Gaussian 09 GINC-KIMIK2080 CBGUSER 000292127 EM64L-G09RevD.01 10-Apr-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 274.62630959999984 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25560.inp" -scrdir="/scratch/" chk=000292127.chk nprocshared=4 mem=3GB #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 000292127 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 35 32 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 26 17 17 17 15 9 15 21 9 10 18 19 20 11 12 13 22 14 23 16 24 16 25 17 1.7225 1.8306 1.3509 1.3399 1.3335 1.3409 1.2096 1.4851 1.3811 1.0187 1.5348 1.4971 1.1236 1.1219 1.1145 1.4061 1.4053 1.3962 1.0915 1.3962 1.0904 1.3972 1.0911 1.3972 1.0907 1.5633 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 8 9 9 15 2 2 2 9 9 10 7 7 7 8 8 19 8 8 11 10 10 13 10 10 14 11 11 16 12 12 16 6 6 7 1 1 13 3 3 3 4 4 5 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 26 15 21 21 9 10 18 10 18 18 8 19 20 19 20 20 11 12 12 13 22 22 14 23 23 16 24 24 16 25 25 7 17 17 13 14 14 4 5 15 5 15 15 99.7123 120.3354 116.3946 122.6525 107.5138 108.5345 105.6064 115.2886 108.749 110.6635 110.5278 109.3919 108.3048 110.136 111.9725 106.3888 119.1403 121.403 119.4512 120.5465 120.1335 119.3189 120.5447 120.3937 119.0615 118.8361 120.6044 120.5595 118.8555 120.637 120.5074 125.0312 120.1208 114.8251 119.1448 119.0893 121.7659 105.0752 104.6384 114.6993 105.0134 112.1942 114.2582 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 26 26 26 15 15 15 21 21 21 9 9 21 21 2 2 2 10 10 10 18 18 18 2 2 9 9 18 18 8 8 12 12 8 8 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 7 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 8 8 8 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 9 10 18 8 19 20 8 19 20 6 17 6 17 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 13 22 13 22 14 23 14 23 16 24 16 24 16 25 16 25 1 14 1 14 1 13 1 13 3 4 5 3 4 5 -94.6935 30.6337 149.3242 106.8515 -14.5814 -130.1448 -64.3766 174.1905 58.627 4.355 -177.3946 175.0178 -6.7318 -177.7694 -56.7778 61.3862 61.0494 -177.959 -59.795 -63.8767 57.115 175.2789 97.3761 -81.7607 -141.9976 38.8656 -18.0721 162.7911 -179.1882 0.4364 -0.0342 179.5903 179.2537 -0.6136 0.1194 -179.7478 -0.0713 179.8942 -179.6989 0.2666 -0.0962 179.991 179.7728 -0.14 -179.8996 0.0957 0.1348 -179.8698 179.983 -0.0124 -0.1041 179.9006 119.6517 -0.1386 -119.5264 -58.692 -178.4823 62.1298 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-06 137 156 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7037 LenP2D= 22631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00108 0.00277 0.00449 0.00605 0.01059 0.01556 0.02034 0.02067 0.02079 0.02109 0.02117 0.02129 0.02131 0.02133 0.02141 0.03449 0.04467 0.04703 0.05236 0.05497 0.08278 0.09094 0.09404 0.10730 0.13030 0.15282 0.15986 0.15990 0.16001 0.16015 0.16158 0.17918 0.18494 0.20328 0.21409 0.21908 0.21993 0.23090 0.23151 0.24292 0.24489 0.24968 0.25043 0.25214 0.25553 0.26546 0.27556 0.29376 0.30065 0.31304 0.31666 0.32243 0.33226 0.33819 0.34640 0.34677 0.34721 0.34875 0.35437 0.36542 0.41648 0.42088 0.44658 0.45436 0.45574 0.46080 0.46686 0.48426 0.50533 0.55217 0.97479 RFO step: Lambda=-1.64418976D-08. 1 2 0.00073436 0.00000039 0.00000030 0.00000003 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 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 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 3.43998 3.63247 2.61970 2.65144 2.65154 2.70159 2.37785 2.78520 2.59364 1.93433 2.92799 2.86912 2.08546 2.08217 2.08714 2.68005 2.68519 2.66803 2.07110 2.66781 2.07312 2.66096 2.06657 2.66207 2.06697 2.94198 1.66430 2.11724 2.08068 2.08237 1.89618 1.95400 1.77990 2.00470 1.89572 1.91923 1.95193 1.88302 1.90138 1.90280 1.93710 1.88566 2.09603 2.12117 2.06598 2.11661 2.08756 2.07900 2.11538 2.10255 2.06516 2.07278 2.10834 2.10207 2.07273 2.10931 2.10115 2.20835 2.09195 1.98284 2.08101 2.07929 2.12288 1.87993 1.86294 1.94474 1.86228 1.94363 1.96529 -1.33938 0.89304 2.94395 1.72700 -0.36546 -2.40844 -1.33227 2.85845 0.81547 0.02549 -3.12492 3.08468 -0.06572 -3.06263 -0.98181 1.09320 1.01717 3.09799 -1.11018 -1.13978 0.94104 3.01605 1.73051 -1.40961 -2.37941 0.76365 -0.23503 2.90804 -3.13688 -0.00035 0.00328 3.13982 3.13620 0.00940 -0.00394 -3.13075 -0.00113 -3.14039 -3.13769 0.00624 0.00243 -3.13796 3.12954 -0.01084 -3.14112 -0.00046 -0.00186 3.13880 3.14049 -0.00018 -0.00231 3.14021 1.07476 -1.02474 -3.11577 -2.05867 2.12502 0.03399 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 -0.00009 -0.00011 0.00001 0.00005 -0.00012 0.00015 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00007 -0.00002 0.00007 0.00001 0.00008 -0.00002 -0.00009 -0.00004 -0.00002 0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00006 0.00002 0.00001 0.00005 -0.00006 -0.00017 -0.00013 -0.00013 -0.00085 -0.00082 -0.00085 -0.00119 -0.00116 -0.00119 -0.00015 -0.00009 0.00020 0.00025 -0.00014 -0.00009 -0.00013 -0.00019 -0.00015 -0.00018 -0.00005 -0.00001 -0.00004 -0.00022 -0.00020 -0.00014 -0.00012 -0.00030 -0.00028 0.00006 0.00001 0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00013 0.00004 0.00004 0.00008 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00010 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00008 -0.00004 0.00003 0.00001 0.00002 -0.00007 -0.00004 0.00005 -0.00002 0.00006 -0.00005 0.00003 -0.00005 0.00002 0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00043 -0.00041 -0.00040 -0.00043 -0.00044 -0.00044 -0.00036 -0.00037 -0.00036 -0.00005 -0.00012 -0.00012 -0.00019 0.00026 0.00028 0.00032 0.00031 0.00032 0.00036 0.00021 0.00023 0.00027 -0.00049 -0.00040 -0.00049 -0.00040 -0.00043 -0.00034 -0.00002 0.00007 -0.00010 -0.00002 -0.00002 -0.00005 0.00007 0.00004 0.00007 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00046 0.00046 0.00043 0.00053 0.00052 0.00049 -0.00006 -0.00012 0.00001 0.00003 -0.00016 0.00024 0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00006 0.00009 -0.00002 0.00009 -0.00006 0.00004 0.00003 -0.00010 0.00002 -0.00006 0.00010 -0.00005 -0.00004 0.00006 0.00000 -0.00004 0.00007 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00001 0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00011 0.00006 0.00003 0.00003 -0.00005 -0.00059 -0.00054 -0.00053 -0.00128 -0.00126 -0.00129 -0.00155 -0.00153 -0.00155 -0.00020 -0.00021 0.00007 0.00006 0.00012 0.00018 0.00019 0.00012 0.00017 0.00018 0.00016 0.00022 0.00023 -0.00072 -0.00061 -0.00063 -0.00052 -0.00073 -0.00062 0.00004 0.00008 -0.00007 -0.00002 -0.00006 -0.00008 0.00005 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00060 0.00050 0.00047 0.00061 0.00052 0.00048 3.43992 3.63235 2.61971 2.65147 2.65138 2.70184 2.37787 2.78515 2.59363 1.93431 2.92802 2.86915 2.08546 2.08218 2.08713 2.68007 2.68517 2.66801 2.07110 2.66782 2.07312 2.66098 2.06657 2.66206 2.06698 2.94195 1.66425 2.11718 2.08077 2.08236 1.89627 1.95394 1.77994 2.00472 1.89562 1.91925 1.95187 1.88312 1.90134 1.90276 1.93716 1.88566 2.09599 2.12124 2.06596 2.11663 2.08755 2.07900 2.11539 2.10260 2.06511 2.07279 2.10833 2.10206 2.07275 2.10929 2.10114 2.20830 2.09196 1.98289 2.08103 2.07930 2.12285 1.87995 1.86284 1.94480 1.86232 1.94367 1.96524 -1.33998 0.89250 2.94342 1.72572 -0.36672 -2.40973 -1.33382 2.85692 0.81392 0.02529 -3.12513 3.08476 -0.06566 -3.06251 -0.98163 1.09339 1.01729 3.09817 -1.11000 -1.13962 0.94126 3.01628 1.72980 -1.41021 -2.38004 0.76313 -0.23576 2.90741 -3.13684 -0.00027 0.00322 3.13979 3.13614 0.00932 -0.00389 -3.13072 -0.00109 -3.14035 -3.13769 0.00624 0.00242 -3.13797 3.12955 -0.01084 -3.14115 -0.00046 -0.00188 3.13881 3.14050 -0.00019 -0.00229 3.14021 1.07535 -1.02424 -3.11530 -2.05806 2.12554 0.03447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.003577 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.090484e-08 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 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 26 17 17 17 15 9 15 21 9 10 18 19 20 11 12 13 22 14 23 16 24 16 25 17 1.8204 1.9222 1.3863 1.4031 1.4031 1.4296 1.2583 1.4739 1.3725 1.0236 1.5494 1.5183 1.1036 1.1018 1.1045 1.4182 1.4209 1.4119 1.096 1.4117 1.097 1.4081 1.0936 1.4087 1.0938 1.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 9 15 2 2 2 9 9 10 7 7 7 8 8 19 8 8 11 10 10 13 10 10 14 11 11 16 12 12 16 6 6 7 1 1 13 3 3 3 4 4 5 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 26 15 21 21 9 10 18 10 18 18 8 19 20 19 20 20 11 12 12 13 22 22 14 23 23 16 24 24 16 25 25 7 17 17 13 14 14 4 5 15 5 15 15 95.3571 121.3088 119.214 119.3111 108.6434 111.9561 101.981 114.8608 108.6169 109.9638 111.8374 107.8893 108.9413 109.0227 110.9878 108.0406 120.0937 121.5344 118.3719 121.2728 119.6084 119.1181 121.2026 120.4673 118.3249 118.7616 120.7987 120.4395 118.7584 120.8545 120.387 126.5294 119.8601 113.6086 119.2333 119.1343 121.6323 107.7122 106.7388 111.4252 106.7008 111.362 112.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 26 15 15 15 21 21 21 9 9 21 21 2 2 2 10 10 10 18 18 18 2 2 9 9 18 18 8 8 12 12 8 8 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 8 8 8 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 9 10 18 8 19 20 8 19 20 6 17 6 17 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 13 22 13 22 14 23 14 23 16 24 16 24 16 25 16 25 1 14 1 14 1 13 1 13 3 4 5 3 4 -76.741 51.1677 168.6757 98.95 -20.9393 -137.9932 -76.3337 163.777 46.7231 1.4602 -179.045 176.7394 -3.7658 -175.4759 -56.2536 62.6356 58.2797 177.502 -63.6088 -65.3044 53.9179 172.8071 99.1511 -80.7646 -136.3304 43.7539 -13.466 166.6183 -179.7302 -0.0201 0.1881 179.8982 179.6913 0.5385 -0.2258 -179.3786 -0.065 -179.9309 -179.7764 0.3577 0.139 -179.7917 179.3095 -0.6212 -179.9731 -0.0265 -0.1067 179.8399 179.9366 -0.0101 -0.1323 179.921 61.5789 -58.7134 -178.5205 -117.953 121.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.62630959999984 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.800762 0.000000 8.217440 7.038780 0.000000 9.379886 7.301724 2.122058 0.000000 7.416913 6.599176 2.121639 2.121932 0.000000 8.881053 5.010368 3.360215 2.680703 3.354842 0.000000 6.770662 4.077746 2.962032 3.632621 2.981740 2.299682 0.000000 6.004045 1.830633 5.392893 5.723254 4.808212 3.788915 2.481861 0.000000 6.823245 2.719904 4.388963 4.892501 4.373090 2.841759 1.485090 1.534799 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72274 -88.09476 -24.31991 -24.31962 -24.31264 -18.77878 -14.06322 -10.16296 -10.04573 -9.98111 -9.96867 -9.96783 -9.94792 -9.93963 -9.93927 -9.93736 -9.93613 -9.20393 -7.69917 -7.02923 -7.01586 -7.01517 -5.72263 -5.71690 -5.70753 -1.25817 -1.15250 -1.14971 -1.01932 -0.88653 -0.85147 -0.81131 -0.76776 -0.71802 -0.70481 -0.68694 -0.65632 -0.60590 -0.59288 -0.58350 -0.56647 -0.55180 -0.55028 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-0.33598 0.00658 0.00063 -0.01254 -0.32812 -0.01440 0.00489 -0.02190 -0.00445 -0.02372 0.02597 0.00186 -0.00030 0.00152 0.02462 -0.00213 -0.00597 -0.00690 0.00246 -0.00130 -0.00323 -0.06595 -0.00346 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74381 1.22405 0.97435 1.00997 1.08804 0.92479 1.79177 1.79351 1.80370 0.22793 0.22788 0.22679 0.78690 0.80810 0.94063 0.71652 0.75697 0.94800 0.74101 1.22741 0.97667 1.00927 1.07159 0.87113 1.79826 1.79522 1.80446 0.21067 0.21210 0.21013 0.70459 0.65165 0.77797 0.59025 0.51697 0.78037 1.13096 0.86128 1.02893 0.89516 1.40900 1.30971 1.22756 0.49582 0.41907 0.35733 1.13096 0.86125 1.03191 0.88854 1.15488 1.42320 1.36793 0.30830 0.48316 0.46051 1.13096 0.86129 1.02867 0.89563 1.34261 1.30864 1.29517 0.44325 0.41859 0.41241 1.13246 0.85920 0.97681 0.83529 1.19854 1.15832 1.04891 0.33864 0.26760 0.35246 1.15917 0.83116 0.82552 0.70766 0.99036 0.97694 1.14115 0.13183 0.17150 0.41771 1.17432 0.81399 0.70698 0.83090 0.87894 0.82323 0.92827 0.14999 0.08004 0.36946 1.17437 0.81416 0.73104 0.63761 0.89119 0.80775 0.91818 0.09959 0.12067 0.14512 1.17435 0.81397 0.75293 0.34933 0.84920 0.83103 0.92595 0.00166 0.04095 -0.30164 1.17437 0.81402 0.75518 0.54282 0.85019 0.83533 0.93808 0.16218 0.15174 0.17143 1.17433 0.81403 0.74888 0.53593 0.86026 0.84274 0.93588 0.13866 0.15349 0.15824 1.17436 0.81404 0.75344 0.51395 0.85824 0.84197 0.92946 0.12127 0.13207 0.06237 1.17435 0.81404 0.75154 0.52044 0.85497 0.84465 0.93199 0.11028 0.13841 0.08263 1.17441 0.81428 0.79565 0.21674 0.85894 0.88790 0.79508 0.10085 0.08722 0.14442 1.17438 0.81398 0.75519 0.61093 0.81416 0.81749 0.96726 0.07979 0.10752 0.02073 1.17466 0.81379 0.83137 0.24752 0.75656 0.89664 0.72132 0.09883 0.11009 0.07686 0.50283 0.17363 0.49675 0.21965 0.50973 0.25160 0.49023 0.16654 0.51597 0.23374 0.51850 0.23143 0.51263 0.22531 0.51316 0.22607 0.50766 0.37685 4.0772 -0.0545 1.6337 4.3927 -133.7638 -123.7512 -102.9113 -2.6385 -1.1266 -2.2962 -13.6217 -3.6091 17.2308 -2.6385 -1.1266 -2.2962 -75.9164 79.3712 -20.9790 -36.7214 11.5819 4.1179 -22.7031 14.3130 2.8160 -4.8703 -6096.5238 -2340.3388 -457.4714 -185.7826 -53.4357 -117.0507 31.0186 -9.5155 57.2719 -1361.4589 -970.9214 -445.5433 -9.7864 22.4538 -18.9666 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 0 274.62630959999984 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.108276 0.000000 9.289908 7.423209 0.000000 8.277781 7.003497 2.266130 0.000000 7.113842 6.714408 2.273298 2.272780 0.000000 8.864984 5.030387 2.967766 2.945715 3.644225 0.000000 6.875092 4.184844 3.418594 3.445400 2.657047 2.350111 0.000000 6.164241 1.922223 5.793296 5.221004 4.863792 3.727417 2.504378 0.000000 6.969939 2.828406 4.721863 4.733981 4.118690 2.898157 1.473863 1.549427 0.000000 4.646066 2.860506 6.279789 5.510659 4.815233 4.770823 3.045183 1.518273 2.585321 0.000000 4.104474 3.751159 6.833871 5.610576 5.229058 5.392128 3.963992 2.544769 3.778440 1.418222 0.000000 4.103827 3.582376 6.638726 6.200429 4.985154 5.583632 3.461200 2.565324 3.077035 1.420942 2.438371 0.000000 2.792878 4.945211 7.646933 6.368641 5.762450 6.598971 4.979130 3.851532 4.954206 2.466490 1.411859 2.826696 0.000000 2.791973 4.816910 7.472050 6.898755 5.540743 6.757918 4.585738 3.865112 4.437877 2.467910 2.826538 1.411743 2.459257 0.000000 7.894831 5.020450 2.447080 2.446205 2.485633 1.258302 1.372494 3.406595 2.481609 4.124922 4.784628 4.751072 5.846426 5.819085 0.000000 1.820360 5.365930 7.924354 6.958932 5.892291 7.181212 5.218916 4.343893 5.198238 2.825706 2.426796 2.427157 1.408122 1.408705 6.279329 0.000000 8.055700 6.440463 1.403083 1.403137 1.429621 2.440844 2.453352 4.680237 3.852377 5.040095 5.478124 5.513553 6.287078 6.318725 1.556830 6.654059 0.000000 6.614452 2.406978 5.686753 4.798584 4.932153 3.356025 2.787875 1.103577 2.170334 2.160364 2.626440 3.456472 4.032923 4.621242 3.269701 4.826283 4.524737 0.000000 8.024603 2.942839 4.762201 4.928362 4.672288 2.484856 2.093803 2.174324 1.101839 3.512342 4.605626 4.125541 5.879137 5.507863 2.560499 6.233332 4.087665 2.450950 0.000000 6.932572 3.034002 5.231353 5.547722 4.538145 3.800083 2.109245 2.201463 1.104468 2.893397 4.260755 2.876209 5.270104 4.219923 3.281300 5.231436 4.501666 3.094306 1.785400 0.000000 6.188687 4.712559 3.563339 3.569417 2.175598 3.240212 1.023602 2.959904 2.166263 2.988203 3.844737 3.085567 4.609510 3.993056 2.075339 4.652838 2.554621 3.380843 3.006926 2.459257 0.000000 4.960904 3.856160 6.896549 5.440394 5.514208 5.198885 4.244778 2.744808 4.066888 2.179089 1.095978 3.434624 2.168052 3.922491 4.797614 3.418026 5.526532 2.372906 4.695893 4.759737 4.323077 0.000000 4.952099 3.567662 6.563174 6.496858 5.108489 5.564890 3.388084 2.793113 2.840404 2.191666 3.440854 1.097049 3.923522 2.160140 4.754749 3.413920 5.604270 3.839124 3.835115 2.261603 3.066463 4.353638 0.000000 2.923360 5.770210 8.267766 6.759579 6.381447 7.257753 5.836066 4.728038 5.890633 3.458667 2.184119 3.920254 1.093581 3.447399 6.556998 2.176932 6.882330 4.719457 6.759475 6.295369 5.484450 2.505187 5.017029 0.000000 2.920700 5.574749 7.983659 7.626844 6.028080 7.514221 5.238093 4.748425 5.113437 3.461098 3.920306 2.184783 3.447147 1.093795 6.516643 2.177076 6.936652 5.592965 6.183774 4.694080 4.553601 5.016239 2.493388 4.345842 0.000000 6.615993 1.386286 7.809978 7.597322 6.890087 5.783699 4.443869 2.472712 3.101284 2.882948 3.988166 3.016316 4.921654 4.165657 5.537874 4.973488 6.862535 3.345775 3.487241 2.818835 4.744558 4.436291 2.751599 5.865197 4.717241 0.000000 0.4412595 0.1933963 0.1476542 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7040 LenP2D= 22563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1672.64786817159 -1672.50378483101 0.144083340576 -1672.85429074815 -0.350505917139 -1672.71673069749 0.137560050661 -1672.93812843996 -0.221397742464 -1672.97050013917 -0.032371699213 -1672.97135227969 -0.000852140519 -1672.97155293698 -0.000200657291 -1672.97158005543 -0.000027118455 -1672.97158214634 -0.000002090903 -1672.97155413358 0.000028012752 -1672.97155443939 -0.000000305809 -1672.97155432971 0.000000109682 -1672.97155447687 -0.000000147162 -1672.97155449250 -0.000000015624 -1672.97155449299 -0.000000000493 -1672.97155449302 -0.000000000031 -1672.97155449304 -0.000000000019 -1672.97155449 18 1.668197466171e+03 -6.807492320063e+03 2.039282928602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60410293e+00 -2.14377833e-02 6.42736486e-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 17 16 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034067628 0.031191417 0.001159122 -0.001555406 -0.043025267 -0.010586652 0.003466250 0.026891527 0.068962939 -0.059834192 -0.016906929 -0.024751965 0.051483467 0.027889593 -0.046562431 -0.040182919 -0.056512955 -0.018011675 -0.001768543 -0.006746864 -0.001663638 -0.013010449 0.007903471 -0.007166457 -0.012376829 0.002169115 0.008318307 -0.006535379 0.004508890 -0.006902400 -0.001549921 -0.001070286 -0.004888280 -0.003456456 -0.001300533 0.005428315 0.001660929 0.000404523 -0.008086026 0.001286279 0.001037320 0.007738999 0.036883023 0.048835417 0.018798435 -0.016454736 -0.015275602 -0.000270029 0.007704185 -0.034345300 0.002746627 0.005325911 0.000032779 0.011278665 0.006352850 0.011529802 -0.000852420 0.000024337 -0.000917063 -0.006062882 -0.001012335 0.005832641 0.000316842 -0.001639953 -0.001379373 -0.001959086 -0.001021703 -0.000876390 0.003535332 0.001226513 0.001235046 -0.001229927 0.001218958 0.001304747 0.001596631 0.009698490 0.007590276 0.009113655 0.068962939 0.020315653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.00420369657 -1673.00422384191 -0.000020145337 -1673.00422357772 0.000000264185 -1673.00422396060 -0.000000382880 -1673.00422400107 -0.000000040471 -1673.00422402187 -0.000000020793 -1673.00422402221 -0.000000000347 -1673.00422402226 -0.000000000043 -1673.00422402226 -0.000000000005 -1673.00422402 9 1.666937288611e+03 -6.763418493378e+03 2.018081432101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719073 -88.101251 -24.329051 -24.324541 -24.324519 -18.781405 -14.073716 -10.172811 -10.052816 -9.988869 -9.973961 -9.973301 -9.953039 -9.944960 -9.944595 -9.942814 -9.941002 -9.198069 -7.702977 -7.023880 -7.010118 -7.009681 -5.726309 -5.721804 -5.711367 -1.212070 -1.135137 -1.135000 -0.996026 -0.893959 -0.832641 -0.794465 -0.758367 -0.714678 -0.710586 -0.685959 -0.660166 -0.606807 -0.587829 -0.580471 -0.564071 -0.548745 -0.537816 -0.535130 -0.489947 -0.472379 -0.455636 -0.440953 -0.426482 -0.425398 -0.411805 -0.410947 -0.409809 -0.405399 -0.393587 -0.385122 -0.379323 -0.375386 -0.370033 -0.367287 -0.364483 -0.359587 -0.349076 -0.336731 -0.325230 -0.299828 -0.284263 -0.264353 -0.262894 -0.252115 -0.241282 -0.222305 -0.088481 -0.080365 -0.074132 -0.030725 -0.015965 -0.001737 0.005238 0.025252 0.042184 0.064445 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22.542022 22.592937 22.634083 22.667467 22.745641 31.434635 41.508012 52.881189 52.896074 53.019160 191.576176 217.690007 137.016886 121.096153 37.167016 37.166709 37.166911 29.117303 22.045486 15.964965 15.957081 15.956598 15.958054 15.957911 15.955606 15.954639 15.954725 15.954730 15.954857 21.398106 18.391557 20.479022 20.497556 20.497701 17.452043 17.458690 17.473492 3.294511 3.871687 3.871219 2.515473 2.104749 1.790632 2.072632 1.954806 1.646861 2.102501 2.140325 2.340299 1.877602 1.606927 1.822336 1.786791 1.531428 2.739053 2.676420 1.267820 1.574752 1.392925 1.476140 1.601575 1.514500 2.853688 2.327764 1.774409 2.839592 2.210367 3.094673 1.817864 1.327257 2.696076 2.583656 3.502920 1.532524 1.666091 1.413689 1.682914 1.886033 2.386419 1.820859 1.372876 2.480643 1.757990 1.872578 2.343372 1.679477 1.485070 2.622529 1.777780 2.185188 2.999221 3.563585 1.991169 1.526946 3.231412 1.533276 1.507518 1.362945 1.920391 1.433665 1.473380 1.510351 1.389935 1.522622 1.385180 1.899619 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495.127137 561.916778 1.666937288611D+03 PT4507.800S 2018-04-10T09:58:40.000+02:00 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 Cl S F F F O N C C C C C C C C C C H H H H H H H H H 0.006310 0.050266 -0.134817 -0.110654 -0.137223 -0.168232 -0.353001 -0.756134 -0.339678 0.562268 -0.395334 -0.362445 -0.201172 -0.223293 0.124498 -0.161434 0.272344 0.323545 0.283600 0.238674 0.343227 0.250294 0.250074 0.262059 0.260770 0.115488 0.00000 -18.78141 -14.07372 -10.17281 -10.05282 -9.98887 -9.97396 -9.97330 -9.95304 -9.94496 -9.94460 -9.94281 -9.94100 -9.19807 -7.70298 -7.02388 -7.01012 -7.00968 -5.72631 -5.72180 -5.71137 -1.21207 -1.13514 -1.13500 -0.99603 -0.89396 -0.83264 -0.79446 -0.75837 -0.71468 -0.71059 -0.68596 -0.66017 -0.60681 -0.58783 -0.58047 -0.56407 -0.54875 -0.53782 -0.53513 -0.48995 -0.47238 -0.45564 -0.44095 -0.42648 -0.42540 -0.41181 -0.41095 -0.40981 -0.40540 -0.39359 -0.38512 -0.37932 -0.37539 -0.37003 -0.36729 -0.36448 -0.35959 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71907 -88.10125 -24.32905 -24.32454 -24.32452 -18.78141 -14.07372 -10.17281 -10.05282 -9.98887 -9.97396 -9.97330 -9.95304 -9.94496 -9.94460 -9.94281 -9.94100 -9.19807 -7.70298 -7.02388 -7.01012 -7.00968 -5.72631 -5.72180 -5.71137 -1.21207 -1.13514 -1.13500 -0.99603 -0.89396 -0.83264 -0.79446 -0.75837 -0.71468 -0.71059 -0.68596 -0.66017 -0.60681 -0.58783 -0.58047 -0.56407 -0.54875 -0.53782 -0.53513 -0.48995 -0.47238 -0.45564 -0.44095 -0.42648 -0.42540 -0.41181 -0.41095 -0.40981 -0.40540 -0.39359 -0.38512 -0.37932 -0.37539 -0.37003 -0.36729 -0.36448 -0.35959 -0.34908 -0.33673 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-0.30376 -0.02131 0.00118 -0.00498 -0.00236 -0.02771 0.01832 -0.00639 0.00224 -0.00311 0.02940 -0.00593 -0.00960 -0.00286 0.00027 0.00029 -0.00037 -0.06053 -0.00479 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22402 0.97465 1.01033 1.08935 0.92775 1.79175 1.79229 1.80342 0.22838 0.22835 0.22716 0.78107 0.78772 0.93298 0.76021 0.77132 0.96566 0.74105 1.22734 0.97760 1.00886 1.07743 0.88461 1.80327 1.79379 1.79847 0.21039 0.21257 0.21088 0.76042 0.62916 0.70265 0.75648 0.53917 0.63501 1.13105 0.86122 1.03367 0.91120 1.15461 1.41307 1.33830 0.34927 0.49118 0.45633 1.13104 0.86122 1.03365 0.91091 1.40164 1.39641 1.10816 0.49079 0.48139 0.32473 1.13103 0.86124 1.03036 0.91190 1.28841 1.25751 1.36126 0.44225 0.41408 0.48169 1.13256 0.85912 0.98053 0.85928 1.17116 1.13951 1.05443 0.35583 0.29844 0.35453 1.15917 0.83116 0.82732 0.70193 1.00549 0.99018 1.11287 0.17285 0.17322 0.37651 1.17442 0.81400 0.70717 0.84593 0.86505 0.79016 0.92865 0.16732 0.09966 0.34671 1.17434 0.81419 0.73356 0.62487 0.89886 0.81177 0.92048 0.10797 0.10631 0.14636 1.17440 0.81401 0.75424 0.36770 0.84011 0.82521 0.91719 0.01093 -0.00924 -0.30383 1.17440 0.81404 0.75540 0.55735 0.83837 0.83546 0.93369 0.18076 0.16079 0.15647 1.17437 0.81405 0.74979 0.55200 0.84477 0.84074 0.93198 0.14405 0.15455 0.15663 1.17439 0.81408 0.75477 0.52310 0.84215 0.84082 0.93182 0.11380 0.12574 0.07719 1.17438 0.81407 0.75315 0.52903 0.84539 0.84307 0.92770 0.12912 0.13287 0.06900 1.17447 0.81432 0.79605 0.21523 0.84538 0.87174 0.79927 0.10531 0.07050 0.14341 1.17451 0.81399 0.75167 0.64940 0.78674 0.78892 0.95543 0.09840 0.10528 -0.01031 1.17494 0.81375 0.82665 0.32799 0.71896 0.86078 0.69131 0.08749 0.10207 0.07465 0.51101 0.16821 0.50472 0.20866 0.51338 0.24900 0.48431 0.15674 0.51378 0.23994 0.51573 0.25001 0.51060 0.22698 0.51104 0.22886 0.49321 0.40665 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 Cl S F F F O N C C C C C C C C C C H H H H H H H H H -0.040225 0.030833 -0.139893 -0.139939 -0.179742 -0.205389 -0.350705 -0.739073 -0.338724 0.609277 -0.406736 -0.362932 -0.197859 -0.217787 0.164329 -0.114039 0.321426 0.320772 0.286627 0.237617 0.358958 0.246281 0.234263 0.262417 0.260099 0.100142 0.00000 1.34540603e+00 -1.21228018e-01 9.29244778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4197 -0.3081 2.3619 4.1675 -136.3329 -124.1607 -101.6777 -3.2863 -1.2479 -3.3724 -15.6092 -3.4369 19.0461 -3.2863 -1.2479 -3.3724 -100.7160 72.0416 -7.3383 -43.5182 12.6225 13.5963 -21.3586 11.5225 8.6869 -3.6348 -5980.0153 -2527.3760 -490.8559 -231.4242 50.3558 -170.3502 63.6948 46.8627 92.9249 -1388.4496 -960.8012 -467.8519 4.1973 46.7381 -40.5937 0 -1673.004224 3.837E-9 1.608E-5 -11.6050364,-2.5552739,14.1603102,-2.4432534,-0.9277871,-2.5072857 C01 [X(C10H9Cl1F3N1O1S1)] 1.345406 -0.121228 0.9292448 @ -0.000000212 0.000001927 -0.000009850 0.000005528 0.000003831 0.000003109 0.000016462 0.000007547 -0.000010635 0.000004852 -0.000020579 0.000023544 0.000035356 0.000047778 0.000021770 0.000000067 -0.000005053 0.000004285 0.000028746 -0.000001934 -0.000000988 -0.000005619 0.000004106 0.000006865 -0.000012501 -0.000002068 0.000002190 0.000000839 -0.000003484 0.000027702 0.000016151 -0.000001213 -0.000006051 -0.000011526 -0.000003449 -0.000014118 -0.000008258 -0.000009680 -0.000010709 0.000007091 0.000011470 -0.000009031 0.000000372 0.000011561 -0.000011976 -0.000004124 -0.000000552 0.000006500 -0.000065433 -0.000057498 -0.000050797 -0.000006549 -0.000003875 0.000006540 0.000004451 -0.000000922 0.000010192 -0.000002193 0.000010112 0.000006551 -0.000006187 -0.000001982 -0.000000235 -0.000001002 -0.000008154 0.000000874 0.000003529 0.000011806 0.000003297 -0.000001168 -0.000006316 -0.000004506 -0.000001614 0.000007900 -0.000004138 0.000002943 0.000008722 0.000009614 274.62630959999984 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292127 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9ClF3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.62630959999984 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26598.inp" -scrdir="/scratch/" chk=000292127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292127 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 35 32 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000101 0.000034 0.133262 0.033561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.3955505476 204 468 204 72 72 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 26 26 26 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 0 274.62630959999984 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.108275 0.000000 9.289908 7.423210 0.000000 8.277781 7.003497 2.266130 0.000000 7.113842 6.714408 2.273298 2.272780 0.000000 8.864983 5.030388 2.967766 2.945715 3.644225 0.000000 6.875091 4.184844 3.418595 3.445400 2.657048 2.350111 0.000000 6.164240 1.922222 5.793297 5.221004 4.863793 3.727418 2.504378 0.000000 6.969939 2.828406 4.721864 4.733982 4.118691 2.898157 1.473863 1.549428 0.000000 4.646066 2.860505 6.279789 5.510659 4.815233 4.770822 3.045182 1.518272 2.585321 0.000000 4.104473 3.751160 6.833871 5.610576 5.229058 5.392128 3.963992 2.544769 3.778440 1.418223 0.000000 4.103827 3.582376 6.638727 6.200429 4.985154 5.583632 3.461200 2.565324 3.077036 1.420942 2.438372 0.000000 2.792878 4.945211 7.646933 6.368641 5.762450 6.598970 4.979129 3.851532 4.954206 2.466490 1.411858 2.826696 0.000000 2.791972 4.816909 7.472050 6.898755 5.540742 6.757918 4.585737 3.865112 4.437877 2.467909 2.826538 1.411742 2.459257 0.000000 7.894831 5.020451 2.447080 2.446205 2.485634 1.258302 1.372495 3.406596 2.481610 4.124923 4.784628 4.751072 5.846426 5.819085 0.000000 1.820360 5.365929 7.924354 6.958932 5.892291 7.181212 5.218916 4.343892 5.198238 2.825706 2.426795 2.427156 1.408122 1.408704 6.279329 0.000000 8.055700 6.440463 1.403084 1.403137 1.429621 2.440843 2.453352 4.680238 3.852377 5.040095 5.478124 5.513553 6.287078 6.318725 1.556830 6.654059 0.000000 6.614451 2.406978 5.686753 4.798584 4.932153 3.356025 2.787875 1.103577 2.170334 2.160364 2.626440 3.456472 4.032923 4.621242 3.269701 4.826283 4.524736 0.000000 8.024603 2.942839 4.762202 4.928362 4.672289 2.484857 2.093803 2.174324 1.101838 3.512341 4.605626 4.125541 5.879137 5.507863 2.560499 6.233332 4.087664 2.450950 0.000000 6.932572 3.034002 5.231353 5.547723 4.538145 3.800083 2.109245 2.201464 1.104468 2.893397 4.260755 2.876209 5.270104 4.219922 3.281300 5.231436 4.501666 3.094307 1.785399 0.000000 6.188687 4.712559 3.563338 3.569417 2.175597 3.240212 1.023602 2.959905 2.166264 2.988203 3.844737 3.085568 4.609510 3.993056 2.075339 4.652838 2.554620 3.380843 3.006926 2.459258 0.000000 4.960903 3.856160 6.896550 5.440394 5.514208 5.198884 4.244777 2.744808 4.066888 2.179089 1.095978 3.434624 2.168051 3.922491 4.797615 3.418026 5.526531 2.372906 4.695893 4.759737 4.323076 0.000000 4.952098 3.567662 6.563174 6.496858 5.108490 5.564890 3.388084 2.793114 2.840405 2.191666 3.440855 1.097049 3.923522 2.160140 4.754750 3.413920 5.604270 3.839125 3.835115 2.261603 3.066464 4.353637 0.000000 2.923360 5.770209 8.267766 6.759579 6.381447 7.257752 5.836065 4.728038 5.890633 3.458667 2.184119 3.920254 1.093581 3.447399 6.556999 2.176933 6.882330 4.719457 6.759475 6.295369 5.484450 2.505187 5.017030 0.000000 2.920701 5.574749 7.983659 7.626844 6.028080 7.514220 5.238092 4.748425 5.113437 3.461098 3.920306 2.184782 3.447147 1.093795 6.516643 2.177077 6.936652 5.592964 6.183773 4.694079 4.553601 5.016239 2.493387 4.345843 0.000000 6.615993 1.386285 7.809979 7.597323 6.890088 5.783700 4.443869 2.472712 3.101284 2.882948 3.988166 3.016316 4.921654 4.165657 5.537875 4.973487 6.862535 3.345775 3.487241 2.818835 4.744559 4.436290 2.751599 5.865197 4.717241 0.000000 C10H9ClF3NOS 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 0 274.62630959999984 AuxInfo=1/0/N:11,12,13,14,9,10,16,8,15,17,1,3,4,5,7,6,2/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,16.1/rA:26ClSFFFO1NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s2;s7s8;s8;s10;s10;s11;s12;s6s7;s1s13s14;s3s4s5s15;s8;s9;s9;s7;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412595 0.1933963 0.1476542 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= 8256 NPrTT= 41423 LenC2= 7040 LenP2D= 22563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 191 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1672.67214195575 -1672.34730523519 0.324836720553 -1672.82433945068 -0.477034215489 -1672.73927876024 0.085060690447 -1672.97573210055 -0.236453340310 -1673.00234857996 -0.026616479409 -1673.00379095977 -0.001442379815 -1673.00418847270 -0.000397512931 -1673.00421582716 -0.000027354462 -1673.00422145109 -0.000005623925 -1673.00415292627 0.000068524819 -1673.00415314450 -0.000000218230 -1673.00415304005 0.000000104452 -1673.00415319635 -0.000000156300 -1673.00415320922 -0.000000012868 -1673.00415321062 -0.000000001403 -1673.00415321073 -0.000000000112 -1673.00415321072 0.000000000015 -1673.00415321 18 1.666937630669e+03 -6.763419258908e+03 2.018081924481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939941. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 2.56D+02 6.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 8.04D+01 1.77D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 4.27D-01 1.09D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 7.14D-04 3.09D-03. 67 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 2.19D-07 5.23D-05. 14 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 2.80D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 5.74D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.378 -34.573 151.536 -10.884 -0.915 119.305 274.228 -87.247 263.564 -41.493 5.897 254.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.500S 2018-04-10T10:04:39.000+02:00 -100.71907 -88.10125 -24.32904 -24.32455 -24.32452 -18.78141 -14.07371 -10.17281 -10.05282 -9.98886 -9.97395 -9.97329 -9.95303 -9.94494 -9.94458 -9.94280 -9.94099 -9.19806 -7.70297 -7.02387 -7.01011 -7.00967 -5.72630 -5.72180 -5.71136 -1.21207 -1.13514 -1.13500 -0.99603 -0.89396 -0.83263 -0.79446 -0.75836 -0.71467 -0.71058 -0.68595 -0.66016 -0.60680 -0.58782 -0.58047 -0.56407 -0.54874 -0.53782 -0.53513 -0.48994 -0.47238 -0.45563 -0.44095 -0.42648 -0.42539 -0.41181 -0.41094 -0.40980 -0.40540 -0.39359 -0.38512 -0.37932 -0.37538 -0.37003 -0.36729 -0.36448 -0.35958 -0.34907 -0.33673 -0.32522 -0.29982 -0.28426 -0.26435 -0.26289 -0.25212 -0.24128 -0.22230 -0.08848 -0.08036 -0.07413 -0.03072 -0.01596 -0.00173 0.00524 0.02525 0.04219 0.06445 0.07333 0.07805 0.08312 0.08753 0.10044 0.12356 0.12660 0.13234 0.13929 0.14448 0.16464 0.16967 0.18627 0.20256 0.21561 0.23241 0.23670 0.25349 0.26233 0.26707 0.27792 0.28435 0.28618 0.30328 0.31361 0.31759 0.32747 0.33110 0.33473 0.33757 0.35656 0.36269 0.37363 0.38466 0.38892 0.39321 0.40295 0.40917 0.42800 0.43698 0.44909 0.45124 0.47455 0.47709 0.49562 0.51127 0.53115 0.54227 0.56764 0.58665 0.58728 0.60087 0.60834 0.61851 0.64708 0.65597 0.67663 0.67918 0.70097 0.71819 0.72986 0.73813 0.76397 0.76880 0.80191 0.80566 0.82400 0.85454 0.86163 0.87322 0.88432 0.90922 0.91637 0.92933 0.94148 0.95148 0.96519 0.98720 1.00180 1.04182 1.05542 1.07062 1.07950 1.10317 1.14030 1.15826 1.17479 1.20032 1.23731 1.24757 1.32425 1.43931 1.44717 1.64396 1.76983 1.81786 2.11317 5.10776 5.13572 5.14143 5.85944 5.89056 5.89433 7.34778 8.78861 22.21307 22.26495 22.42108 22.47674 22.53074 22.54204 22.59295 22.63410 22.66749 22.74566 31.43464 41.50801 52.88119 52.89608 53.01916 191.57617 217.69001 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 Cl S F F F O N C C C C C C C C C C H H H H H H H H H -0.040251 0.030852 -0.139902 -0.139935 -0.179755 -0.205358 -0.350813 -0.739195 -0.338466 0.609588 -0.406832 -0.363088 -0.197849 -0.217877 0.164281 -0.113985 0.321486 0.320752 0.286570 0.237559 0.358961 0.246322 0.234253 0.262418 0.260129 0.100134 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 F F F O N C C C C C C C C C C -0.040251 0.130986 -0.139902 -0.139935 -0.179755 -0.205358 0.008148 -0.418443 0.185663 0.609588 -0.160510 -0.128835 0.064569 0.042252 0.164281 -0.113985 0.321486 0.00000 1.31292572e+00 3.08258048e-01 -9.32285987e-01 1.64377617e+02 -3.45728191e+01 1.51536150e+02 -1.08836228e+01 -9.14798874e-01 1.19305301e+02 -8.5495 -7.8235 -5.7158 0.0009 0.0011 0.0017 1.7445 20.7358 24.4064 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 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 -7.2861 20.6873 24.4003 26.8473 54.8196 72.9598 130.7147 147.4156 162.4309 173.1492 204.9901 246.3229 257.1003 296.5223 314.8420 330.0247 373.9417 378.0185 406.6399 424.2790 443.9491 487.1344 508.9796 521.9199 593.0244 626.9817 634.9587 646.7638 683.4701 710.8102 726.4036 760.4841 794.6056 827.8284 831.0248 874.7822 952.0222 967.5775 980.9011 995.4276 1001.0081 1022.0687 1039.1471 1061.1013 1076.1104 1117.6038 1134.3546 1187.2002 1210.9798 1224.5656 1229.8845 1252.1352 1295.0870 1331.7528 1350.3864 1381.8952 1401.4959 1456.7879 1478.7607 1498.4178 1584.1387 1598.9674 1655.6218 2429.5168 3026.0397 3056.4829 3106.2183 3123.1899 3138.0233 3169.2987 3174.4179 3532.5762 9.6940 14.5137 8.6488 5.8634 7.6472 10.0343 5.1026 2.4598 9.8001 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