Gaussian 09 GINC-KIMIK2031 CBGUSER 000254094 EM64L-G09RevD.01 14-Feb-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 330.1433031999998 0 1 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20908.inp" -scrdir="/scratch/" chk=000254094.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 000254094 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 35 35 32 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 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 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 3 0 1 2 2 0 0 0 0 0 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 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 R30 R31 R32 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 13 21 8 9 15 6 11 16 9 11 12 10 22 23 16 13 14 15 17 24 19 20 25 18 26 18 27 28 21 29 21 30 1.7248 1.7207 1.8316 1.7579 1.3279 1.2608 1.4068 1.4097 1.4327 1.4283 1.423 1.4882 1.1077 1.1092 1.3725 1.4049 1.4089 1.4306 1.3772 1.0939 1.3979 1.3948 1.0927 1.3763 1.0955 1.4209 1.0926 1.0909 1.3953 1.0922 1.3987 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 8 6 5 9 9 11 3 3 3 10 10 22 3 3 7 8 8 13 5 5 7 7 7 17 1 1 10 10 10 20 4 4 11 6 6 9 12 12 18 15 15 17 13 13 21 14 14 21 2 2 19 3 5 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 16 11 12 12 10 22 23 22 23 23 7 16 16 13 14 14 7 15 15 17 24 24 10 19 19 20 25 25 11 18 18 9 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 102.1404 121.3615 121.7758 115.7969 124.8494 119.3532 104.2923 111.0637 109.7369 114.0106 112.0109 105.7889 121.2593 118.9952 119.6672 122.6604 119.395 117.9435 120.8221 121.0305 118.1469 120.3365 119.3394 120.3175 120.5203 117.3316 122.1467 121.1383 119.5069 119.3544 118.7604 119.2386 122.001 120.5661 115.0548 124.3791 121.3531 120.3425 118.3042 118.8041 121.6055 119.5897 118.0117 120.9615 121.0267 118.9755 120.582 120.4425 119.019 119.1969 121.7841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 8 8 11 6 6 5 5 11 11 12 12 9 9 12 12 9 9 11 11 3 3 22 22 23 23 3 3 7 7 8 8 14 14 8 8 13 13 5 5 7 7 7 7 24 24 1 1 10 10 10 10 25 25 4 4 11 11 12 12 27 27 13 13 29 29 14 14 30 30 3 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 9 9 6 11 11 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 10 22 23 7 16 16 7 15 9 26 3 16 3 16 5 15 5 15 17 24 17 24 13 14 13 14 13 14 6 26 6 26 1 19 1 19 20 25 20 25 4 18 4 18 18 27 18 27 21 29 21 29 21 30 21 30 17 28 17 28 15 28 15 28 2 20 2 20 2 19 2 19 164.4357 41.2 -75.4125 -77.4825 105.746 -0.6538 0.0937 -179.6377 0.2836 -179.7013 -177.8757 -1.1256 1.8613 178.6115 0.7879 -179.4731 -178.9646 0.7744 179.6107 -1.3235 -0.6609 178.4049 -103.3652 76.2452 17.9334 -162.4562 138.0233 -42.3663 177.4735 -2.5431 0.6496 -179.3671 -0.8273 179.6116 179.5569 -0.0042 -179.5117 0.2419 0.117 179.8706 -0.5808 179.4452 179.6808 -0.2932 0.0439 179.8691 -179.0127 0.8124 -179.6945 0.3792 -0.1201 179.9536 -0.1011 179.8197 -179.8551 0.0657 179.7131 -0.0051 -0.3131 179.9687 0.4458 -179.8301 -179.3828 0.3413 -179.9409 0.1376 -0.0147 -179.9361 -179.9511 -0.0298 0.128 -179.9507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 10014 LenP2D= 31129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00864 0.01335 0.01569 0.01692 0.01733 0.01810 0.01832 0.01961 0.02011 0.02026 0.02065 0.02068 0.02096 0.02111 0.02118 0.02131 0.02134 0.02138 0.02141 0.02145 0.02218 0.02246 0.02314 0.02751 0.06251 0.07094 0.10739 0.13980 0.14699 0.15937 0.15997 0.16000 0.16014 0.16034 0.16090 0.16704 0.21842 0.22118 0.22354 0.23498 0.23581 0.23859 0.24505 0.24620 0.24848 0.24946 0.24992 0.25017 0.25174 0.25453 0.25854 0.27581 0.29902 0.31428 0.32689 0.32909 0.33039 0.33405 0.34212 0.34447 0.34510 0.34516 0.34632 0.34701 0.34960 0.36726 0.38597 0.39406 0.40871 0.41443 0.41797 0.42175 0.42802 0.43337 0.45174 0.45910 0.46163 0.47175 0.47922 0.48846 0.50611 0.56852 0.68141 RFO step: Lambda=-2.64344163D-06. 1 2 3 0.00239950 0.00000138 0.00000000 0.00000102 0.00000076 0.00000076 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 R30 R31 R32 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 A48 A49 A50 A51 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45261 3.43226 3.67011 3.47910 2.63389 2.54741 2.63970 2.63793 2.71390 2.74641 2.70287 2.83775 2.07853 2.07890 2.64251 2.67848 2.68677 2.71220 2.63928 2.06914 2.66057 2.66367 2.07020 2.62580 2.06545 2.70166 2.06848 2.06661 2.66094 2.06416 2.66206 2.06549 1.73422 2.07502 2.08815 2.00933 2.18150 2.09231 1.89747 1.86700 1.85005 1.96647 1.95290 1.92395 2.13648 2.08493 2.06116 2.15134 2.09566 2.03612 2.16447 2.06713 2.05157 2.09272 2.07840 2.11171 2.09602 2.03974 2.14740 2.13213 2.06896 2.08209 2.07187 2.07671 2.13460 2.16732 1.99330 2.12252 2.11686 2.09293 2.07337 2.07800 2.08859 2.11654 2.05602 2.11170 2.11547 2.06757 2.11080 2.10481 2.07177 2.08431 2.12711 3.07719 0.94911 -1.10384 -1.25969 1.92061 -0.02962 0.01250 -3.12194 0.01016 -3.12156 3.13826 -0.04153 -0.01389 3.08951 0.02377 -3.12492 -3.10785 0.02664 3.13142 -0.03837 -0.02119 3.09220 -1.58460 1.54441 0.48175 -2.67243 2.66124 -0.49293 3.13206 -0.02011 0.02750 -3.12467 -0.01202 3.13664 -3.14143 0.00723 -3.13447 0.00411 -0.00465 3.13392 -0.01391 3.12220 3.13437 -0.01270 0.00098 3.13370 -3.11186 0.02085 -3.14053 0.00131 -0.00579 3.13605 0.00084 -3.13984 -3.13772 0.00479 3.12915 -0.00109 -0.00695 -3.13719 0.01321 -3.13993 -3.11960 0.01045 -3.14150 0.00157 -0.00016 -3.14027 -3.13931 0.00079 0.00138 3.14148 0.00000 0.00014 -0.00010 0.00030 0.00021 -0.00017 0.00039 0.00033 0.00028 -0.00020 -0.00008 0.00030 0.00001 -0.00001 -0.00019 0.00018 -0.00006 -0.00008 0.00013 -0.00008 -0.00002 0.00005 0.00000 0.00013 0.00001 -0.00012 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00028 -0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00020 0.00001 -0.00006 0.00001 -0.00018 0.00004 0.00024 -0.00020 -0.00005 0.00019 -0.00013 -0.00005 0.00001 -0.00014 0.00013 -0.00001 0.00001 -0.00001 0.00013 -0.00006 -0.00007 0.00008 -0.00003 -0.00004 0.00008 -0.00001 -0.00007 0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00012 -0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00006 0.00012 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00006 0.00008 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00035 -0.00028 0.00087 0.00034 -0.00006 0.00062 0.00055 0.00079 -0.00042 -0.00005 0.00084 0.00009 -0.00013 -0.00024 0.00050 -0.00012 -0.00011 0.00032 -0.00020 -0.00017 -0.00001 0.00000 0.00017 0.00007 -0.00037 0.00002 0.00009 -0.00014 0.00017 0.00005 0.00006 0.00088 -0.00013 -0.00009 0.00012 0.00015 -0.00026 0.00066 0.00064 -0.00048 0.00038 -0.00128 0.00013 0.00083 -0.00048 -0.00033 0.00058 -0.00041 -0.00016 0.00013 -0.00058 0.00045 -0.00001 0.00004 -0.00003 0.00061 -0.00032 -0.00030 0.00026 -0.00014 -0.00012 0.00027 -0.00003 -0.00023 0.00031 -0.00038 0.00007 0.00010 0.00007 -0.00017 -0.00006 -0.00007 0.00013 0.00050 -0.00026 -0.00024 -0.00002 0.00000 0.00002 0.00001 0.00027 -0.00028 -0.00191 -0.00312 -0.00334 -0.00055 -0.00121 0.00015 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0.00100 0.00072 0.00055 0.00039 -0.00015 0.00075 0.00022 0.00003 -0.00028 0.00023 -0.00008 0.00006 0.00037 -0.00029 0.00002 0.00003 -0.00001 0.00020 0.00016 -0.00056 -0.00052 -0.00003 0.00001 3.45219 3.43246 3.66864 3.48015 2.63416 2.54658 2.64128 2.63939 2.71486 2.74544 2.70259 2.83892 2.07861 2.07894 2.64184 2.67886 2.68653 2.71182 2.63972 2.06894 2.66053 2.66381 2.07022 2.62629 2.06545 2.70128 2.06852 2.06665 2.66095 2.06431 2.66211 2.06552 1.73525 2.07486 2.08823 2.00967 2.18125 2.09222 1.89863 1.86834 1.85005 1.96637 1.95091 1.92372 2.13720 2.08445 2.06091 2.15171 2.09526 2.03615 2.16440 2.06644 2.05233 2.09252 2.07858 2.11173 2.09643 2.03999 2.14674 2.13245 2.06886 2.08186 2.07236 2.07678 2.13403 2.16738 1.99267 2.12310 2.11697 2.09285 2.07333 2.07799 2.08848 2.11667 2.05690 2.11128 2.11500 2.06755 2.11073 2.10490 2.07186 2.08477 2.12655 3.07759 0.94818 -1.10516 -1.26005 1.92022 -0.02946 0.01199 -3.12260 0.01054 -3.12188 3.13847 -0.04131 -0.01330 3.09011 0.02407 -3.12447 -3.10791 0.02674 3.13122 -0.03873 -0.02099 3.09224 -1.58503 1.54457 0.48369 -2.66990 2.66125 -0.49234 3.13152 -0.01990 0.02692 -3.12450 -0.01276 3.13637 3.14045 0.00639 -3.13476 0.00345 -0.00439 3.13383 -0.01388 3.12203 3.13427 -0.01301 0.00071 3.13378 -3.11197 0.02110 -3.13935 0.00232 -0.00507 3.13660 0.00123 -3.13999 -3.13696 0.00501 3.12917 -0.00137 -0.00672 -3.13726 0.01327 -3.13956 -3.11989 0.01046 -3.14148 0.00157 0.00004 -3.14010 -3.13987 0.00027 0.00135 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000091 0.009214 0.002399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925212e-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 R30 R31 R32 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 13 21 8 9 15 6 11 16 9 11 12 10 22 23 16 13 14 15 17 24 19 20 25 18 26 18 27 28 21 29 21 30 1.827 1.8163 1.9421 1.8411 1.3938 1.348 1.3969 1.3959 1.4361 1.4533 1.4303 1.5017 1.0999 1.1001 1.3984 1.4174 1.4218 1.4352 1.3966 1.0949 1.4079 1.4096 1.0955 1.3895 1.093 1.4297 1.0946 1.0936 1.4081 1.0923 1.4087 1.093 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 A44 A45 A46 A47 A48 A49 A50 A51 8 6 5 9 9 11 3 3 3 10 10 22 3 3 7 8 8 13 5 5 7 7 7 17 1 1 10 10 10 20 4 4 11 6 6 9 12 12 18 15 15 17 13 13 21 14 14 21 2 2 19 3 5 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 16 11 12 12 10 22 23 22 23 23 7 16 16 13 14 14 7 15 15 17 24 24 10 19 19 20 25 25 11 18 18 9 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 99.3636 118.8896 119.6422 115.126 124.9908 119.8804 108.7171 106.971 106.0003 112.6704 111.8926 110.2341 122.4111 119.4575 118.0957 123.263 120.0724 116.6609 124.0148 118.4377 117.5463 119.9042 119.0838 120.9919 120.093 116.8687 123.0371 122.1621 118.5428 119.2949 118.7093 118.9866 122.3033 124.1786 114.2077 121.6113 121.2869 119.9161 118.7952 119.0607 119.6675 121.2686 117.8012 120.9915 121.2073 118.4633 120.9398 120.5968 118.7038 119.4219 121.8743 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 8 8 11 6 6 5 5 11 11 12 12 9 9 12 12 9 9 11 11 3 3 22 22 23 23 3 3 7 7 8 8 14 14 8 8 13 13 5 5 7 7 7 7 24 24 1 1 10 10 10 10 25 25 4 4 11 11 12 12 27 27 13 13 29 29 14 14 30 3 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 19 19 19 19 20 20 20 8 8 8 9 9 6 11 11 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 10 22 23 7 16 16 7 15 9 26 3 16 3 16 5 15 5 15 17 24 17 24 13 14 13 14 13 14 6 26 6 26 1 19 1 19 20 25 20 25 4 18 4 18 18 27 18 27 21 29 21 29 21 30 21 30 17 28 17 28 15 28 15 28 2 20 2 20 2 19 2 176.3097 54.38 -63.2453 -72.1748 110.0426 -1.6972 0.716 -178.874 0.582 -178.8521 179.809 -2.3795 -0.7956 177.0158 1.3618 -179.0448 -178.0669 1.5265 179.4173 -2.1985 -1.2141 177.1701 -90.7907 88.4884 27.6022 -153.1188 152.4781 -28.2429 179.4538 -1.1523 1.5757 -179.0304 -0.6886 179.7164 180.0096 0.4145 -179.5921 0.2352 -0.2666 179.5607 -0.7971 178.8889 179.5863 -0.7277 0.0564 179.5475 -178.2964 1.1948 -179.9388 0.0752 -0.3316 179.6825 0.0481 -179.8998 -179.7779 0.2742 179.2869 -0.0625 -0.3983 -179.7477 0.7567 -179.9047 -178.74 0.5986 -179.9948 0.0902 -0.0089 -179.9239 -179.8691 0.0453 0.0789 -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 = -0.0001|-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 = 0.0|-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 0 0 0 0 330.1433031999998 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352818 0.000000 4.068805 6.686114 0.000000 7.513475 12.368910 6.415262 0.000000 6.969361 11.064243 4.528604 2.795041 0.000000 7.069812 10.654202 4.027316 4.055775 1.260770 0.000000 4.631826 8.885656 2.785100 3.660386 2.465347 2.798759 0.000000 3.092769 6.009486 1.831561 6.909614 5.278764 4.890271 3.476750 0.000000 4.845142 8.344140 1.757905 4.797935 2.773812 2.416415 1.432723 2.792688 0.000000 2.722106 4.521684 2.629651 8.181144 6.674640 6.280025 4.676371 1.488178 4.050462 0.000000 5.871397 10.299502 4.071082 2.374436 1.406790 2.326956 1.428252 4.719243 2.423556 6.019632 0.000000 3.682015 8.316173 3.176039 4.128645 3.754608 4.218643 1.422967 3.582242 2.531296 4.465542 2.461143 0.000000 1.724832 3.979058 3.577892 8.492340 7.399588 7.202705 5.156317 2.538668 4.875930 1.404865 6.521022 4.548514 0.000000 4.013155 3.987572 3.247736 9.316969 7.532467 6.939135 5.734891 2.501619 4.849047 1.408944 7.055757 5.694566 2.411191 0.000000 6.239969 11.058867 5.237284 1.327873 2.469949 3.625404 2.452411 5.725337 3.734139 6.934286 1.430613 2.800777 7.200833 8.097973 0.000000 6.127327 9.316753 2.704275 4.939406 2.334270 1.409742 2.425509 3.701513 1.372511 5.015593 2.735314 3.758610 6.025204 5.583076 4.165905 0.000000 4.284372 9.252905 4.552832 3.622123 4.225983 5.002803 2.429204 4.817751 3.770622 5.635120 2.819262 1.377179 5.494726 6.932798 2.407852 4.852289 0.000000 5.591974 10.614945 5.448255 2.333002 3.735443 4.780415 2.835236 5.784405 4.265369 6.793649 2.455160 2.439653 6.788461 8.064502 1.376330 5.036811 1.420901 0.000000 2.672655 2.690175 4.715026 9.813934 8.748314 8.516953 6.473273 3.827395 6.160810 2.453055 7.859637 5.789812 1.397856 2.809545 8.508415 7.289318 6.663600 8.012398 0.000000 4.513322 2.695385 4.457007 10.538713 8.856100 8.285912 6.941539 3.792811 6.131551 2.441934 8.307691 6.731541 2.788927 1.394805 9.283276 6.916488 7.899406 9.125901 2.441156 0.000000 3.966757 1.720676 5.050426 10.742708 9.378938 8.972664 7.239123 4.288886 6.674857 2.801012 8.641416 6.752574 2.394378 2.406657 9.445779 7.650443 7.764079 9.084177 1.395333 1.398694 0.000000 2.619465 6.556990 2.457651 6.238189 4.979717 4.842425 3.076759 1.107728 2.847024 2.187076 4.239909 2.986586 2.723904 3.437856 5.053367 3.878260 4.056068 4.998142 4.112535 4.614225 4.860972 0.000000 4.018546 6.496823 2.440722 7.222851 5.354105 4.805853 3.998834 1.109217 3.126462 2.163874 5.048264 4.384196 3.369166 2.726781 6.150703 3.657781 5.595222 6.395067 4.550763 4.083057 4.807605 1.768070 0.000000 2.823008 7.262626 2.759845 5.222323 4.638719 4.891781 2.178690 3.067171 2.786607 3.648141 3.450039 1.093857 3.585910 4.884047 3.894482 4.145419 2.148027 3.431761 4.761860 5.806905 5.736468 2.607151 4.044531 0.000000 4.887442 4.847836 3.208160 9.352641 7.306064 6.557064 5.805505 2.699781 4.712215 2.166935 7.032556 6.026681 3.404897 1.092685 8.202152 5.190478 7.336072 8.349158 3.902216 2.152598 3.396585 3.760824 2.563089 5.349619 0.000000 6.659973 9.251655 2.913395 5.978055 3.271122 2.120257 3.451020 3.912975 2.186758 5.111468 3.825516 4.705169 6.283601 5.405046 5.255292 1.095489 5.876614 6.126395 7.462480 6.722604 7.625977 4.343188 3.664673 4.932817 4.818918 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74381 1.22404 0.97452 1.00947 1.08805 0.93080 1.79493 1.79223 1.80180 0.22725 0.22761 0.22740 0.83104 0.79592 0.91111 0.76605 0.71285 0.94356 0.74382 1.22404 0.97438 1.00992 1.08894 0.92440 1.78549 1.80252 1.80092 0.22810 0.22684 0.22758 0.71087 0.92620 0.89903 0.56728 0.92215 0.92690 0.74103 1.22735 0.97776 1.00726 1.07476 0.87183 1.79018 1.81109 1.79588 0.21204 0.20860 0.21142 0.59775 0.86649 0.66737 0.28282 0.86897 0.52434 1.13093 0.86133 1.02711 0.90495 1.13114 1.43860 1.37425 0.30911 0.48102 0.47730 1.15992 0.82998 0.91012 0.77615 1.16651 0.88573 0.82521 0.24200 -0.02932 0.24687 1.15995 0.83004 0.91331 0.77190 0.95366 1.10093 0.81768 0.04283 0.17082 0.26102 1.17433 0.81377 0.75750 0.40283 0.90906 0.93315 0.77798 -0.26747 -0.10284 0.17749 1.17422 0.81409 0.70957 0.86845 0.88510 0.95414 0.85167 0.12139 0.34522 0.14358 1.17432 0.81383 0.74707 0.58127 0.88523 0.95201 0.79077 -0.01360 0.05594 0.24312 1.17431 0.81395 0.75211 0.32805 0.89957 0.90339 0.81177 -0.13532 -0.33472 0.18060 1.17429 0.81379 0.75954 0.42645 0.91236 0.88059 0.81780 0.18196 0.03878 0.24148 1.17432 0.81395 0.75194 0.55000 0.95568 0.90571 0.77818 0.16638 0.03474 0.22359 1.17436 0.81381 0.74659 0.70004 0.87988 0.87079 0.84712 0.06414 0.01362 0.24660 1.17437 0.81402 0.75532 0.53414 0.90854 0.94336 0.77100 -0.00832 0.18562 0.22042 1.17441 0.81386 0.78557 0.24987 0.72067 0.98403 0.82744 0.02701 -0.05333 0.16257 1.17444 0.81396 0.76824 0.53276 0.85810 0.96869 0.75667 0.10721 0.19518 0.20346 1.17440 0.81407 0.75800 0.52557 0.90909 0.95723 0.74813 -0.03425 0.12060 0.22250 1.17431 0.81412 0.75078 0.55037 0.92561 0.93224 0.78880 0.10038 0.12232 0.23805 1.17432 0.81401 0.74991 0.50395 0.88968 0.94918 0.80077 -0.02352 0.14998 0.19505 1.17434 0.81407 0.75225 0.50874 0.92962 0.91556 0.78861 0.10155 0.02958 0.21284 1.17438 0.81398 0.75557 0.61185 0.81195 0.95704 0.83013 -0.04105 -0.00217 0.22734 0.50360 0.19481 0.50701 0.19256 0.50910 0.22583 0.51441 0.22798 0.50989 0.21203 0.51541 0.24115 0.50985 0.22274 0.50817 0.21124 0.51227 0.22563 4.3445 -2.5050 0.3709 5.0286 -167.9273 -133.3659 -143.2043 21.6643 5.1719 1.6182 -19.7614 14.7999 4.9615 21.6643 5.1719 1.6182 -63.2353 3.2865 23.2787 -32.6289 -44.5744 -11.2712 -71.1294 16.4846 -0.1865 7.3730 -12192.7601 -1979.1839 -346.3125 750.8023 225.3236 488.7506 26.2869 124.6965 17.5799 -2150.9910 -1951.5664 -416.5550 -20.6479 62.1378 89.8339 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 0 0 330.1433031999998 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530252 0.000000 3.984706 7.016417 0.000000 8.036513 12.948431 6.587475 0.000000 7.351760 11.471483 4.685979 2.770016 0.000000 7.390590 10.946714 4.140190 4.117974 1.348029 0.000000 4.897037 9.386151 2.878594 3.743834 2.516893 2.861282 0.000000 3.173863 6.155613 1.942137 6.968831 5.386593 5.017983 3.505104 0.000000 5.003096 8.725902 1.841058 4.872596 2.848263 2.469249 1.436135 2.885287 0.000000 2.818508 4.654245 2.810457 8.397433 6.860390 6.430961 4.872516 1.501672 4.230456 0.000000 6.240683 10.775384 4.180803 2.434014 1.396867 2.363870 1.453337 4.752874 2.438679 6.194115 0.000000 3.946947 8.973527 3.265653 4.223773 3.799410 4.287928 1.430296 3.581469 2.542451 4.715525 2.495820 0.000000 1.827043 4.084538 3.643031 8.916409 7.707195 7.438789 5.454487 2.568823 5.079551 1.417389 6.841836 4.926068 0.000000 4.118242 4.098307 3.581684 9.475380 7.673029 7.039441 5.953888 2.533021 5.071179 1.421779 7.206015 6.001024 2.416390 0.000000 6.668232 11.614577 5.348331 1.393795 2.433216 3.664145 2.470095 5.724793 3.748943 7.112265 1.435232 2.830026 7.569368 8.247119 0.000000 6.338336 9.615025 2.806600 4.963143 2.372166 1.395931 2.430927 3.853081 1.398354 5.183193 2.713548 3.778657 6.217626 5.754779 4.148709 0.000000 4.651261 9.992101 4.661784 3.702607 4.246466 5.073685 2.447079 4.804223 3.795011 5.885482 2.851184 1.396647 5.928287 7.223970 2.429920 4.872892 0.000000 6.022200 11.286530 5.560966 2.398014 3.722273 4.835961 2.852234 5.765840 4.285092 7.003140 2.474291 2.463419 7.203741 8.273750 1.389512 5.037594 1.429657 0.000000 2.765034 2.781773 4.836451 10.314027 9.087507 8.760385 6.838544 3.871090 6.405565 2.483365 8.238807 6.275220 1.407914 2.824383 8.960349 7.494499 7.231132 8.544956 0.000000 4.635480 2.792317 4.785279 10.809540 9.056962 8.415996 7.248733 3.842801 6.396304 2.478286 8.548135 7.163735 2.809069 1.409554 9.549651 7.105685 8.344504 9.480258 2.462136 0.000000 4.077024 1.816274 5.285453 11.163217 9.666774 9.166928 7.605008 4.339348 6.946178 2.837985 8.978992 7.255551 2.411280 2.421565 9.841794 7.853691 8.323189 9.575601 1.408106 1.408701 0.000000 2.726494 6.673286 2.495747 6.342242 5.169113 5.082385 3.094421 1.099912 2.957719 2.176709 4.316594 2.870774 2.758465 3.425050 5.068224 4.100461 3.932614 4.933894 4.147867 4.623536 4.884637 0.000000 4.191136 6.632334 2.481931 6.990353 5.210506 4.718841 3.791970 1.100107 3.027394 2.167305 4.814205 4.180045 3.438689 2.688867 5.872762 3.641765 5.360076 6.117178 4.621858 4.080719 4.847034 1.804725 0.000000 2.965805 7.998236 2.830363 5.318243 4.691290 4.957383 2.183382 3.086313 2.795021 3.962440 3.482803 1.094941 3.988984 5.299752 3.924581 4.173381 2.173566 3.460047 5.290652 6.353248 6.324522 2.433302 3.917127 0.000000 4.987189 4.959687 3.607805 9.362408 7.346937 6.580203 5.946016 2.718700 4.905807 2.170261 7.073832 6.245368 3.410466 1.095502 8.219494 5.335285 7.513275 8.425752 3.919879 2.167511 3.414874 3.729877 2.459939 5.693817 0.000000 6.782960 9.425030 2.954243 6.003000 3.317543 2.096305 3.440838 4.068374 2.179963 5.227332 3.803278 4.706661 6.380696 5.536202 5.237758 1.092990 5.885442 6.121956 7.552426 6.837440 7.722880 4.572671 3.733212 4.937335 4.969665 0.000000 4.417473 9.918670 5.276639 4.574050 5.340287 6.150982 3.441268 5.273795 4.696790 6.148931 3.945553 2.161860 5.938531 7.546294 3.413430 5.868372 1.094594 2.179359 7.138566 8.545574 8.344556 4.331763 5.951946 2.506456 7.973341 6.842472 0.000000 6.734138 12.117985 6.628483 2.620089 4.584869 5.787551 3.945823 6.753799 5.378195 7.943174 3.458059 3.455750 8.046748 9.244253 2.151973 6.094136 2.205207 1.093605 9.352137 10.418700 10.442755 5.859994 7.111505 4.367870 9.433458 7.183560 2.524674 0.000000 2.880785 2.921645 5.633453 10.816686 9.796737 9.565313 7.441565 4.749419 7.155375 3.469640 8.847101 6.701745 2.181533 3.916682 9.447080 8.326295 7.520065 8.887753 1.092305 3.453458 2.183980 4.855006 5.575287 5.674042 5.012179 8.455673 7.270807 9.614651 0.000000 5.728346 2.928319 5.562395 11.649758 9.755587 9.010837 8.107089 4.715649 7.148722 3.468159 9.360256 8.132980 3.902072 2.183057 10.426576 7.708384 9.346167 10.438821 3.449869 1.093011 2.178654 5.570110 4.778248 7.359852 2.507614 7.309228 9.592274 11.397715 4.353989 0.000000 0.6173764 0.0982107 0.0869887 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= 233 233 233 233 233 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9858 LenP2D= 30510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2102.90895621623 -2102.95027542496 -0.041319208724 -2103.11958814082 -0.169312715859 -2103.10557829370 0.014009847111 -2103.17972347712 -0.074145183411 -2103.19259130559 -0.012867828470 -2103.19308131090 -0.000490005315 -2103.19317542362 -0.000094112716 -2103.19318315157 -0.000007727956 -2103.19330594706 -0.000122795483 -2103.19330536251 0.000000584548 -2103.19330627526 -0.000000912757 -2103.19330660460 -0.000000329333 -2103.19330663889 -0.000000034288 -2103.19330664032 -0.000000001432 -2103.19330664044 -0.000000000121 -2103.19330664054 -0.000000000097 -2103.19330664 17 2.097162912601e+03 -8.790190885870e+03 2.675985386716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70924022e+00 -9.85551701e-01 1.45927481e-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 29 30 17 17 16 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.029451831 -0.034932310 0.007649568 0.042910423 -0.011656755 -0.012170633 0.019377069 0.009729617 -0.033361708 -0.052918937 0.006195402 0.011176860 -0.054797682 -0.063784324 0.006880940 0.037983810 0.071594993 -0.002905103 -0.000627881 -0.006759506 0.000160029 -0.001156754 -0.002638363 0.029681281 -0.010467743 -0.002325437 0.002533983 0.003748180 -0.000203623 0.009514046 0.004286309 0.002346194 -0.000546181 0.016366792 0.008814034 -0.003305188 0.020872099 0.020906609 -0.005212187 -0.001511625 0.004794385 0.001246378 0.033849326 0.009630072 -0.006049930 -0.013209174 0.005339662 0.002407781 -0.006139459 -0.013804085 0.000407310 0.007392004 -0.012440613 -0.002439579 0.000932981 -0.004768674 -0.000699861 0.004482682 0.008102672 -0.001526287 -0.022735248 0.007042283 0.006368817 0.002797397 0.000312744 -0.005700236 0.001526084 -0.000395892 -0.004537842 -0.000426179 0.000711355 -0.000256286 -0.001330707 0.001366491 0.000679934 -0.000993028 -0.003301414 -0.000066392 0.001344122 -0.000939738 -0.000503814 -0.003901215 0.000760205 0.000798952 0.000138651 -0.000421856 0.000086362 0.001659536 0.000725871 -0.000311016 0.071594993 0.017554003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2103.22280574842 -2103.22318010202 -0.000374353599 -2103.22317447912 0.000005622897 -2103.22318282567 -0.000008346543 -2103.22328377156 -0.000100945890 -2103.22328338330 0.000000388253 -2103.22328372726 -0.000000343954 -2103.22328410968 -0.000000382422 -2103.22328419770 -0.000000088018 -2103.22328419996 -0.000000002263 -2103.22328420014 -0.000000000176 -2103.22328420013 0.000000000005 -2103.22328420010 0.000000000034 -2103.22328420 13 2.095795767026e+03 -8.687021169361e+03 2.625223791765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733412 -100.726020 -88.112307 -24.291169 -14.054102 -14.052693 -10.017783 -10.001861 -9.998189 -9.977448 -9.976559 -9.966128 -9.964580 -9.962788 -9.960785 -9.953894 -9.950415 -9.948137 -9.947955 -9.944277 -9.938212 -9.212380 -9.204996 -7.712863 -7.038094 -7.030909 -7.024390 -7.024157 -7.017003 -7.016529 -5.736512 -5.731811 -5.721248 -1.123773 -0.956033 -0.851924 -0.822989 -0.816119 -0.790835 -0.780403 -0.751896 -0.740356 -0.709425 -0.706278 -0.689401 -0.641548 -0.617709 -0.609736 -0.591249 -0.562859 -0.553298 -0.516048 -0.510407 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0.508749 0.510310 0.520229 0.526277 0.547861 0.561605 0.571175 0.583352 0.586482 0.592356 0.610028 0.626443 0.632047 0.640586 0.644999 0.658405 0.673220 0.679444 0.686166 0.693979 0.711219 0.714938 0.747872 0.755489 0.758763 0.777172 0.786202 0.808242 0.828731 0.863689 0.868416 0.902713 0.911872 0.913623 0.928668 0.936211 0.956447 0.970996 0.983661 0.987253 1.004951 1.019577 1.055409 1.073746 1.093873 1.110010 1.128217 1.142955 1.152852 1.166167 1.174691 1.214115 1.260288 1.268906 1.310805 1.364369 1.394027 1.426782 1.485513 1.930654 5.126079 5.161404 5.222133 5.849538 5.860351 5.882893 5.885880 5.889473 5.935998 7.450500 8.757411 8.843527 22.214778 22.262603 22.467910 22.470262 22.511681 22.534395 22.568903 22.585172 22.602903 22.637942 22.644531 22.647722 22.694463 22.739854 22.741038 31.419220 31.532491 52.977538 191.701986 217.652595 217.755436 137.016851 137.016877 121.096100 37.167419 22.046331 22.047086 15.956203 15.955627 15.956581 15.954266 15.951992 15.953255 15.955213 15.956131 15.953517 15.953777 15.954866 15.954727 15.955531 15.954303 15.953763 21.398211 21.398133 18.393411 20.479215 20.478916 20.497665 20.497384 20.497646 20.497822 17.453227 17.460647 17.474226 3.658034 1.979758 1.816758 1.635362 2.491809 1.893273 2.273210 1.871453 1.855777 1.922359 1.855220 2.119791 1.819417 1.698203 1.834686 1.528514 1.887780 1.838280 1.638461 1.781527 1.381590 1.559550 1.333936 1.912750 1.686296 1.399638 1.468272 1.499749 1.498553 1.492017 1.622822 1.283031 1.834495 1.379213 1.687778 1.601931 1.680389 1.573007 1.543270 1.919557 2.263787 2.135594 1.783550 2.370429 1.885497 2.282413 1.788338 1.305476 1.595842 1.755046 1.659265 1.869896 2.208312 1.779049 1.602386 1.703071 1.507227 2.644832 1.761230 1.977319 2.740172 2.208355 2.044531 2.510078 1.702696 1.497782 1.518811 1.834923 1.510028 1.424290 1.559142 1.335761 1.326979 1.474567 1.443492 1.552241 1.844671 1.795350 1.275842 1.067857 1.487889 1.332247 1.542511 1.252270 1.458019 1.367969 1.509668 1.464491 1.361082 1.333198 1.631397 2.046299 1.530115 1.464267 1.616419 1.452630 1.805738 2.116615 1.589418 1.830652 1.753001 1.981230 1.998236 2.058222 1.840961 1.681235 1.668047 2.026020 1.908722 1.956185 1.926426 1.790562 2.098276 1.793025 2.125538 1.947256 1.802524 2.205736 2.008615 2.263719 1.954168 2.431905 1.829204 2.357069 2.495261 1.948408 1.994209 2.280300 2.519843 2.785149 2.098145 2.202446 2.644699 3.158309 2.663394 2.378246 2.562792 3.012626 2.444434 2.672724 2.779787 2.152626 2.618265 2.906360 2.854543 2.519234 2.603873 2.484907 2.706898 2.307595 2.688577 2.308205 2.546290 2.787477 2.621064 2.566264 2.769214 3.012045 3.247922 2.794874 3.031069 2.904022 2.914800 3.071222 2.976031 3.135889 3.046309 2.973886 3.204077 3.256655 3.187230 2.992717 2.823451 3.083057 2.839273 3.088158 3.286852 3.081193 2.847524 2.905949 2.880059 3.735444 3.027266 2.977654 3.976228 6.421538 13.874583 13.842997 13.879939 16.517144 16.514862 16.526152 16.572783 16.562299 16.514999 29.763947 34.838665 34.899843 57.410480 57.405861 57.407053 57.406007 57.402126 57.406710 57.409578 57.404296 57.400221 57.388628 57.395890 57.400834 57.396655 57.380632 57.383239 80.092293 80.042817 135.434611 495.277835 561.885756 562.001561 2.095795767026D+03 PT2939.800S 2018-02-14T16:11:44.000+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 29 30 Cl Cl S F N N C C C C C C C C C C C C C C C H H H H H H H H H -0.002419 0.010621 0.263057 -0.135750 -0.013167 -0.022124 0.424193 -0.867436 -0.229971 0.606291 -0.247043 -0.354492 -0.356952 -0.298470 0.307901 -0.378726 -0.195341 -0.396996 -0.203334 -0.227158 -0.139004 0.301595 0.300428 0.265065 0.257614 0.278082 0.243439 0.267410 0.280591 0.262094 0.00000 -14.05269 -10.01778 -10.00186 -9.99819 -9.97745 -9.97656 -9.96613 -9.96458 -9.96279 -9.96079 -9.95389 -9.95042 -9.94814 -9.94795 -9.94428 -9.93821 -9.21238 -9.20500 -7.71286 -7.03809 -7.03091 -7.02439 -7.02416 -7.01700 -7.01653 -5.73651 -5.73181 -5.72125 -1.12377 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73341 -100.72602 -88.11231 -24.29117 -14.05410 -14.05269 -10.01778 -10.00186 -9.99819 -9.97745 -9.97656 -9.96613 -9.96458 -9.96279 -9.96079 -9.95389 -9.95042 -9.94814 -9.94795 -9.94428 -9.93821 -9.21238 -9.20500 -7.71286 -7.03809 -7.03091 -7.02439 -7.02416 -7.01700 -7.01653 -5.73651 -5.73181 -5.72125 -1.12377 -0.95603 -0.85192 -0.82299 -0.81612 -0.79083 -0.78040 -0.75190 -0.74036 -0.70943 -0.70628 -0.68940 -0.64155 -0.61771 -0.60974 -0.59125 -0.56286 -0.55330 -0.51605 -0.51041 -0.48765 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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0.22486 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 29 30 Cl Cl S F N N C C C C C C C C C C C C C C C H H H H H H H H H -0.048214 -0.029021 0.214233 -0.164391 -0.035059 -0.037160 0.471244 -0.818840 -0.238699 0.608806 -0.220883 -0.382261 -0.281892 -0.343563 0.297491 -0.351655 -0.203895 -0.373470 -0.200952 -0.217759 -0.099096 0.300387 0.294139 0.274337 0.251781 0.273802 0.243101 0.266633 0.285699 0.265158 0.00000 1.77563190e+00 -1.07715304e+00 2.43621719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5132 -2.7378 0.6192 5.3149 -170.0208 -135.4626 -144.3369 23.9896 6.5127 1.7071 -20.0807 14.4775 5.6032 23.9896 6.5127 1.7071 -88.7153 -7.5319 46.8980 -37.9078 -57.6344 -1.1397 -74.5815 14.5216 12.5940 19.1083 -13534.5303 -1981.0191 -367.5173 745.7989 280.4990 488.1101 0.4423 131.5421 -3.8142 -2326.0042 -2155.0111 -407.9585 12.4296 59.7530 76.0753 0 -2103.2232842 4.458E-9 1.645E-4 -14.9295388,10.7636716,4.1658672,17.8356546,4.8420358,1.2692229 C01 [X(C15H9Cl2F1N2S1)] 1.7756319 -1.077153 0.2436217 @ 0.000046385 -0.000039684 0.000022391 0.000129011 -0.000035963 -0.000029822 0.000235538 0.000073983 0.000136050 -0.000206528 0.000001341 0.000063901 -0.000145052 0.000479174 0.000009554 -0.000386300 -0.000065442 0.000128895 -0.000418026 -0.000125383 0.000100713 -0.000347482 0.000010295 -0.000284072 -0.000177637 0.000239182 -0.000026006 0.000256606 0.000152425 0.000100035 0.000451598 -0.000597361 -0.000146596 0.000144469 0.000167373 -0.000030834 0.000045657 -0.000185458 -0.000091435 -0.000095847 -0.000102489 0.000034600 0.000101460 0.000267284 0.000009859 0.000486732 -0.000266449 -0.000086713 -0.000204982 -0.000044440 0.000047328 0.000171237 -0.000175209 -0.000068234 -0.000090045 0.000157206 0.000043637 0.000032124 -0.000003598 0.000005524 -0.000027810 0.000014744 0.000008881 0.000016134 0.000010187 0.000082785 0.000097583 0.000034864 -0.000030150 -0.000077884 0.000002394 0.000021382 0.000001731 0.000009903 -0.000015179 -0.000046842 0.000030005 -0.000012310 0.000014249 -0.000009003 0.000007059 -0.000014104 0.000007923 0.000016386 0.000015036 -0.000014393 -0.000016642 -0.000007012 0.000006589 -0.000000989 330.1433031999998 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000254094 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl2FN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1433031999998 0 1 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21510.inp" -scrdir="/scratch/" chk=000254094-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 000254094 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 35 35 32 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 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 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 3 0 1 2 2 0 0 0 0 0 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 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| 0.000584 0.000163 0.044120 0.012220 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.517723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.7783699889 252 576 252 86 86 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 30 30 30 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 0 0 330.1433031999998 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530252 0.000000 3.984705 7.016416 0.000000 8.036512 12.948430 6.587475 0.000000 7.351759 11.471483 4.685979 2.770015 0.000000 7.390590 10.946714 4.140190 4.117973 1.348029 0.000000 4.897037 9.386151 2.878594 3.743833 2.516893 2.861282 0.000000 3.173862 6.155612 1.942137 6.968831 5.386594 5.017983 3.505104 0.000000 5.003096 8.725901 1.841059 4.872596 2.848263 2.469249 1.436135 2.885288 0.000000 2.818508 4.654245 2.810457 8.397432 6.860390 6.430961 4.872517 1.501672 4.230456 0.000000 6.240682 10.775384 4.180803 2.434014 1.396867 2.363870 1.453337 4.752874 2.438679 6.194114 0.000000 3.946946 8.973526 3.265653 4.223772 3.799410 4.287927 1.430296 3.581469 2.542451 4.715525 2.495820 0.000000 1.827043 4.084537 3.643031 8.916409 7.707196 7.438789 5.454488 2.568823 5.079551 1.417390 6.841837 4.926068 0.000000 4.118243 4.098307 3.581684 9.475380 7.673029 7.039441 5.953888 2.533020 5.071179 1.421779 7.206015 6.001024 2.416391 0.000000 6.668232 11.614577 5.348331 1.393794 2.433215 3.664145 2.470095 5.724793 3.748943 7.112265 1.435232 2.830027 7.569369 8.247119 0.000000 6.338337 9.615025 2.806600 4.963142 2.372165 1.395931 2.430927 3.853082 1.398354 5.183193 2.713548 3.778657 6.217627 5.754779 4.148709 0.000000 4.651261 9.992100 4.661784 3.702607 4.246465 5.073684 2.447078 4.804223 3.795010 5.885481 2.851184 1.396647 5.928287 7.223970 2.429920 4.872892 0.000000 6.022200 11.286530 5.560966 2.398014 3.722273 4.835961 2.852233 5.765841 4.285093 7.003140 2.474291 2.463420 7.203742 8.273750 1.389512 5.037595 1.429657 0.000000 2.765035 2.781773 4.836451 10.314027 9.087507 8.760386 6.838545 3.871090 6.405566 2.483365 8.238807 6.275220 1.407913 2.824384 8.960349 7.494500 7.231131 8.544956 0.000000 4.635480 2.792317 4.785278 10.809539 9.056961 8.415996 7.248733 3.842800 6.396304 2.478285 8.548134 7.163734 2.809069 1.409554 9.549651 7.105685 8.344503 9.480258 2.462136 0.000000 4.077024 1.816275 5.285452 11.163216 9.666773 9.166927 7.605008 4.339347 6.946178 2.837984 8.978991 7.255551 2.411280 2.421565 9.841794 7.853691 8.323188 9.575601 1.408106 1.408701 0.000000 2.726493 6.673285 2.495746 6.342241 5.169113 5.082386 3.094421 1.099913 2.957719 2.176709 4.316594 2.870774 2.758465 3.425050 5.068225 4.100462 3.932613 4.933894 4.147867 4.623536 4.884636 0.000000 4.191136 6.632333 2.481931 6.990352 5.210506 4.718842 3.791970 1.100107 3.027394 2.167305 4.814204 4.180044 3.438690 2.688867 5.872763 3.641765 5.360076 6.117178 4.621858 4.080718 4.847033 1.804724 0.000000 2.965804 7.998236 2.830363 5.318243 4.691289 4.957383 2.183382 3.086313 2.795021 3.962439 3.482803 1.094941 3.988984 5.299752 3.924582 4.173381 2.173566 3.460047 5.290652 6.353248 6.324521 2.433301 3.917126 0.000000 4.987190 4.959686 3.607805 9.362408 7.346938 6.580204 5.946017 2.718700 4.905807 2.170262 7.073832 6.245369 3.410467 1.095502 8.219495 5.335286 7.513275 8.425753 3.919880 2.167511 3.414874 3.729878 2.459940 5.693817 0.000000 6.782959 9.425029 2.954243 6.003000 3.317544 2.096306 3.440838 4.068375 2.179963 5.227332 3.803279 4.706660 6.380696 5.536201 5.237758 1.092990 5.885442 6.121957 7.552426 6.837439 7.722879 4.572671 3.733212 4.937335 4.969665 0.000000 4.417473 9.918670 5.276639 4.574050 5.340287 6.150981 3.441267 5.273795 4.696790 6.148931 3.945553 2.161860 5.938531 7.546294 3.413430 5.868372 1.094594 2.179359 7.138567 8.545574 8.344556 4.331764 5.951946 2.506456 7.973341 6.842472 0.000000 6.734137 12.117985 6.628483 2.620089 4.584869 5.787551 3.945822 6.753800 5.378196 7.943174 3.458059 3.455751 8.046749 9.244253 2.151974 6.094136 2.205208 1.093605 9.352138 10.418700 10.442754 5.859994 7.111506 4.367870 9.433459 7.183560 2.524674 0.000000 2.880785 2.921645 5.633452 10.816685 9.796737 9.565313 7.441564 4.749418 7.155374 3.469639 8.847100 6.701745 2.181531 3.916682 9.447080 8.326295 7.520064 8.887753 1.092304 3.453457 2.183979 4.855005 5.575286 5.674042 5.012179 8.455672 7.270807 9.614650 0.000000 5.728347 2.928319 5.562395 11.649757 9.755587 9.010837 8.107090 4.715648 7.148722 3.468159 9.360256 8.132980 3.902072 2.183057 10.426577 7.708385 9.346167 10.438821 3.449870 1.093012 2.178655 5.570110 4.778247 7.359852 2.507614 7.309228 9.592274 11.397715 4.353989 0.000000 C15H9Cl2FN2S 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 0 0 330.1433031999998 AuxInfo=1/0/N:17,12,18,14,20,19,16,8,10,21,7,13,15,9,11,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:30ClClSFN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s3;s3s7;s8;s5s7;s7;s1s10;s10;s4s11;s6s9;s12;s15s17;s13;s14;s2s19s20;s8;s8;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6173764 0.0982107 0.0869887 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= 12246 NPrTT= 61191 LenC2= 9858 LenP2D= 30510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2102.96261905352 -2102.98156527545 -0.018946221924 -2103.14529269561 -0.163727420168 -2103.11516040564 0.030132289976 -2103.19880670717 -0.083646301527 -2103.22237990962 -0.023573202449 -2103.22302149383 -0.000641584214 -2103.22315921303 -0.000137719200 -2103.22318936938 -0.000030156347 -2103.22330817956 -0.000118810187 -2103.22330717026 0.000001009302 -2103.22330850923 -0.000001338964 -2103.22330869537 -0.000000186148 -2103.22330877313 -0.000000077751 -2103.22330877678 -0.000000003654 -2103.22330877712 -0.000000000336 -2103.22330877713 -0.000000000011 -2103.22330877717 -0.000000000039 -2103.22330878 18 2.095795611353e+03 -8.687020853234e+03 2.625223563115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225671. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.54D-14 1.08D-09 XBig12= 8.25D+02 1.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.54D-14 1.08D-09 XBig12= 2.72D+02 3.28D+00. 90 vectors produced by pass 2 Test12= 1.54D-14 1.08D-09 XBig12= 1.39D+00 1.75D-01. 90 vectors produced by pass 3 Test12= 1.54D-14 1.08D-09 XBig12= 2.23D-03 4.31D-03. 86 vectors produced by pass 4 Test12= 1.54D-14 1.08D-09 XBig12= 6.49D-07 6.05D-05. 24 vectors produced by pass 5 Test12= 1.54D-14 1.08D-09 XBig12= 7.26D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.08D-09 XBig12= 1.24D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.643 -11.208 230.829 13.698 6.688 100.022 624.779 -3.516 538.342 53.675 20.334 180.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2432.300S 2018-02-14T16:22:02.000+01:00 -100.73342 -100.72602 -88.11230 -24.29117 -14.05410 -14.05269 -10.01779 -10.00186 -9.99819 -9.97745 -9.97656 -9.96613 -9.96458 -9.96279 -9.96079 -9.95390 -9.95042 -9.94814 -9.94796 -9.94428 -9.93822 -9.21239 -9.20500 -7.71286 -7.03810 -7.03091 -7.02440 -7.02416 -7.01701 -7.01653 -5.73651 -5.73181 -5.72125 -1.12377 -0.95603 -0.85193 -0.82299 -0.81612 -0.79084 -0.78040 -0.75190 -0.74036 -0.70943 -0.70628 -0.68940 -0.64155 -0.61771 -0.60974 -0.59125 -0.56286 -0.55330 -0.51605 -0.51041 -0.48765 -0.47846 -0.47431 -0.45810 -0.44358 -0.44091 -0.42498 -0.42440 -0.41932 -0.41477 -0.40498 -0.39971 -0.38844 -0.38090 -0.37057 -0.36786 -0.35982 -0.35350 -0.33947 -0.33750 -0.33201 -0.32458 -0.30415 -0.29922 -0.29081 -0.28988 -0.27539 -0.27367 -0.25782 -0.24519 -0.23576 -0.22553 -0.19640 -0.12816 -0.08890 -0.08679 -0.07889 -0.05871 -0.05066 -0.02308 -0.01731 -0.00146 0.00829 0.03849 0.06025 0.08869 0.08939 0.09723 0.10154 0.10944 0.11453 0.12007 0.12526 0.12748 0.13580 0.14461 0.14909 0.16165 0.16465 0.19355 0.19695 0.20484 0.21659 0.22676 0.23065 0.23311 0.23944 0.25028 0.25522 0.26291 0.27127 0.27687 0.27967 0.29199 0.30286 0.30481 0.31727 0.31826 0.32129 0.32763 0.32886 0.33102 0.33356 0.33902 0.34935 0.35317 0.36137 0.36384 0.36536 0.36823 0.37342 0.38063 0.38391 0.39412 0.39889 0.40067 0.40399 0.41005 0.43635 0.44653 0.45212 0.46342 0.47663 0.48712 0.49052 0.49315 0.50873 0.51030 0.52022 0.52626 0.54786 0.56160 0.57116 0.58335 0.58647 0.59235 0.61003 0.62643 0.63204 0.64059 0.64500 0.65840 0.67321 0.67945 0.68616 0.69398 0.71122 0.71492 0.74784 0.75550 0.75878 0.77716 0.78618 0.80822 0.82873 0.86369 0.86842 0.90271 0.91187 0.91362 0.92867 0.93622 0.95645 0.97099 0.98365 0.98724 1.00495 1.01956 1.05540 1.07373 1.09387 1.11001 1.12822 1.14296 1.15285 1.16617 1.17470 1.21411 1.26029 1.26890 1.31081 1.36436 1.39403 1.42678 1.48550 1.93067 5.12608 5.16141 5.22214 5.84954 5.86036 5.88289 5.88587 5.88945 5.93599 7.45050 8.75740 8.84352 22.21477 22.26260 22.46791 22.47026 22.51168 22.53440 22.56890 22.58517 22.60290 22.63794 22.64453 22.64772 22.69446 22.73985 22.74104 31.41922 31.53249 52.97754 191.70199 217.65259 217.75543 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 29 30 Cl Cl S F N N C C C C C C C C C C C C C C C H H H H H H H H H -0.048205 -0.029011 0.214222 -0.164397 -0.035048 -0.037155 0.471176 -0.818780 -0.238706 0.608850 -0.220903 -0.382216 -0.281933 -0.343574 0.297548 -0.351658 -0.203918 -0.373474 -0.200916 -0.217754 -0.099130 0.300368 0.294120 0.274327 0.251767 0.273795 0.243110 0.266643 0.285693 0.265159 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 18 19 20 21 Cl Cl S F N N C C C C C C C C C C C C C C C -0.048205 -0.029011 0.214222 -0.164397 -0.035048 -0.037155 0.471176 -0.224292 -0.238706 0.608850 -0.220903 -0.107888 -0.281933 -0.091807 0.297548 -0.077863 0.039192 -0.106831 0.084777 0.047405 -0.099130 0.00000 1.81679831e+00 9.95767891e-01 -2.83753568e-01 3.48643007e+02 -1.12080643e+01 2.30828524e+02 1.36975627e+01 6.68777271e+00 1.00022367e+02 -3.3771 -0.0024 -0.0022 -0.0022 3.8881 6.7707 16.9915 27.0716 30.2310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9345 27.0509 30.2255 54.3412 61.2693 98.6524 134.8985 164.4779 170.2873 186.7347 188.0860 199.5241 259.3828 269.8484 281.9924 314.6215 357.5336 371.6586 400.3692 433.8251 446.2039 456.5101 467.5270 487.1207 504.8559 529.7444 539.1474 585.4225 597.7631 624.7487 638.3835 662.3293 689.2944 732.6292 769.2330 781.1708 792.0747 819.8989 827.0262 836.3435 865.5305 866.3207 889.7921 905.0969 909.7677 958.6562 986.6701 1020.3309 1026.0804 1065.0815 1080.4383 1083.6651 1108.5778 1125.0732 1156.6037 1180.2697 1200.7528 1220.0040 1233.0299 1237.6812 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