 14 14 12 15 15 10 11 11 7 9 9 9 13 13 7 8 8 107.1705 108.9465 99.5142 120.8821 105.7144 112.4102 128.7621 115.5099 115.7265 123.6553 121.2679 115.0765 120.2684 116.6318 123.0891 121.2454 127.602 111.1522 120.2052 118.489 121.3051 124.9301 121.9473 113.1225 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 1 1 3 3 4 4 12 12 14 14 10 10 14 14 12 12 15 15 11 11 15 15 2 2 11 11 2 2 10 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 10 11 10 11 10 11 5 9 5 9 6 8 6 8 9 13 9 13 6 7 6 7 5 7 5 7 8 13 8 -70.1946 108.6537 178.8212 -2.3305 44.97 -136.1817 179.0986 -0.6805 -0.4286 179.7923 -179.966 -0.0817 -0.4396 179.4447 0.3592 -179.3486 -179.4478 0.8444 -179.8172 0.2946 0.0006 -179.8876 0.36 -179.8784 -178.4112 1.3504 179.9198 -0.3808 -1.2674 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.57179999999994 AuxInfo=1/0/N:11,9,10,12,1,8,7,5,6,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:15ClSO1O1O1O1NNC3C3C3C3HHH/rB:s1;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.087890 0.000000 2.846660 1.436870 0.000000 2.852406 1.420943 2.486354 0.000000 3.021011 3.040675 4.380449 3.210305 0.000000 6.466370 5.776191 6.325289 6.491936 4.599720 0.000000 4.501344 4.017591 4.958592 4.576330 2.273710 2.327067 0.000000 5.029882 3.959749 4.199513 4.874897 4.051126 2.299524 2.409612 0.000000 2.904378 1.710742 2.530335 2.631927 2.390754 4.065644 2.440634 2.386875 0.000000 3.199305 2.707698 3.844700 3.222532 1.204732 3.655025 1.451560 2.849972 1.451221 0.000000 3.975868 2.675459 2.832772 3.692314 3.604863 3.555626 2.788393 1.374279 1.370166 2.470890 0.000000 5.317885 4.571389 5.175383 5.309113 3.577392 1.207932 1.399078 1.459059 2.860672 2.528918 2.484008 0.000000 4.324564 2.864459 2.451244 3.933549 4.548152 4.426436 3.898519 2.127977 2.171373 3.487960 1.111168 3.469819 0.000000 5.080017 4.838132 5.887323 5.254168 2.490722 2.589270 1.034164 3.349663 3.378553 2.137304 3.822512 2.087280 4.932553 0.000000 5.899583 4.779092 4.781137 5.726357 5.078747 2.496751 3.325887 1.029114 3.324813 3.878667 2.103789 2.122630 2.425710 4.182041 0.000000 1.4854256 0.4977063 0.4335840 -18.79255 -14.11803 -14.09209 -10.09554 -10.06830 -10.04229 -9.98752 -9.19816 -7.97543 -7.02385 -7.01011 -7.00949 -5.99501 -5.99218 -5.99044 -1.14644 -1.05511 -1.03696 -1.02346 -0.95073 -0.89422 -0.83381 -0.79293 -0.69632 -0.66289 -0.64571 -0.57669 -0.56160 -0.52294 -0.52048 -0.48898 -0.47718 -0.46508 -0.44083 -0.41988 -0.41771 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-0.07779 -0.00436 -0.16559 0.65613 -1.54651 1.06691 -1.42388 1.47875 -0.25260 0.23602 0.00050 -0.09307 0.03773 1.02394 0.12922 -0.13394 -0.16189 0.91201 -0.25182 0.25990 0.85827 0.11335 0.01382 0.07206 -0.02361 -0.01243 0.01966 -0.02887 0.00194 -0.02486 0.00957 -0.09093 -0.00416 0.00357 0.01325 -0.03299 -0.04954 -0.01598 -0.05065 0.00758 -0.01081 0.00946 -0.00690 -0.01889 -0.00099 1 Cl 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 N 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 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 1 Cl 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 N 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 0.74389 1.22394 0.97466 1.01198 1.09510 0.91072 1.80093 1.79817 1.78867 0.22762 0.22756 0.22855 0.89840 0.86513 0.73980 0.95279 0.87513 0.68112 0.74092 1.22754 0.97504 1.00673 1.14186 0.53666 1.80034 1.80077 1.79974 0.20795 0.20757 0.20835 0.76046 0.75597 0.73780 0.44060 0.31642 0.46625 1.13254 0.85902 0.96155 1.01222 1.23689 0.96585 1.20712 0.44878 0.24819 0.43861 1.13258 0.85895 0.96834 1.01024 1.20671 1.16487 1.03063 0.41213 0.37554 0.28289 1.13246 0.85916 0.97657 0.84075 1.27819 1.11439 1.01392 0.37655 0.21734 0.34151 1.13246 0.85922 0.97557 0.82921 1.06305 1.30245 1.04522 0.19198 0.41866 0.36215 1.15923 0.83105 0.83282 0.73394 0.97181 0.97861 1.15326 0.09610 0.18774 0.46964 1.15918 0.83114 0.83227 0.72795 0.97838 0.98645 1.14455 0.06739 0.19688 0.44747 1.17403 0.81410 0.74212 0.48625 0.86066 0.92821 0.94956 -0.09621 0.00333 0.29123 1.17445 0.81402 0.79407 0.14351 0.83729 0.91747 0.77428 0.04919 0.10135 0.13339 1.17445 0.81411 0.76821 0.48415 0.84808 0.99813 0.72043 -0.01131 0.14530 0.16291 1.17443 0.81442 0.79564 0.12730 0.87990 0.84510 0.79298 0.05644 0.18996 0.14319 0.49514 0.19151 0.47280 0.14816 0.47876 0.15210 -4.6744 3.3736 0.1874 5.7677 -102.6051 -79.1274 -85.0386 -1.4699 2.2059 -1.9238 -13.6814 9.7963 3.8851 -1.4699 2.2059 -1.9238 -74.7788 30.0549 -25.2234 -75.8868 -7.2932 -4.3751 -41.7980 2.8552 -11.0064 -2.3319 -2592.8205 -588.7377 -318.1218 24.2326 -31.2482 2.8705 40.2559 -52.1890 40.0318 -453.2377 -446.0081 -156.1928 2.0466 -22.3503 17.1328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.57179999999994 AuxInfo=1/0/N:11,9,10,12,8,7,5,6,3,4,2;1/E:(9,10);/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1,11.3;/rA:15Cl0S3O1O1O1O1NNC3C3C3C3HHH/rB:;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.406402 0.000000 3.277447 1.625307 0.000000 3.302295 1.611343 2.815404 0.000000 3.735548 3.226031 4.745102 3.241565 0.000000 6.818553 5.959618 6.517936 6.786299 4.697117 0.000000 4.950454 4.145536 5.159096 4.744666 2.343701 2.354015 0.000000 5.229044 4.061055 4.290262 5.160610 4.118444 2.344387 2.361610 0.000000 3.272411 1.855264 2.777952 2.884061 2.443130 4.107607 2.395448 2.382614 0.000000 3.763107 2.888824 4.152108 3.384839 1.252223 3.702189 1.435357 2.868062 1.468557 0.000000 4.152311 2.760242 2.931566 3.986706 3.673596 3.604556 2.743609 1.373523 1.374845 2.500283 0.000000 5.653951 4.709638 5.330175 5.563222 3.668767 1.251457 1.402099 1.427904 2.856553 2.558545 2.469679 0.000000 4.332008 2.867972 2.405992 4.218224 4.590667 4.469262 3.837806 2.125946 2.157061 3.496745 1.094788 3.441809 0.000000 5.578628 4.967722 6.104485 5.378985 2.531070 2.566220 1.026447 3.287615 3.326686 2.093529 3.770016 2.066131 4.864075 0.000000 6.018202 4.855527 4.803668 6.019169 5.140581 2.527410 3.275782 1.023295 3.316050 3.890931 2.095887 2.079569 2.428475 4.115555 0.000000 1.2452882 0.4388129 0.4023133 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= 137 137 137 137 137 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 18787 LenC2= 3350 LenP2D= 11193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.92D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1421.09795671101 -1420.26985770168 0.828099009328 -1421.35042141452 -1.080563712836 -1421.25016860319 0.100252811328 -1421.65477903228 -0.404610429091 -1421.68826092323 -0.033481890946 -1421.69669457479 -0.008433651561 -1421.69860034850 -0.001905773713 -1421.69890722201 -0.000306873509 -1421.69892191625 -0.000014694236 -1421.69892511313 -0.000003196886 -1421.69881380315 0.000111309982 -1421.69881364044 0.000000162714 -1421.69881385676 -0.000000216328 -1421.69881406992 -0.000000213155 -1421.69881410693 -0.000000037006 -1421.69881410951 -0.000000002582 -1421.69881410960 -0.000000000089 -1421.69881410959 0.000000000003 -1421.69881410959 0.000000000008 -1421.69881411 20 1.419005752664e+03 -5.286551311350e+03 1.482376065467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83905086e+00 1.32728902e+00 7.37287133e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 8 8 8 7 7 6 6 6 6 1 1 1 0.024004306 -0.039609034 0.071647338 -0.083165073 -0.030036761 0.072566102 0.054261062 0.192990209 0.028562907 0.079651836 -0.113315618 -0.170780633 0.040450217 -0.066060334 0.000833281 -0.066915754 -0.002147810 0.003488750 0.005359462 0.019487882 -0.001256134 0.009316155 -0.011351923 0.000327384 -0.057760379 -0.001562384 0.002235705 -0.053652109 0.034986830 -0.003417882 -0.004763812 0.016326456 -0.001465063 0.050464860 0.009811360 -0.003228445 -0.003202305 -0.009666271 0.001208748 0.004951360 0.006321095 -0.000662679 0.001000174 -0.006173695 -0.000059381 0.192990209 0.054047776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1421.80127868180 -1421.80151470115 -0.000236019359 -1421.80133833572 0.000176365432 -1421.80151465855 -0.000176322831 -1421.80152580776 -0.000011149205 -1421.80160327400 -0.000077466242 -1421.80159903425 0.000004239747 -1421.80160363591 -0.000004601652 -1421.80160360373 0.000000032177 -1421.80160365773 -0.000000054000 -1421.80160366263 -0.000000004898 -1421.80160366332 -0.000000000697 -1421.80160366354 -0.000000000213 -1421.80160366356 -0.000000000021 -1421.80160366354 0.000000000016 -1421.80160366 15 1.417128259007e+03 -5.172380531001e+03 1.426814969430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.707506 -88.347584 -18.829545 -18.825654 -18.804751 -18.798254 -14.128840 -14.102946 -10.103696 -10.078046 -10.047603 -10.013817 -9.184638 -7.938791 -7.011113 -6.997004 -6.996815 -5.958843 -5.957161 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5.863861 5.870297 5.896594 7.240739 8.521357 22.216859 22.324682 22.475656 22.591318 31.364622 31.402246 41.343379 41.375860 41.476586 41.507953 191.470941 217.372531 137.017388 121.098306 29.118058 29.118292 29.117317 29.116763 22.044330 22.043966 15.959314 15.957408 15.955404 15.952356 21.400102 18.406907 20.480632 20.499201 20.499589 17.468840 17.474477 17.478561 2.283359 2.635096 2.598656 2.222548 2.881155 2.192135 1.966475 2.940159 2.225790 2.153260 1.959952 1.983223 1.721722 1.519768 1.949449 1.406014 1.886002 2.168677 2.643190 2.432076 1.621049 2.400856 1.534726 2.260075 2.270370 2.374763 2.293609 2.201021 2.259025 2.207074 2.261982 2.412026 2.491635 3.116382 1.979945 2.804212 2.676035 2.804500 2.835858 1.490911 2.511833 1.561240 2.100144 2.045297 2.541463 1.513915 1.590564 1.194343 1.727519 1.943121 2.072401 1.895488 1.579297 1.337281 2.703464 1.434588 2.257291 2.644703 1.848382 2.257480 2.681199 2.993307 3.095358 2.506802 2.883942 2.615502 2.753577 2.530953 2.308607 2.306774 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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 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 1 Cl 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 N 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 0.74389 1.22395 0.97468 1.01288 1.09251 0.93584 1.80116 1.80031 1.78380 0.22861 0.22858 0.23087 0.88991 0.87996 0.65329 1.00536 0.98016 0.69747 0.74107 1.22734 0.97802 1.00556 1.15285 0.62370 1.79677 1.79627 1.79723 0.20932 0.20812 0.21026 0.69703 0.70181 0.68564 0.45307 0.26930 0.53635 1.13290 0.85883 0.98812 1.01292 1.23600 0.81973 1.18941 0.48787 0.27509 0.47130 1.13295 0.85876 0.99534 1.01434 1.19832 1.07426 0.95763 0.45391 0.39108 0.33655 1.13257 0.85908 0.98262 0.85943 1.26142 1.08943 1.01153 0.39162 0.23521 0.35386 1.13255 0.85914 0.97962 0.85191 1.02456 1.30219 1.04580 0.20734 0.43246 0.37360 1.15921 0.83108 0.83357 0.72500 0.97442 0.98929 1.14862 0.09103 0.18494 0.46373 1.15914 0.83116 0.83317 0.71326 0.98112 0.99908 1.14535 0.05588 0.18938 0.44108 1.17429 0.81408 0.74265 0.57249 0.78182 0.92124 0.91881 -0.03987 -0.01899 0.29086 1.17451 0.81410 0.79276 0.18747 0.83083 0.90252 0.76598 0.05201 0.08394 0.14347 1.17442 0.81414 0.77052 0.46589 0.84477 1.00467 0.72960 -0.00893 0.13952 0.16357 1.17446 0.81446 0.79600 0.12801 0.87360 0.83887 0.78990 0.04401 0.20002 0.14854 0.49877 0.17353 0.47706 0.13929 0.48100 0.14567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O O O N N C C C C H H H -0.163227 0.910308 -0.472179 -0.413153 -0.176762 -0.209163 -0.400876 -0.348629 -0.157378 0.252415 -0.098158 0.192124 0.327700 0.383645 0.373333 0.00000 -1.92926450e+00 1.47861147e+00 -2.88232066e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9037 3.7583 -0.0733 6.1787 -104.7053 -81.0280 -86.1171 -0.9108 1.1515 -0.6698 -14.0885 9.5888 4.4997 -0.9108 1.1515 -0.6698 -84.3030 26.6099 -35.6794 -79.8529 -8.2411 -12.0939 -46.3136 0.3243 -8.3260 -1.5452 -2846.4460 -633.3863 -434.3003 16.1020 -70.6593 -21.8009 26.8903 -91.0720 20.7142 -495.4454 -505.8058 -183.5016 4.7479 -27.7532 8.0425 0 -1421.8016037 5.405E-9 1.506E-4 -10.4744381,7.1290254,3.3454127,-0.6771221,0.8560928,-0.4979957 C01 [X(C4H3Cl1N2O4S1)] -1.9292645 1.4786115 -0.0288232 @ 0.000034650 -0.000023330 0.000104111 -0.000083267 0.000040606 -0.000439176 0.000017439 -0.000152131 -0.000007773 -0.000170117 0.000256048 0.000332310 -0.000023189 -0.000200576 0.000036864 -0.000043875 0.000017594 0.000000350 -0.000026219 0.000006130 -0.000002648 0.000058764 0.000122760 -0.000044809 0.000471632 -0.000079858 -0.000002579 -0.000191334 0.000230096 0.000012102 -0.000313448 -0.000120548 0.000082965 0.000161714 -0.000132185 -0.000017961 0.000072369 0.000084037 -0.000050565 0.000022121 -0.000107685 0.000010771 0.000012758 0.000059042 -0.000013961 207.57179999999994 AuxInfo=1/0/N:11,9,10,12,8,7,5,6,3,4,2;1/E:(9,10);/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1,11.3;/rA:15Cl0S3O1O1O1O1NNC3C3C3C3HHH/rB:;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000234620 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H3ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.57179999999994 0 1 AuxInfo=1/0/N:11,9,10,12,8,7,5,6,3,4,2;1/E:(9,10);/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1,11.3;/rA:15Cl0S3O1O1O1O1NNC3C3C3C3HHH/rB:;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21943.inp" -scrdir="/scratch/" chk=000234620-Freq.chk nprocshared=4 mem=7GB #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 000234620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 16 16 14 14 12 12 12 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 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 (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| 0.000616 0.000165 0.087529 0.022331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.706478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.6357075727 142 324 142 53 53 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.57179999999994 AuxInfo=1/0/N:11,9,10,12,8,7,5,6,3,4,2;1/E:(9,10);/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1,11.3;/rA:15Cl0S3O1O1O1O1NNC3C3C3C3HHH/rB:;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.406402 0.000000 3.277447 1.625308 0.000000 3.302295 1.611343 2.815404 0.000000 3.735547 3.226031 4.745103 3.241565 0.000000 6.818552 5.959618 6.517936 6.786299 4.697117 0.000000 4.950453 4.145536 5.159096 4.744666 2.343701 2.354015 0.000000 5.229044 4.061055 4.290263 5.160610 4.118444 2.344387 2.361611 0.000000 3.272410 1.855263 2.777952 2.884061 2.443130 4.107608 2.395449 2.382615 0.000000 3.763106 2.888823 4.152108 3.384839 1.252223 3.702189 1.435358 2.868063 1.468556 0.000000 4.152311 2.760241 2.931566 3.986705 3.673596 3.604557 2.743609 1.373524 1.374845 2.500282 0.000000 5.653950 4.709637 5.330175 5.563222 3.668766 1.251457 1.402098 1.427904 2.856553 2.558545 2.469679 0.000000 4.332008 2.867971 2.405992 4.218223 4.590667 4.469263 3.837806 2.125946 2.157060 3.496744 1.094788 3.441809 0.000000 5.578628 4.967722 6.104486 5.378986 2.531070 2.566220 1.026447 3.287616 3.326687 2.093530 3.770016 2.066131 4.864074 0.000000 6.018202 4.855527 4.803668 6.019169 5.140581 2.527410 3.275782 1.023294 3.316051 3.890931 2.095888 2.079569 2.428476 4.115554 0.000000 C4H3ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.57179999999994 AuxInfo=1/0/N:11,9,10,12,8,7,5,6,3,4,2;1/E:(9,10);/CRV:1.3,2.3,3.3,4.3,7.1,8.1,9.1,10.1,11.3;/rA:15Cl0S3O1O1O1O1NNC3C3C3C3HHH/rB:;s2;s2;;;;;s2;s5s7s9;s8s9;s6s7s8;s11;s7;s8;/rC:;;;;;;;;;;;;;;; 1.2452881 0.4388129 0.4023133 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= 3741 NPrTT= 18787 LenC2= 3350 LenP2D= 11193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.92D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1421.15038213511 -1421.11608818050 0.034293954609 -1420.57972622127 0.536361959230 -1419.34656694321 1.233159278067 -1419.34657078682 -0.000003843611 -1420.17018354223 -0.823612755411 -1420.75083629613 -0.580652753900 -1421.54695163095 -0.796115334817 -1420.66860017539 0.878351455555 -1421.36679012632 -0.698189950934 -1421.48971858397 -0.122928457642 -1421.79115459455 -0.301436010582 -1421.79964614278 -0.008491548232 -1421.80130614681 -0.001660004034 -1421.80146992450 -0.000163777682 -1421.80151941242 -0.000049487925 -1421.80153534868 -0.000015936254 -1421.80153792918 -0.000002580508 -1421.80153823042 -0.000000301236 -1421.80153834979 -0.000000119365 -1421.80153836626 -0.000000016470 -1421.80153836813 -0.000000001877 -1421.80153836844 -0.000000000305 -1421.80153836844 -0.000000000004 -1421.80153837 24 1.417128501058e+03 -5.172381066880e+03 1.426815319881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089817. IVT= 81004 IEndB= 81004 NGot= 939524096 MDV= 887896312 LenX= 887896312 LenY= 887875707 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013618. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 5.15D+02 1.67D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 4.79D+02 5.43D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 3.68D+00 4.91D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 6.76D-03 1.11D-02. 44 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 5.33D-06 2.30D-04. 17 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 6.42D-10 2.96D-06. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 9.24D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 244 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.751 -13.462 104.517 -1.652 -0.574 80.555 306.553 -74.623 326.979 -7.692 -9.557 280.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474S 2017-12-18T11:53:50.000+01:00 -100.70749 -88.34757 -18.82953 -18.82565 -18.80476 -18.79826 -14.12885 -14.10296 -10.10370 -10.07805 -10.04761 -10.01381 -9.18462 -7.93878 -7.01110 -6.99699 -6.99680 -5.95883 -5.95715 -5.95546 -1.04339 -1.02824 -1.01154 -0.95897 -0.93919 -0.90345 -0.80917 -0.74618 -0.70025 -0.67409 -0.66234 -0.58381 -0.57121 -0.52763 -0.49279 -0.48531 -0.47208 -0.46106 -0.44633 -0.42178 -0.41077 -0.40796 -0.38510 -0.30861 -0.30290 -0.30048 -0.29776 -0.29448 -0.29047 -0.28638 -0.27329 -0.27266 -0.26392 -0.20443 -0.13990 -0.10601 -0.08174 -0.05499 -0.03219 0.00174 0.01252 0.03855 0.06498 0.09092 0.09481 0.13819 0.16196 0.18304 0.19470 0.20685 0.24449 0.25894 0.26386 0.26559 0.27950 0.28266 0.32069 0.35420 0.35667 0.37786 0.41473 0.42097 0.44467 0.44843 0.46982 0.48054 0.49582 0.51109 0.55040 0.55805 0.57753 0.59053 0.59972 0.64160 0.66737 0.68721 0.69497 0.70289 0.71285 0.73063 0.73169 0.74731 0.75320 0.75797 0.77336 0.78712 0.80904 0.80989 0.84409 0.85379 0.88509 0.91947 0.96924 1.00059 1.10086 1.13577 1.27241 1.30950 1.34237 1.43635 1.59179 1.67106 4.99134 5.01571 5.03662 5.86384 5.87022 5.89660 7.24077 8.52133 22.21686 22.32468 22.47565 22.59132 31.36462 31.40224 41.34339 41.37587 41.47658 41.50795 191.47096 217.37255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O O O N N C C C C H H H -0.163229 0.910310 -0.472213 -0.413182 -0.176777 -0.209200 -0.400952 -0.348698 -0.157336 0.252480 -0.098199 0.192292 0.327701 0.383662 0.373342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O O N N C C C C -0.163229 0.910310 -0.472213 -0.413182 -0.176777 -0.209200 -0.017290 0.024644 -0.157336 0.252480 0.229502 0.192292 0.00000 -1.95351823e+00 1.39698729e+00 3.76692058e-01 1.49751206e+02 -1.34617658e+01 1.04517283e+02 -1.65172700e+00 -5.73653306e-01 8.05547232e+01 -11.5784 -3.4489 -0.0021 -0.0012 -0.0005 4.5342 41.6047 58.1511 107.9107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5853 58.1225 107.9102 141.7700 160.2073 173.5324 218.3252 246.1667 251.6590 302.4365 364.1631 396.8296 410.2334 443.8256 508.1798 567.0189 592.9271 656.3565 689.0930 729.7476 741.6984 780.5593 817.7983 927.8202 955.0967 958.0750 1001.8064 1146.1245 1185.5410 1292.4663 1354.0978 1373.3665 1449.0773 1599.2771 1660.0863 1692.7614 3162.6832 3513.7745 3547.1998 12.7992 11.4347 11.0089 11.7151 8.3684 16.3580 13.2990 18.8437 15.9873 11.6508 12.6847 9.2364 3.9622 16.2363 8.1322 6.4235 8.5992 1.4501 1.8692 3.7193 8.5556 2.3246 17.6295 3.4106 1.7430 4.4466 6.7861 5.8001 1.9363 2.3810 2.5040 1.5128 2.4208 6.0856 8.2155 5.9201 1.0954 1.0773 1.0793 0.0130 0.0228 0.0755 0.1387 0.1265 0.2902 0.3735 0.6728 0.5966 0.6279 0.9911 0.8570 0.3929 1.8844 1.2373 1.2168 1.7812 0.3681 0.5229 1.1670 2.7730 0.8345 6.9468 1.7299 0.9368 2.4048 4.0127 4.4890 1.6035 2.3434 2.7051 1.6811 2.9950 9.1706 13.3397 9.9947 6.4555 7.8364 8.0015 0.2166 3.0056 2.8134 3.5199 3.2404 1.6333 3.6689 0.3386 7.9790 4.5171 26.7292 28.9611 43.1481 153.9680 9.8840 0.7802 6.3386 75.8967 6.8546 22.8916 7.5014 167.5696 78.0586 5.7772 21.8219 28.0841 8.1881 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