Gaussian 09 GINC-KIMIK2026 CBGUSER 000216615 EM64L-G09RevD.01 22-Nov-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 193.61299999999994 0 1 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21416.inp" -scrdir="/scratch/" chk=000216615.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 000216615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 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 (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 R19 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 10 10 11 11 12 7 8 6 9 8 12 9 17 18 8 10 9 13 14 11 15 12 16 1.7219 1.8125 1.7565 1.4097 1.3172 1.3506 1.3546 1.405 1.0079 1.0159 1.4177 1.4127 1.5041 1.1088 1.1138 1.3921 1.0925 1.409 1.0897 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 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 A28 A29 A30 7 6 8 9 9 17 3 3 8 2 2 2 9 9 13 2 2 4 3 3 5 6 6 11 10 10 12 1 1 4 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 12 17 18 18 8 10 10 9 13 14 13 14 14 4 6 6 5 7 7 11 15 15 12 16 16 4 11 11 100.6344 121.3116 116.573 117.958 116.7502 113.7679 123.4662 118.8586 117.5571 110.1202 106.6737 110.6999 113.9939 109.6881 105.5518 115.5101 120.3429 124.1034 117.2072 126.519 115.9902 119.2871 119.4777 121.2329 118.3252 121.1492 120.5254 116.9318 118.925 124.1423 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 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 D35 D36 D37 D38 D39 8 8 8 7 7 9 9 6 6 12 12 8 8 17 17 18 18 3 3 10 10 3 3 8 8 2 2 13 13 14 14 6 6 15 15 10 10 16 16 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 8 8 6 6 9 9 8 8 12 12 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 9 13 14 4 6 8 10 5 7 2 6 1 11 3 7 3 7 2 4 2 4 11 15 11 15 3 5 3 5 3 5 12 16 12 16 1 4 1 4 -42.8111 -166.9917 78.6546 -155.0174 27.2843 -20.3773 163.6765 -176.5894 -2.9807 -178.0073 -0.4063 179.7443 -0.6086 -152.6356 33.0763 -11.5119 174.2 2.6353 -174.8558 178.6307 1.1395 175.3179 -4.1411 -0.868 179.6731 37.128 -149.1954 156.9649 -29.3585 -84.9387 88.7379 -0.0333 -179.8344 179.4159 -0.3852 -179.5302 0.8293 0.2722 -179.3683 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3873 LenP2D= 13090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.21D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.01386 0.01487 0.01550 0.01697 0.01836 0.01906 0.02029 0.02059 0.02095 0.02119 0.02238 0.03342 0.06151 0.07365 0.11325 0.11395 0.15002 0.15990 0.16010 0.16073 0.16405 0.21793 0.22993 0.23203 0.24665 0.24892 0.25065 0.25432 0.25967 0.26253 0.30355 0.31621 0.32216 0.32778 0.34536 0.34901 0.38992 0.42147 0.43118 0.43793 0.44640 0.45233 0.45882 0.48155 0.53093 0.56710 0.60925 RFO step: Lambda=-6.53156547D-07. 1 2 0.00079400 0.00000065 0.00004758 0.00004758 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A28 A29 A30 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 D35 D36 D37 D38 D39 3.45868 3.57666 3.46813 2.65891 2.49577 2.55585 2.52623 2.60530 1.92008 1.92705 2.71106 2.69082 2.87834 2.08053 2.08466 2.66079 2.06700 2.66981 2.06377 1.66359 2.10589 2.06729 2.13037 2.06265 2.09010 2.18124 2.07320 2.02475 1.90896 1.85034 1.88909 1.97381 1.92826 1.91012 2.03492 2.09352 2.15420 2.07711 2.16535 2.04008 2.10842 2.05935 2.11518 2.04287 2.12824 2.11196 2.04650 2.06889 2.16780 -0.87700 -3.01050 1.22481 -2.68491 0.49093 -0.40164 2.83997 3.02331 -0.15802 -3.13757 -0.03153 3.13134 -0.00918 3.12089 0.01621 -0.03297 -3.13765 0.10869 -2.99621 -3.13044 0.04785 3.02539 -0.09301 -0.02503 3.13975 0.85636 -2.32421 2.91405 -0.26651 -1.22135 1.88128 -0.01046 -3.13616 3.10720 -0.01850 -3.11080 0.02970 0.01506 -3.12762 -0.00024 0.00007 0.00010 -0.00005 -0.00012 -0.00010 0.00010 -0.00026 -0.00015 -0.00004 0.00004 -0.00007 0.00017 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00012 -0.00004 -0.00002 -0.00001 -0.00005 0.00006 0.00005 -0.00001 -0.00003 0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00004 -0.00011 0.00005 0.00007 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00010 -0.00005 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00047 -0.00030 -0.00032 0.00007 -0.00003 0.00008 0.00015 0.00022 0.00018 0.00010 0.00001 -0.00005 -0.00004 0.00004 0.00004 -0.00004 -0.00001 0.00003 0.00005 0.00018 0.00009 -0.00005 -0.00024 -0.00020 -0.00036 -0.00004 -0.00004 0.00009 0.00020 0.00000 0.00031 -0.00011 -0.00007 -0.00033 -0.00006 0.00006 -0.00003 -0.00003 0.00011 -0.00010 -0.00008 0.00008 0.00000 0.00011 -0.00004 -0.00007 -0.00004 0.00010 -0.00006 0.00052 0.00054 0.00078 -0.00074 0.00006 0.00038 0.00031 0.00073 0.00046 0.00071 -0.00012 0.00072 -0.00039 0.00220 0.00243 -0.00042 -0.00019 -0.00055 0.00030 -0.00049 0.00036 -0.00006 -0.00014 -0.00011 -0.00019 -0.00090 -0.00116 -0.00085 -0.00111 -0.00138 -0.00164 -0.00034 -0.00013 -0.00025 -0.00005 -0.00051 0.00062 -0.00071 0.00041 -0.00078 0.00032 0.00034 -0.00016 -0.00017 -0.00018 0.00019 -0.00073 -0.00043 -0.00016 0.00012 -0.00014 0.00052 -0.00013 -0.00001 0.00005 0.00006 0.00008 -0.00002 -0.00052 -0.00031 -0.00002 -0.00008 -0.00032 0.00039 0.00015 0.00005 -0.00021 0.00002 -0.00019 -0.00022 0.00004 -0.00016 0.00050 -0.00046 0.00021 0.00024 -0.00012 -0.00016 0.00028 0.00007 -0.00007 0.00000 0.00012 -0.00009 -0.00003 -0.00018 0.00041 -0.00023 -0.00034 -0.00029 -0.00066 -0.00044 -0.00030 -0.00024 -0.00005 -0.00066 -0.00063 0.00005 -0.00010 0.00001 -0.00071 0.00016 0.00014 -0.00030 -0.00032 0.00070 0.00087 0.00052 0.00069 -0.00067 -0.00057 -0.00052 -0.00041 0.00106 0.00108 0.00086 0.00088 0.00142 0.00144 -0.00018 -0.00040 -0.00029 -0.00051 0.00011 0.00085 0.00033 0.00106 -0.00125 0.00002 0.00002 -0.00009 -0.00019 -0.00010 0.00034 -0.00050 -0.00025 -0.00006 0.00013 -0.00019 0.00049 -0.00009 0.00003 0.00001 0.00005 0.00011 0.00003 -0.00031 -0.00020 -0.00007 -0.00006 -0.00026 0.00029 0.00011 0.00000 -0.00012 0.00026 -0.00021 0.00009 -0.00008 -0.00022 0.00018 -0.00052 0.00028 0.00021 -0.00016 -0.00002 0.00017 -0.00002 0.00001 0.00001 0.00023 -0.00013 -0.00010 -0.00022 0.00051 -0.00029 0.00017 0.00025 0.00011 -0.00117 -0.00024 0.00013 0.00026 0.00006 -0.00017 0.00076 -0.00022 0.00073 -0.00110 0.00236 0.00258 -0.00073 -0.00051 0.00015 0.00117 0.00003 0.00105 -0.00073 -0.00071 -0.00063 -0.00060 0.00017 -0.00007 0.00002 -0.00022 0.00003 -0.00021 -0.00052 -0.00053 -0.00055 -0.00056 -0.00039 0.00146 -0.00038 0.00148 3.45742 3.57669 3.46815 2.65882 2.49558 2.55575 2.52657 2.60480 1.91982 1.92699 2.71119 2.69062 2.87882 2.08044 2.08470 2.66080 2.06705 2.66991 2.06380 1.66328 2.10569 2.06722 2.13031 2.06238 2.09039 2.18135 2.07320 2.02463 1.90922 1.85013 1.88918 1.97373 1.92804 1.91030 2.03440 2.09380 2.15441 2.07696 2.16532 2.04026 2.10840 2.05935 2.11519 2.04310 2.12812 2.11186 2.04628 2.06940 2.16751 -0.87682 -3.01025 1.22492 -2.68608 0.49070 -0.40151 2.84023 3.02338 -0.15820 -3.13681 -0.03175 3.13208 -0.01028 3.12324 0.01879 -0.03370 -3.13815 0.10884 -2.99503 -3.13041 0.04890 3.02466 -0.09371 -0.02565 3.13915 0.85652 -2.32428 2.91407 -0.26673 -1.22132 1.88107 -0.01098 -3.13669 3.10665 -0.01907 -3.11120 0.03117 0.01468 -3.12614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000062 0.003980 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.056755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 10 10 11 11 12 7 8 6 9 8 12 9 17 18 8 10 9 13 14 11 15 12 16 1.8303 1.8927 1.8353 1.407 1.3207 1.3525 1.3368 1.3787 1.0161 1.0198 1.4346 1.4239 1.5232 1.101 1.1032 1.408 1.0938 1.4128 1.0921 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 A29 A30 7 6 8 9 9 17 3 3 8 2 2 2 9 9 13 2 2 4 3 3 5 6 6 11 10 10 12 1 1 4 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 12 17 18 18 8 10 10 9 13 14 13 14 14 4 6 6 5 7 7 11 15 15 12 16 16 4 11 11 95.3168 120.6588 118.447 122.0615 118.181 119.7538 124.9756 118.7856 116.0097 109.3754 106.0165 108.2369 113.091 110.4813 109.442 116.5925 119.9499 123.4264 119.0098 124.0653 116.8882 120.8036 117.9919 121.1909 117.0478 121.9394 121.0064 117.2555 118.5384 124.206 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 8 7 7 9 9 6 6 12 12 8 8 17 17 18 18 3 3 10 10 3 3 8 8 2 2 13 13 14 14 6 6 15 15 10 10 16 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 7 7 7 8 8 6 6 9 9 8 8 12 12 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 9 13 14 4 6 8 10 5 7 2 6 1 11 3 7 3 7 2 4 2 4 11 15 11 15 3 5 3 5 3 5 12 16 12 16 1 4 1 -50.2481 -172.4888 70.1762 -153.8341 28.1284 -23.0125 162.7185 173.2231 -9.0541 -179.7693 -1.8067 179.4128 -0.5257 178.8136 0.9286 -1.8889 -179.7739 6.2273 -171.67 -179.361 2.7416 173.3424 -5.329 -1.434 179.8946 49.0656 -133.1673 166.9628 -15.2701 -69.978 107.7892 -0.5992 -179.6888 178.0294 -1.0602 -178.2359 1.7019 0.8627 -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|-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 0 0 0 193.61299999999994 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.248519 0.000000 5.880288 3.101688 0.000000 2.629182 2.636790 3.737627 0.000000 8.044641 3.963488 2.324112 5.653203 0.000000 4.473561 2.758795 1.409700 2.445672 3.642062 0.000000 6.549875 1.812507 2.520935 3.967172 2.467477 2.945531 0.000000 3.876169 1.756451 2.490251 1.350623 4.303920 1.417715 2.746872 0.000000 6.677656 2.724494 1.317202 4.253872 1.405040 2.377449 1.504053 2.905411 0.000000 3.986265 4.051569 2.430058 2.831807 4.733825 1.412660 4.323173 2.420453 3.629883 0.000000 2.701318 4.505406 3.698937 2.441882 6.005737 2.420270 5.196833 2.749945 4.789931 1.392131 0.000000 1.721867 3.896131 4.159041 1.354592 6.339410 2.751749 5.001675 2.301293 4.987980 2.405170 1.409038 0.000000 7.483825 2.380732 3.409015 4.864898 2.645626 3.980761 1.108805 3.702351 2.201802 5.377357 6.252701 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4.623071 3.406471 6.947049 3.463040 6.225310 3.866574 5.790690 2.191391 1.092100 2.185934 7.310293 6.127947 2.552323 0.000000 8.877371 4.213981 3.257327 6.272004 1.016061 4.464726 2.653951 4.926403 2.102445 5.674663 6.914805 7.099140 2.354984 3.296460 5.784128 7.855703 0.000000 8.491228 4.713954 2.514047 6.124154 1.019752 3.913048 3.404927 4.807560 2.066036 4.832163 6.186582 6.671465 3.618580 4.004837 4.678241 6.996162 1.760876 0.000000 1.7810578 0.3987904 0.3311942 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3863 LenP2D= 13016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1291.76602211397 -1291.76103842351 0.004983690462 -1291.93333868815 -0.172300264639 -1291.90145311729 0.031885570857 -1291.96865206062 -0.067198943328 -1291.97463896986 -0.005986909236 -1291.97479508898 -0.000156119123 -1291.97481787003 -0.000022781051 -1291.97482076051 -0.000002890476 -1291.97484851180 -0.000027751293 -1291.97484841151 0.000000100289 -1291.97484850341 -0.000000091901 -1291.97484876240 -0.000000258990 -1291.97484878147 -0.000000019068 -1291.97484878212 -0.000000000645 -1291.97484878222 -0.000000000103 -1291.97484878225 -0.000000000028 -1291.97484878226 -0.000000000006 -1291.97484878 18 1.288140076083e+03 -4.720474209158e+03 1.305051601426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19459193e+00 7.03373157e-01 1.39318090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.042734833 -0.012011719 -0.000274068 -0.001729352 -0.042508958 -0.015758566 -0.000021267 0.000559292 0.002221102 -0.008318632 0.007707025 -0.000355407 -0.012280904 -0.006984723 -0.006342463 0.010315156 0.006464204 0.000368712 0.017002969 0.001286355 0.021660890 -0.013287968 0.012266139 0.003690250 0.016328620 0.020923999 -0.003528270 0.006488139 0.002806106 0.000288149 -0.009361636 0.002102314 0.000728293 0.035569523 0.002124281 -0.000597495 -0.002262522 0.004412624 -0.002217594 -0.000861707 0.001541050 -0.003914501 0.001729824 -0.000017311 -0.000389197 -0.002284291 0.000757994 0.000114202 0.009715736 -0.009932795 0.003042019 -0.004006855 0.008504123 0.001263945 0.042734833 0.012270450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.98853991614 -1291.98856315312 -0.000023236979 -1291.98856033040 0.000002822717 -1291.98856428571 -0.000003955314 -1291.98856434563 -0.000000059920 -1291.98856437282 -0.000000027185 -1291.98856437466 -0.000000001844 -1291.98856437479 -0.000000000130 -1291.98856437480 -0.000000000008 -1291.98856437482 -0.000000000025 -1291.98856437 10 1.287617059929e+03 -4.696061100365e+03 1.293249276002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 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 V -100.694074 -88.109320 -14.044978 -14.017533 -13.999773 -10.010181 -9.992108 -9.978398 -9.961011 -9.960499 -9.928304 -9.927754 -9.173062 -7.710178 -6.998794 -6.985361 -6.984592 -5.733229 -5.728895 -5.719197 -0.910520 -0.895802 -0.834520 -0.773932 -0.750109 -0.733013 -0.693047 -0.629998 -0.597845 -0.568667 -0.539018 -0.518114 -0.485663 -0.460460 -0.445199 -0.427467 -0.417262 -0.396263 -0.382561 -0.372029 -0.360103 -0.341553 -0.317923 -0.300146 -0.279774 -0.261699 -0.254499 -0.248209 -0.221112 -0.212310 -0.192993 -0.078831 -0.066431 -0.023140 -0.011916 0.000079 0.024301 0.043681 0.080783 0.086445 0.104669 0.116146 0.135785 0.138984 0.148349 0.165715 0.192558 0.211441 0.223914 0.235928 0.250566 0.260506 0.277074 0.282370 0.290369 0.308410 0.321114 0.334648 0.344943 0.347199 0.358277 0.363176 0.375707 0.388721 0.400714 0.410630 0.418391 0.431299 0.438514 0.454789 0.466800 0.491144 0.510646 0.520117 0.530246 0.563405 0.569061 0.585039 0.607685 0.626854 0.637692 0.641629 0.668357 0.684914 0.704622 0.727964 0.740383 0.748566 0.760945 0.826749 0.842521 0.864344 0.885936 0.920145 0.938677 0.963791 0.970802 1.010138 1.047789 1.070229 1.112441 1.126932 1.168919 1.207482 1.336420 1.353208 1.428697 1.454894 5.113436 5.125758 5.208583 5.884102 5.906726 5.918699 7.427151 8.821337 22.302510 22.422313 22.468319 22.558742 22.572273 22.624439 22.719270 31.434505 31.517755 31.546815 191.682479 217.721746 137.016861 121.096042 22.046156 22.045019 22.045646 15.958417 15.956880 15.955109 15.956043 15.955611 15.954588 15.955051 21.398113 18.392955 20.479045 20.497226 20.497891 17.453728 17.459948 17.473556 1.847788 1.914618 1.966359 2.424795 1.969170 1.857429 2.063153 1.840695 1.967940 1.684596 1.778238 1.396739 1.516112 1.429458 1.378005 1.343077 1.729367 1.367157 1.263763 1.457503 1.599084 1.741815 1.732293 1.663038 1.448144 2.399954 1.964889 1.909557 1.875487 1.925281 1.759142 1.825439 1.665525 1.932032 2.767986 1.984222 2.316737 1.524007 1.525154 1.669606 1.463218 1.337023 1.366514 1.509660 1.308273 1.829123 1.150677 1.571582 1.346196 1.516663 1.727878 1.358725 1.351125 1.372643 1.467272 2.086324 1.593343 1.467977 1.849830 1.811937 1.842408 1.575439 1.780993 2.674315 2.111965 1.955264 2.093493 1.861792 1.976494 2.489620 2.971975 2.343537 2.404251 2.595267 2.894203 2.186015 2.676391 2.906548 2.545689 2.669909 2.270136 2.352151 2.304911 2.554247 3.045380 2.375880 2.704725 2.726917 2.727232 2.652332 2.722957 2.640358 3.171169 2.767337 2.977728 2.956219 2.944482 2.829352 2.812029 2.865027 2.713469 3.228043 2.827312 2.838330 3.276521 3.430132 3.957117 3.892448 13.838984 13.884460 13.871901 16.519200 16.520619 16.578164 29.773074 34.857046 57.407791 57.408195 57.408707 57.398012 57.389770 57.394449 57.385527 80.072057 80.069229 80.069730 495.253506 561.923921 1.287617059929D+03 PT706.600S 2017-11-22T04:26:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N N C C C C C C C H H H H H H 0.026429 0.383160 -0.068765 0.104460 -0.579145 0.370959 -0.805931 -0.574035 0.160447 -0.268540 -0.115564 -0.343417 0.262341 0.301450 0.268826 0.256422 0.298948 0.321957 0.00000 -10.01018 -9.99211 -9.97840 -9.96101 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5.11344 5.12576 5.20858 5.88410 5.90673 5.91870 7.42715 8.82134 22.30251 22.42231 22.46832 22.55874 22.57227 22.62444 22.71927 31.43451 31.51776 31.54681 191.68248 217.72175 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 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|V -100.69407 -88.10932 -14.04498 -14.01753 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-0.48827 -0.82264 -0.33635 -0.23120 0.47216 0.08649 0.43782 0.19157 -0.21743 0.04764 -0.71382 -0.15003 -0.02348 0.08196 0.23294 -0.04347 -0.16869 0.10385 -0.31188 -0.01409 0.24109 0.10880 -0.11527 -0.01450 -0.23223 -0.05102 -0.07462 -0.04808 0.28643 0.07694 0.03042 0.08544 0.38287 0.08372 -0.01240 0.27640 0.06700 0.16872 -0.02644 -0.15656 0.21422 -0.03045 0.04210 0.19756 1.04820 -1.50446 1.00582 -0.81469 0.84099 0.69495 -1.30352 0.55362 -0.66795 0.14133 -0.18998 -0.07052 0.07752 0.00663 0.28425 -0.04954 -0.26426 0.07231 -0.41841 0.70902 -0.19470 0.08902 -0.03013 0.01611 0.02180 -0.00073 0.00125 -0.01044 -0.02971 -0.02988 -0.03916 0.00601 0.01870 0.01858 -0.03540 0.00257 -0.00431 -0.00259 -0.00085 0.00440 -0.00645 -0.00605 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 0.74384 1.22401 0.97475 1.01017 1.09123 0.91744 1.78333 1.80200 1.80202 0.22883 0.22731 0.22793 0.67540 0.91463 0.90779 0.59011 0.94046 0.97649 0.74109 1.22727 0.97872 1.00690 1.09163 0.84516 1.79064 1.79711 1.80648 0.21197 0.21118 0.20965 0.60092 0.68163 0.80285 0.33589 0.56104 0.77741 1.15959 0.83050 0.87086 0.72671 0.91056 1.10446 0.95688 -0.07153 0.26863 0.31568 1.15962 0.83047 0.87832 0.71725 0.93771 1.15431 0.87378 -0.16459 0.21742 0.27385 1.15910 0.83132 0.82413 0.73122 0.96262 1.02398 1.15800 0.16848 0.25433 0.49050 1.17435 0.81409 0.76353 0.33491 0.87135 0.90666 0.81187 -0.06333 -0.19453 0.20276 1.17426 0.81422 0.71398 0.81432 0.88270 0.86742 0.91895 0.21831 0.13075 0.25985 1.17436 0.81406 0.74011 0.64689 0.85913 0.87874 0.83023 0.19027 0.15424 0.25739 1.17447 0.81426 0.77600 0.27094 0.85534 0.87089 0.79102 -0.01045 0.10239 0.17061 1.17442 0.81406 0.75986 0.52462 0.91495 0.94266 0.74566 -0.01503 0.18601 0.22708 1.17437 0.81417 0.75511 0.49530 0.93527 0.90600 0.78067 0.04564 -0.03182 0.23529 1.17441 0.81417 0.75363 0.60218 0.78939 0.90809 0.83707 -0.01073 0.20900 0.23362 0.50861 0.23647 0.50449 0.18981 0.51089 0.22322 0.51028 0.23142 0.49303 0.18485 0.48533 0.17980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N N C C C C C C C H H H H H H -0.037738 0.322450 -0.072340 0.121862 -0.603677 0.378339 -0.794757 -0.545400 0.184535 -0.274275 -0.109981 -0.310827 0.254926 0.305692 0.265886 0.258308 0.322126 0.334871 0.00000 2.66854006e+00 7.92209464e-01 5.08297260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7828 2.0136 1.2920 7.1923 -66.5886 -84.1113 -85.2564 -8.4709 0.7485 -1.6764 12.0635 -5.4592 -6.6043 -8.4709 0.7485 -1.6764 204.0853 73.8759 6.5448 23.6448 30.7129 1.6800 19.1909 15.5382 2.4147 -8.2782 -2648.0659 -798.3393 -128.9973 -9.8407 -55.2128 -7.9137 -6.6622 -21.8010 -14.8549 -600.3065 -556.2983 -163.7379 -30.2436 -15.7332 8.1161 0 -1291.9885644 7.036E-9 1.089E-4 8.9689162,-4.0588007,-4.9101155,-6.297938,0.5565028,-1.2463731 C01 [X(C7H6Cl1N3S1)] 2.6685401 0.7922095 0.5082973 @ 0.000247369 0.000009508 0.000027132 -0.000007087 -0.000209951 -0.000075663 0.000045890 -0.000033896 -0.000017858 0.000188645 -0.000138096 0.000019912 -0.000047983 -0.000068255 0.000087853 0.000073313 0.000072692 0.000004999 0.000042448 -0.000112324 0.000147269 -0.000170066 0.000133616 0.000126897 0.000189568 0.000265081 -0.000122110 0.000031206 -0.000067301 -0.000017018 0.000062883 -0.000014573 0.000020816 -0.000386847 0.000054789 -0.000158194 -0.000037517 0.000021308 -0.000031431 -0.000029929 0.000039524 -0.000001725 0.000004820 0.000018675 -0.000008712 -0.000001005 -0.000000398 0.000022707 -0.000142355 0.000057659 -0.000038194 -0.000063355 -0.000028058 0.000013322 193.61299999999994 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216615 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.61299999999994 0 1 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19817.inp" -scrdir="/scratch/" chk=000216615-Freq.chk nprocshared=4 mem=3GB #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 000216615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000402 0.000114 0.003463 0.000800 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.038825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.2062449621 148 336 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.61299999999994 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.408819 0.000000 6.009526 3.190946 0.000000 2.716234 2.723904 3.754498 0.000000 8.149242 3.924559 2.326160 5.635527 0.000000 4.609790 2.838178 1.407033 2.454617 3.625407 0.000000 6.656081 1.892690 2.513530 3.993657 2.473879 2.898389 0.000000 3.984876 1.835254 2.520341 1.352496 4.285514 1.434632 2.755752 0.000000 6.817998 2.795544 1.320706 4.289548 1.378665 2.370478 1.523150 2.939513 0.000000 4.093739 4.133804 2.436554 2.808745 4.757398 1.423920 4.269864 2.424325 3.634193 0.000000 2.795807 4.609789 3.729944 2.430351 6.041788 2.462421 5.178954 2.775413 4.824881 1.408028 0.000000 1.830253 3.979131 4.181469 1.336823 6.341560 2.779915 4.998603 2.310597 5.019782 2.405769 1.412801 0.000000 7.607687 2.438092 3.412204 4.913362 2.604483 3.952839 1.100968 3.727447 2.201700 5.343468 6.255053 6.005454 0.000000 6.585934 2.471042 2.916768 4.082723 3.125809 3.100275 1.103156 2.989443 2.170899 4.297995 5.133808 4.984678 1.799336 0.000000 4.978973 5.000675 2.630414 3.902282 4.810603 2.164712 4.823230 3.416479 3.912508 1.093810 2.184992 3.414758 5.862480 4.834629 0.000000 2.927955 5.700041 4.623072 3.406472 6.947049 3.463041 6.225310 3.866574 5.790690 2.191391 1.092102 2.185935 7.310293 6.127948 2.552324 0.000000 8.877370 4.213981 3.257327 6.272004 1.016060 4.464726 2.653950 4.926402 2.102445 5.674663 6.914804 7.099140 2.354984 3.296460 5.784128 7.855703 0.000000 8.491229 4.713954 2.514048 6.124154 1.019752 3.913048 3.404928 4.807560 2.066037 4.832163 6.186582 6.671466 3.618581 4.004837 4.678241 6.996163 1.760876 0.000000 C7H6ClN3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.61299999999994 AuxInfo=1/0/N:10,11,7,6,12,9,8,1,5,3,4,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClSN2N2NC3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s2;s2s4s6;s3s5s7;s6;s10;s1s4s11;s7;s7;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 1.7810579 0.3987904 0.3311943 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= 4278 NPrTT= 21178 LenC2= 3863 LenP2D= 13016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1291.78925824619 -1291.75878051411 0.030477732083 -1291.93659854796 -0.177818033852 -1291.91182652718 0.024772020776 -1291.98101029937 -0.069183772182 -1291.98828151267 -0.007271213308 -1291.98852121396 -0.000239701282 -1291.98857733620 -0.000056122243 -1291.98858374110 -0.000006404897 -1291.98858420966 -0.000000468566 -1291.98856953369 0.000014675975 -1291.98856974183 -0.000000208145 -1291.98856962513 0.000000116701 -1291.98856977168 -0.000000146546 -1291.98856977614 -0.000000004466 -1291.98856977626 -0.000000000119 -1291.98856977631 -0.000000000043 -1291.98856977632 -0.000000000018 -1291.98856978 18 1.287617012633e+03 -4.696061084155e+03 1.293249256784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 6.23D+02 1.58D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 1.02D+02 2.38D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.14D+00 2.22D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 2.10D-03 6.32D-03. 49 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 4.50D-07 5.79D-05. 11 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 4.14D-11 8.43D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 7.15D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.674 -4.885 115.717 0.052 1.431 54.534 447.293 -13.352 249.343 0.424 10.370 85.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.600S 2017-11-22T04:32:47.000+01:00 -100.69408 -88.10932 -14.04498 -14.01754 -13.99977 -10.01018 -9.99211 -9.97840 -9.96101 -9.96050 -9.92831 -9.92776 -9.17306 -7.71018 -6.99880 -6.98536 -6.98459 -5.73323 -5.72890 -5.71920 -0.91052 -0.89580 -0.83452 -0.77393 -0.75011 -0.73301 -0.69305 -0.63000 -0.59784 -0.56867 -0.53902 -0.51811 -0.48566 -0.46046 -0.44520 -0.42747 -0.41726 -0.39626 -0.38256 -0.37203 -0.36010 -0.34155 -0.31792 -0.30015 -0.27977 -0.26170 -0.25450 -0.24821 -0.22111 -0.21231 -0.19299 -0.07883 -0.06643 -0.02314 -0.01192 0.00008 0.02430 0.04368 0.08078 0.08644 0.10467 0.11614 0.13578 0.13898 0.14835 0.16571 0.19256 0.21144 0.22392 0.23592 0.25057 0.26048 0.27710 0.28235 0.29037 0.30841 0.32111 0.33465 0.34494 0.34717 0.35827 0.36318 0.37570 0.38872 0.40070 0.41062 0.41838 0.43130 0.43851 0.45479 0.46680 0.49114 0.51065 0.52012 0.53024 0.56341 0.56905 0.58504 0.60768 0.62685 0.63769 0.64163 0.66836 0.68492 0.70462 0.72796 0.74038 0.74857 0.76094 0.82673 0.84252 0.86434 0.88594 0.92014 0.93868 0.96378 0.97079 1.01014 1.04779 1.07022 1.11243 1.12694 1.16892 1.20748 1.33643 1.35320 1.42869 1.45489 5.11343 5.12576 5.20858 5.88410 5.90672 5.91869 7.42715 8.82133 22.30251 22.42231 22.46832 22.55874 22.57227 22.62444 22.71927 31.43451 31.51775 31.54681 191.68248 217.72174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N N C C C C C C C H H H H H H -0.037745 0.322467 -0.072324 0.121916 -0.603689 0.378371 -0.794763 -0.545483 0.184538 -0.274297 -0.109961 -0.310863 0.254930 0.305697 0.265896 0.258313 0.322125 0.334872 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 N N N C C C C C C C -0.037745 0.322467 -0.072324 0.121916 0.053307 0.378371 -0.234137 -0.545483 0.184538 -0.008401 0.148353 -0.310863 0.00000 2.66774109e+00 8.35547023e-01 4.38505030e-01 2.19674477e+02 -4.88510589e+00 1.15716668e+02 5.23395155e-02 1.43125285e+00 5.45342066e+01 0.0030 0.0032 0.0037 2.0914 3.9474 10.7260 62.3605 113.3408 156.4651 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 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 62.3590 113.3394 156.4648 186.6775 190.8080 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