Gaussian 09 GINC-KIMIK2019 CBGUSER 000066153 EM64L-G09RevD.01 31-May-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 158.39049999999997 0 1 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19238.inp" -scrdir="/scratch/" chk=000066153.chk nprocshared=4 mem=7GB #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 000066153 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 16 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 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 4 4 5 5 5 7 7 7 6 6 6 5 12 6 7 8 9 10 11 1.7993 1.7925 1.7947 1.4309 0.9725 1.5427 1.5291 1.0976 1.0961 1.0948 1.093 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 5 4 4 4 6 6 7 1 1 1 2 2 3 5 5 5 9 9 10 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 6 7 8 7 8 8 2 3 5 3 5 5 9 10 11 10 11 11 107.6277 109.3526 107.8344 106.7913 115.1067 109.1847 108.2483 108.0556 107.442 109.8879 108.4797 111.944 110.8828 109.9469 111.65 112.254 105.9973 107.7876 108.9425 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 12 12 12 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 8 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 11 -176.0879 58.0797 -58.0673 58.4703 -61.6019 177.102 -179.9924 59.9355 -61.3607 -58.0424 -178.1146 60.5893 -58.6559 58.6983 -178.6324 178.9877 -63.6581 59.0111 56.534 173.8882 -63.4425 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 61 100 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= 1934 LenP2D= 6237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.64D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00503 0.00797 0.04345 0.05372 0.05433 0.05718 0.06460 0.07696 0.09769 0.14007 0.15637 0.15785 0.16532 0.17230 0.18275 0.21425 0.22556 0.26032 0.27650 0.28194 0.30025 0.32521 0.34002 0.34158 0.34522 0.35608 0.38974 0.40573 0.52641 RFO step: Lambda=-6.69942034D-08. 1 2 3 0.00124805 0.00000139 0.00000000 0.00000136 0.00000011 0.00000011 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 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.50349 3.55940 3.52985 2.75495 1.87796 2.94353 2.90748 2.08651 2.08410 2.08744 2.08278 1.90158 1.91821 1.95342 1.81945 1.98635 1.84899 1.92723 1.88971 1.89251 1.93574 1.89702 1.92028 1.92761 1.87991 1.94452 1.95251 1.89655 1.89654 1.89256 1.19309 -1.03193 -3.11511 0.97574 -1.11458 3.07436 -3.10088 1.09198 -1.00226 -0.98011 -3.07044 1.11851 -0.92833 1.15008 -3.01142 -3.11630 -1.03788 1.08380 1.09020 -3.11457 -0.99289 0.00006 -0.00004 -0.00005 -0.00011 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00009 -0.00007 -0.00036 -0.00004 0.00000 0.00001 0.00007 -0.00003 0.00005 -0.00004 0.00038 0.00017 0.00002 0.00017 -0.00011 -0.00025 0.00001 -0.00003 -0.00003 -0.00007 0.00003 0.00002 0.00008 0.00016 -0.00039 0.00024 -0.00010 0.00009 0.00001 -0.00014 -0.00014 -0.00026 -0.00051 -0.00044 -0.00054 -0.00043 -0.00036 -0.00046 -0.00065 -0.00059 -0.00068 -0.00220 -0.00245 -0.00255 -0.00236 -0.00261 -0.00271 -0.00198 -0.00223 -0.00233 0.00031 0.00004 -0.00035 -0.00016 -0.00001 0.00006 0.00005 0.00004 0.00005 0.00000 -0.00001 -0.00025 -0.00011 -0.00008 0.00002 0.00004 0.00011 0.00002 0.00009 0.00002 0.00001 0.00000 -0.00021 0.00009 0.00004 -0.00003 -0.00004 -0.00008 -0.00002 0.00012 -0.00027 -0.00017 -0.00017 0.00031 0.00032 0.00040 0.00014 0.00016 0.00024 0.00027 0.00029 0.00037 -0.00034 -0.00043 -0.00032 -0.00016 -0.00025 -0.00014 -0.00035 -0.00044 -0.00033 0.00034 -0.00006 -0.00042 -0.00051 -0.00005 0.00006 0.00007 0.00011 0.00002 0.00006 -0.00005 0.00013 0.00006 -0.00006 0.00019 -0.00007 -0.00014 0.00003 0.00006 -0.00001 -0.00005 0.00002 -0.00019 0.00017 0.00020 -0.00042 0.00020 -0.00018 0.00008 0.00013 -0.00040 -0.00031 -0.00044 -0.00020 -0.00012 -0.00013 -0.00028 -0.00020 -0.00022 -0.00038 -0.00030 -0.00031 -0.00254 -0.00288 -0.00288 -0.00252 -0.00286 -0.00285 -0.00232 -0.00266 -0.00266 3.50383 3.55934 3.52943 2.75443 1.87791 2.94359 2.90755 2.08662 2.08412 2.08750 2.08273 1.90172 1.91827 1.95336 1.81964 1.98628 1.84885 1.92726 1.88977 1.89250 1.93568 1.89704 1.92009 1.92778 1.88011 1.94410 1.95270 1.89638 1.89662 1.89269 1.19268 -1.03225 -3.11555 0.97554 -1.11470 3.07423 -3.10117 1.09177 -1.00248 -0.98049 -3.07074 1.11819 -0.93087 1.14720 -3.01430 -3.11881 -1.04074 1.08095 1.08788 -3.11724 -0.99555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000024 0.004346 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.454967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 4 5 5 5 7 7 7 6 6 6 5 12 6 7 8 9 10 11 1.854 1.8836 1.8679 1.4579 0.9938 1.5576 1.5386 1.1041 1.1029 1.1046 1.1022 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 4 4 4 6 6 7 1 1 1 2 2 3 5 5 5 9 9 10 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 6 7 8 7 8 8 2 3 5 3 5 5 9 10 11 10 11 11 108.9526 109.9054 111.9227 104.2467 113.8093 105.9392 110.4222 108.2724 108.4329 110.9095 108.6913 110.0238 110.4439 107.7109 111.413 111.8705 108.6646 108.6639 108.4357 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 12 12 12 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 8 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 68.3588 -59.1253 -178.4828 55.906 -63.8607 176.148 -177.6675 62.5658 -57.4255 -56.1564 -175.9231 64.0857 -53.1893 65.8949 -172.5416 -178.5506 -59.4664 62.0972 62.4639 -178.4519 -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 0 158.39049999999997 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; 0.000000 2.906874 0.000000 2.897290 2.910902 0.000000 3.034483 3.109768 4.026619 0.000000 2.739750 2.767672 2.752245 1.430882 0.000000 1.799317 1.792508 1.794687 2.427042 1.542749 0.000000 4.162481 3.250029 3.243373 2.392871 1.529115 2.592330 0.000000 2.899766 3.729092 2.940541 2.039502 1.097601 2.167418 2.143369 0.000000 4.903255 4.237253 4.211126 2.634098 2.164065 3.526045 1.096093 2.451842 0.000000 4.541265 2.897033 3.702018 2.659601 2.184505 2.901948 1.094809 3.068377 1.749701 0.000000 4.530679 3.635461 2.859702 3.362178 2.190608 2.875319 1.093006 2.529077 1.768631 1.780497 0.000000 3.878847 3.997761 4.704268 0.972527 1.958584 3.266840 2.522615 2.259353 2.334275 2.884460 3.530312 0.000000 1.4952593 1.3097426 1.1520912 -9.99311 -9.90629 -9.20729 -9.19975 -9.19630 -7.03354 -7.02615 -7.02278 -7.01877 -7.01869 -7.01124 -7.01102 -7.00783 -7.00748 -0.97291 -0.88311 -0.77533 -0.76942 -0.71361 -0.62615 -0.54006 -0.49786 -0.45967 -0.44307 -0.42330 -0.39872 -0.37140 -0.35391 -0.31005 -0.30811 -0.30558 -0.28798 -0.27689 -0.27313 -0.26186 -0.23798 -0.05895 -0.02948 -0.01927 0.04144 0.10053 0.11315 0.12320 0.14803 0.16332 0.17429 0.18767 0.24749 0.26200 0.31890 0.33066 0.34363 0.35640 0.38588 0.39204 0.41789 0.56073 0.57587 0.60187 0.60875 0.62280 0.66443 0.68328 0.69805 0.71337 0.72583 0.74596 0.77573 0.86021 0.87833 0.90998 0.95602 0.95832 0.99698 1.03889 1.06997 1.11382 1.13321 1.25531 1.65373 5.85555 5.86300 5.87532 5.87767 5.88712 5.89363 5.89462 5.90303 5.90738 8.56799 8.73971 8.75431 22.39927 22.53065 22.60772 41.48321 217.44284 217.63209 217.65027 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 -100.72687 -100.71948 -100.71603 -18.77832 -10.07163 -9.99311 -9.90629 -9.20729 -9.19975 -9.19630 -7.03354 -7.02615 -7.02278 -7.01877 -7.01869 -7.01124 -7.01102 -7.00783 -7.00748 -0.97291 -0.88311 -0.77533 -0.76942 -0.71361 -0.62615 -0.54006 -0.49786 -0.45967 -0.44307 -0.42330 -0.39872 -0.37140 -0.35391 -0.31005 -0.30811 -0.30558 -0.28798 -0.27689 -0.27313 -0.26186 -0.23798 -0.05895 -0.02948 -0.01927 0.04144 0.10053 0.11315 0.12320 0.14803 0.16332 0.17429 0.18767 0.24749 0.26200 0.31890 0.33066 0.34363 0.35640 0.38588 0.39204 0.41789 0.56073 0.57587 0.60187 0.60875 0.62280 0.66443 0.68328 0.69805 0.71337 0.72583 0.74596 0.77573 0.86021 0.87833 0.90998 0.95602 0.95832 0.99698 1.03889 1.06997 1.11382 1.13321 1.25531 1.65373 5.85555 5.86300 5.87532 5.87767 5.88712 5.89363 5.89462 5.90303 5.90738 8.56799 8.73971 8.75431 22.39927 22.53065 22.60772 41.48321 217.44284 217.63209 217.65027 -0.00001 -0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00016 0.00041 -0.11684 0.00000 0.00000 0.00134 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00205 0.01375 -0.00878 0.02804 -0.00412 0.01061 -0.00894 -0.00009 -0.00904 0.00607 -0.00141 0.00304 -0.00200 -0.00033 0.00056 -0.00006 -0.00042 -0.00030 -0.00012 0.00074 0.00030 0.00015 -0.00513 0.00506 0.00705 -0.00056 -0.00089 0.00090 -0.00313 -0.00247 -0.00045 -0.00010 0.00113 -0.00388 -0.00116 0.00428 -0.00847 0.00305 -0.00156 0.00808 0.00293 -0.00163 -0.00340 -0.00099 0.00652 -0.01507 -0.00099 -0.00698 0.00080 0.00201 -0.00153 -0.00023 -0.00005 0.00307 0.00009 -0.00412 -0.00581 -0.00116 0.01761 -0.01457 0.00426 0.00494 -0.00494 -0.00224 -0.00547 -0.00207 -0.00075 0.00015 -0.00031 -0.00188 -0.00356 -0.00129 -0.00045 0.00220 -0.00128 0.05860 -0.06898 -0.06385 -0.00067 0.00020 -0.00032 0.00015 -0.80255 0.94574 0.87095 -0.00001 -0.00003 0.67118 0.00000 0.00001 0.00001 0.00002 0.00047 0.00117 -0.32927 0.00000 0.00000 0.00382 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00009 0.00615 0.04119 -0.02640 0.08430 -0.01241 0.03200 -0.02706 -0.00028 -0.02740 0.01835 -0.00426 0.00925 -0.00609 -0.00099 0.00172 -0.00019 -0.00127 -0.00093 -0.00036 0.00227 0.00089 0.00040 -0.01583 0.01556 0.02178 -0.00152 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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 C 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 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 Cl 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22398 0.97468 1.01098 1.09248 0.90236 1.79733 1.78975 1.80052 0.22749 0.22832 0.22725 0.85806 0.75891 0.89807 0.81553 0.61991 0.86686 0.74386 1.22399 0.97463 1.01109 1.09201 0.90343 1.80323 1.80337 1.78103 0.22682 0.22692 0.22920 0.93472 0.93558 0.64607 0.93501 0.92368 0.45260 0.74386 1.22399 0.97462 1.01110 1.09077 0.90519 1.79865 1.78840 1.80067 0.22742 0.22844 0.22722 0.87387 0.74148 0.90019 0.86062 0.59791 0.86816 1.13229 0.85952 0.94349 0.90480 1.05829 1.12251 1.28264 0.25817 0.36634 0.47625 1.17442 0.81417 0.74595 0.46925 0.82960 0.78801 0.93710 -0.01270 0.03952 0.15425 1.17465 0.81370 0.71185 0.96103 0.90011 0.77966 0.79542 0.21016 0.18390 0.20847 1.17420 0.81432 0.72747 0.67435 0.89228 0.90142 0.94164 0.17177 0.16770 0.21294 0.51722 0.23716 0.51324 0.27465 0.50789 0.23505 0.51037 0.25424 0.49549 0.14768 -3.0891 1.2742 -1.5967 3.7035 -56.8961 -64.5871 -61.9208 -0.0262 2.7094 1.2757 4.2385 -3.4524 -0.7861 -0.0262 2.7094 1.2757 -82.3928 -4.6036 -6.7528 -19.6793 -9.3906 -9.1776 -21.7495 -3.1283 -6.0676 -2.9364 -637.9412 -489.8892 -361.8385 29.2826 19.4895 8.8165 -1.3736 11.4612 1.2604 -182.4501 -176.3225 -146.0688 7.0564 0.9041 2.7726 0 0 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; 0.000000 3.028981 0.000000 3.019319 3.048263 0.000000 3.097055 3.187118 4.129746 0.000000 2.815094 2.825466 2.819210 1.457857 0.000000 1.853966 1.883554 1.867916 2.469394 1.557650 0.000000 4.233261 3.284992 3.226092 2.483433 1.538574 2.593924 0.000000 2.905457 3.779723 2.980459 2.033897 1.104136 2.142428 2.184460 0.000000 4.963268 4.239891 4.219147 2.660581 2.148465 3.520293 1.102857 2.504785 0.000000 4.595040 2.852319 3.604949 2.816304 2.197356 2.864906 1.104625 3.109856 1.793386 0.000000 4.586049 3.739277 2.818537 3.440312 2.201213 2.891132 1.102160 2.531806 1.791375 1.790246 0.000000 3.499876 2.775173 4.439163 0.993774 2.013459 2.711750 2.662720 2.872600 2.921532 2.583257 3.698208 0.000000 1.3858278 1.2707156 1.1067372 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 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= 1929 LenP2D= 6200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.01D-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 -1572.04086453223 -1571.51358781992 0.527276712309 -1572.14631336401 -0.632725544096 -1572.17232054981 -0.026007185796 -1572.19344405618 -0.021123506370 -1572.19448614413 -0.001042087950 -1572.19500558800 -0.000519443867 -1572.19504993928 -0.000044351280 -1572.19507117499 -0.000021235714 -1572.19507382998 -0.000002654989 -1572.19519163737 -0.000117807388 -1572.19519187220 -0.000000234835 -1572.19519185065 0.000000021555 -1572.19519189653 -0.000000045883 -1572.19519189771 -0.000000001184 -1572.19519189784 -0.000000000122 -1572.19519189784 -0.000000000007 -1572.19519189783 0.000000000015 -1572.19519190 18 1.567930438599e+03 -4.857960696582e+03 1.153653515235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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. -1.21535251e+00 5.01327687e-01 -6.28199175e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 8 6 6 6 1 1 1 1 1 0.012146810 -0.025101466 -0.012082270 -0.003213146 0.000312251 0.030401905 0.007897401 0.028253749 -0.013629094 0.013023732 -0.023367948 0.016867902 -0.011203156 0.013821773 -0.004414225 -0.018984925 -0.009587728 -0.004918983 0.003012199 0.009227828 0.002626017 0.010978746 0.005869118 -0.009843712 -0.004672226 -0.001528612 -0.005818508 0.003019739 -0.000921701 0.005987197 0.001677362 0.006757856 -0.001628189 -0.013682537 -0.003735120 -0.003548040 0.030401905 0.012291839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1572.21133732129 -1572.21134869454 -0.000011373252 -1572.21134868451 0.000000010029 -1572.21134872394 -0.000000039427 -1572.21134872525 -0.000000001311 -1572.21134872560 -0.000000000349 -1572.21134872562 -0.000000000022 -1572.21134872562 0.000000000002 -1572.21134873 8 1.567444931113e+03 -4.830396844675e+03 1.140007157104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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 -100.731861 -100.730354 -100.726020 -18.788293 -10.083817 -10.000752 -9.912511 -9.210558 -9.209113 -9.204739 -7.036702 -7.035528 -7.031469 -7.022669 -7.022203 -7.020928 -7.020743 -7.016506 -7.016052 -0.964102 -0.859415 -0.771427 -0.768507 -0.715174 -0.625399 -0.554482 -0.476611 -0.460593 -0.438343 -0.412704 -0.405221 -0.363724 -0.350410 -0.313297 -0.312023 -0.309505 -0.295779 -0.288813 -0.281516 -0.272698 -0.250960 -0.098319 -0.056948 -0.047365 0.039241 0.097905 0.106723 0.114430 0.130340 0.156810 0.174636 0.179919 0.247675 0.256886 0.314936 0.324364 0.328741 0.354419 0.371847 0.380317 0.412577 0.550269 0.577498 0.592413 0.602731 0.622217 0.660018 0.667613 0.683536 0.711657 0.722730 0.729924 0.799971 0.841857 0.867838 0.904599 0.922992 0.941008 0.990732 1.012196 1.058875 1.090894 1.121458 1.264519 1.617703 5.844128 5.847751 5.857477 5.870387 5.887093 5.893031 5.894398 5.897604 5.901353 8.546983 8.695634 8.710593 22.369770 22.515241 22.597519 41.463878 217.419048 217.575867 217.594244 137.016952 137.016930 137.016909 29.118185 15.961466 15.960672 15.956053 21.398269 21.398169 21.398255 20.479087 20.478592 20.478191 20.497408 20.498096 20.497825 20.497955 20.497896 20.498564 2.471758 2.341869 3.150517 3.133858 1.819321 1.832975 2.074622 1.764305 1.607883 1.788209 1.782053 1.601268 1.278388 1.303771 2.160783 2.333555 2.309941 2.297233 2.487880 2.498320 2.612992 2.405491 3.028812 2.654187 2.607725 1.601596 1.172935 1.730074 1.601173 1.710231 1.028261 1.336161 1.441376 1.488983 1.499320 1.885235 1.774057 2.391298 1.963466 1.989081 2.035995 2.200404 3.116220 3.270053 3.303272 2.713817 2.653927 3.011899 3.024084 2.983323 3.161626 3.260105 3.219771 2.971201 2.961183 3.149364 3.409537 3.544172 3.142082 3.388975 2.878384 2.859505 2.770111 2.872464 2.792565 4.943276 16.523927 16.524798 16.548824 16.524182 16.519326 16.535043 16.536302 16.573604 16.539936 34.747932 34.786329 34.796918 57.408899 57.391414 57.382179 105.851083 561.631569 561.804074 561.820494 1.567444931113D+03 PT656.300S 2017-05-31T01:00:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O C C C H H H H H 0.163654 0.152779 0.137433 -0.404299 0.060420 -0.738926 -0.678080 0.245624 0.212116 0.257059 0.235395 0.356827 0.00000 -10.00075 -9.91251 -9.21056 -9.20911 -9.20474 -7.03670 -7.03553 -7.03147 -7.02267 -7.02220 -7.02093 -7.02074 -7.01651 -7.01605 -0.96410 -0.85942 -0.77143 -0.76851 -0.71517 -0.62540 -0.55448 -0.47661 -0.46059 -0.43834 -0.41270 -0.40522 -0.36372 -0.35041 -0.31330 -0.31202 -0.30950 -0.29578 -0.28881 -0.28152 -0.27270 -0.25096 -0.09832 -0.05695 -0.04736 0.03924 0.09791 0.10672 0.11443 0.13034 0.15681 0.17464 0.17992 0.24767 0.25689 0.31494 0.32436 0.32874 0.35442 0.37185 0.38032 0.41258 0.55027 0.57750 0.59241 0.60273 0.62222 0.66002 0.66761 0.68354 0.71166 0.72273 0.72992 0.79997 0.84186 0.86784 0.90460 0.92299 0.94101 0.99073 1.01220 1.05887 1.09089 1.12146 1.26452 1.61770 5.84413 5.84775 5.85748 5.87039 5.88709 5.89303 5.89440 5.89760 5.90135 8.54698 8.69563 8.71059 22.36977 22.51524 22.59752 41.46388 217.41905 217.57587 217.59424 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 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-0.07122 -0.03490 0.04690 -0.01191 -0.02714 0.00836 -0.02746 -0.01474 -0.00743 0.00854 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 Cl 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 C 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 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 Cl 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74387 1.22396 0.97491 1.01101 1.09631 0.90608 1.79693 1.79014 1.79950 0.22768 0.22843 0.22751 0.85067 0.76167 0.88291 0.82119 0.66599 0.86215 0.74387 1.22397 0.97477 1.01138 1.09112 0.91533 1.80262 1.80273 1.78129 0.22731 0.22730 0.22953 0.92156 0.92356 0.64433 0.95439 0.93951 0.52259 0.74387 1.22397 0.97480 1.01137 1.09284 0.91116 1.79832 1.78648 1.80183 0.22766 0.22890 0.22734 0.86681 0.71302 0.91240 0.86803 0.60506 0.91852 1.13238 0.85943 0.95103 0.90821 1.26533 1.09045 1.07585 0.47362 0.35545 0.28311 1.17451 0.81414 0.74885 0.47584 0.80102 0.77512 0.95094 -0.02158 0.03261 0.23133 1.17500 0.81354 0.73114 0.94041 0.86565 0.73696 0.74262 0.16722 0.20375 0.19833 1.17422 0.81436 0.72580 0.68512 0.90308 0.89014 0.92835 0.18803 0.15790 0.19159 0.51078 0.21514 0.50642 0.24429 0.50620 0.26921 0.50586 0.25581 0.48215 0.17281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O C C C H H H H H 0.129074 0.062840 0.087633 -0.394876 0.017224 -0.574617 -0.658605 0.274081 0.249291 0.224588 0.238331 0.345036 0.00000 -6.97748110e-01 5.28076733e-01 1.61425333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7735 1.3422 0.4103 2.2617 -62.7726 -64.0908 -61.6564 -2.3376 -2.6932 -3.1581 0.0673 -1.2509 1.1836 -2.3376 -2.6932 -3.1581 -47.3362 4.0746 -5.1482 -11.8576 2.5886 2.5886 -17.2021 -0.4692 1.2066 6.4726 -667.4183 -521.9242 -383.6463 5.2613 -2.7397 11.2211 -10.7240 7.3930 -3.6310 -195.0189 -177.6469 -156.5956 -10.4067 -10.8707 2.2213 0 -1572.2113487 4.98E-9 3.944E-5 0.0500672,-0.9300195,0.8799523,-1.7379843,-2.0023336,-2.3479454 C01 [X(C3H5Cl3O1)] -0.6977481 0.5280767 0.1614253 @ 0.000040238 -0.000037688 -0.000024161 -0.000018372 0.000024373 -0.000038734 -0.000024646 -0.000037906 0.000019362 0.000041307 0.000102928 0.000020010 -0.000061521 -0.000116773 0.000069374 0.000007813 0.000060848 0.000025354 0.000024689 0.000044258 -0.000046397 0.000013312 0.000006955 -0.000030083 -0.000016708 0.000004778 -0.000001044 -0.000013695 -0.000035499 0.000014335 -0.000002733 -0.000013487 0.000000646 0.000010316 -0.000002787 -0.000008664 158.39049999999997 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000066153 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.39049999999997 0 1 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29677.inp" -scrdir="/scratch/" chk=000066153-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066153 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 16 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 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| 0.000206 0.000069 0.015055 0.005936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.560833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.7334360217 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 0 158.39049999999997 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; 0.000000 3.028981 0.000000 3.019319 3.048263 0.000000 3.097054 3.187118 4.129746 0.000000 2.815093 2.825466 2.819210 1.457856 0.000000 1.853965 1.883554 1.867916 2.469394 1.557650 0.000000 4.233261 3.284991 3.226092 2.483433 1.538574 2.593924 0.000000 2.905457 3.779723 2.980459 2.033897 1.104136 2.142428 2.184460 0.000000 4.963267 4.239891 4.219147 2.660581 2.148465 3.520293 1.102857 2.504785 0.000000 4.595040 2.852319 3.604949 2.816304 2.197357 2.864907 1.104625 3.109856 1.793386 0.000000 4.586048 3.739277 2.818536 3.440312 2.201214 2.891133 1.102161 2.531806 1.791376 1.790247 0.000000 3.499875 2.775174 4.439163 0.993774 2.013459 2.711751 2.662720 2.872600 2.921532 2.583257 3.698208 0.000000 C3H5Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 158.39049999999997 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(4,5,6)/rA:12ClClClOCCCHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s4;/rC:;;;;;;;;;;;; 1.3858278 1.2707158 1.1067373 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= 1929 LenP2D= 6200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.01D-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 -1572.05333499602 -1571.43086981718 0.622465178845 -1572.03828738512 -0.607417567941 -1572.18161334355 -0.143325958431 -1572.19896401438 -0.017350670836 -1572.21000717262 -0.011043158232 -1572.21108257608 -0.001075403468 -1572.21119398801 -0.000111411930 -1572.21121189712 -0.000017909105 -1572.21121299424 -0.000001097124 -1572.21136053755 -0.000147543305 -1572.21136076308 -0.000000225534 -1572.21136073029 0.000000032795 -1572.21136078095 -0.000000050657 -1572.21136078381 -0.000000002864 -1572.21136078405 -0.000000000244 -1572.21136078405 0.000000000002 -1572.21136078406 -0.000000000007 -1572.21136078 18 1.567444851229e+03 -4.830396578741e+03 1.140006930706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15851691. 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= 1.02D+02 2.63D+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= 1.94D+01 5.97D-01. 36 vectors produced by pass 2 Test12= 6.62D-15 2.56D-09 XBig12= 2.23D-01 6.08D-02. 36 vectors produced by pass 3 Test12= 6.62D-15 2.56D-09 XBig12= 2.01D-04 1.97D-03. 29 vectors produced by pass 4 Test12= 6.62D-15 2.56D-09 XBig12= 7.89D-08 3.09D-05. 3 vectors produced by pass 5 Test12= 6.62D-15 2.56D-09 XBig12= 1.05D-11 4.07D-07. 1 vectors produced by pass 6 Test12= 6.62D-15 2.56D-09 XBig12= 8.63D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.414 -0.807 70.351 -5.807 -1.265 62.440 94.329 2.730 131.536 -18.236 -2.199 115.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.300S 2017-05-31T01:01:13.000+02:00 -100.73187 -100.73037 -100.72602 -18.78830 -10.08381 -10.00076 -9.91251 -9.21056 -9.20912 -9.20474 -7.03671 -7.03554 -7.03147 -7.02267 -7.02221 -7.02094 -7.02075 -7.01651 -7.01605 -0.96410 -0.85942 -0.77143 -0.76851 -0.71518 -0.62540 -0.55448 -0.47661 -0.46059 -0.43834 -0.41270 -0.40522 -0.36373 -0.35041 -0.31330 -0.31202 -0.30951 -0.29579 -0.28882 -0.28152 -0.27271 -0.25096 -0.09832 -0.05694 -0.04736 0.03924 0.09790 0.10672 0.11443 0.13033 0.15681 0.17463 0.17992 0.24767 0.25688 0.31492 0.32435 0.32873 0.35441 0.37184 0.38031 0.41256 0.55023 0.57745 0.59238 0.60274 0.62221 0.66000 0.66761 0.68350 0.71160 0.72268 0.72989 0.79996 0.84186 0.86784 0.90460 0.92306 0.94101 0.99074 1.01219 1.05889 1.09089 1.12146 1.26452 1.61770 5.84412 5.84773 5.85746 5.87035 5.88710 5.89300 5.89436 5.89761 5.90133 8.54697 8.69562 8.71059 22.36977 22.51524 22.59752 41.46388 217.41904 217.57586 217.59424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O C C C H H H H H 0.129083 0.062836 0.087608 -0.394866 0.017170 -0.574547 -0.658666 0.274085 0.249314 0.224598 0.238348 0.345038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl O C C C 0.129083 0.062836 0.087608 -0.049828 0.291255 -0.574547 0.053594 0.00000 -7.54875808e-01 4.64001779e-01 8.22118231e-02 6.24143362e+01 -8.06803806e-01 7.03506827e+01 -5.80701508e+00 -1.26545058e+00 6.24397209e+01 -11.2149 -7.9391 0.0029 0.0034 0.0037 12.1843 86.8179 171.1072 185.5873 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 86.7742 171.1039 185.5859 217.5624 246.0013 258.7906 276.9288 340.6972 358.5388 378.3608 460.7765 512.8529 719.8389 737.6208 851.8984 930.2019 1030.8116 1092.2007 1110.9505 1255.8409 1303.6520 1372.8468 1390.6320 1464.6949 1474.0484 3002.3178 3063.0120 3104.3978 3115.0309 3525.1852 3.4970 9.6781 8.2279 1.2406 8.9774 4.9151 9.2132 1.3425 5.3166 4.7590 3.4142 4.1790 4.9931 8.6223 3.4120 2.7709 1.5005 3.0247 2.2507 1.4356 1.2929 1.1489 1.2009 1.0456 1.0497 1.0361 1.0859 1.0991 1.1000 1.0655 0.0155 0.1669 0.1670 0.0346 0.3201 0.1939 0.4163 0.0918 0.4027 0.4014 0.4271 0.6476 1.5244 2.7640 1.4589 1.4126 0.9394 2.1259 1.6367 1.3339 1.2946 1.2758 1.3682 1.3217 1.3438 5.5027 6.0026 6.2411 6.2887 7.8017 3.0695 0.3689 2.4729 3.1599 0.4148 3.0008 0.2897 98.0174 1.2612 48.6869 54.5366 63.0278 129.2210 137.2681 39.0801 32.9372 69.3480 20.0770 36.9130 31.1784 7.5301 21.5302 24.2599 18.1213 9.3610 10.4998 2.9970 14.5812 10.8281 11.0728 17 17 17 8 6 6 6 1 1 1 1 1 -0.04 -0.03 0.05 0.01 0.08 0.02 0.03 -0.02 -0.06 0.08 -0.02 -0.26 0.00 0.05 0.01 0.00 0.01 0.01 -0.07 -0.09 0.24 -0.01 0.28 0.01 -0.01 0.06 0.08 -0.18 -0.43 0.21 -0.07 0.01 0.59 0.02 -0.21 -0.30 0.20 0.03 0.19 0.03 -0.17 0.00 -0.19 -0.02 -0.19 -0.24 0.14 -0.14 -0.01 0.06 0.00 0.00 -0.07 0.01 0.17 0.20 0.14 -0.01 0.13 0.00 0.07 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1572.2113608 3.851E-9 6.908E-5 0.0775469 0.086255 C01 [X(C3H5Cl3O1)] -0.697831 0.5280736 0.1614435 -0.345223 0.2907472 0.1446501 0.2865117 -0.5072388 -0.1908652 0.11919 -0.1852974 -0.2394903 -0.2325901 -0.0083364 0.0624638 -0.0107056 -0.1798032 0.0763927 0.0555628 0.0597968 -0.806085 -0.3239129 -0.2801319 0.0707774 -0.2536631 -0.69646 0.1358795 0.0550244 0.1309605 -0.1869895 -0.7735127 -0.1418817 -0.0461719 -0.1040321 -0.6951473 0.0851526 -0.0307657 0.0968812 -0.1307315 0.5393327 0.1274173 0.0611096 0.1237838 0.3753797 -0.043484 0.0339712 -0.0595515 0.013542 0.7271154 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