Gaussian 09 GINC-KIMIK2102 CBGUSER 000158772 EM64L-G09RevD.01 1-Sep-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 157.903261 0 1 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000158772.chk nprocshared=8 mem=21GB #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 000158772 1 2 3 4 5 6 7 8 9 10 11 12 35 35 31 16 14 14 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 3 5 5 6 6 7 7 7 4 5 6 7 9 10 11 12 8 1.7718 1.7716 1.5086 1.6593 1.6591 1.7992 1.0191 1.0192 1.0192 1.0191 1.0936 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 4 4 4 5 5 6 3 3 9 3 3 11 1 1 1 2 2 3 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 9 10 10 11 12 12 2 3 8 3 8 8 115.1934 115.2136 110.5229 105.4747 104.724 104.6821 116.747 116.9077 105.6942 116.8787 116.7837 105.7377 110.0169 109.1467 108.543 109.1627 108.3005 111.6576 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 4 4 6 6 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 10 9 10 9 10 11 12 11 12 11 12 1 2 8 1 2 8 1 2 8 -58.2745 175.1804 69.9482 -56.5969 -179.8899 53.5649 -60.5975 66.021 171.1919 -62.1896 61.0001 -172.3814 55.5202 -64.7613 175.5252 -179.846 59.8725 -59.841 -69.1115 170.607 50.8935 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 60 100 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 12 12 12 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= 2080 NPrTT= 9475 LenC2= 1938 LenP2D= 6210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.38D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00508 0.00677 0.01491 0.03294 0.06203 0.07152 0.07449 0.08040 0.09834 0.12399 0.15375 0.15618 0.16004 0.16062 0.16239 0.18106 0.23443 0.24420 0.26038 0.27728 0.28669 0.34430 0.38415 0.44262 0.44483 0.44501 0.44755 0.47351 0.71759 RFO step: Lambda=-6.85769954D-07. 1 2 3 0.00262679 0.00000626 0.00000000 0.00000827 0.00000565 0.00000565 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 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 D19 D20 D21 3.53858 3.48588 3.01361 3.25577 3.28588 3.63781 1.92417 1.92484 1.93171 1.93182 2.07430 1.96694 2.14086 1.99530 1.75161 1.85097 1.71893 2.08029 2.13657 2.06523 2.07143 2.05581 2.00903 1.94840 1.92469 1.85944 1.92658 1.88449 1.91859 0.33501 -2.85758 2.64156 -0.55103 -1.86055 1.23004 -1.31932 1.23978 2.77049 -0.95359 0.88292 -2.84116 1.28890 -0.87218 -2.94919 -2.81615 1.30596 -0.77105 -1.01108 3.11103 1.03401 -0.00001 0.00026 0.00025 -0.00003 -0.00001 0.00014 -0.00007 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 0.00005 -0.00008 -0.00001 0.00009 -0.00002 0.00000 -0.00008 0.00008 -0.00004 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00008 -0.00005 0.00015 -0.00004 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00012 -0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00029 0.00128 0.00065 0.00047 -0.00032 0.00094 -0.00025 -0.00020 -0.00008 -0.00007 -0.00005 -0.00067 0.00074 -0.00162 0.00050 0.00100 0.00044 -0.00013 -0.00123 0.00131 0.00035 0.00047 0.00041 0.00018 -0.00047 -0.00009 -0.00079 -0.00109 0.00235 -0.00156 -0.00421 -0.00069 -0.00334 0.00020 -0.00245 -0.00519 -0.00282 -0.00525 -0.00287 -0.00650 -0.00413 0.00202 0.00266 0.00303 0.00083 0.00147 0.00184 0.00173 0.00238 0.00275 -0.00009 0.00026 0.00002 -0.00036 -0.00013 0.00021 0.00005 0.00009 0.00000 -0.00013 0.00002 0.00006 0.00004 0.00022 -0.00012 0.00021 -0.00043 -0.00014 0.00026 -0.00016 -0.00005 0.00045 0.00060 -0.00022 0.00027 0.00020 -0.00022 0.00009 -0.00010 0.00052 -0.00067 0.00051 -0.00068 0.00005 -0.00113 -0.00130 0.00068 -0.00129 0.00069 -0.00137 0.00061 0.00040 0.00065 0.00074 0.00077 0.00102 0.00111 0.00054 0.00079 0.00088 0.00020 0.00154 0.00067 0.00011 -0.00046 0.00115 -0.00020 -0.00011 -0.00009 -0.00020 -0.00002 -0.00062 0.00078 -0.00140 0.00038 0.00121 0.00001 -0.00030 -0.00100 0.00112 0.00031 0.00092 0.00101 -0.00005 -0.00020 0.00010 -0.00101 -0.00101 0.00225 -0.00104 -0.00488 -0.00018 -0.00402 0.00026 -0.00358 -0.00650 -0.00214 -0.00654 -0.00218 -0.00788 -0.00352 0.00241 0.00331 0.00377 0.00160 0.00249 0.00296 0.00227 0.00317 0.00363 3.53878 3.48742 3.01428 3.25587 3.28542 3.63897 1.92397 1.92473 1.93162 1.93162 2.07427 1.96632 2.14164 1.99390 1.75199 1.85218 1.71894 2.08000 2.13557 2.06636 2.07174 2.05673 2.01004 1.94835 1.92449 1.85954 1.92557 1.88348 1.92084 0.33396 -2.86247 2.64138 -0.55505 -1.86030 1.22646 -1.32582 1.23764 2.76395 -0.95577 0.87505 -2.84468 1.29131 -0.86887 -2.94542 -2.81455 1.30845 -0.76810 -1.00881 3.11420 1.03765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000073 0.006916 0.002627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410101e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 3 5 5 6 6 7 7 7 4 5 6 7 9 10 11 12 8 1.8725 1.8446 1.5947 1.7229 1.7388 1.925 1.0182 1.0186 1.0222 1.0223 1.0977 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 3 3 9 3 3 11 1 1 1 2 2 3 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 9 10 10 11 12 12 2 3 8 3 8 8 112.6974 122.6625 114.3222 100.3597 106.053 98.4873 119.1919 122.4164 118.3292 118.6843 117.7893 115.1089 111.6351 110.2764 106.5378 110.3848 107.9734 109.9273 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4 4 6 6 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 10 9 10 9 10 11 12 11 12 11 12 1 2 8 1 2 8 1 2 19.1946 -163.7275 151.3504 -31.5717 -106.6019 70.476 -75.5916 71.0343 158.7373 -54.6369 50.5876 -162.7865 73.8485 -49.972 -168.9762 -161.3534 74.8261 -44.1781 -57.9306 178.2488 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 157.903261 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.902870 0.000000 2.909895 2.910041 0.000000 3.253244 3.353520 1.508551 0.000000 4.312859 3.245587 1.659315 2.675840 0.000000 3.362520 4.303828 1.659134 2.675983 2.641048 0.000000 1.771780 1.771605 1.799210 2.723230 2.740086 2.739176 0.000000 2.359575 2.356119 2.426005 3.654376 2.976214 2.903955 1.093613 0.000000 5.159203 4.180782 2.305220 3.000559 1.019120 2.990658 3.695342 3.949203 0.000000 4.603164 3.508937 2.307148 3.576972 1.019240 2.890147 2.936135 2.786197 1.624627 0.000000 3.041147 4.678857 2.306609 3.017046 3.581073 1.019184 2.992810 3.190039 3.976231 3.833829 0.000000 4.323841 5.141918 2.305464 3.050298 2.930302 1.019106 3.690968 3.858028 2.927451 3.219478 1.625039 0.000000 1.8814528 1.3414741 0.9655389 -14.01184 -10.01514 -9.20870 -9.20005 -7.03493 -7.02658 -7.02063 -7.01948 -7.01157 -7.01095 -6.46008 -4.67569 -4.67551 -4.67459 -0.93602 -0.86139 -0.84763 -0.82532 -0.77691 -0.65029 -0.56020 -0.50250 -0.48655 -0.47717 -0.46179 -0.42335 -0.41926 -0.34000 -0.30779 -0.29670 -0.27923 -0.27763 -0.26435 -0.25452 -0.23185 -0.21611 -0.04347 -0.02911 0.01656 0.05222 0.05983 0.07479 0.09289 0.11224 0.12803 0.14714 0.16167 0.26134 0.26966 0.30908 0.38666 0.39535 0.41635 0.44292 0.46836 0.49460 0.52821 0.53461 0.56968 0.58621 0.62810 0.63817 0.67585 0.69593 0.70797 0.73495 0.77037 0.80071 0.81730 0.83667 0.90038 0.91334 0.91982 0.93002 0.94811 0.97302 1.10013 1.19760 1.25393 1.57891 4.68846 4.69284 4.74559 5.85716 5.87266 5.87584 5.88267 5.88729 5.89888 6.22851 8.61802 8.72719 22.48711 31.42777 31.43207 41.54986 166.60691 217.49428 217.61551 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 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 -100.72828 -100.71973 -76.47904 -18.71030 -14.01401 -14.01184 -10.01514 -9.20870 -9.20005 -7.03493 -7.02658 -7.02063 -7.01948 -7.01157 -7.01095 -6.46008 -4.67569 -4.67551 -4.67459 -0.93602 -0.86139 -0.84763 -0.82532 -0.77691 -0.65029 -0.56020 -0.50250 -0.48655 -0.47717 -0.46179 -0.42335 -0.41926 -0.34000 -0.30779 -0.29670 -0.27923 -0.27763 -0.26435 -0.25452 -0.23185 -0.21611 -0.04347 -0.02911 0.01656 0.05222 0.05983 0.07479 0.09289 0.11224 0.12803 0.14714 0.16167 0.26134 0.26966 0.30908 0.38666 0.39535 0.41635 0.44292 0.46836 0.49460 0.52821 0.53461 0.56968 0.58621 0.62810 0.63817 0.67585 0.69593 0.70797 0.73495 0.77037 0.80071 0.81730 0.83667 0.90038 0.91334 0.91982 0.93002 0.94811 0.97302 1.10013 1.19760 1.25393 1.57891 4.68846 4.69284 4.74559 5.85716 5.87266 5.87584 5.88267 5.88729 5.89888 6.22851 8.61802 8.72719 22.48711 31.42777 31.43207 41.54986 166.60691 217.49428 217.61551 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00019 0.00148 0.00000 -0.00013 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00422 0.01904 -0.00483 0.00235 -0.02438 -0.01370 0.00913 0.00020 -0.00317 -0.00413 -0.00470 -0.00504 0.00681 0.00007 0.00017 -0.00002 0.00110 -0.00066 -0.00069 -0.00041 -0.00058 0.00008 -0.00798 0.00630 0.00369 -0.00133 0.00169 -0.00163 -0.00154 -0.00322 -0.00070 0.00007 -0.00041 0.00155 -0.00449 -0.00021 0.00006 -0.00933 -0.00509 -0.00675 0.00422 0.00738 0.00819 0.00267 -0.00245 -0.00773 -0.00859 -0.00216 0.00263 -0.00222 0.00097 -0.00053 0.00283 -0.00026 0.00454 -0.01405 -0.00730 -0.00373 0.00537 -0.00092 -0.01191 0.01068 0.00885 -0.00674 -0.00181 0.00237 0.00168 -0.00056 -0.00013 0.00105 0.00153 -0.00198 -0.00295 0.00148 -0.00183 0.00318 0.08157 -0.07489 -0.00041 -0.00026 0.00023 0.00016 -0.00219 -1.10762 1.03445 0.67118 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.32926 -0.00051 0.00422 0.00000 -0.00037 -0.00024 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.01265 0.05710 -0.01449 0.00708 -0.07331 -0.04132 0.02758 0.00063 -0.00959 -0.01257 -0.01426 -0.01531 0.02066 0.00018 0.00047 -0.00005 0.00334 -0.00199 -0.00208 -0.00118 -0.00174 0.00023 -0.02460 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9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22400 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8.4727 0.2562 3.3409 -736.6318 -508.9147 -229.6600 -6.3502 10.7776 13.9545 1.5721 3.1874 -10.8224 -192.7176 -178.5807 -123.8509 -3.8979 10.4485 -11.0762 0 0 0 0 0 0 0 0 0 0 0 0 157.903261 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.075091 0.000000 3.116187 3.095537 0.000000 3.770272 3.502312 1.594733 0.000000 4.543419 3.674019 1.722878 2.762576 0.000000 3.293552 4.457386 1.738812 2.925695 2.658800 0.000000 1.872536 1.844648 1.925047 2.962735 2.916912 2.778009 0.000000 2.425165 2.420172 2.520134 3.854661 3.009882 2.956271 1.097671 0.000000 5.259827 3.872130 2.390887 2.919059 1.018225 3.577205 3.567191 3.766163 0.000000 4.900833 4.234696 2.426377 3.694804 1.018583 2.797061 3.308392 3.056607 1.748892 0.000000 2.819248 4.705394 2.403055 3.399455 3.599610 1.022215 2.929040 3.140431 4.514896 3.731739 0.000000 4.297193 5.336662 2.392902 3.360563 2.879740 1.022278 3.739014 3.854443 3.720681 2.901338 1.725351 0.000000 1.6832118 1.1857483 0.8643477 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 9475 LenC2= 1919 LenP2D= 6086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.05D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1486.26652214368 -1485.41127553630 0.855246607372 -1486.39110773132 -0.979832195014 -1486.56933441022 -0.178226678899 -1486.60168412200 -0.032349711782 -1486.61303556771 -0.011351445711 -1486.61337928381 -0.000343716102 -1486.61351905575 -0.000139771935 -1486.61352110570 -0.000002049956 -1486.61352186246 -0.000000756761 -1486.61369321621 -0.000171353744 -1486.61369322691 -0.000000010697 -1486.61369319616 0.000000030746 -1486.61369341392 -0.000000217757 -1486.61369341916 -0.000000005244 -1486.61369341985 -0.000000000685 -1486.61369341987 -0.000000000025 -1486.61369341986 0.000000000016 -1486.61369342 18 1.483177714313e+03 -4.704951772740e+03 1.145922073345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 2818572288 MDV= 2803611281 LenX= 2803611281 LenY= 2803600024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23740189e+00 -3.74174410e-01 -1.93499987e+00 1 2 3 4 5 6 7 8 9 10 11 12 17 17 15 8 7 7 6 1 1 1 1 1 0.017551837 -0.036426932 0.007296048 0.018494310 0.033215587 0.007795300 0.004668353 0.007714021 -0.013780997 -0.003674206 -0.003339700 0.093586057 -0.031727153 0.030062020 -0.030582665 -0.022756799 -0.049460508 -0.024086509 0.008618501 0.005290226 -0.035138970 0.001010499 -0.000867319 -0.003369037 -0.001749274 0.007756764 0.015063987 0.008914600 0.005183944 -0.007904101 0.009278406 -0.005875644 -0.003811216 -0.008629073 0.006747542 -0.005067897 0.093586057 0.023995629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.65976640556 -1486.65978789177 -0.000021486212 -1486.65978479684 0.000003094936 -1486.65978837298 -0.000003576140 -1486.65978850572 -0.000000132747 -1486.65978851103 -0.000000005310 -1486.65978851161 -0.000000000579 -1486.65978851163 -0.000000000013 -1486.65978851164 -0.000000000016 -1486.65978851 9 1.482075264157e+03 -4.644292640262e+03 1.116362019540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 2818572288 MDV= 2803611281 LenX= 2803611281 LenY= 2803600024 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= 5460 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 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 -100.725145 -100.722893 -76.492461 -18.733249 -14.018865 -14.018166 -10.027284 -9.203636 -9.201413 -7.029848 -7.027956 -7.016020 -7.014906 -7.013500 -7.012530 -6.463832 -4.680304 -4.679968 -4.679006 -0.897942 -0.832465 -0.822368 -0.802095 -0.763938 -0.637482 -0.559955 -0.496257 -0.492899 -0.449041 -0.446707 -0.415094 -0.405328 -0.350402 -0.304070 -0.292220 -0.281916 -0.279418 -0.260297 -0.247031 -0.230328 -0.226273 -0.076581 -0.048099 -0.015546 0.027094 0.038431 0.066667 0.079194 0.097780 0.108021 0.136996 0.149907 0.271010 0.272007 0.293469 0.393887 0.395019 0.407487 0.422564 0.449000 0.463805 0.507430 0.517746 0.553932 0.585828 0.603638 0.644290 0.698350 0.705314 0.715161 0.744318 0.766507 0.776443 0.797715 0.845102 0.880260 0.900464 0.930618 0.944493 0.949409 1.003272 1.073849 1.128352 1.218079 1.520685 4.634344 4.655370 4.703283 5.851902 5.862866 5.871551 5.880783 5.896346 5.904538 6.205239 8.596133 8.678212 22.465456 31.388508 31.410939 41.499811 166.561339 217.462672 217.552936 137.017064 137.017033 106.133243 29.119139 22.047609 22.047686 15.957219 21.398504 21.398483 20.479318 20.478745 20.497307 20.498912 20.497796 20.499083 15.606232 14.672543 14.670439 14.675532 2.383979 2.434982 2.324478 1.999078 3.161365 2.266018 2.098427 1.321621 1.433569 1.459974 1.665241 1.839823 2.141144 2.430447 2.263152 2.359751 2.326477 2.469915 1.788832 1.890429 2.154497 2.112545 2.852307 2.507028 2.700798 2.023343 2.116346 1.941414 1.805409 1.400637 1.386604 1.481592 1.781772 1.628701 1.641065 1.492779 2.037701 2.437530 2.480690 2.267804 2.441478 2.191273 2.477038 2.555233 2.433483 3.083375 3.022518 2.821188 3.135109 3.111489 2.801591 2.853105 2.790678 2.812337 2.770529 3.071037 3.236069 3.595341 3.059017 3.100546 3.088410 2.708389 2.992146 3.653940 3.279457 5.011710 11.496942 11.490557 11.538866 16.588353 16.574683 16.529650 16.555758 16.536066 16.569236 25.310009 34.735585 34.768387 57.394490 80.074647 80.078141 105.850103 431.386288 561.672489 561.770644 1.482075264157D+03 PT469.200S Fri Sep 1 23:05:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl P O N N C H H H H H 0.114809 0.136372 1.274667 -0.583566 -0.849284 -0.881344 -0.902092 0.358815 0.337514 0.320095 0.336701 0.337312 0.00000 -14.01817 -10.02728 -9.20364 -9.20141 -7.02985 -7.02796 -7.01602 -7.01491 -7.01350 -7.01253 -6.46383 -4.68030 -4.67997 -4.67901 -0.89794 -0.83246 -0.82237 -0.80210 -0.76394 -0.63748 -0.55996 -0.49626 -0.49290 -0.44904 -0.44671 -0.41509 -0.40533 -0.35040 -0.30407 -0.29222 -0.28192 -0.27942 -0.26030 -0.24703 -0.23033 -0.22627 -0.07658 -0.04810 -0.01555 0.02709 0.03843 0.06667 0.07919 0.09778 0.10802 0.13700 0.14991 0.27101 0.27201 0.29347 0.39389 0.39502 0.40749 0.42256 0.44900 0.46380 0.50743 0.51775 0.55393 0.58583 0.60364 0.64429 0.69835 0.70531 0.71516 0.74432 0.76651 0.77644 0.79771 0.84510 0.88026 0.90046 0.93062 0.94449 0.94941 1.00327 1.07385 1.12835 1.21808 1.52069 4.63434 4.65537 4.70328 5.85190 5.86287 5.87155 5.88078 5.89635 5.90454 6.20524 8.59613 8.67821 22.46546 31.38851 31.41094 41.49981 166.56134 217.46267 217.55294 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 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 -100.72514 -100.72289 -76.49246 -18.73325 -14.01886 -14.01817 -10.02728 -9.20364 -9.20141 -7.02985 -7.02796 -7.01602 -7.01491 -7.01350 -7.01253 -6.46383 -4.68030 -4.67997 -4.67901 -0.89794 -0.83246 -0.82237 -0.80210 -0.76394 -0.63748 -0.55996 -0.49626 -0.49290 -0.44904 -0.44671 -0.41509 -0.40533 -0.35040 -0.30407 -0.29222 -0.28192 -0.27942 -0.26030 -0.24703 -0.23033 -0.22627 -0.07658 -0.04810 -0.01555 0.02709 0.03843 0.06667 0.07919 0.09778 0.10802 0.13700 0.14991 0.27101 0.27201 0.29347 0.39389 0.39502 0.40749 0.42256 0.44900 0.46380 0.50743 0.51775 0.55393 0.58583 0.60364 0.64429 0.69835 0.70531 0.71516 0.74432 0.76651 0.77644 0.79771 0.84510 0.88026 0.90046 0.93062 0.94449 0.94941 1.00327 1.07385 1.12835 1.21808 1.52069 4.63434 4.65537 4.70328 5.85190 5.86287 5.87155 5.88078 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22399 0.97454 1.01183 1.08970 0.92045 1.79795 1.78570 1.80302 0.22803 0.22892 0.22739 0.85795 0.70324 0.92600 0.88632 0.61299 0.95202 0.74386 1.22398 0.97463 1.01150 1.09364 0.91620 1.79671 1.78915 1.80080 0.22798 0.22854 0.22744 0.84430 0.74847 0.89931 0.84217 0.67456 0.89360 0.74219 1.22741 0.95282 1.02936 1.00865 0.27086 1.83024 1.82914 1.83231 0.16585 0.16649 0.16407 0.56397 0.54542 0.60061 0.31663 0.30546 0.10674 1.13274 0.85904 0.96735 1.00535 1.19790 1.18292 0.92855 0.49478 0.48452 0.33585 1.15910 0.83151 0.80234 0.81585 1.15029 1.00677 0.98855 0.54335 0.34837 0.30570 1.15920 0.83136 0.81110 0.83130 0.97489 0.98504 1.15993 0.28999 0.31303 0.57544 1.17464 0.81386 0.71423 0.96591 0.83503 0.70583 0.95975 0.17026 0.12034 0.26399 0.50209 0.15146 0.48133 0.14927 0.48404 0.16792 0.48290 0.16872 0.48433 0.16301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl P O N N C H H H H H 0.026095 0.063164 1.341767 -0.589002 -0.951839 -0.931285 -0.723827 0.346450 0.369400 0.348039 0.348380 0.352659 0.00000 -9.74872950e-01 -3.73358543e-02 -1.91810700e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4779 -0.0949 -4.8753 5.4697 -60.6565 -56.3517 -69.2195 -0.1037 4.8105 -0.6521 1.4194 5.7241 -7.1436 -0.1037 4.8105 -0.6521 -65.1903 5.0632 -20.0586 -29.8054 2.6177 -8.4599 -9.6300 6.9098 -0.4157 0.8268 -882.0154 -511.7155 -262.8391 26.9924 26.7969 2.3931 -14.9884 19.7123 -39.2001 -212.0521 -190.3175 -137.4791 -7.7135 11.2389 -1.9307 0 -1486.6597885 8.804E-9 1.194E-4 1.0553125,4.2557602,-5.3110727,-0.0771151,3.576452,-0.4848394 C01 [X(C1H5Cl2N2O1P1)] -0.974873 -0.0373359 -1.918107 @ -0.000018533 0.000001481 0.000011506 0.000119176 0.000207604 0.000113798 -0.000166096 0.000010634 -0.000278593 0.000051323 0.000060608 0.000248976 -0.000113535 0.000123826 0.000016922 -0.000142979 -0.000076728 0.000126448 -0.000056135 -0.000343716 -0.000163536 0.000092728 0.000054449 0.000015884 0.000024836 -0.000080146 0.000001071 0.000090568 -0.000050116 0.000024028 0.000065398 0.000067405 -0.000075907 0.000053250 0.000024699 -0.000040598 157.903261 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000158772 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(CH5Cl2N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.903261 0 1 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29702.inp" -scrdir="/scratch/" chk=000158772-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158772 1 2 3 4 5 6 7 8 9 10 11 12 35 35 31 16 14 14 12 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 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 (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| 0.000296 0.000126 0.010761 0.004669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.781970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.1955429566 104 224 104 41 41 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 157.903261 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.075091 0.000000 3.116188 3.095537 0.000000 3.770273 3.502312 1.594734 0.000000 4.543420 3.674020 1.722877 2.762576 0.000000 3.293552 4.457385 1.738812 2.925696 2.658799 0.000000 1.872537 1.844648 1.925047 2.962735 2.916912 2.778008 0.000000 2.425165 2.420171 2.520134 3.854662 3.009882 2.956271 1.097671 0.000000 5.259827 3.872130 2.390887 2.919058 1.018225 3.577205 3.567191 3.766163 0.000000 4.900833 4.234696 2.426377 3.694804 1.018582 2.797060 3.308392 3.056607 1.748892 0.000000 2.819248 4.705394 2.403054 3.399455 3.599610 1.022215 2.929040 3.140431 4.514896 3.731739 0.000000 4.297193 5.336662 2.392902 3.360563 2.879739 1.022278 3.739013 3.854443 3.720680 2.901338 1.725350 0.000000 CH5Cl2N2OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 157.903261 AuxInfo=1/0/N:7,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.1,7.4/rA:12ClClP4O1NNCHHHHH/rB:;;s3;s3;s3;s1s2s3;s7;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 1.6832117 1.1857481 0.8643476 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= 2080 NPrTT= 9475 LenC2= 1919 LenP2D= 6086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.05D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1486.31140865574 -1484.87611638022 1.435292275518 -1486.03482594011 -1.158709559892 -1486.63887639050 -0.604050450387 -1486.61928061552 0.019595774981 -1486.61356719415 0.005713421367 -1486.65885173115 -0.045284537003 -1486.65967000625 -0.000818275096 -1486.65971755860 -0.000047552353 -1486.65971838055 -0.000000821947 -1486.65976028932 -0.000041908775 -1486.65976035941 -0.000000070084 -1486.65976034718 0.000000012231 -1486.65976045502 -0.000000107844 -1486.65976045782 -0.000000002798 -1486.65976045822 -0.000000000403 -1486.65976045822 0.000000000002 -1486.65976045823 -0.000000000011 -1486.65976046 18 1.482075227827e+03 -4.644292401339e+03 1.116361870097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888850. IVT= 52646 IEndB= 52646 NGot= 2818572288 MDV= 2803611113 LenX= 2803611113 LenY= 2803599856 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15848117. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.62D-15 2.56D-09 XBig12= 1.16D+02 4.29D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.62D-15 2.56D-09 XBig12= 4.19D+01 1.39D+00. 36 vectors produced by pass 2 Test12= 6.62D-15 2.56D-09 XBig12= 2.49D-01 7.74D-02. 36 vectors produced by pass 3 Test12= 6.62D-15 2.56D-09 XBig12= 3.69D-04 2.43D-03. 29 vectors produced by pass 4 Test12= 6.62D-15 2.56D-09 XBig12= 1.19D-07 5.96D-05. 6 vectors produced by pass 5 Test12= 6.62D-15 2.56D-09 XBig12= 7.99D-12 3.74D-07. 3 vectors produced by pass 6 Test12= 6.62D-15 2.56D-09 XBig12= 1.08D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 182 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.348 -2.360 78.801 -5.482 -2.151 54.342 108.833 -7.745 146.217 -11.973 -10.335 113.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT146.600S Fri Sep 1 23:05:47 2017 -100.72517 -100.72289 -76.49246 -18.73324 -14.01886 -14.01817 -10.02729 -9.20365 -9.20141 -7.02987 -7.02796 -7.01604 -7.01493 -7.01350 -7.01253 -6.46383 -4.68030 -4.67996 -4.67900 -0.89794 -0.83246 -0.82237 -0.80209 -0.76394 -0.63748 -0.55995 -0.49625 -0.49290 -0.44904 -0.44670 -0.41510 -0.40533 -0.35040 -0.30408 -0.29223 -0.28191 -0.27942 -0.26029 -0.24703 -0.23032 -0.22627 -0.07658 -0.04810 -0.01554 0.02710 0.03844 0.06668 0.07920 0.09778 0.10803 0.13700 0.14992 0.27101 0.27200 0.29347 0.39388 0.39507 0.40749 0.42259 0.44901 0.46382 0.50744 0.51776 0.55393 0.58583 0.60363 0.64429 0.69836 0.70533 0.71517 0.74431 0.76650 0.77644 0.79771 0.84511 0.88027 0.90048 0.93063 0.94450 0.94941 1.00328 1.07385 1.12836 1.21808 1.52073 4.63434 4.65539 4.70328 5.85190 5.86287 5.87156 5.88075 5.89633 5.90454 6.20524 8.59612 8.67820 22.46545 31.38851 31.41094 41.49982 166.56134 217.46266 217.55293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl P O N N C H H H H H 0.026148 0.063139 1.341987 -0.589076 -0.951890 -0.931365 -0.723881 0.346454 0.369411 0.348045 0.348377 0.352651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl P O N N C 0.026148 0.063139 1.341987 -0.589076 -0.234434 -0.230337 -0.377427 0.00000 9.56048864e-01 4.01466235e-01 -1.88558300e+00 7.13483038e+01 -2.35999845e+00 7.88013180e+01 -5.48219550e+00 -2.15088735e+00 5.43416885e+01 -13.8973 -9.4720 -0.0030 -0.0013 0.0018 5.1071 44.5547 131.2895 150.9856 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 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 44.5202 131.2874 150.9849 202.8446 227.7835 254.6059 270.3671 306.6923 343.9395 394.1365 435.4391 499.3015 563.8093 584.8662 668.0539 722.8549 774.3064 838.1856 927.8157 985.8773 1065.9047 1153.9479 1166.4318 1551.4425 1576.3059 3125.0840 3506.1172 3544.2935 3644.3921 3697.0362 7.7301 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