Gaussian 09 GINC-KIMIK2035 CBGUSER 000240881 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 255.65919999999983 0 1 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21027.inp" -scrdir="/scratch/" chk=000240881.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240881 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 7 8 12 8 12 22 8 13 7 10 11 18 19 12 13 16 14 20 15 21 23 17 24 17 25 26 27 28 1.7247 1.8241 1.763 1.2124 1.3916 1.4532 1.026 1.3253 1.3989 1.4902 1.4056 1.4056 1.1104 1.1104 1.467 1.368 1.4874 1.3964 1.0908 1.3964 1.0908 1.0968 1.3971 1.0903 1.3971 1.0903 1.1025 1.1025 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 8 8 12 8 7 7 10 2 2 2 6 6 18 2 2 4 12 12 13 6 6 14 6 6 15 3 3 4 5 5 9 10 10 17 11 11 17 9 9 9 26 26 27 1 1 14 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 8 12 22 22 13 10 11 11 6 18 19 18 19 19 4 5 5 13 16 16 14 20 20 15 21 21 4 9 9 9 23 23 17 24 24 17 25 25 26 27 28 27 28 28 14 15 15 103.515 120.4647 121.6888 117.8465 117.7104 120.0969 120.0964 119.8067 103.7937 110.4503 110.4499 113.4697 113.4692 105.3128 115.832 120.0365 124.1315 120.3895 116.1864 123.4241 120.3332 120.1137 119.5531 120.3331 120.1127 119.5541 116.1282 129.6988 114.173 123.1309 113.9901 122.8789 118.7659 120.643 120.5911 118.7659 120.6436 120.5904 111.0634 111.0638 112.8688 106.3085 107.6152 107.6149 119.0028 119.0022 121.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 7 7 12 12 22 22 8 8 22 22 13 13 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 6 6 20 20 6 6 21 21 10 10 24 24 11 11 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 7 7 7 8 8 8 8 8 8 12 12 12 12 8 8 13 13 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 6 18 19 4 5 2 5 2 5 3 9 3 9 2 4 9 23 2 18 19 2 18 19 14 20 14 20 15 21 15 21 3 4 3 4 5 23 5 23 26 27 28 26 27 28 17 24 17 24 17 25 17 25 1 15 1 15 1 14 1 14 179.9843 58.0313 -58.0635 179.9982 -0.0031 179.9994 0.0007 0.0009 -179.9977 179.9989 -0.0009 -0.0026 179.9976 -179.9986 0.0 -0.0006 179.9992 89.9879 -150.0906 -29.9328 -90.0154 29.9062 150.0639 179.8222 -0.2775 -0.1745 179.7257 -179.8219 0.2783 0.1749 -179.725 -179.9994 0.0004 0.0013 -179.999 0.0003 -179.9994 179.9997 -0.0001 59.0633 -59.0226 -179.9796 -120.9361 120.978 0.021 0.0684 -179.974 -179.8324 0.1252 -0.0691 179.9733 179.8313 -0.1264 -179.9465 0.0391 0.0958 -179.9185 179.9469 -0.0388 -0.0954 179.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 168 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7166 LenP2D= 22785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.10D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00858 0.00895 0.00933 0.01207 0.01418 0.01494 0.01567 0.01763 0.01906 0.02038 0.02069 0.02079 0.02109 0.02126 0.02130 0.02132 0.02133 0.02187 0.02296 0.02628 0.04568 0.06355 0.07231 0.07452 0.09442 0.13747 0.14673 0.15244 0.16000 0.16000 0.16000 0.16005 0.16009 0.16011 0.16041 0.16087 0.19651 0.22000 0.22725 0.23219 0.23923 0.24538 0.24778 0.24997 0.25000 0.25000 0.25369 0.25981 0.26565 0.30442 0.31396 0.32555 0.32655 0.33408 0.33421 0.33767 0.34042 0.34140 0.34723 0.34734 0.34777 0.34863 0.35416 0.35787 0.38316 0.41544 0.41724 0.43461 0.43992 0.45045 0.45301 0.46133 0.46619 0.48925 0.51103 0.59254 0.92336 RFO step: Lambda=-3.22262908D-06. 1 2 3 0.00206027 0.00000434 0.00000000 0.00000326 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44631 3.63851 3.44666 2.39320 2.61701 2.71752 1.94025 2.50777 2.63754 2.84657 2.68163 2.68169 2.07795 2.07813 2.77424 2.62482 2.84636 2.66834 2.07105 2.66826 2.07098 2.07015 2.66132 2.06636 2.66139 2.06638 2.08901 2.08902 2.08455 1.72919 2.15464 2.11547 2.01307 2.04033 2.10543 2.10524 2.07251 1.89994 1.84285 1.84494 1.98349 1.98162 1.90070 2.02433 2.11849 2.14037 2.06889 2.05263 2.16167 2.11281 2.08913 2.08124 2.11276 2.08919 2.08124 2.09011 2.21235 1.98068 2.18145 2.00029 2.10144 2.06964 2.11033 2.10321 2.06970 2.11036 2.10312 1.93236 1.93239 1.94386 1.85247 1.90021 1.89988 2.07714 2.07710 2.12894 3.11209 0.97644 -1.03644 3.12990 -0.01290 3.14009 -0.00028 -0.00341 3.13940 -3.13586 -0.00328 0.00755 3.14012 -3.13800 0.00230 -0.00052 3.14016 1.56979 -2.66514 -0.47995 -1.57558 0.47268 2.65787 3.13314 -0.00782 -0.00475 3.13748 -3.13294 0.00769 0.00494 -3.13760 3.13657 0.00475 -0.00660 -3.13841 -0.00318 3.13937 3.14008 -0.00055 1.02479 -1.02487 -3.14144 -2.11846 2.11507 -0.00151 0.00240 -3.13744 -3.13982 0.00352 -0.00279 3.13695 3.13975 -0.00369 -3.13946 -0.00017 0.00039 3.13968 3.13965 0.00036 -0.00010 -3.13939 -0.00021 0.00000 -0.00010 -0.00023 0.00007 0.00022 0.00002 0.00014 0.00007 0.00028 0.00007 0.00007 -0.00004 -0.00003 0.00012 -0.00005 0.00009 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00018 0.00007 0.00018 0.00007 0.00003 0.00003 0.00008 0.00019 0.00013 -0.00009 -0.00004 0.00000 0.00003 0.00003 -0.00006 0.00012 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00012 -0.00011 0.00004 -0.00010 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00014 0.00000 -0.00014 0.00008 -0.00004 -0.00004 0.00012 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00011 -0.00023 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00023 0.00017 -0.00025 0.00015 -0.00005 -0.00006 0.00002 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00024 -0.00019 0.00027 -0.00017 0.00011 0.00007 0.00008 0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00218 0.00018 0.00009 -0.00023 0.00029 0.00003 0.00003 -0.00013 0.00042 -0.00001 -0.00001 0.00011 0.00010 0.00000 0.00018 0.00019 0.00006 0.00002 0.00007 0.00002 0.00001 0.00015 0.00002 0.00014 0.00002 0.00000 0.00000 0.00000 -0.00074 0.00004 0.00012 -0.00016 -0.00032 -0.00002 0.00000 0.00002 0.00021 0.00116 0.00101 -0.00096 -0.00080 -0.00034 0.00008 -0.00036 0.00028 0.00004 -0.00001 -0.00003 -0.00004 0.00008 -0.00004 -0.00003 0.00009 -0.00006 0.00012 0.00012 -0.00022 0.00020 -0.00003 -0.00017 0.00017 -0.00010 -0.00007 0.00016 -0.00009 -0.00007 -0.00005 0.00003 -0.00007 0.00005 0.00003 0.00002 0.00014 0.00014 -0.00028 0.00031 0.00066 0.00006 0.00059 0.00066 -0.00110 -0.00116 -0.00037 -0.00043 -0.00522 0.00337 -0.00591 0.00269 -0.00102 -0.00096 0.00057 0.00133 -0.00012 0.00090 -0.00104 0.00007 0.00109 -0.00084 -0.00036 -0.00002 -0.00055 -0.00020 0.00036 -0.00004 0.00054 0.00015 0.00575 -0.00356 0.00631 -0.00301 0.00185 0.00104 0.00125 0.00045 -0.00030 -0.00035 -0.00035 0.00029 0.00024 0.00024 0.00026 0.00028 -0.00009 -0.00007 -0.00024 -0.00025 0.00015 0.00014 -0.00013 0.00006 -0.00016 0.00004 0.00013 -0.00007 0.00014 -0.00005 -0.00087 0.00143 -0.00076 -0.00052 0.00038 0.00037 0.00000 0.00019 0.00030 0.00029 0.00011 0.00009 -0.00014 -0.00012 0.00028 -0.00038 -0.00007 -0.00012 0.00002 -0.00013 0.00002 -0.00004 0.00017 0.00015 0.00019 0.00014 0.00007 0.00007 0.00020 0.00161 0.00031 -0.00048 0.00018 0.00039 0.00010 0.00007 -0.00017 0.00003 -0.00088 -0.00073 0.00084 0.00066 -0.00016 -0.00014 0.00072 -0.00057 0.00016 -0.00036 0.00020 0.00005 -0.00009 0.00004 0.00003 -0.00009 0.00006 0.00019 0.00003 -0.00020 -0.00007 -0.00013 0.00020 0.00028 -0.00010 -0.00019 0.00030 -0.00011 -0.00020 0.00005 0.00009 0.00010 -0.00007 -0.00010 -0.00009 0.00025 0.00024 -0.00049 -0.00002 -0.00053 0.00036 0.00006 -0.00011 -0.00039 -0.00022 -0.00028 -0.00012 -0.00075 0.00058 -0.00085 0.00048 0.00002 -0.00015 0.00012 0.00026 0.00017 -0.00039 0.00066 0.00006 -0.00050 0.00055 0.00088 0.00032 0.00099 0.00043 -0.00088 -0.00026 -0.00099 -0.00036 0.00086 -0.00057 0.00091 -0.00053 0.00026 0.00012 0.00021 0.00007 0.00007 0.00006 0.00004 0.00012 0.00011 0.00009 -0.00043 -0.00048 0.00013 0.00008 0.00043 0.00045 -0.00019 -0.00017 0.00021 -0.00015 0.00026 -0.00010 -0.00021 0.00015 -0.00023 0.00013 -0.00099 -0.00076 -0.00059 -0.00043 0.00015 0.00066 0.00003 0.00022 0.00017 0.00071 0.00009 0.00009 -0.00003 -0.00002 0.00028 -0.00019 0.00012 -0.00006 0.00004 -0.00007 0.00004 -0.00004 0.00032 0.00017 0.00032 0.00017 0.00007 0.00007 0.00020 0.00087 0.00034 -0.00036 0.00002 0.00007 0.00009 0.00007 -0.00016 0.00024 0.00029 0.00028 -0.00011 -0.00014 -0.00049 -0.00007 0.00036 -0.00029 0.00019 -0.00036 0.00017 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00031 0.00016 -0.00043 0.00012 -0.00015 0.00003 0.00045 -0.00020 -0.00026 0.00047 -0.00020 -0.00027 0.00000 0.00012 0.00003 -0.00001 -0.00007 -0.00007 0.00040 0.00038 -0.00078 0.00029 0.00012 0.00043 0.00065 0.00055 -0.00149 -0.00139 -0.00065 -0.00055 -0.00597 0.00395 -0.00676 0.00316 -0.00100 -0.00111 0.00069 0.00158 0.00005 0.00051 -0.00038 0.00014 0.00059 -0.00029 0.00052 0.00031 0.00044 0.00022 -0.00053 -0.00029 -0.00045 -0.00021 0.00662 -0.00414 0.00722 -0.00353 0.00211 0.00117 0.00146 0.00052 -0.00023 -0.00029 -0.00030 0.00041 0.00035 0.00034 -0.00017 -0.00020 0.00004 0.00001 0.00019 0.00020 -0.00005 -0.00003 0.00008 -0.00009 0.00010 -0.00007 -0.00008 0.00008 -0.00009 0.00007 3.44531 3.63775 3.44607 2.39277 2.61716 2.71817 1.94028 2.50799 2.63771 2.84728 2.68172 2.68177 2.07792 2.07810 2.77452 2.62463 2.84648 2.66828 2.07109 2.66820 2.07102 2.07011 2.66164 2.06653 2.66171 2.06655 2.08908 2.08909 2.08475 1.73006 2.15498 2.11511 2.01309 2.04040 2.10552 2.10531 2.07235 1.90019 1.84314 1.84522 1.98337 1.98148 1.90021 2.02426 2.11885 2.14008 2.06908 2.05227 2.16183 2.11282 2.08913 2.08124 2.11276 2.08918 2.08124 2.09042 2.21250 1.98026 2.18158 2.00013 2.10148 2.07010 2.11014 2.10295 2.07017 2.11016 2.10286 1.93236 1.93251 1.94389 1.85246 1.90013 1.89981 2.07754 2.07748 2.12817 3.11239 0.97656 -1.03602 3.13055 -0.01235 3.13861 -0.00166 -0.00407 3.13885 3.14136 0.00067 0.00079 -3.13991 -3.13900 0.00119 0.00017 -3.14144 1.56984 -2.66463 -0.48032 -1.57544 0.47327 2.65758 3.13366 -0.00751 -0.00431 3.13770 -3.13347 0.00740 0.00450 -3.13781 -3.14000 0.00061 0.00063 3.14124 -0.00108 3.14053 3.14155 -0.00003 1.02456 -1.02515 3.14145 -2.11805 2.11542 -0.00117 0.00223 -3.13764 -3.13978 0.00353 -0.00260 3.13715 3.13971 -0.00373 -3.13938 -0.00026 0.00050 3.13962 3.13956 0.00044 -0.00019 -3.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000090 0.008038 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.222054e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 7 8 12 8 12 22 8 13 7 10 11 18 19 12 13 16 14 20 15 21 23 17 24 17 25 26 27 28 1.8237 1.9254 1.8239 1.2664 1.3849 1.438 1.0267 1.3271 1.3957 1.5063 1.4191 1.4191 1.0996 1.0997 1.4681 1.389 1.5062 1.412 1.096 1.412 1.0959 1.0955 1.4083 1.0935 1.4083 1.0935 1.1055 1.1055 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 8 8 12 8 7 7 10 2 2 2 6 6 18 2 2 4 12 12 13 6 6 14 6 6 15 3 3 4 5 5 9 10 10 17 11 11 17 9 9 9 26 26 27 1 1 14 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 8 12 22 22 13 10 11 11 6 18 19 18 19 19 4 5 5 13 16 16 14 20 20 15 21 21 4 9 9 9 23 23 17 24 24 17 25 25 26 27 28 27 28 28 14 15 15 99.0753 123.4518 121.2076 115.3405 116.9022 120.6323 120.6215 118.7458 108.8588 105.5874 105.7074 113.6454 113.5383 108.9022 115.9855 121.3803 122.6341 118.5384 117.6071 123.8545 121.055 119.6986 119.2464 121.052 119.7016 119.2464 119.7548 126.7581 113.4848 124.9881 114.6081 120.4038 118.5818 120.9132 120.5049 118.5852 120.9146 120.5 110.7161 110.7178 111.375 106.1389 108.8737 108.8554 119.0115 119.0088 121.9795 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 8 7 7 12 12 22 22 8 8 22 22 13 13 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 6 6 20 20 6 6 21 21 10 10 24 24 11 11 25 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.65919999999983 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.671245 0.000000 11.519571 4.940205 0.000000 9.308923 2.680092 2.265736 0.000000 8.871246 2.684023 4.081437 2.400542 0.000000 4.503294 2.616174 7.515566 5.250741 4.388897 0.000000 5.993515 1.824104 6.342525 4.119868 2.920661 1.490225 0.000000 8.381537 1.763045 3.533457 1.391578 1.325320 4.087841 2.817594 0.000000 11.107947 4.525503 2.427791 2.451490 2.433114 6.705856 5.288171 2.762960 0.000000 3.988369 3.396038 8.197486 5.967271 5.231282 1.405602 2.509439 4.887297 7.485939 0.000000 3.988362 3.396344 8.197524 5.967357 5.230986 1.405613 2.509442 4.887273 7.485677 2.432209 0.000000 10.721430 4.056190 1.212416 1.453205 2.876202 6.542938 5.281512 2.469592 1.466987 7.272666 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-0.01755 -0.00070 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97430 1.01005 1.08701 0.92507 1.78462 1.80144 1.80297 0.22821 0.22747 0.22706 0.69931 0.90642 0.92909 0.55419 0.93360 0.94735 0.74105 1.22734 0.97776 1.00739 1.08591 0.81427 1.78964 1.80037 1.80691 0.21166 0.21028 0.20939 0.59556 0.72933 0.81069 0.28431 0.61004 0.80247 1.13242 0.85925 0.97059 0.83179 1.22556 1.12631 1.06579 0.35637 0.29941 0.34485 1.15925 0.83099 0.83557 0.73370 0.97984 1.02162 1.09488 0.07442 0.25297 0.38934 1.15965 0.83044 0.87780 0.72327 1.03276 0.98961 0.93802 0.08549 0.10315 0.24588 1.17433 0.81398 0.75055 0.38655 0.88645 0.83026 0.89378 -0.15065 0.07899 -0.11624 1.17425 0.81409 0.71863 0.85580 0.86626 0.87542 0.94411 0.07189 0.18205 0.31463 1.17437 0.81430 0.77647 0.45946 0.88560 0.86452 0.82349 0.04080 0.16652 0.20443 1.17432 0.81410 0.75631 0.35056 0.92850 0.86615 0.82354 -0.09793 -0.03033 0.14867 1.17438 0.81403 0.75514 0.53319 0.91239 0.81671 0.89291 0.06141 0.23461 0.15354 1.17438 0.81403 0.75514 0.53314 0.91276 0.80988 0.89934 0.06391 0.18619 0.19958 1.17449 0.81392 0.79166 0.21053 0.81263 0.89388 0.81027 0.07116 0.14085 0.15443 1.17443 0.81406 0.76631 0.50161 0.85781 0.91696 0.81038 0.14009 0.20139 0.21442 1.17435 0.81406 0.75330 0.50323 0.91681 0.81544 0.89904 0.04512 0.14859 0.13707 1.17435 0.81406 0.75331 0.50323 0.91614 0.82782 0.88734 0.04176 0.20650 0.08247 1.17415 0.81433 0.72328 0.73388 0.87775 0.93620 0.93644 0.14434 0.21846 0.22944 1.17439 0.81398 0.75594 0.60722 0.79751 0.86437 0.93419 -0.04046 0.17310 0.06663 0.50283 0.19951 0.50284 0.19950 0.51680 0.23467 0.51680 0.23465 0.48309 0.17590 0.51500 0.22905 0.51351 0.22826 0.51351 0.22825 0.50658 0.24782 0.50658 0.24781 0.51237 0.26730 0.8071 -1.9379 -1.1202 2.3794 -130.6820 -113.3034 -108.7153 9.6364 5.7193 -4.0106 -13.1151 4.2635 8.8516 9.6364 5.7193 -4.0106 -151.8459 -28.0908 -7.8089 -33.5742 -85.5608 -45.7240 -19.8380 -9.0228 -4.6102 -10.9393 -11506.4823 -582.8103 -434.6117 193.4337 163.7602 -150.2241 -47.9707 -65.3098 -72.9546 -1967.6628 -1816.6387 -160.4882 -131.6998 5.9729 -48.1795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.65919999999983 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.020031 0.000000 12.062434 5.058304 0.000000 9.749381 2.730895 2.340830 0.000000 9.060392 2.758321 4.156989 2.379296 0.000000 4.641599 2.802011 7.757389 5.419491 4.422817 0.000000 6.147909 1.925415 6.467435 4.168309 2.921524 1.506340 0.000000 8.705440 1.823891 3.618454 1.384863 1.327053 4.206938 2.853354 0.000000 11.410803 4.614782 2.446278 2.430187 2.469949 6.810212 5.334937 2.793007 0.000000 4.104521 3.597056 8.503104 6.192627 5.308807 1.419057 2.541868 5.051183 7.643305 0.000000 4.104508 3.600522 8.479589 6.175560 5.265994 1.419087 2.541758 5.027403 7.599525 2.442227 0.000000 11.124220 4.113702 1.266427 1.438048 2.894378 6.688757 5.330687 2.486241 1.468065 7.476146 7.448726 0.000000 10.446122 4.038349 3.652934 2.706533 1.395727 5.805678 4.300577 2.320615 1.388997 6.666508 6.616399 2.456199 0.000000 2.792933 4.800875 9.786052 7.472342 6.686865 2.464720 3.843952 6.379052 9.023880 1.412025 2.830158 8.799755 8.055682 0.000000 2.792923 4.803533 9.765495 7.458119 6.652592 2.464674 3.843821 6.360083 8.986492 2.830088 1.411985 8.776294 8.013861 2.463259 0.000000 12.884253 6.120760 2.941419 3.813763 3.860589 8.264447 6.773240 4.299231 1.506231 9.089852 9.039695 2.544278 2.555202 10.481305 10.437437 0.000000 1.823708 5.277534 10.335158 8.005556 7.237545 2.817896 4.324217 6.914750 9.598115 2.424844 2.424882 9.356820 8.622683 1.408311 1.408346 11.066652 0.000000 6.663057 2.460522 6.445514 4.252759 2.696684 2.192454 1.099604 2.919270 5.095006 3.438393 2.728638 5.266382 3.976204 4.625156 4.120267 6.466158 4.868838 0.000000 6.661453 2.462317 6.473453 4.276423 2.759944 2.191231 1.099697 2.954089 5.146078 2.728499 3.436243 5.299609 4.039090 4.119658 4.622934 6.520296 4.867277 1.789394 0.000000 4.962469 3.652513 8.230018 6.000450 5.129371 2.180793 2.751176 4.906492 7.357865 1.095952 3.437537 7.215880 6.414553 2.169573 3.926031 8.764502 3.417568 3.763450 2.525838 0.000000 4.962394 3.658673 8.186823 5.969158 5.050267 2.180822 2.751020 4.862907 7.276776 3.437517 1.095914 7.165322 6.321593 3.926063 2.169507 8.671747 3.417566 2.524547 3.761021 4.346658 0.000000 9.676109 2.820678 2.511876 1.026737 3.303473 5.621811 4.562515 2.108438 3.352151 6.318155 6.315392 2.094288 3.733263 7.502851 7.500573 4.625711 8.006024 4.776549 4.785383 6.158859 6.153920 0.000000 10.839742 4.861013 4.585943 3.800151 2.102734 6.228929 4.743377 3.280833 2.160910 7.081189 7.021317 3.462352 1.095476 8.461399 8.410851 2.799286 9.024702 4.298733 4.370475 6.821769 6.710755 4.826787 0.000000 2.921693 5.595223 10.461379 8.190592 7.461463 3.458372 4.725767 7.144386 9.747860 2.185391 3.923592 9.505519 8.801992 1.093472 3.450459 11.189247 2.177708 5.578674 4.829790 2.509297 5.019484 8.187832 9.199709 0.000000 2.921578 5.599405 10.427592 8.167844 7.407279 3.458359 4.725643 7.114606 9.686820 3.923530 2.185377 9.467310 8.734435 3.450429 1.093482 11.116742 2.177696 4.829946 5.576157 5.019460 2.509268 8.184339 9.117580 4.347846 0.000000 13.397830 6.583813 2.919015 4.159955 4.502160 8.822919 7.358474 4.803233 2.160731 9.743621 9.471789 2.829920 3.282730 11.108201 10.868463 1.105455 11.593597 6.971304 7.243721 9.505116 9.002890 4.856956 3.574158 11.868970 11.470645 0.000000 13.420372 6.587150 2.923144 4.161789 4.502080 8.829394 7.355392 4.804771 2.160759 9.529766 9.706620 2.829981 3.281701 10.926220 11.082116 1.105463 11.611355 7.185223 7.012823 9.099746 9.426641 4.859079 3.572121 11.558244 11.817436 1.767329 0.000000 13.123457 6.618157 4.025511 4.597108 4.080423 8.483054 6.977351 4.810099 2.167187 9.315704 9.256982 3.481524 2.685038 10.714222 10.662715 1.103095 11.300131 6.581829 6.643989 8.986011 8.877397 5.498042 2.471146 11.424037 11.338742 1.796601 1.796402 0.000000 1.7049487 0.1093926 0.1069082 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7100 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1505.34792094698 -1505.09204123585 0.255879711128 -1505.56021261271 -0.468171376865 -1505.58178656013 -0.021573947417 -1505.67544728523 -0.093660725095 -1505.70724542826 -0.031798143034 -1505.71104772553 -0.003802297271 -1505.71155957808 -0.000511852547 -1505.71160681060 -0.000047232517 -1505.71160921553 -0.000002404937 -1505.71186621347 -0.000256997934 -1505.71186638058 -0.000000167111 -1505.71186634078 0.000000039800 -1505.71186652402 -0.000000183244 -1505.71186654692 -0.000000022897 -1505.71186654846 -0.000000001545 -1505.71186654861 -0.000000000150 -1505.71186654860 0.000000000015 -1505.71186654856 0.000000000038 -1505.71186655 19 1.501103102091e+03 -6.107229522763e+03 1.820443796189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17549782e-01 -7.62412129e-01 -4.40724524e-01 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 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044195268 0.011325831 0.006111908 0.004587696 0.027092620 0.015507185 -0.059791755 0.044942295 0.026295447 0.003644801 -0.022082716 -0.012729360 -0.002555176 -0.005244915 -0.002960670 0.002364183 -0.008007982 -0.004628770 -0.002726470 -0.026488150 -0.015178148 -0.013915525 -0.000636278 -0.000271956 -0.010779825 0.005425076 0.003168305 -0.002992816 -0.002800713 0.003249962 -0.003078832 0.001341262 -0.004020351 0.057230221 -0.029360054 -0.017325396 0.020235115 -0.002498879 -0.001602232 0.001623356 -0.003235397 0.007242933 0.001504097 0.004626520 -0.006477993 -0.012551023 -0.000697633 -0.000277003 -0.021696699 -0.005484039 -0.002972063 0.000514357 0.004650218 0.005043138 0.000530594 0.006677141 0.001503571 -0.002074661 -0.001873115 0.001796085 -0.002071837 0.000572159 -0.002519356 -0.002680774 0.000023505 0.000045138 -0.002440040 0.001669178 0.000982539 0.001960120 -0.000465218 0.001705875 0.001940854 0.001234499 -0.001263270 -0.001456848 0.002338963 -0.000189237 -0.001431229 0.000988963 0.002116858 0.001912845 -0.004033139 -0.002353139 0.059791755 0.014385896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.72967012560 -1505.72973623040 -0.000066104801 -1505.72973503482 0.000001195577 -1505.72973690547 -0.000001870652 -1505.72973705832 -0.000000152846 -1505.72973709800 -0.000000039684 -1505.72973710476 -0.000000006754 -1505.72973710487 -0.000000000117 -1505.72973710491 -0.000000000033 -1505.72973710491 0.000000000000 -1505.72973710 10 1.500244155288e+03 -6.055668950289e+03 1.795121457570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711754 -88.118437 -18.745647 -14.072811 -14.016875 -10.024159 -10.017835 -9.981133 -9.956866 -9.952765 -9.943705 -9.934804 -9.934578 -9.934546 -9.933523 -9.933502 -9.900621 -9.190756 -7.719652 -7.016518 -7.002834 -7.002404 -5.743093 -5.737590 -5.729118 -0.967275 -0.921608 -0.841963 -0.823564 -0.783789 -0.759760 -0.732166 -0.704536 -0.694242 -0.646208 -0.617389 -0.611455 -0.579086 -0.577242 -0.542854 -0.510333 -0.491087 -0.473847 -0.450223 -0.442584 -0.430014 -0.422908 -0.407146 -0.403735 -0.391451 -0.384075 -0.370562 -0.366821 -0.365669 -0.357873 -0.344750 -0.338936 -0.337623 -0.329889 -0.323071 -0.294780 -0.290843 -0.277262 -0.253775 -0.241432 -0.238310 -0.231035 -0.219241 -0.208521 -0.084554 -0.074756 -0.064042 -0.048597 -0.029724 -0.023470 0.014164 0.059013 0.061499 0.073052 0.088749 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22.285796 22.335618 22.405802 22.484599 22.534750 22.545208 22.581937 22.607245 22.639281 22.660607 22.675219 22.753355 31.438770 31.516031 41.556838 191.659941 217.695121 137.016893 121.095994 29.117552 22.043849 22.045579 15.957086 15.956758 15.956689 15.955261 15.956065 15.955542 15.955142 15.954005 15.955493 15.954674 15.955485 15.956181 21.398099 18.392435 20.479083 20.497504 20.497644 17.451979 17.460780 17.472699 2.252861 2.192586 2.132099 1.809592 2.112985 1.916152 1.852606 1.615459 1.980208 1.764178 1.730352 1.693182 1.446692 1.905278 1.512221 1.660180 1.495052 1.348229 1.251030 1.548756 1.451428 1.190078 1.382527 1.180572 1.747363 1.187981 1.068915 1.340330 1.998649 1.440730 1.414514 1.512734 1.746396 1.392888 1.834553 1.823417 1.425237 2.383372 1.161561 1.913331 1.939285 1.790176 2.363069 1.774806 1.735833 1.747943 1.410740 2.063672 1.857471 2.608923 2.524987 2.102062 1.520187 1.634725 1.320923 1.298913 1.231690 1.193576 1.366065 1.759841 1.358266 1.397574 1.407175 1.313762 1.299612 1.645670 0.882098 1.414826 0.825481 1.725338 1.407562 1.337540 1.506526 1.156328 1.588895 1.264461 1.225626 1.449474 1.263583 1.837415 1.372968 1.522477 1.620236 1.309238 1.267038 1.983006 1.904015 1.888514 2.243109 1.381972 2.116117 2.514337 1.429446 1.998770 1.846172 1.710799 2.035841 2.305802 2.129437 1.760939 2.792899 1.541300 2.189519 1.912373 2.239301 1.863053 2.682275 3.127460 2.584670 2.137108 2.801553 2.685830 2.484879 3.333438 2.239252 2.516270 2.467823 2.124048 2.659663 2.170388 3.082825 2.490940 2.450495 2.686691 2.476695 2.961981 2.609390 2.600013 2.689679 2.688101 2.801670 2.873715 2.778862 2.682021 3.094809 2.885538 2.972973 3.122977 2.953890 2.996949 2.860951 3.070762 3.453469 2.566630 2.738932 2.760794 2.628777 2.708495 2.512112 3.099973 3.000218 2.630545 2.666836 2.796302 3.570888 3.011208 3.865307 5.183491 13.838579 13.877670 13.881089 16.518917 16.515177 16.580637 29.767406 34.856813 57.406120 57.406066 57.402764 57.409300 57.396871 57.407951 57.402306 57.401099 57.385757 57.395277 57.384598 57.381976 80.074859 80.071230 105.843376 495.238952 561.914347 1.500244155288D+03 PT1162.200S 2018-01-22T02:30:39.000+01:00 Mulliken charges: 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 Cl S O N N C C C C C C C C C C C C H H H H H H H H H H H -0.005998 0.285643 -0.212332 -0.372580 0.013932 0.451997 -0.817134 -0.209956 0.266115 -0.348296 -0.348347 0.126159 -0.397440 -0.207015 -0.206981 -0.788277 -0.146864 0.297660 0.297662 0.248533 0.248552 0.341010 0.255945 0.258233 0.258239 0.245601 0.245608 0.220332 0.00000 -10.02416 -10.01783 -9.98113 -9.95687 -9.95277 -9.94370 -9.93480 -9.93458 -9.93455 -9.93352 -9.93350 -9.90062 -9.19076 -7.71965 -7.01652 -7.00283 -7.00240 -5.74309 -5.73759 -5.72912 -0.96728 -0.92161 -0.84196 -0.82356 -0.78379 -0.75976 -0.73217 -0.70454 -0.69424 -0.64621 -0.61739 -0.61146 -0.57909 -0.57724 -0.54285 -0.51033 -0.49109 -0.47385 -0.45022 -0.44258 -0.43001 -0.42291 -0.40715 -0.40373 -0.39145 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1.11620 1.14421 1.18604 1.22757 1.25941 1.29865 1.31276 1.34398 1.43343 1.45867 1.69718 5.10593 5.12242 5.21581 5.86624 5.89712 5.90149 7.40585 8.79438 22.28580 22.33562 22.40580 22.48460 22.53475 22.54521 22.58194 22.60725 22.63928 22.66061 22.67522 22.75335 31.43877 31.51603 41.55684 191.65994 217.69512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71175 -88.11844 -18.74565 -14.07281 -14.01688 -10.02416 -10.01783 -9.98113 -9.95687 -9.95277 -9.94370 -9.93480 -9.93458 -9.93455 -9.93352 -9.93350 -9.90062 -9.19076 -7.71965 -7.01652 -7.00283 -7.00240 -5.74309 -5.73759 -5.72912 -0.96728 -0.92161 -0.84196 -0.82356 -0.78379 -0.75976 -0.73217 -0.70454 -0.69424 -0.64621 -0.61739 -0.61146 -0.57909 -0.57724 -0.54285 -0.51033 -0.49109 -0.47385 -0.45022 -0.44258 -0.43001 -0.42291 -0.40715 -0.40373 -0.39145 -0.38407 -0.37056 -0.36682 -0.36567 -0.35787 -0.34475 -0.33894 -0.33762 -0.32989 -0.32307 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0.00622 -0.11551 -0.00842 0.00003 0.09255 -0.00269 -0.03060 -0.00606 0.02399 -0.01566 -0.00075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97461 1.01039 1.08849 0.92828 1.78248 1.80197 1.80304 0.22887 0.22776 0.22737 0.66556 0.90921 0.92609 0.57539 0.96354 0.96934 0.74108 1.22728 0.97854 1.00717 1.08802 0.84495 1.78828 1.79947 1.80679 0.21226 0.21085 0.20979 0.57200 0.71128 0.80373 0.30545 0.63714 0.82739 1.13253 0.85917 0.97429 0.85662 1.16840 1.13199 1.07350 0.34870 0.33696 0.36938 1.15923 0.83101 0.83555 0.72696 0.97918 1.03148 1.09377 0.04169 0.26363 0.38362 1.15966 0.83042 0.87908 0.72823 1.04049 0.98346 0.93312 0.10055 0.08884 0.23220 1.17437 0.81402 0.75129 0.39899 0.88437 0.81928 0.88634 -0.17430 0.09375 -0.12994 1.17435 0.81407 0.72137 0.86242 0.86036 0.84202 0.93749 0.07512 0.19043 0.30775 1.17442 0.81433 0.77093 0.48328 0.86308 0.86099 0.82118 0.04290 0.16182 0.20121 1.17437 0.81411 0.75727 0.37177 0.92149 0.85866 0.81136 -0.09620 -0.02334 0.14334 1.17441 0.81405 0.75528 0.55004 0.91016 0.80539 0.88942 0.06538 0.23580 0.15940 1.17441 0.81404 0.75526 0.55113 0.91130 0.79791 0.89553 0.07314 0.19727 0.19119 1.17453 0.81398 0.78881 0.23913 0.80710 0.88122 0.80431 0.07118 0.14654 0.16522 1.17443 0.81408 0.76638 0.50250 0.85717 0.91105 0.81155 0.13151 0.20852 0.22018 1.17438 0.81409 0.75432 0.51690 0.91516 0.80632 0.89475 0.03682 0.16693 0.12662 1.17438 0.81409 0.75440 0.51654 0.91281 0.81609 0.88733 0.02660 0.20681 0.09653 1.17418 0.81435 0.72363 0.73434 0.87112 0.93062 0.93400 0.14524 0.21234 0.22652 1.17452 0.81399 0.75276 0.64428 0.75293 0.85054 0.92401 -0.03404 0.17714 0.04471 0.50642 0.19205 0.50709 0.19388 0.51417 0.24005 0.51415 0.24008 0.48324 0.17338 0.51582 0.23196 0.51104 0.22972 0.51103 0.22973 0.50473 0.24776 0.50476 0.24788 0.50994 0.27621 Mulliken charges: 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 Cl S O N N C C C C C C C C C C C C H H H H H H H H H H H -0.050262 0.228536 -0.251535 -0.346109 0.023961 0.481822 -0.785375 -0.194132 0.267155 -0.359329 -0.361189 0.107965 -0.397370 -0.206288 -0.205580 -0.766317 -0.100844 0.301531 0.299035 0.245781 0.245765 0.343377 0.252226 0.259230 0.259231 0.247511 0.247357 0.213846 0.00000 3.76763029e-01 -8.06240834e-01 -4.50667812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9576 -2.0493 -1.1455 2.5355 -137.2780 -113.8443 -108.6964 10.4362 6.7298 -4.1064 -17.3384 6.0952 11.2432 10.4362 6.7298 -4.1064 -152.3870 -28.0508 -9.1317 -37.0615 -93.2207 -49.5094 -20.1494 -9.0015 -3.4937 -13.1396 -12551.9558 -566.7144 -443.9408 319.2050 276.7369 -81.1500 -43.9885 -8.9056 -72.7667 -2081.1605 -1919.4168 -157.2330 -139.4167 25.2892 -23.8689 0 -1505.7297371 4.777E-9 2.138E-4 -12.8907067,4.5316664,8.3590403,7.7590821,5.0034054,-3.0529862 C01 [X(C12H11Cl1N2O1S1)] 0.376763 -0.8062408 -0.4506678 @ -0.000206756 -0.000038177 -0.000015947 -0.000172380 -0.000091022 -0.000050705 0.000112465 -0.000426482 0.000316017 0.000084720 -0.000291982 0.000175652 -0.000036004 -0.000129103 -0.000076563 0.000143426 -0.000030444 -0.000014452 -0.000219905 0.000065015 0.000025669 0.000336230 0.000138992 0.000189037 0.000187741 -0.000414238 0.000244760 0.000087063 -0.000028278 0.000066874 0.000086405 0.000039575 -0.000064098 -0.000438769 0.001026097 -0.000854031 -0.000090239 0.000080326 0.000025921 -0.000303929 -0.000023585 -0.000060976 -0.000307460 -0.000075963 0.000021537 -0.000066968 0.000065079 0.000065656 0.000726259 0.000133353 0.000064435 0.000008083 -0.000022776 0.000037374 0.000006017 0.000021958 -0.000026587 -0.000010722 -0.000013789 0.000015843 -0.000009552 -0.000003681 -0.000021478 0.000025982 0.000025008 -0.000020507 0.000005982 0.000025660 -0.000016655 0.000043646 -0.000013872 0.000058022 0.000043728 0.000031184 -0.000045296 -0.000004487 0.000026178 -0.000017178 -0.000031540 -0.000005457 0.000014935 0.000000965 -0.000069577 -0.000037255 255.65919999999983 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240881 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.65919999999983 0 1 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21517.inp" -scrdir="/scratch/" chk=000240881-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 000240881 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001069 0.000217 0.085958 0.032671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.223323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.5736477037 208 476 208 69 69 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.65919999999983 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.020031 0.000000 12.062433 5.058303 0.000000 9.749381 2.730895 2.340829 0.000000 9.060393 2.758321 4.156989 2.379295 0.000000 4.641599 2.802011 7.757389 5.419491 4.422817 0.000000 6.147909 1.925414 6.467434 4.168309 2.921525 1.506340 0.000000 8.705440 1.823892 3.618454 1.384863 1.327053 4.206939 2.853354 0.000000 11.410803 4.614782 2.446278 2.430187 2.469948 6.810212 5.334937 2.793007 0.000000 4.104521 3.597056 8.503103 6.192627 5.308807 1.419057 2.541868 5.051183 7.643304 0.000000 4.104508 3.600521 8.479589 6.175560 5.265995 1.419087 2.541758 5.027403 7.599524 2.442227 0.000000 11.124220 4.113702 1.266427 1.438048 2.894377 6.688756 5.330686 2.486241 1.468065 7.476145 7.448725 0.000000 10.446121 4.038348 3.652934 2.706532 1.395727 5.805678 4.300577 2.320614 1.388997 6.666507 6.616399 2.456198 0.000000 2.792933 4.800874 9.786052 7.472342 6.686865 2.464720 3.843952 6.379052 9.023880 1.412025 2.830158 8.799755 8.055682 0.000000 2.792923 4.803533 9.765495 7.458119 6.652592 2.464673 3.843821 6.360082 8.986491 2.830088 1.411985 8.776293 8.013861 2.463258 0.000000 12.884253 6.120761 2.941419 3.813763 3.860589 8.264448 6.773241 4.299232 1.506231 9.089852 9.039695 2.544278 2.555203 10.481305 10.437437 0.000000 1.823708 5.277533 10.335158 8.005556 7.237545 2.817896 4.324217 6.914749 9.598114 2.424845 2.424882 9.356819 8.622683 1.408310 1.408345 11.066652 0.000000 6.663057 2.460521 6.445514 4.252759 2.696684 2.192454 1.099604 2.919270 5.095006 3.438393 2.728638 5.266381 3.976203 4.625156 4.120267 6.466158 4.868838 0.000000 6.661453 2.462316 6.473453 4.276423 2.759944 2.191231 1.099696 2.954089 5.146077 2.728498 3.436243 5.299608 4.039090 4.119658 4.622933 6.520296 4.867277 1.789394 0.000000 4.962469 3.652513 8.230018 6.000450 5.129371 2.180793 2.751176 4.906492 7.357864 1.095951 3.437537 7.215879 6.414552 2.169573 3.926030 8.764502 3.417568 3.763450 2.525838 0.000000 4.962394 3.658673 8.186823 5.969159 5.050268 2.180822 2.751021 4.862908 7.276776 3.437518 1.095914 7.165322 6.321593 3.926063 2.169506 8.671748 3.417566 2.524548 3.761021 4.346658 0.000000 9.676108 2.820678 2.511876 1.026737 3.303472 5.621811 4.562515 2.108438 3.352152 6.318155 6.315392 2.094289 3.733263 7.502850 7.500573 4.625712 8.006023 4.776549 4.785383 6.158859 6.153920 0.000000 10.839743 4.861013 4.585942 3.800151 2.102734 6.228930 4.743377 3.280833 2.160909 7.081189 7.021318 3.462351 1.095476 8.461400 8.410851 2.799286 9.024702 4.298733 4.370475 6.821770 6.710756 4.826787 0.000000 2.921694 5.595223 10.461378 8.190592 7.461463 3.458371 4.725767 7.144385 9.747860 2.185391 3.923592 9.505518 8.801991 1.093473 3.450459 11.189247 2.177708 5.578674 4.829790 2.509297 5.019484 8.187831 9.199709 0.000000 2.921578 5.599405 10.427592 8.167845 7.407280 3.458360 4.725644 7.114606 9.686820 3.923531 2.185378 9.467310 8.734435 3.450429 1.093482 11.116742 2.177696 4.829947 5.576157 5.019460 2.509267 8.184339 9.117580 4.347847 0.000000 13.397830 6.583813 2.919016 4.159955 4.502160 8.822919 7.358474 4.803233 2.160731 9.743621 9.471788 2.829920 3.282730 11.108201 10.868463 1.105455 11.593597 6.971303 7.243721 9.505117 9.002891 4.856956 3.574158 11.868969 11.470645 0.000000 13.420373 6.587150 2.923144 4.161789 4.502080 8.829394 7.355393 4.804771 2.160760 9.529766 9.706620 2.829981 3.281702 10.926220 11.082116 1.105463 11.611355 7.185223 7.012823 9.099746 9.426642 4.859080 3.572121 11.558244 11.817437 1.767330 0.000000 13.123457 6.618157 4.025511 4.597108 4.080423 8.483054 6.977351 4.810099 2.167187 9.315704 9.256981 3.481524 2.685039 10.714222 10.662715 1.103096 11.300130 6.581828 6.643989 8.986011 8.877398 5.498043 2.471146 11.424037 11.338742 1.796601 1.796403 0.000000 C12H11ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.65919999999983 AuxInfo=1/0/N:16,10,11,14,15,13,7,9,6,17,12,8,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:28ClSO1NN2C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s6;s2s4s5;;s6;s6;s3s4s9;s5s9;s10;s11;s9;s1s14s15;s7;s7;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7049491 0.1093926 0.1069082 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= 8778 NPrTT= 43753 LenC2= 7100 LenP2D= 22497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1505.37281434643 -1504.53198965543 0.840824691002 -1505.29778430290 -0.765794647470 -1505.66798117860 -0.370196875704 -1505.64682725786 0.021153920743 -1505.72240623640 -0.075578978535 -1505.72938265839 -0.006976421997 -1505.72958154711 -0.000198888712 -1505.72978009084 -0.000198543732 -1505.72978351606 -0.000003425218 -1505.72972406083 0.000059455227 -1505.72972402416 0.000000036668 -1505.72972421859 -0.000000194426 -1505.72972442149 -0.000000202906 -1505.72972446463 -0.000000043139 -1505.72972446661 -0.000000001975 -1505.72972446673 -0.000000000120 -1505.72972446675 -0.000000000022 -1505.72972446675 -0.000000000004 -1505.72972447 19 1.500244357251e+03 -6.055669674598e+03 1.795121945176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810835. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 6.60D+02 1.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 1.88D+02 2.96D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 9.50D-01 1.33D-01. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 8.23D-04 3.78D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 2.65D-07 5.13D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 3.06D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 4.85D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.18D-15 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.995 6.415 126.519 0.289 0.601 114.899 531.116 -9.445 270.952 1.413 0.902 220.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.400S 2018-01-22T02:36:51.000+01:00 -100.71174 -88.11843 -18.74565 -14.07281 -14.01687 -10.02416 -10.01784 -9.98113 -9.95686 -9.95276 -9.94370 -9.93481 -9.93458 -9.93454 -9.93352 -9.93350 -9.90062 -9.19074 -7.71964 -7.01650 -7.00282 -7.00239 -5.74308 -5.73758 -5.72911 -0.96728 -0.92161 -0.84196 -0.82356 -0.78378 -0.75976 -0.73216 -0.70453 -0.69424 -0.64621 -0.61739 -0.61146 -0.57908 -0.57724 -0.54285 -0.51033 -0.49109 -0.47384 -0.45022 -0.44258 -0.43001 -0.42291 -0.40714 -0.40373 -0.39145 -0.38407 -0.37056 -0.36682 -0.36567 -0.35787 -0.34475 -0.33894 -0.33762 -0.32989 -0.32306 -0.29478 -0.29084 -0.27726 -0.25377 -0.24143 -0.23830 -0.23103 -0.21924 -0.20852 -0.08456 -0.07475 -0.06404 -0.04860 -0.02973 -0.02347 0.01417 0.05900 0.06150 0.07305 0.08875 0.09452 0.10640 0.11385 0.13033 0.13168 0.13926 0.14519 0.14905 0.15007 0.15237 0.16545 0.17133 0.17635 0.19308 0.20870 0.22016 0.22426 0.23797 0.23939 0.24786 0.26498 0.26654 0.27197 0.28024 0.28606 0.28977 0.30217 0.30495 0.31261 0.32098 0.32379 0.33831 0.33982 0.34439 0.34942 0.35234 0.35373 0.37006 0.37159 0.37691 0.38851 0.39780 0.40553 0.41335 0.41444 0.42801 0.43782 0.44281 0.47004 0.47310 0.48593 0.50326 0.50845 0.52312 0.55216 0.55692 0.56239 0.59169 0.59736 0.61949 0.62257 0.62487 0.63063 0.64647 0.65338 0.68485 0.68876 0.70936 0.73033 0.73491 0.77629 0.78010 0.78209 0.79801 0.81740 0.83573 0.85313 0.88693 0.89044 0.91358 0.93095 0.93585 0.94146 0.96211 0.99914 1.01225 1.01926 1.05507 1.05965 1.06553 1.07357 1.10606 1.11619 1.14423 1.18603 1.22756 1.25938 1.29866 1.31277 1.34395 1.43342 1.45863 1.69720 5.10595 5.12245 5.21581 5.86626 5.89712 5.90149 7.40586 8.79441 22.28580 22.33562 22.40580 22.48460 22.53475 22.54521 22.58194 22.60725 22.63929 22.66061 22.67522 22.75336 31.43877 31.51604 41.55683 191.65995 217.69514 1-A. Mulliken charges: 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 Cl S O N N C C C C C C C C C C C C H H H H H H H H H H H -0.050245 0.228452 -0.251543 -0.346053 0.023988 0.481923 -0.785385 -0.194119 0.267136 -0.359338 -0.361274 0.107959 -0.397372 -0.206259 -0.205591 -0.766315 -0.100876 0.301516 0.299017 0.245813 0.245777 0.343372 0.252249 0.259214 0.259233 0.247514 0.247363 0.213844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N N C C C C C C C C C C C C -0.050245 0.228452 -0.251543 -0.002681 0.023988 0.481923 -0.184852 -0.194119 0.267136 -0.113525 -0.115497 0.107959 -0.145123 0.052956 0.053642 -0.057594 -0.100876 0.00000 3.62415752e-01 -9.28038681e-01 4.92132979e-02 3.25995127e+02 6.41505842e+00 1.26518963e+02 2.89488010e-01 6.01487105e-01 1.14899252e+02 -7.2791 -3.0271 0.0004 0.0016 0.0017 1.9689 10.1510 24.6956 33.8854 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 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 -3.4858 24.6682 33.8833 50.5269 93.0502 97.1754 133.1757 139.7456 161.4392 228.1930 232.9455 273.1902 312.3674 322.1837 349.4222 365.4623 398.6180 401.7116 407.9658 489.6363 494.0457 546.8684 625.9726 629.1525 632.4374 638.5086 641.3442 718.1635 724.9245 731.2044 766.1801 803.1959 830.1124 841.9382 889.0394 901.4860 919.3480 954.1305 967.2609 1001.0937 1004.9421 1047.6462 1071.8931 1073.0562 1093.8351 1125.0270 1130.4771 1185.1454 1218.5994 1226.4764 1249.4134 1262.2103 1297.0907 1354.2708 1378.4072 1396.0436 1402.2885 1413.6689 1446.0060 1450.2878 1465.0480 1478.4140 1505.0150 1568.5053 1586.7092 1600.6941 1638.1426 2985.6048 3059.6992 3064.6079 3097.9652 3136.1958 3138.9417 3140.0811 3141.1676 3173.5748 3176.6361 3488.4849 6.7160 4.3528 9.9877 5.8821 7.6946 3.5081 1.1447 9.1374 6.8114 6.5698 4.3847 3.7193 4.3116 7.6071 2.6821 10.8116 2.8570 8.6715 2.8714 5.1886 4.1359 7.2236 6.8319 6.6129 6.8237 6.1093 5.5747 1.7137 4.1363 4.2036 2.9076 3.9917 1.2470 1.7500 1.5288 5.2114 1.3748 1.3580 1.3752 4.1592 1.6507 1.5065 3.0145 4.2615 1.2705 4.2490 1.0971 1.1192 2.2340 3.5236 1.4587 2.2877 1.2678 1.8389 7.4246 2.8597 1.3846 2.2008 1.1176 1.0438 1.0979 2.4955 5.0879 5.1779 7.4208 6.2495 6.6841 1.0365 1.0582 1.0969 1.1004 1.1021 1.0968 1.0902 1.0928 1.0953 1.0963 1.0778 0.0000 0.0016 0.0068 0.0088 0.0393 0.0195 0.0120 0.1051 0.1046 0.2016 0.1402 0.1635 0.2479 0.4652 0.1929 0.8508 0.2675 0.8245 0.2816 0.7329 0.5948 1.2728 1.5772 1.5422 1.6081 1.4675 1.3510 0.5207 1.2807 1.3242 1.0056 1.5172 0.5063 0.7309 0.7119 2.4953 0.6846 0.7284 0.7581 2.4559 0.9822 0.9742 2.0407 2.8911 0.8956 3.1685 0.8261 0.9262 1.9545 3.1228 1.3416 2.1474 1.2567 1.9871 8.3115 3.2838 1.6041 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