Gaussian 09 GINC-KIMIK2124 CBGUSER 000079863 EM64L-G09RevD.01 12-Jun-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 211.04430000000002 0 1 AuxInfo=1/0/N:9,1,2,5,6,7,8,3,4/E:(2,3)(4,5,6,7)(8,9)/CRV:4.1,5.1,6.1,7.1/rA:11ClClSSO1O1O1O1CHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16177.inp" -scrdir="/scratch/" chk=000079863.chk nprocshared=8 mem=31GB #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 000079863 1 2 3 4 5 6 7 8 9 10 11 35 35 32 32 16 16 16 16 12 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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 1 2 3 3 3 4 4 4 9 9 3 4 5 6 9 7 8 9 10 11 2.0477 2.0478 1.4482 1.4482 1.7762 1.4482 1.4483 1.7764 1.0925 1.0925 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 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 4 4 10 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 6 9 6 9 9 7 8 9 8 9 9 4 10 11 10 11 11 104.8038 104.8043 106.0453 122.1018 108.9312 108.9342 104.8081 104.8049 106.0457 122.1074 108.9281 108.9268 113.928 108.3575 107.8002 107.8217 108.3284 110.6157 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 1 1 1 5 5 5 6 6 6 2 2 2 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 3 10 11 3 10 11 3 10 11 -172.4406 -52.4388 67.3081 -60.1246 59.8772 179.6241 75.2416 -164.7566 -45.0097 -172.1892 67.5078 -52.235 -59.8695 179.8274 60.0846 75.4954 -44.8076 -164.5505 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 56 100 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 11 11 11 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= 2775 NPrTT= 12752 LenC2= 2404 LenP2D= 7373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.61D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00646 0.03351 0.04047 0.06783 0.08129 0.08341 0.08976 0.11106 0.11870 0.12182 0.20383 0.24437 0.24869 0.24924 0.25004 0.25097 0.25197 0.28017 0.28249 0.29441 0.34529 0.34623 0.41339 0.95121 0.96708 0.96741 RFO step: Lambda=-4.16984033D-08. 1 2 0.00117641 0.00000054 0.00000056 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.58952 4.58854 3.04462 3.04461 3.66941 3.04478 3.04443 3.66925 2.07664 2.07667 1.91592 1.91620 1.57692 2.13884 1.91631 1.91739 1.91648 1.91554 1.57714 2.13889 1.91704 1.91653 1.98810 1.86127 1.86213 1.86144 1.86222 2.03358 -3.13681 -1.08835 1.09639 -1.19584 0.85261 3.03735 1.20495 -3.02977 -0.84503 3.13928 1.09092 -1.09397 -1.20215 3.03268 0.84778 1.19860 -0.84976 -3.03465 -0.00002 0.00004 -0.00004 0.00002 0.00008 -0.00003 0.00001 0.00009 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00024 -0.00004 -0.00019 -0.00007 0.00031 -0.00016 -0.00010 0.00035 0.00002 0.00002 -0.00020 0.00019 0.00003 0.00006 -0.00001 -0.00008 -0.00016 0.00017 -0.00004 0.00004 -0.00005 0.00002 0.00009 -0.00003 0.00008 0.00005 -0.00010 -0.00008 -0.00073 -0.00063 -0.00070 -0.00093 -0.00083 -0.00091 -0.00093 -0.00083 -0.00091 -0.00135 -0.00139 -0.00126 -0.00154 -0.00159 -0.00146 -0.00151 -0.00156 -0.00143 0.00007 0.00024 0.00004 0.00008 0.00017 0.00005 0.00008 0.00020 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00004 0.00009 -0.00006 -0.00008 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00006 0.00003 -0.00004 0.00000 -0.00005 0.00012 0.00013 0.00012 0.00025 0.00009 0.00007 0.00021 0.00018 0.00016 0.00030 0.00015 0.00014 0.00004 0.00005 0.00004 -0.00007 0.00015 0.00015 0.00004 -0.00017 0.00020 -0.00014 0.00001 0.00048 -0.00012 -0.00002 0.00055 0.00002 0.00003 -0.00024 0.00017 -0.00001 0.00010 0.00008 -0.00014 -0.00025 0.00017 -0.00008 0.00007 -0.00002 0.00006 0.00004 0.00000 0.00004 0.00005 -0.00016 0.00003 -0.00060 -0.00051 -0.00045 -0.00084 -0.00076 -0.00070 -0.00075 -0.00067 -0.00061 -0.00120 -0.00125 -0.00123 -0.00149 -0.00155 -0.00153 -0.00136 -0.00141 -0.00139 4.58935 4.58874 3.04448 3.04462 3.66989 3.04467 3.04441 3.66980 2.07666 2.07670 1.91568 1.91637 1.57691 2.13894 1.91639 1.91725 1.91623 1.91572 1.57706 2.13896 1.91702 1.91659 1.98814 1.86127 1.86217 1.86149 1.86207 2.03361 -3.13740 -1.08886 1.09594 -1.19669 0.85185 3.03666 1.20420 -3.03044 -0.84564 3.13808 1.08967 -1.09520 -1.20364 3.03113 0.84625 1.19724 -0.85117 -3.03605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.002999 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.310112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 4 9 9 3 4 5 6 9 7 8 9 10 11 2.4287 2.4282 1.6111 1.6111 1.9418 1.6112 1.611 1.9417 1.0989 1.0989 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 4 4 10 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 6 9 6 9 9 7 8 9 8 9 9 4 10 11 10 11 11 109.7739 109.7903 90.3509 122.5468 109.7962 109.8584 109.8061 109.7526 90.3633 122.5494 109.8385 109.8092 113.9097 106.6429 106.6922 106.6528 106.6976 116.5155 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 5 5 5 6 6 6 2 2 2 7 7 7 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 3 10 11 3 10 11 3 10 -179.7257 -62.3577 62.8187 -68.5168 48.8512 174.0276 69.0387 -173.5932 -48.4168 179.8675 62.5052 -62.68 -68.878 173.7596 48.5744 68.6748 -48.6876 -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 0 211.04430000000002 AuxInfo=1/0/N:9,1,2,5,6,7,8,3,4/E:(2,3)(4,5,6,7)(8,9)/CRV:4.1,5.1,6.1,7.1/rA:11ClClSSO1O1O1O1CHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; 0.000000 6.076525 0.000000 2.047651 4.713938 0.000000 4.714261 2.047787 2.978281 0.000000 2.793854 5.229509 1.448221 3.331324 0.000000 2.793839 5.186969 1.448187 3.490079 2.534502 0.000000 5.226439 2.794041 3.328730 1.448210 3.839855 3.216532 0.000000 5.190925 2.794041 3.492764 1.448292 3.222489 4.302463 2.534653 0.000000 3.059156 3.059416 1.776231 1.776412 2.630868 2.630890 2.630963 2.631007 0.000000 3.110615 3.248673 2.360248 2.353091 2.869651 3.521570 3.530865 2.756073 1.092469 0.000000 3.246076 3.108557 2.352624 2.360005 3.530561 2.756920 2.870840 3.521040 1.092454 1.796492 0.000000 1.9617315 0.4790396 0.4589196 -18.82548 -18.82544 -18.82541 -10.03195 -9.24272 -9.24272 -8.00232 -8.00229 -7.06845 -7.06845 -7.05467 -7.05467 -7.05377 -7.05377 -6.02141 -6.02141 -6.01917 -6.01916 -6.01808 -6.01807 -1.16656 -1.15690 -1.04235 -1.03964 -0.87234 -0.85723 -0.83250 -0.70095 -0.60325 -0.58238 -0.55483 -0.53168 -0.50948 -0.49437 -0.46648 -0.45170 -0.36449 -0.36421 -0.36082 -0.35112 -0.34974 -0.33713 -0.32960 -0.32655 -0.32564 -0.32077 -0.30956 -0.30695 -0.18449 -0.13395 -0.06593 -0.04608 -0.03762 0.01238 0.02061 0.02750 0.05817 0.12082 0.18052 0.18415 0.23071 0.30286 0.38693 0.40048 0.44443 0.45897 0.47897 0.49220 0.52088 0.52412 0.54511 0.54557 0.57702 0.58663 0.59236 0.61916 0.62498 0.64231 0.66454 0.67783 0.69281 0.69303 0.71361 0.73804 0.75781 0.75838 0.78499 0.81403 0.83554 0.90773 1.01015 1.07568 1.30095 1.41460 1.44993 1.53867 4.93704 4.96991 4.98769 5.03781 5.04473 5.07315 5.80836 5.81007 5.81547 5.81903 5.83939 5.85956 7.08641 7.22285 8.50433 8.51456 22.44874 41.38772 41.42588 41.43414 41.45798 191.31988 191.46837 217.36321 217.38065 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 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 -100.76026 -100.76025 -88.39841 -88.39840 -18.82552 -18.82548 -18.82544 -18.82541 -10.03195 -9.24272 -9.24272 -8.00232 -8.00229 -7.06845 -7.06845 -7.05467 -7.05467 -7.05377 -7.05377 -6.02141 -6.02141 -6.01917 -6.01916 -6.01808 -6.01807 -1.16656 -1.15690 -1.04235 -1.03964 -0.87234 -0.85723 -0.83250 -0.70095 -0.60325 -0.58238 -0.55483 -0.53168 -0.50948 -0.49437 -0.46648 -0.45170 -0.36449 -0.36421 -0.36082 -0.35112 -0.34974 -0.33713 -0.32960 -0.32655 -0.32564 -0.32077 -0.30956 -0.30695 -0.18449 -0.13395 -0.06593 -0.04608 -0.03762 0.01238 0.02061 0.02750 0.05817 0.12082 0.18052 0.18415 0.23071 0.30286 0.38693 0.40048 0.44443 0.45897 0.47897 0.49220 0.52088 0.52412 0.54511 0.54557 0.57702 0.58663 0.59236 0.61916 0.62498 0.64231 0.66454 0.67783 0.69281 0.69303 0.71361 0.73804 0.75781 0.75838 0.78499 0.81403 0.83554 0.90773 1.01015 1.07568 1.30095 1.41460 1.44993 1.53867 4.93704 4.96991 4.98769 5.03781 5.04473 5.07315 5.80836 5.81007 5.81547 5.81903 5.83939 5.85956 7.08641 7.22285 8.50433 8.51456 22.44874 41.38772 41.42588 41.43414 41.45798 191.31988 191.46837 217.36321 217.38065 -0.00247 0.39717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07873 -0.08632 0.00000 0.00000 -0.00045 -0.00126 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00223 -0.00235 0.00001 0.00004 0.01389 -0.02108 -0.01767 -0.01194 -0.00998 -0.00953 -0.00982 -0.00052 0.00446 -0.00305 -0.00009 0.00016 0.00057 -0.00006 -0.00007 0.00093 0.00088 0.00011 -0.00003 -0.00021 -0.00034 -0.00001 0.00002 0.00002 -0.00391 -0.00461 -0.00147 -0.00159 -0.00171 -0.00111 0.00026 -0.00140 0.00130 -0.00040 -0.00357 -0.00592 -0.00054 -0.00475 0.00635 -0.00841 0.00100 -0.01065 0.00021 -0.00908 -0.00929 0.00337 0.00542 0.00887 0.00310 0.00479 0.00574 -0.00179 0.00204 -0.00124 -0.00183 0.00286 0.00713 0.00544 -0.00236 0.00554 0.00891 -0.01037 -0.01048 0.00457 0.00623 -0.00395 0.00172 0.00303 0.00046 0.00021 0.00068 -0.00033 0.00185 0.00000 0.00140 0.00018 -0.00114 -0.00157 0.00001 0.00002 -0.00020 0.00038 -0.00174 0.00259 0.00658 0.00023 0.07789 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0.00006 -0.00004 -0.00001 -0.00006 -0.00004 0.00025 0.00003 -0.00003 -0.00013 -0.00003 -0.00001 0.01011 -0.00014 -0.00280 0.00033 0.06269 0.00111 0.06232 0.00004 -0.11134 0.11571 -0.02819 0.18680 -0.02799 -0.08359 -0.00671 -0.11353 -0.03543 -0.00748 -0.00117 0.01199 0.00189 -0.01315 -0.06140 -0.05030 0.01082 0.00910 0.01170 -0.00151 -0.01899 0.00987 0.00835 0.00230 0.05879 -0.15764 -0.02172 0.06822 -0.08026 -0.02539 -0.10924 0.01495 -0.11195 -0.09439 -0.00011 -0.05041 0.01385 -0.17117 -0.00301 -0.07234 0.07231 -0.01369 -0.00550 -0.11506 0.01183 -0.11498 -0.11141 -0.00230 -0.00170 0.02122 0.03572 -0.01749 -0.02997 -0.21873 0.08301 -0.19846 0.07457 0.09671 0.26700 -0.00172 0.23594 0.09255 1.01934 0.93498 0.07894 0.27644 0.04923 -0.00299 0.02650 -0.00057 0.00539 0.00142 -0.02400 0.01990 0.00945 -0.00368 0.00657 -0.00428 0.01742 0.00549 0.06571 0.00138 -0.01287 -0.00659 0.02066 0.00150 -0.00127 -0.00676 0.00087 0.01261 0.00026 -0.00183 -0.00117 -0.00001 -0.00002 0.00005 0.00011 0.00010 0.00003 0.00006 0.00027 0.00453 0.00029 -0.00067 0.00046 0.00176 -0.00003 0.00036 0.00000 -0.00038 0.00044 0.00026 -0.00313 -0.00050 0.00023 -0.00038 -0.00141 0.00028 -0.00499 0.00074 0.01587 0.00005 -0.02143 0.00454 -0.03951 -0.00037 -0.04386 0.05745 -0.01532 0.09026 -0.01962 0.00606 -0.00569 -0.02925 -0.08563 -0.17058 -0.01155 0.05696 0.00578 -0.02098 -0.13691 -0.13814 0.02226 0.01586 0.00313 -0.00848 -0.08770 0.02422 0.05776 0.13240 0.42966 -0.75028 -0.26610 0.33112 -1.48815 -1.17233 -0.83735 0.17759 -1.71666 -0.28502 -0.05866 0.04147 0.01884 -0.16423 0.40448 -0.50430 0.45356 0.24145 0.13933 -0.32877 -0.01932 -0.20680 -0.17432 -0.15915 -0.96741 -0.98473 0.07000 0.10329 0.21428 0.12501 -0.04196 -0.66996 0.37969 -0.07575 -0.78778 0.38554 -1.40364 -0.02840 -2.64487 -0.98478 -0.17577 -0.54368 0.11389 -0.01447 0.07292 -0.12866 -0.02181 -0.00276 0.22501 -0.19346 -0.04590 0.01393 0.04363 0.01197 0.02228 -0.01408 -0.12835 -0.03701 0.05644 0.02307 -0.19201 -0.00879 -0.01820 -0.01386 -0.00358 -0.02427 -0.00681 0.00958 0.00437 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74391 1.22392 0.97485 1.01174 1.10176 0.90462 1.78941 1.80270 1.79559 0.22836 0.22693 0.22732 0.75115 0.92735 0.83603 0.70940 0.95342 0.79571 0.74391 1.22392 0.97485 1.01174 1.10176 0.90462 1.78942 1.80257 1.79571 0.22836 0.22693 0.22731 0.75125 0.92563 0.83759 0.70966 0.95045 0.79853 0.74097 1.22749 0.97523 1.00694 1.16018 0.47175 1.79863 1.80125 1.79944 0.20855 0.20684 0.20857 0.73158 0.76817 0.73505 0.51727 0.23056 0.47862 0.74097 1.22749 0.97523 1.00694 1.16018 0.47180 1.79863 1.80122 1.79946 0.20855 0.20686 0.20855 0.73156 0.76768 0.73548 0.51719 0.23364 0.47551 1.13264 0.85892 0.97055 1.01697 1.22342 1.02895 1.12352 0.44032 0.29749 0.35468 1.13264 0.85892 0.97091 1.01583 1.22010 0.98968 1.16587 0.43348 0.26736 0.38524 1.13264 0.85892 0.97058 1.01698 1.22347 1.04347 1.10891 0.44032 0.30838 0.34373 1.13264 0.85892 0.97092 1.01580 1.21998 0.97815 1.17744 0.43346 0.25848 0.39431 1.17407 0.81398 0.71914 0.83809 0.81572 1.03706 0.93105 0.02400 0.26224 0.16006 0.49153 0.16201 0.49157 0.16209 -0.0002 0.1288 5.0317 5.0334 -87.7386 -89.9486 -81.3397 -1.0821 0.0309 0.2210 -1.3963 -3.6063 5.0026 -1.0821 0.0309 0.2210 0.0021 -0.3984 -47.6727 -0.0409 -0.2878 -12.4040 0.0353 -1.0366 -4.4454 -0.7984 -2149.0605 -325.1465 -433.7156 13.8001 -0.3481 13.0173 -1.5915 -0.7430 -1.5207 -441.3143 -438.5043 -126.6787 -0.0004 0.1623 9.5269 0 0 0 0 0 0 0 0 0 0 0 211.04430000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4;1;2/E:(2,3,4,5)(6,7);;/CRV:2.1,3.1,4.1,5.1,6.3,7.3;;/rA:11Cl0Cl0S3S3O1O1O1O1CHH/rB:;;;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; 0.000000 5.928998 0.000000 2.428670 5.019674 0.000000 5.019779 2.428152 3.255270 0.000000 3.337932 5.682457 1.611145 3.768224 0.000000 3.338243 5.688531 1.611140 3.775570 2.825696 0.000000 5.689211 3.338153 3.773318 1.611230 4.552517 3.578971 0.000000 5.681934 3.336987 3.770255 1.611043 3.567001 4.558090 2.825721 0.000000 3.118760 3.118628 1.941770 1.941683 2.912959 2.914052 2.913696 2.913034 0.000000 3.129415 3.131404 2.490052 2.490115 3.026250 3.799616 3.799603 3.025429 1.098911 0.000000 3.135910 3.134221 2.490768 2.490767 3.799648 3.025449 3.026160 3.799597 1.098926 1.869092 0.000000 1.2144669 0.4521601 0.3964116 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= 123 124 124 124 124 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2775 NPrTT= 12752 LenC2= 2348 LenP2D= 7089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.04D-02 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 125 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2054.38258954764 -2054.53240394531 -0.149814397670 -2054.84506123055 -0.312657285232 -2053.56387764653 1.281183584018 -2055.17853559417 -1.614657947641 -2055.23532792647 -0.056792332304 -2055.24272487655 -0.007396950080 -2055.24350890979 -0.000784033237 -2055.24415642732 -0.000647517527 -2055.24417222157 -0.000015794258 -2055.24418241263 -0.000010191055 -2055.24418323261 -0.000000819977 -2055.24423080920 -0.000047576598 -2055.24423088807 -0.000000078860 -2055.24423064304 0.000000245023 -2055.24423098252 -0.000000339482 -2055.24423098411 -0.000000001586 -2055.24423098571 -0.000000001603 -2055.24423098579 -0.000000000075 -2055.24423098576 0.000000000025 -2055.24423098579 -0.000000000033 -2055.24423099 21 2.052328197212e+03 -6.743896823347e+03 1.700965225608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 4160749568 MDV= 4128669604 LenX= 4128669604 LenY= 4128653287 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75580406e-05 5.06728592e-02 1.97964123e+00 1 2 3 4 5 6 7 8 9 10 11 17 17 16 16 8 8 8 8 6 1 1 0.070887948 -0.009766040 0.076410276 -0.070802102 0.013895654 0.075750676 -0.036096221 -0.002382578 0.054457664 0.036101077 0.004975215 0.054294030 -0.000525590 -0.145606168 -0.097542029 0.014133226 0.159513534 -0.070215389 0.000825941 0.140293772 -0.105074364 -0.014471251 -0.162815705 -0.061695138 -0.000043470 0.001740095 0.067361422 -0.000291280 -0.003998950 0.003217852 0.000281722 0.004151170 0.003035002 0.162815705 0.069103695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2055.41667852132 -2055.41686770143 -0.000189180111 -2055.41684597476 0.000021726664 -2055.41687133883 -0.000025364065 -2055.41687172454 -0.000000385709 -2055.41691354802 -0.000041823483 -2055.41691351254 0.000000035482 -2055.41691166845 0.000001844089 -2055.41691370246 -0.000002034006 -2055.41691374046 -0.000000038001 -2055.41691374584 -0.000000005384 -2055.41691374602 -0.000000000183 -2055.41691374611 -0.000000000084 -2055.41691374614 -0.000000000035 -2055.41691374615 -0.000000000003 -2055.41691374615 -0.000000000006 -2055.41691375 16 2.049361726343e+03 -6.555304971156e+03 1.609537705810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 4160749568 MDV= 4128669604 LenX= 4128669604 LenY= 4128653287 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.01405 0.00010 -0.02448 0.00000 0.00661 0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74390 1.22394 0.97482 1.01262 1.09529 0.93427 1.79567 1.80249 1.78692 0.22911 0.22829 0.23037 0.81702 0.90988 0.69675 0.90029 1.01709 0.74384 0.74390 1.22394 0.97483 1.01262 1.09530 0.93423 1.79566 1.80248 1.78693 0.22911 0.22829 0.23036 0.81698 0.90978 0.69694 0.90018 1.01689 0.74396 0.74111 1.22728 0.97829 1.00593 1.16484 0.58193 1.79709 1.79586 1.79679 0.21042 0.20779 0.21014 0.68674 0.70130 0.68299 0.54180 0.21046 0.50232 0.74111 1.22728 0.97829 1.00593 1.16482 0.58197 1.79709 1.79586 1.79679 0.21042 0.20779 0.21014 0.68674 0.70133 0.68298 0.54178 0.21061 0.50227 1.13296 0.85875 0.99662 1.01487 1.18938 0.90306 1.13339 0.46341 0.30461 0.41480 1.13296 0.85875 0.99662 1.01486 1.18838 0.92218 1.11526 0.46278 0.31470 0.40538 1.13296 0.85875 0.99661 1.01487 1.18930 0.92202 1.11449 0.46338 0.31457 0.40501 1.13296 0.85875 0.99661 1.01488 1.18861 0.90307 1.13421 0.46287 0.30468 0.41517 1.17459 0.81386 0.74099 0.87704 0.68561 1.03063 0.84740 0.08246 0.26854 0.17614 0.48887 0.15308 0.48887 0.15322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S S O O O O C H H -0.142532 -0.142372 0.956921 0.956801 -0.411858 -0.411887 -0.411964 -0.411813 -0.697258 0.358054 0.357907 0.00000 -3.28416703e-04 3.19508223e-02 1.06220603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.0812 2.6999 2.7011 -93.2413 -89.1082 -84.4802 0.0285 -0.0045 0.1273 -4.2980 -0.1650 4.4631 0.0285 -0.0045 0.1273 -0.0148 -0.5765 -72.4678 0.0106 -0.7075 -29.7185 -0.0125 -1.0849 -12.8890 0.1330 -2324.5740 -368.4024 -741.1969 7.4467 -0.2249 8.6692 -4.7241 -0.2204 -4.0966 -474.3873 -524.2261 -189.2767 -1.0595 -0.0807 2.7971 0 -2055.4169137 5.151E-9 3.283E-5 -3.1954939,-0.1226869,3.3181809,0.0211532,-0.0033388,0.0946233 C01 [X(C1H2Cl2O4S2)] -0.0003284 0.0319508 1.062206 @ -0.000011640 -0.000010906 -0.000014264 -0.000020903 0.000004415 0.000031829 0.000086056 -0.000062528 -0.000047129 -0.000055595 0.000026296 -0.000097554 0.000003202 0.000031474 0.000024289 -0.000006697 0.000027752 0.000004189 -0.000003573 -0.000013353 0.000030689 0.000001645 -0.000006365 -0.000004746 0.000014595 0.000002026 0.000051760 -0.000000868 -0.000003441 0.000011785 -0.000006223 0.000004630 0.000009151 211.04430000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4;1;2/E:(2,3,4,5)(6,7);;/CRV:2.1,3.1,4.1,5.1,6.3,7.3;;/rA:11Cl0Cl0S3S3O1O1O1O1CHH/rB:;;;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000079863 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(CH2Cl2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.04430000000002 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4;1;2/E:(2,3,4,5)(6,7);;/CRV:2.1,3.1,4.1,5.1,6.3,7.3;;/rA:11Cl0Cl0S3S3O1O1O1O1CHH/rB:;;;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17469.inp" -scrdir="/scratch/" chk=000079863-Freq.chk nprocshared=8 mem=31GB #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 000079863 1 2 3 4 5 6 7 8 9 10 11 35 35 32 32 16 16 16 16 12 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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| 0.000115 0.000037 0.010102 0.003589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.413758e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.9885731845 126 272 126 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 211.04430000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4;1;2/E:(2,3,4,5)(6,7);;/CRV:2.1,3.1,4.1,5.1,6.3,7.3;;/rA:11Cl0Cl0S3S3O1O1O1O1CHH/rB:;;;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; 0.000000 5.928999 0.000000 2.428669 5.019675 0.000000 5.019780 2.428153 3.255270 0.000000 3.337932 5.682458 1.611145 3.768225 0.000000 3.338244 5.688532 1.611140 3.775570 2.825696 0.000000 5.689210 3.338153 3.773318 1.611230 4.552518 3.578970 0.000000 5.681934 3.336987 3.770255 1.611043 3.567001 4.558090 2.825721 0.000000 3.118761 3.118628 1.941770 1.941683 2.912960 2.914052 2.913696 2.913034 0.000000 3.129415 3.131405 2.490051 2.490115 3.026250 3.799616 3.799602 3.025429 1.098911 0.000000 3.135910 3.134221 2.490767 2.490767 3.799648 3.025449 3.026160 3.799597 1.098926 1.869091 0.000000 CH2Cl2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 211.04430000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4;1;2/E:(2,3,4,5)(6,7);;/CRV:2.1,3.1,4.1,5.1,6.3,7.3;;/rA:11Cl0Cl0S3S3O1O1O1O1CHH/rB:;;;s3;s3;s4;s4;s3s4;s9;s9;/rC:;;;;;;;;;;; 1.2144667 0.4521601 0.3964115 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= 2775 NPrTT= 12752 LenC2= 2348 LenP2D= 7089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.04D-02 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2054.52853410956 -2054.64942318688 -0.120889077316 -2054.34668154191 0.302741644968 -2053.67776839768 0.668913144227 -2053.67774527243 0.000023125250 -2050.93710494591 2.740640326518 -2052.19909366000 -1.261988714084 -2047.11200697106 5.087086688934 -2054.94013563054 -7.828128659472 -2055.34002990565 -0.399894275110 -2055.40829715581 -0.068267250161 -2055.39564423713 0.012652918672 -2055.37868026435 0.016963972781 -2055.41457756493 -0.035897300577 -2055.41686377912 -0.002286214188 -2055.41688601777 -0.000022238652 -2055.41691075432 -0.000024736554 -2055.41691474681 -0.000003992481 -2055.41691484033 -0.000000093521 -2055.41691487117 -0.000000030846 -2055.41691487282 -0.000000001646 -2055.41691487300 -0.000000000180 -2055.41691487306 -0.000000000062 -2055.41691487306 0.000000000003 -2055.41691487 24 2.049361740383e+03 -6.555304900430e+03 1.609537671989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104293. IVT= 68164 IEndB= 68164 NGot= 4160749568 MDV= 4128669404 LenX= 4128669404 LenY= 4128653087 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= 8001 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33039822. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.07D-14 2.78D-09 XBig12= 1.16D+03 2.32D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.07D-14 2.78D-09 XBig12= 1.08D+03 1.03D+01. 33 vectors produced by pass 2 Test12= 1.07D-14 2.78D-09 XBig12= 2.15D+01 1.39D+00. 33 vectors produced by pass 3 Test12= 1.07D-14 2.78D-09 XBig12= 1.12D-01 7.44D-02. 33 vectors produced by pass 4 Test12= 1.07D-14 2.78D-09 XBig12= 1.09D-04 2.89D-03. 16 vectors produced by pass 5 Test12= 1.07D-14 2.78D-09 XBig12= 6.35D-08 6.74D-05. 3 vectors produced by pass 6 Test12= 1.07D-14 2.78D-09 XBig12= 1.35D-11 5.74D-07. 2 vectors produced by pass 7 Test12= 1.07D-14 2.78D-09 XBig12= 3.07D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 186 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.529 0.006 113.534 0.014 0.030 80.364 416.164 0.105 494.028 0.085 0.210 356.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT191.500S 2017-06-12T04:20:09.000+02:00 -100.74017 -100.74012 -88.37364 -88.37363 -18.86362 -18.86359 -18.86358 -18.86357 -10.06263 -9.21712 -9.21707 -7.96549 -7.96547 -7.04314 -7.04309 -7.03007 -7.03002 -7.02922 -7.02917 -5.98570 -5.98569 -5.98377 -5.98376 -5.98201 -5.98198 -1.06349 -1.05742 -0.97576 -0.97447 -0.82065 -0.77995 -0.76211 -0.69900 -0.63844 -0.52934 -0.52683 -0.52221 -0.48302 -0.47887 -0.47864 -0.46434 -0.34213 -0.33872 -0.33841 -0.33831 -0.33229 -0.32619 -0.32357 -0.32275 -0.31114 -0.30882 -0.30526 -0.30497 -0.24787 -0.22565 -0.15379 -0.13727 -0.11639 -0.06320 -0.05195 -0.05001 0.03425 0.10336 0.18863 0.19632 0.22257 0.27642 0.35825 0.37793 0.39002 0.41884 0.45499 0.48505 0.52816 0.54935 0.55391 0.56498 0.58264 0.58642 0.62072 0.62971 0.63461 0.63590 0.65009 0.66908 0.67943 0.69418 0.69421 0.70899 0.70899 0.75926 0.79327 0.79796 0.80628 0.82847 0.99844 1.01469 1.20947 1.29602 1.30306 1.38691 4.90834 4.96329 4.96961 4.97542 4.98782 5.05365 5.82960 5.83072 5.83691 5.83900 5.86835 5.87872 7.07425 7.16449 8.50336 8.50459 22.40119 41.28928 41.30902 41.31445 41.33516 191.28204 191.36940 217.35065 217.35672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S S O O O O C H H -0.142533 -0.142373 0.956920 0.956801 -0.411858 -0.411886 -0.411962 -0.411815 -0.697252 0.358051 0.357908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl S S O O O O C -0.142533 -0.142373 0.956920 0.956801 -0.411858 -0.411886 -0.411962 -0.411815 0.018707 0.00000 -3.69084141e-04 1.06265791e+00 -6.50875002e-03 1.56528685e+02 5.78454116e-03 1.13534091e+02 1.42855709e-02 2.96043372e-02 8.03643777e+01 -5.9617 0.0006 0.0007 0.0023 7.0011 9.0196 14.2988 51.4806 60.6790 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 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 14.2074 51.3836 60.6789 116.2665 121.7300 140.0137 166.6669 200.5196 219.4637 235.6525 261.0048 319.7360 350.1515 380.6145 453.6373 517.7221 527.9114 805.5631 827.1879 841.9602 947.0117 995.9842 1104.1182 1182.9099 1294.3319 3079.5616 3215.5637 19.2041 7.0382 24.0947 18.1701 19.1641 16.9344 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