Gaussian 09 GINC-KIMIK2073 CBGUSER 000211599 EM64L-G09RevD.01 19-Nov-2017 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 375.0015999999999 0 1 AuxInfo=1/0/N:12,13,19,10,11,18,15,16,17,8,14,9,1,3,2,6,7,5,4/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrClClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13124.inp" -scrdir="/scratch/" chk=000211599.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 000211599 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 79 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 2 3 4 4 4 4 5 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 19 16 14 17 5 6 7 8 9 10 11 14 15 12 20 13 21 16 22 16 23 18 17 24 19 19 25 26 1.9084 1.7103 1.7241 1.732 1.4355 1.4303 1.714 1.3614 1.4004 1.4008 1.4125 1.4006 1.3979 1.0976 1.3973 1.0978 1.3976 1.0924 1.3981 1.0924 1.3947 1.3958 1.097 1.3973 1.3993 1.092 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 10 5 5 14 8 8 12 8 8 13 10 10 16 11 11 16 2 2 9 9 9 17 1 1 12 3 3 15 14 14 19 17 17 18 4 4 4 4 4 4 5 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 6 7 8 7 8 8 9 10 11 11 14 15 15 12 20 20 13 21 21 16 22 22 16 23 23 9 18 18 17 24 24 12 13 13 15 19 19 19 25 25 18 26 26 105.7364 105.4385 96.7847 121.3917 111.8799 112.1044 122.1174 119.8433 119.803 120.352 115.4744 123.7517 120.7051 120.0349 120.3997 119.5648 120.0519 120.3307 119.6167 118.9649 120.071 120.9639 118.956 120.1048 120.9391 119.2792 120.4582 120.2621 117.5823 121.5573 120.8513 119.1928 119.1675 121.6396 118.5726 118.7025 122.7243 119.7316 120.0005 120.2674 118.9914 120.6389 120.3696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 5 6 6 7 7 4 4 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 23 2 2 9 9 9 9 24 24 3 3 15 15 14 14 25 25 4 4 4 4 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 18 18 5 5 5 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 9 9 9 10 11 10 11 10 11 14 15 12 20 12 20 13 21 13 21 2 18 2 18 17 24 17 24 16 22 16 22 16 23 16 23 1 13 1 13 1 12 1 12 19 25 19 25 3 19 3 19 18 26 18 26 17 26 17 26 59.1285 -70.6069 174.1796 85.1336 -94.3995 -164.8613 15.6056 -24.6012 155.8657 148.0865 -34.9188 -179.7917 0.4904 -0.2613 -179.9791 179.8231 -0.4958 0.2924 179.9735 -2.4285 177.3269 -179.5224 0.233 -177.4006 1.5128 -0.5563 178.3572 0.1592 -179.9948 179.8794 -0.2746 -0.2203 179.9295 -179.9037 0.2461 179.9743 -0.0915 0.1298 -179.9361 -179.9437 0.1221 -0.0948 179.971 -179.9684 -0.2109 0.2791 -179.9634 -179.889 0.3924 1.1894 -178.5292 -179.6133 0.3366 0.1049 -179.9452 -0.4431 179.607 179.8001 -0.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 9730 NPrTT= 47680 LenC2= 8265 LenP2D= 25551. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.27D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00896 0.01437 0.01889 0.01959 0.02060 0.02086 0.02093 0.02097 0.02107 0.02112 0.02114 0.02118 0.02118 0.02119 0.02120 0.02125 0.02134 0.02137 0.02248 0.02557 0.08021 0.10069 0.12923 0.15341 0.15817 0.15998 0.16000 0.16005 0.16014 0.16066 0.16088 0.18248 0.18635 0.19816 0.22024 0.22156 0.22917 0.23565 0.23836 0.24390 0.24806 0.24997 0.25020 0.25247 0.25710 0.26781 0.30119 0.32798 0.33932 0.33982 0.34078 0.34396 0.34538 0.34556 0.34626 0.34898 0.41513 0.41717 0.41965 0.42121 0.45047 0.45548 0.45666 0.45937 0.46018 0.46190 0.46520 0.50655 0.51663 0.65245 1.03846 RFO step: Lambda=-4.74095888D-07. 1 2 3 0.00215840 0.00000281 0.00000000 0.00000125 0.00000020 0.00000020 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 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 D59 3.69229 3.41740 3.43683 3.89225 3.06596 3.06853 3.53699 2.58934 2.65375 2.65358 2.70169 2.69934 2.66861 2.06779 2.66952 2.06776 2.67077 2.06560 2.66963 2.06555 2.65716 2.64610 2.06648 2.67075 2.67087 2.06621 2.06589 1.89488 1.86962 1.69959 2.11537 1.90449 1.93309 1.99480 2.06164 2.05565 2.16588 2.12427 2.08951 2.06854 2.05516 2.11347 2.11452 2.05589 2.11055 2.11662 2.08015 2.09710 2.10592 2.07932 2.09731 2.10656 2.08782 2.07937 2.11571 2.08461 2.06673 2.13181 2.07653 2.07674 2.12991 2.08317 2.07236 2.12765 2.09088 2.09701 2.09527 2.07874 2.10416 2.10028 1.74873 -0.56347 -2.56095 1.48101 -1.66583 -2.83646 0.29989 -0.46509 2.67126 1.62871 -1.55803 3.12391 -0.00916 -0.01208 3.13805 -3.12657 -0.00165 0.00944 3.13435 -0.04361 3.07213 -3.14058 -0.02484 -3.07814 0.05335 0.01974 -3.13196 0.00996 -3.13634 -3.14017 -0.00328 -0.00474 3.13741 -3.12960 0.01255 3.13812 -0.00611 0.00125 3.14021 -3.14081 0.00342 0.00022 -3.13874 3.13329 -0.01379 0.01743 -3.12965 3.13200 -0.00779 0.00090 -3.13889 -3.13974 0.00366 0.00006 -3.13972 -0.00476 3.13502 -3.14087 -0.00109 0.00006 0.00004 0.00004 -0.00022 0.00008 -0.00004 -0.00007 0.00014 0.00003 0.00005 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00011 -0.00007 -0.00003 0.00009 -0.00006 0.00008 -0.00006 0.00009 -0.00003 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00006 0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00009 0.00010 -0.00177 0.00004 0.00005 -0.00017 0.00060 0.00000 0.00022 -0.00005 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00007 0.00002 0.00007 0.00003 0.00002 0.00027 0.00001 -0.00004 -0.00003 0.00010 -0.00002 0.00019 -0.00009 0.00047 -0.00023 -0.00005 -0.00012 -0.00026 0.00010 0.00011 -0.00021 0.00026 -0.00025 0.00000 0.00012 -0.00014 0.00002 0.00012 -0.00015 0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00030 -0.00014 -0.00017 0.00019 -0.00031 0.00013 0.00006 0.00002 -0.00008 0.00021 0.00007 -0.00028 0.00020 -0.00011 -0.00009 0.00006 -0.00001 -0.00004 -0.00124 -0.00101 -0.00105 -0.00174 -0.00180 -0.00135 -0.00140 -0.00182 -0.00188 -0.00022 -0.00006 0.00049 -0.00038 0.00055 -0.00032 -0.00034 -0.00020 -0.00039 -0.00026 -0.00004 0.00005 -0.00020 -0.00010 0.00016 0.00044 0.00033 0.00061 -0.00035 -0.00062 0.00052 0.00024 0.00005 0.00033 -0.00009 0.00020 -0.00046 0.00003 -0.00018 0.00031 0.00061 0.00013 0.00033 -0.00016 -0.00005 -0.00031 -0.00015 -0.00041 -0.00020 -0.00029 -0.00049 -0.00059 -0.00007 0.00041 0.00003 0.00051 0.00019 -0.00029 0.00045 -0.00003 0.00005 0.00015 0.00002 -0.00184 -0.00008 -0.00018 -0.00027 0.00031 0.00011 -0.00003 -0.00006 -0.00018 -0.00002 0.00003 -0.00005 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00007 -0.00005 0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00027 0.00045 -0.00022 -0.00010 0.00021 -0.00009 0.00044 -0.00015 0.00018 -0.00004 -0.00014 -0.00014 0.00026 0.00001 0.00000 -0.00001 0.00003 -0.00008 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00019 -0.00005 -0.00015 -0.00011 -0.00002 0.00013 0.00003 -0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 -0.00145 -0.00141 -0.00179 -0.00174 -0.00182 -0.00178 0.00251 0.00202 -0.00026 0.00035 -0.00030 0.00030 0.00017 0.00015 0.00022 0.00019 0.00050 -0.00033 0.00099 0.00016 0.00016 0.00036 -0.00032 -0.00012 0.00028 0.00051 -0.00033 -0.00010 -0.00010 -0.00025 -0.00007 -0.00022 0.00019 -0.00018 -0.00004 -0.00042 -0.00028 0.00009 -0.00014 0.00024 -0.00071 -0.00036 0.00011 0.00046 0.00015 0.00021 -0.00005 0.00001 0.00012 -0.00041 0.00006 -0.00047 -0.00023 0.00031 -0.00058 -0.00004 0.00040 0.00007 0.00012 -0.00361 -0.00003 -0.00013 -0.00044 0.00092 0.00012 0.00019 -0.00010 -0.00017 -0.00001 -0.00002 -0.00003 0.00002 0.00006 0.00001 0.00010 0.00001 0.00009 0.00021 0.00001 0.00001 -0.00003 0.00007 0.00001 -0.00008 0.00035 0.00025 -0.00033 0.00015 -0.00021 0.00018 -0.00005 0.00029 -0.00024 0.00012 -0.00039 0.00026 0.00013 -0.00014 0.00002 0.00016 -0.00022 0.00007 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00049 -0.00019 -0.00032 0.00008 -0.00033 0.00026 0.00009 -0.00003 -0.00005 0.00027 0.00002 -0.00029 0.00016 -0.00006 -0.00010 0.00012 -0.00005 -0.00007 -0.00127 -0.00105 -0.00102 -0.00320 -0.00321 -0.00313 -0.00315 -0.00364 -0.00366 0.00229 0.00197 0.00023 -0.00003 0.00024 -0.00002 -0.00016 -0.00005 -0.00018 -0.00006 0.00046 -0.00027 0.00079 0.00006 0.00032 0.00080 0.00001 0.00049 -0.00007 -0.00011 0.00018 0.00015 -0.00006 0.00008 -0.00017 -0.00003 -0.00026 -0.00015 -0.00023 -0.00011 0.00033 0.00022 0.00019 0.00008 -0.00077 -0.00067 -0.00004 0.00005 -0.00004 -0.00008 -0.00054 -0.00058 0.00006 0.00001 0.00009 0.00004 -0.00003 0.00002 -0.00013 -0.00008 3.69269 3.41747 3.43695 3.88864 3.06593 3.06840 3.53655 2.59025 2.65386 2.65377 2.70158 2.69918 2.66860 2.06778 2.66949 2.06778 2.67084 2.06561 2.66973 2.06557 2.65726 2.64631 2.06649 2.67076 2.67084 2.06628 2.06590 1.89480 1.86997 1.69984 2.11504 1.90464 1.93289 1.99497 2.06159 2.05594 2.16564 2.12439 2.08912 2.06880 2.05529 2.11333 2.11453 2.05605 2.11033 2.11669 2.08018 2.09710 2.10590 2.07930 2.09726 2.10662 2.08831 2.07918 2.11539 2.08468 2.06640 2.13206 2.07662 2.07671 2.12986 2.08344 2.07238 2.12736 2.09104 2.09696 2.09518 2.07887 2.10411 2.10021 1.74746 -0.56452 -2.56197 1.47781 -1.66904 -2.83959 0.29674 -0.46873 2.66760 1.63100 -1.55606 3.12414 -0.00918 -0.01183 3.13803 -3.12673 -0.00170 0.00926 3.13429 -0.04315 3.07186 -3.13979 -0.02478 -3.07782 0.05415 0.01975 -3.13147 0.00988 -3.13645 -3.13999 -0.00313 -0.00480 3.13749 -3.12977 0.01253 3.13785 -0.00626 0.00102 3.14009 -3.14048 0.00364 0.00041 -3.13866 3.13252 -0.01446 0.01738 -3.12960 3.13196 -0.00787 0.00036 -3.13946 -3.13968 0.00367 0.00015 -3.13968 -0.00479 3.13504 -3.14100 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000038 0.009256 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.480781e-07 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 1 2 3 4 4 4 4 5 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 17 18 18 19 16 14 17 5 6 7 8 9 10 11 14 15 12 20 13 21 16 22 16 23 18 17 24 19 19 25 26 1.9539 1.8084 1.8187 2.0597 1.6224 1.6238 1.8717 1.3702 1.4043 1.4042 1.4297 1.4284 1.4122 1.0942 1.4126 1.0942 1.4133 1.0931 1.4127 1.093 1.4061 1.4003 1.0935 1.4133 1.4134 1.0934 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 5 5 5 6 6 7 4 4 4 10 5 5 14 8 8 12 8 8 13 10 10 16 11 11 16 2 2 9 9 9 17 1 1 12 3 3 15 14 14 19 17 17 18 4 4 4 4 4 4 5 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 6 7 8 7 8 8 9 10 11 11 14 15 15 12 20 20 13 21 21 16 22 22 16 23 23 9 18 18 17 24 24 12 13 13 15 19 19 19 25 25 18 26 26 108.5686 107.1213 97.3792 121.2019 109.1192 110.7581 114.2934 118.1235 117.7801 124.0956 121.7119 119.7203 118.5187 117.7521 121.0931 121.153 117.794 120.9257 121.2733 119.1838 120.1551 120.6605 119.136 120.1669 120.697 119.6232 119.1391 121.2214 119.4391 118.4147 122.1435 118.9764 118.9885 122.0349 119.3571 118.7376 121.9052 119.7989 120.1501 120.0503 119.1033 120.5595 120.3371 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 6 7 8 5 5 6 6 7 7 4 4 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 23 2 2 9 9 9 9 24 24 3 3 15 15 14 14 25 4 4 4 4 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 18 5 5 5 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 9 9 9 10 11 10 11 10 11 14 15 12 20 12 20 13 21 13 21 2 18 2 18 17 24 17 24 16 22 16 22 16 23 16 23 1 13 1 13 1 12 1 12 19 25 19 25 3 19 3 19 18 26 18 26 17 26 17 100.195 -32.2846 -146.7315 84.8555 -95.4453 -162.517 17.1823 -26.6475 153.0518 93.3184 -89.2683 178.9868 -0.5246 -0.6919 179.7968 -179.139 -0.0944 0.5407 179.5853 -2.4986 176.0201 -179.942 -1.4232 -176.3646 3.0565 1.1311 -179.4478 0.5705 -179.6988 -179.9185 -0.1878 -0.2719 179.7604 -179.313 0.7193 179.8009 -0.3501 0.0716 179.9206 -179.9551 0.196 0.0125 -179.8365 179.5243 -0.7901 0.9985 -179.3158 179.4503 -0.4464 0.0516 -179.845 -179.894 0.21 0.0033 -179.8928 -0.2726 179.6237 -179.9586 -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 = -0.0001|-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|-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 0 375.0015999999999 AuxInfo=1/0/N:12,13,19,10,11,18,15,16,17,8,14,9,1,3,2,6,7,5,4/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrClClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.995783 0.000000 11.661311 6.202588 0.000000 6.398110 4.412659 5.638454 0.000000 6.818324 2.847228 5.123242 1.731966 0.000000 7.060409 5.361139 5.046860 1.435528 2.531614 0.000000 7.063626 4.603008 5.916184 1.430265 2.522742 2.499070 0.000000 4.684079 4.836550 7.190264 1.714042 2.576640 2.613922 2.613159 0.000000 8.154582 2.698759 3.977973 2.712978 1.361388 3.114198 3.196912 3.898403 0.000000 4.168783 4.865299 8.198357 2.699669 3.304555 3.879759 3.000315 1.400441 4.620414 0.000000 4.168295 5.703905 7.657350 2.699394 3.404921 2.967704 3.855725 1.400763 4.656437 2.430206 0.000000 2.863014 5.755546 9.474042 3.999291 4.492418 5.026868 4.382500 2.423882 5.833444 1.397924 2.807969 0.000000 2.863095 6.483105 9.007515 3.998720 4.566960 4.358030 5.009237 2.423854 5.861995 2.808190 1.397331 2.440924 0.000000 8.739159 1.710314 4.492391 3.912034 2.345779 4.504739 4.172600 4.865159 1.412496 5.305038 5.677953 6.421659 6.734323 0.000000 9.083834 4.006873 2.687551 3.173724 2.435988 2.977797 3.646538 4.633686 1.400647 5.573950 5.235544 6.831241 6.556535 2.444870 0.000000 1.908355 6.489252 9.815644 4.489756 4.995357 5.198848 5.201189 2.775724 6.347885 2.408266 2.408108 1.397594 1.398134 7.042510 7.235011 0.000000 10.401959 4.478476 1.724125 4.540273 3.669941 4.316196 4.837064 6.006408 2.391781 6.881083 6.605378 8.139691 7.906697 2.768313 1.395826 8.574092 0.000000 10.114022 2.699769 3.989715 5.094279 3.635178 5.483007 5.258594 6.198092 2.434333 6.681900 6.967434 7.815307 8.061805 1.394710 2.830573 8.423999 2.409577 0.000000 10.885767 3.996107 2.690578 5.356514 4.157896 5.411909 5.542499 6.690359 2.800538 7.377183 7.375366 8.590974 8.589250 2.416431 2.451460 9.118861 1.397331 1.399328 0.000000 5.024609 4.561756 8.129596 2.860273 3.367470 4.219893 2.646416 2.172909 4.535551 1.097575 3.426526 2.161703 3.905762 5.072813 5.542655 3.403860 6.763060 6.404556 7.154179 0.000000 5.024901 6.050861 7.125157 2.858500 3.540252 2.580311 4.178047 2.172644 4.599606 3.426213 1.097793 3.905760 2.161910 5.747028 4.917507 3.404383 6.252133 6.925042 7.149627 4.335064 0.000000 2.981010 6.132031 10.301418 4.862451 5.270437 5.994725 5.015836 3.414482 6.563895 2.162856 3.900382 1.092414 3.431759 6.999007 7.642714 2.172018 8.905477 8.378550 9.252161 2.486876 4.998174 0.000000 2.980449 7.309285 9.529759 4.861958 5.383539 4.979087 5.967978 3.414639 6.609495 3.900541 2.162631 3.431450 1.092352 7.503421 7.203276 2.172191 8.525110 8.784235 9.249970 4.998113 2.487781 4.335492 0.000000 8.909062 4.883395 2.841341 2.890523 2.738390 2.242858 3.498546 4.400344 2.184840 5.507649 4.860950 6.754723 6.235923 3.447734 1.097009 7.044505 2.173069 3.927287 3.441941 5.594444 4.395772 7.644739 6.817524 0.000000 10.682186 2.857012 4.856219 6.027919 4.503458 6.519588 6.120158 7.013730 3.424343 7.356459 7.805709 8.417528 8.814569 2.158844 3.922528 9.074903 3.404367 1.091966 2.165840 7.016295 7.833562 8.885804 9.545800 5.019221 0.000000 11.959173 4.864376 2.839457 6.418344 5.247397 6.409641 6.549244 7.777485 3.890101 8.458203 8.446600 9.672087 9.661737 3.406964 3.433470 10.202544 2.166040 2.164990 1.089634 8.206467 8.183913 10.316606 10.300037 4.333193 2.500615 0.000000 0.5410499 0.0863950 0.0794398 -18.79001 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71358 -100.70968 -88.36828 -18.81903 -18.79019 -18.79001 -10.00168 -9.99244 -9.97825 -9.96912 -9.96835 -9.96627 -9.96616 -9.95905 -9.95890 -9.92895 -9.92435 -9.92343 -9.19472 -9.19087 -7.97082 -7.02028 -7.01623 -7.00661 -7.00569 -7.00276 -7.00212 -5.99058 -5.98781 -5.98604 -1.14446 -1.01569 -1.00387 -0.85796 -0.84492 -0.82571 -0.80933 -0.76639 -0.75406 -0.73817 -0.70766 -0.67395 -0.65083 -0.61259 -0.61072 -0.56924 -0.55406 -0.53614 -0.50158 -0.48033 -0.47431 -0.46698 -0.46199 -0.44581 -0.43514 -0.43035 -0.42195 -0.40675 -0.40548 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3.1995 -1.2892 1.6493 3.8235 -124.1570 -140.0696 -144.6315 6.7885 -2.1875 5.6877 12.1290 -3.7836 -8.3455 6.7885 -2.1875 5.6877 -51.6240 -5.3315 -1.1201 -0.1985 -42.7740 11.0070 -1.0632 4.2518 -2.3771 21.4664 -10025.2842 -1783.3284 -771.2804 441.0810 -207.6924 308.4424 173.5908 -204.0612 170.6226 -1956.9926 -1845.1130 -402.8275 78.2517 -78.9474 106.6231 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 0 375.0015999999999 AuxInfo=1/0/N:12,13,10,11,16,8,1,6,7,4;19,18,15,17,14,9,3,2,5/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:26BrClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.505448 0.000000 12.355642 6.426486 0.000000 6.580741 4.019410 6.240839 0.000000 7.159659 3.071386 5.203797 2.059688 0.000000 7.269067 5.533667 6.265137 1.622436 3.000480 0.000000 7.313041 3.713711 6.292190 1.623795 2.974599 2.828188 0.000000 4.709143 4.320383 7.897713 1.871697 2.955643 2.850404 2.879988 0.000000 8.372751 2.805393 4.119158 2.905511 1.370219 3.803287 3.210915 4.133163 0.000000 4.236695 3.858190 8.578596 2.820152 3.616955 4.110965 3.185074 1.404302 4.594766 0.000000 4.236503 5.538533 8.607133 2.815142 3.739719 3.098903 4.102748 1.404212 5.057445 2.480871 0.000000 2.913869 4.840312 9.894144 4.132782 4.800965 5.242181 4.570670 2.411047 5.851207 1.412169 2.850405 0.000000 2.913554 6.257209 9.918335 4.130154 4.893107 4.496598 5.250409 2.411914 6.219230 2.851483 1.412650 2.472110 0.000000 8.655051 1.808411 4.618207 3.752778 2.445589 4.952279 3.546014 4.739979 1.429670 4.788267 5.862109 5.991272 6.876199 0.000000 9.575471 4.126273 2.786634 3.682905 2.420456 4.058647 4.005263 5.185344 1.428431 5.850050 5.947009 7.132765 7.211683 2.456509 0.000000 1.953876 5.942664 10.478861 4.626890 5.312884 5.376202 5.417796 2.755269 6.535595 2.436813 2.436111 1.413312 1.412708 6.910934 7.707857 0.000000 10.807172 4.607932 1.818690 4.897152 3.690109 5.314954 4.879550 6.439225 2.442803 6.961718 7.294632 8.263651 8.544461 2.799591 1.400255 8.952477 0.000000 10.018982 2.779184 4.105878 4.967924 3.726734 6.035573 4.533573 6.105302 2.470858 6.120160 7.240355 7.323473 8.278608 1.406110 2.841172 8.294952 2.436828 0.000000 11.028678 4.099768 2.788675 5.452749 4.218569 6.195035 5.124095 6.850862 2.849637 7.099757 7.875880 8.369889 9.034689 2.439258 2.459671 9.232933 1.413302 1.413361 0.000000 5.102512 3.138301 8.249455 2.939637 3.618707 4.444087 2.765602 2.180945 4.303833 1.094228 3.465257 2.188683 3.945520 4.215598 5.610940 3.438796 6.565403 5.448959 6.520780 0.000000 5.103892 6.132332 8.302616 2.928138 3.834388 2.628307 4.399579 2.179085 5.136848 3.464068 1.094211 3.944320 2.190372 6.154735 5.788848 3.438905 7.173595 7.483368 7.934529 4.355970 0.000000 3.016937 5.006316 10.560330 4.997083 5.559902 6.221700 5.182410 3.409699 6.479000 2.177120 3.943422 1.093069 3.459654 6.396784 7.827054 2.183539 8.862348 7.652904 8.810234 2.527352 5.037376 0.000000 3.017313 7.265638 10.599996 4.992692 5.699737 5.089111 6.214476 3.410429 7.057521 3.944480 2.177659 3.459975 1.093044 7.809963 7.953350 2.183361 9.319853 9.210928 9.900439 5.038554 2.530002 4.358844 0.000000 9.603165 4.978352 2.948321 3.667972 2.638604 3.602688 4.300888 5.193805 2.173207 6.085767 5.732112 7.335545 7.045509 3.441442 1.093535 7.730324 2.187668 3.934541 3.459207 6.021323 5.378971 8.140758 7.675539 0.000000 10.393295 2.905927 4.966000 5.766799 4.612969 6.957389 5.156136 6.750501 3.459870 6.557244 7.955120 7.680541 8.899029 2.171875 3.934561 8.758910 3.430961 1.093389 2.177337 5.770477 8.303833 7.862925 9.871441 5.027915 0.000000 12.073567 4.959447 2.917645 6.497352 5.311586 7.200150 6.058669 7.919438 3.942832 8.124097 8.962768 9.389572 10.120824 3.432222 3.446297 10.291682 2.182583 2.180266 1.093222 7.489498 9.015787 9.781674 10.992426 4.360882 2.513061 0.000000 0.5704344 0.0809030 0.0749795 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= 214 215 215 215 215 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 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= 9730 NPrTT= 47680 LenC2= 8152 LenP2D= 25014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 6.14D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 215 215 215 215 215 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2016.73958401305 -2016.70633977641 0.033244236646 -2017.08049203801 -0.374152261603 -2016.21323519792 0.867256840087 -2017.24088494629 -1.027649748366 -2017.30907257494 -0.068187628650 -2017.31987428333 -0.010801708394 -2017.32147883460 -0.001604551266 -2017.32166700626 -0.000188171660 -2017.32168514775 -0.000018141485 -2017.32168648784 -0.000001340096 -2017.32168659134 -0.000000103501 -2017.32168662284 -0.000000031499 -2017.32168662393 -0.000000001089 -2017.32168662423 -0.000000000303 -2017.32168662424 -0.000000000011 -2017.32168662 16 2.003860136756e+03 -8.263458656375e+03 2.489603950545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041338. IVT= 178673 IEndB= 178673 NGot= 402653184 MDV= 55695232 LenX= 55695232 LenY= 55642350 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.25879853e+00 -5.07197815e-01 6.48888316e-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 35 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014915599 -0.003829603 0.005448107 0.027294147 -0.040393209 0.005851273 -0.026263819 0.037156700 -0.005170864 0.044529485 -0.069616369 0.085269121 0.011853305 -0.030152729 0.034501101 -0.045037937 0.188246384 0.045998237 -0.030049042 -0.068618078 -0.190762338 0.056369185 -0.012971102 0.020435387 -0.020550858 -0.003901100 0.001764126 -0.008054687 -0.009514133 -0.011448562 -0.009118615 0.012500391 0.006429091 0.001020809 -0.007359390 -0.006125172 0.001263651 0.007112119 0.005651057 -0.018115850 0.026736374 -0.004881041 0.000837105 0.007677429 -0.000236408 0.001556523 -0.000214233 0.001030662 0.012471263 -0.020134593 0.001996982 -0.005298980 -0.004707949 0.001813036 -0.006952093 -0.003314136 0.001183570 0.000083931 0.001462132 0.000933847 0.000049049 -0.001410807 -0.001297395 0.000347896 -0.000157774 0.000172866 0.000387641 -0.000014023 0.000176214 -0.001011939 -0.003569686 0.000789778 -0.000114315 -0.001344717 0.000246396 -0.002411457 0.000332104 0.000230925 0.190762338 0.037465222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2017.41738863329 -2017.41750723985 -0.000118606557 -2017.41740536977 0.000101870072 -2017.41750478324 -0.000099413462 -2017.41751261852 -0.000007835282 -2017.41751268935 -0.000000070832 -2017.41751279293 -0.000000103584 -2017.41751279710 -0.000000004170 -2017.41751279731 -0.000000000209 -2017.41751279736 -0.000000000042 -2017.41751279742 -0.000000000063 -2017.41751280 11 2.001625146020e+03 -8.140761413302e+03 2.430254922164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041338. IVT= 178673 IEndB= 178673 NGot= 402653184 MDV= 55695232 LenX= 55695232 LenY= 55642350 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726747 -100.718527 -88.310297 -18.811214 -18.802780 -18.801840 -10.001195 -9.999056 -9.993717 -9.991401 -9.989943 -9.964116 -9.963707 -9.959635 -9.959467 -9.950722 -9.949582 -9.945270 -9.205579 -9.197493 -7.902435 -7.031525 -7.023447 -7.017736 -7.016967 -7.009456 -7.009041 -5.922792 -5.920555 -5.918784 -1.002694 -0.955411 -0.912368 -0.843120 -0.836564 -0.810764 -0.788319 -0.765219 -0.732573 -0.728098 -0.707839 -0.675291 -0.650573 -0.605102 -0.588635 -0.570596 -0.555387 -0.512534 -0.488092 -0.471165 -0.468100 -0.466973 -0.453053 -0.436873 -0.430339 -0.428850 -0.420206 -0.411820 -0.401505 -0.388981 -0.378408 -0.366575 -0.362346 -0.360514 -0.358846 -0.336092 -0.321507 -0.309793 -0.291398 -0.285252 -0.284068 -0.280762 -0.280228 -0.278951 -0.275279 -0.269993 -0.258755 -0.252690 -0.248503 -0.231368 -0.167024 -0.104571 -0.087241 -0.071867 -0.071133 -0.064849 -0.054161 -0.036365 -0.028389 -0.014599 -0.004023 0.029928 0.036272 0.044926 0.058592 0.066987 0.085586 0.103918 0.117607 0.125760 0.130886 0.134390 0.141467 0.150535 0.174059 0.176821 0.178586 0.193071 0.208240 0.210669 0.245435 0.250798 0.263486 0.273372 0.290337 0.294342 0.297123 0.306067 0.313591 0.317742 0.322113 0.324102 0.326053 0.335804 0.343457 0.350485 0.353532 0.354706 0.362200 0.368233 0.368653 0.371818 0.375300 0.377465 0.382263 0.384596 0.393962 0.401161 0.417789 0.433246 0.441261 0.441909 0.455611 0.469496 0.480641 0.494768 0.502292 0.515360 0.535565 0.548511 0.567418 0.574955 0.580515 0.592339 0.607973 0.619390 0.627744 0.632125 0.656966 0.660956 0.679994 0.691891 0.698084 0.701572 0.705680 0.720342 0.752551 0.759613 0.768685 0.784584 0.797972 0.803599 0.826106 0.843527 0.872538 0.881312 0.904716 0.921182 0.932393 0.947532 0.964887 0.984582 0.993597 1.000610 1.010450 1.034279 1.066138 1.139530 1.142671 1.169754 1.188570 1.257877 1.297306 1.382375 1.390406 1.414846 1.471385 1.717845 5.048518 5.082097 5.114362 5.859833 5.864020 5.885681 5.893227 5.897511 5.934423 7.214627 7.527366 8.748312 8.838682 22.212722 22.231768 22.462569 22.479841 22.519145 22.537119 22.578409 22.597856 22.632993 22.644199 22.727250 22.733297 41.385891 41.403622 41.527547 191.574585 217.645653 217.744517 137.016901 137.016887 121.097813 29.117678 29.118493 29.118445 15.957586 15.956302 15.955529 15.956545 15.953386 15.954608 15.954676 15.954952 15.955072 15.955095 15.954858 15.953770 21.398371 21.398136 18.405526 20.478991 20.478883 20.497649 20.498207 20.497708 20.497811 17.466954 17.473061 17.477509 2.598309 2.614567 2.878945 1.453706 1.938780 2.547918 1.038775 2.565087 1.635673 1.624857 1.761508 2.337393 2.418605 1.495019 1.543612 1.686060 1.914060 1.511504 1.765301 1.613308 1.549574 1.424427 1.608234 1.470058 1.454672 1.405234 2.413772 1.950044 1.624565 1.103760 1.332409 1.360062 1.561117 1.719929 1.797061 1.715036 1.528686 1.481980 2.252615 2.082482 2.407178 1.425528 1.773873 1.643254 1.719691 2.298155 1.951848 1.647056 1.656110 1.993773 2.878575 2.188172 1.423394 1.583668 1.460499 2.105821 2.325354 2.599108 2.854017 2.813970 2.919148 0.318365 0.585605 0.370298 1.457470 1.931451 1.259676 1.444801 1.401376 1.401269 1.347993 1.718731 1.475274 1.436631 1.458535 1.121335 1.023291 1.519017 1.422953 1.580627 1.392121 1.338126 1.384172 1.365572 1.607554 1.359984 1.510790 1.421625 1.524638 1.572638 1.771155 1.690519 1.696650 1.806483 1.347860 1.730455 1.998819 2.231576 2.032055 2.019015 2.089609 2.147594 1.573536 1.694889 1.829160 1.865396 1.987126 1.901327 2.072841 1.762457 1.658249 1.631899 1.729561 2.267288 1.770669 2.049411 2.345911 2.695852 2.476092 2.640657 3.325034 2.536560 2.823763 2.245865 2.449111 2.674829 2.340140 2.674266 2.681148 2.725649 3.078547 2.492726 2.422444 2.592282 2.772280 2.565517 2.899994 2.610907 2.725901 2.753235 2.688348 2.690016 3.104291 2.813295 2.800036 2.824660 2.904443 3.035499 2.889689 2.997159 3.019011 3.088604 3.185983 3.110846 3.091637 3.165891 3.249561 3.228311 2.641976 3.017969 2.933770 2.808983 2.739706 4.564418 3.121098 3.073430 4.843989 5.311281 13.854895 13.868894 13.840496 16.516720 16.514960 16.545554 16.566527 16.543560 16.519702 19.282886 13.807652 34.840670 34.879332 57.408212 57.401484 57.402966 57.405124 57.407147 57.407338 57.393449 57.394354 57.395321 57.395184 57.382996 57.382377 105.856110 105.854059 105.839708 495.350292 561.871000 561.981134 2.001625146020D+03 PT5190.200S 2017-11-19T11:53:24.000+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 Br Cl Cl S O O O C C C C C C C C C C C C H H H H H H H 0.074726 0.033939 -0.002805 1.108250 -0.466554 -0.528417 -0.490988 -0.055433 0.536367 -0.215072 -0.226680 -0.146622 -0.144320 -0.399046 -0.261251 -0.221021 -0.129356 -0.171059 -0.236717 0.283440 0.284021 0.268983 0.268687 0.317376 0.259121 0.260429 0.00000 -18.80184 -10.00120 -9.99906 -9.99372 -9.99140 -9.98994 -9.96412 -9.96371 -9.95964 -9.95947 -9.95072 -9.94958 -9.94527 -9.20558 -9.19749 -7.90244 -7.03153 -7.02345 -7.01774 -7.01697 -7.00946 -7.00904 -5.92279 -5.92056 -5.91878 -1.00269 -0.95541 -0.91237 -0.84312 -0.83656 -0.81076 -0.78832 -0.76522 -0.73257 -0.72810 -0.70784 -0.67529 -0.65057 -0.60510 -0.58864 -0.57060 -0.55539 -0.51253 -0.48809 -0.47116 -0.46810 -0.46697 -0.45305 -0.43687 -0.43034 -0.42885 -0.42021 -0.41182 -0.40150 -0.38898 -0.37841 -0.36658 -0.36235 -0.36051 -0.35885 -0.33609 -0.32151 -0.30979 -0.29140 -0.28525 -0.28407 -0.28076 -0.28023 -0.27895 -0.27528 -0.26999 -0.25876 -0.25269 -0.24850 -0.23137 -0.16702 -0.10457 -0.08724 -0.07187 -0.07113 -0.06485 -0.05416 -0.03637 -0.02839 -0.01460 -0.00402 0.02993 0.03627 0.04493 0.05859 0.06699 0.08559 0.10392 0.11761 0.12576 0.13089 0.13439 0.14147 0.15054 0.17406 0.17682 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-0.03122 0.00380 -0.00601 -0.01745 -0.01408 -0.12217 -0.04834 0.01949 -0.01324 -0.30734 0.06496 -0.08897 0.00391 -0.05253 -0.11430 -0.01045 -0.10640 -0.01448 -0.02922 0.01744 0.00849 -0.00046 -0.06722 -0.00160 0.00291 -0.02447 0.00581 -0.06409 0.01094 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.21570 0.78731 0.99391 1.33659 1.32469 0.22441 0.49827 0.51468 0.00798 0.02187 0.01681 0.74384 1.22401 0.97474 1.01005 1.09193 0.92485 1.79230 1.79272 1.80229 0.22782 0.22797 0.22766 0.79313 0.79726 0.91397 0.74990 0.75397 0.96281 0.74384 1.22401 0.97468 1.01033 1.09022 0.92911 1.79136 1.79349 1.80253 0.22809 0.22792 0.22778 0.77958 0.80672 0.91570 0.73657 0.77762 0.97523 0.74112 1.22725 0.97912 1.00392 1.16481 0.58126 1.79751 1.79543 1.79661 0.20980 0.20833 0.20977 0.69764 0.69078 0.68505 0.54094 0.26634 0.44874 1.13268 0.85897 0.97474 0.92528 1.03564 1.30334 0.97826 0.27472 0.47203 0.40878 1.13290 0.85884 0.98724 1.01360 1.22040 0.82511 1.20126 0.48564 0.28175 0.47763 1.13290 0.85883 0.98751 1.01388 1.17421 1.10131 0.96905 0.46505 0.42596 0.35561 1.17444 0.81392 0.75391 0.57773 0.78005 0.93283 0.86181 -0.01091 -0.02727 0.19581 1.17441 0.81401 0.77189 0.28935 0.81232 0.90799 0.82193 -0.01637 -0.20260 0.18440 1.17440 0.81404 0.75986 0.53655 0.91316 0.91035 0.78611 0.07913 0.03635 0.20127 1.17440 0.81406 0.75837 0.54274 0.88421 0.95341 0.77312 -0.01249 0.18684 0.15403 1.17440 0.81409 0.75839 0.51928 0.88183 0.94070 0.78843 -0.04379 0.16162 0.16113 1.17440 0.81410 0.75819 0.51921 0.90540 0.90559 0.79984 0.05579 0.01264 0.20712 1.17450 0.81389 0.74944 0.69468 0.85830 0.84843 0.82554 0.05162 0.00581 0.24454 1.17439 0.81403 0.75699 0.53870 0.89459 0.95121 0.76913 -0.02638 0.20130 0.21170 1.17456 0.81401 0.75350 0.65794 0.78240 0.92244 0.81088 0.02152 0.05197 0.22028 1.17450 0.81401 0.75281 0.62814 0.84965 0.86130 0.82722 -0.04730 -0.04274 0.24502 1.17438 0.81410 0.75685 0.51154 0.89220 0.95135 0.77300 -0.06348 0.14801 0.22397 1.17440 0.81410 0.75765 0.53025 0.95215 0.89223 0.76182 0.16652 -0.05528 0.21706 0.50460 0.20502 0.50491 0.20100 0.50977 0.22285 0.50974 0.22228 0.50433 0.20565 0.50931 0.22599 0.50961 0.22388 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 Br Cl Cl S O O O C C C C C C C C C C C C H H H H H H H 0.057787 -0.011229 -0.034784 0.955578 -0.364442 -0.484373 -0.484316 -0.052320 0.442672 -0.211214 -0.228684 -0.156085 -0.152280 -0.266768 -0.285664 -0.209514 -0.062601 -0.181915 -0.210907 0.290383 0.294094 0.267376 0.267980 0.290020 0.264696 0.266510 0.00000 5.85946317e-01 -9.63388496e-01 5.62484717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4893 -2.4487 1.4297 3.2028 -123.6646 -136.5318 -149.3285 10.2080 0.1331 5.9900 12.8437 -0.0235 -12.8202 10.2080 0.1331 5.9900 -56.2045 -26.3814 -13.8145 -4.1811 -37.1159 -2.9792 -9.7342 0.0414 0.7842 9.8180 -10975.4342 -1801.8439 -647.0729 709.0913 71.3147 436.9343 144.1784 -63.8445 92.8409 -2013.7789 -2028.5880 -414.5912 63.8751 -9.8085 140.7983 0 -2017.4175128 5.809E-9 6.158E-5 9.5489443,-0.0174492,-9.5314951,7.5894061,0.0989789,4.4533991 C01 [X(C12H7Br1Cl2O3S1)] 0.5859463 -0.9633885 0.5624847 @ 0.000051590 -0.000005774 0.000021250 0.000008565 -0.000054490 0.000003861 -0.000049757 -0.000002220 0.000000969 -0.000069188 -0.000243751 0.000180949 0.000233256 0.000182554 -0.000141985 -0.000050748 0.000086717 0.000029081 0.000061651 0.000064432 -0.000023054 -0.000155987 0.000052276 -0.000022313 -0.000110004 -0.000034177 -0.000004524 0.000012334 -0.000037621 -0.000026051 0.000084854 -0.000001379 -0.000012670 -0.000033641 0.000001163 -0.000003936 0.000021244 0.000021250 0.000013058 0.000006763 0.000016429 -0.000032795 0.000020928 -0.000004709 0.000030871 -0.000021099 -0.000006819 -0.000024383 -0.000027243 0.000010287 0.000017427 -0.000004655 -0.000014515 -0.000005976 0.000018579 -0.000024894 0.000001761 -0.000012033 0.000016538 0.000013267 -0.000013290 0.000000421 0.000004037 0.000007259 0.000002782 -0.000004077 -0.000008526 0.000009730 0.000008780 0.000041321 -0.000011947 -0.000015517 -0.000012277 -0.000020785 -0.000009668 0.000000104 -0.000001499 0.000001639 375.0015999999999 AuxInfo=1/0/N:12,13,10,11,16,8,1,6,7,4;19,18,15,17,14,9,3,2,5/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:26BrClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000211599 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H7BrCl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.0015999999999 0 1 AuxInfo=1/0/N:12,13,10,11,16,8,1,6,7,4;19,18,15,17,14,9,3,2,5/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:26BrClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14003.inp" -scrdir="/scratch/" chk=000211599-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 000211599 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 79 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000382 0.000083 0.096107 0.033285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.753390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.4638230303 229 515 229 80 80 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 0 375.0015999999999 AuxInfo=1/0/N:12,13,10,11,16,8,1,6,7,4;19,18,15,17,14,9,3,2,5/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:26BrClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.505448 0.000000 12.355642 6.426487 0.000000 6.580741 4.019410 6.240839 0.000000 7.159659 3.071386 5.203797 2.059688 0.000000 7.269067 5.533667 6.265137 1.622437 3.000480 0.000000 7.313041 3.713711 6.292190 1.623796 2.974599 2.828189 0.000000 4.709143 4.320383 7.897713 1.871697 2.955644 2.850405 2.879988 0.000000 8.372750 2.805392 4.119159 2.905510 1.370218 3.803287 3.210914 4.133162 0.000000 4.236695 3.858190 8.578597 2.820152 3.616956 4.110966 3.185074 1.404302 4.594766 0.000000 4.236502 5.538534 8.607133 2.815142 3.739719 3.098903 4.102749 1.404213 5.057445 2.480872 0.000000 2.913870 4.840313 9.894143 4.132781 4.800965 5.242181 4.570670 2.411046 5.851206 1.412168 2.850404 0.000000 2.913555 6.257210 9.918335 4.130154 4.893107 4.496598 5.250409 2.411913 6.219230 2.851483 1.412649 2.472110 0.000000 8.655051 1.808411 4.618207 3.752778 2.445589 4.952280 3.546015 4.739980 1.429670 4.788267 5.862110 5.991272 6.876199 0.000000 9.575471 4.126273 2.786634 3.682905 2.420456 4.058647 4.005263 5.185344 1.428432 5.850050 5.947009 7.132764 7.211682 2.456509 0.000000 1.953875 5.942665 10.478861 4.626891 5.312884 5.376203 5.417796 2.755269 6.535595 2.436813 2.436111 1.413312 1.412709 6.910934 7.707857 0.000000 10.807172 4.607932 1.818691 4.897151 3.690109 5.314954 4.879549 6.439225 2.442804 6.961718 7.294632 8.263650 8.544460 2.799591 1.400255 8.952477 0.000000 10.018981 2.779183 4.105879 4.967923 3.726733 6.035573 4.533572 6.105301 2.470858 6.120160 7.240355 7.323473 8.278608 1.406110 2.841172 8.294952 2.436827 0.000000 11.028677 4.099768 2.788676 5.452749 4.218569 6.195035 5.124095 6.850862 2.849636 7.099757 7.875880 8.369888 9.034688 2.439258 2.459671 9.232933 1.413301 1.413361 0.000000 5.102512 3.138302 8.249456 2.939637 3.618707 4.444088 2.765602 2.180945 4.303833 1.094228 3.465257 2.188682 3.945519 4.215599 5.610940 3.438795 6.565403 5.448959 6.520781 0.000000 5.103893 6.132333 8.302616 2.928138 3.834388 2.628307 4.399580 2.179085 5.136848 3.464069 1.094212 3.944320 2.190372 6.154735 5.788848 3.438906 7.173595 7.483368 7.934528 4.355970 0.000000 3.016938 5.006317 10.560330 4.997083 5.559901 6.221700 5.182410 3.409698 6.478999 2.177119 3.943422 1.093069 3.459654 6.396784 7.827053 2.183539 8.862348 7.652904 8.810233 2.527352 5.037376 0.000000 3.017313 7.265638 10.599996 4.992692 5.699737 5.089111 6.214476 3.410429 7.057520 3.944480 2.177659 3.459975 1.093045 7.809964 7.953349 2.183362 9.319853 9.210928 9.900438 5.038554 2.530003 4.358844 0.000000 9.603165 4.978352 2.948321 3.667972 2.638604 3.602689 4.300889 5.193806 2.173208 6.085767 5.732113 7.335545 7.045509 3.441442 1.093535 7.730325 2.187668 3.934540 3.459207 6.021324 5.378971 8.140758 7.675539 0.000000 10.393295 2.905926 4.966000 5.766799 4.612969 6.957390 5.156136 6.750501 3.459869 6.557244 7.955120 7.680541 8.899028 2.171875 3.934562 8.758910 3.430960 1.093390 2.177337 5.770477 8.303833 7.862924 9.871441 5.027915 0.000000 12.073567 4.959446 2.917645 6.497352 5.311586 7.200151 6.058669 7.919438 3.942832 8.124097 8.962769 9.389572 10.120824 3.432222 3.446297 10.291683 2.182583 2.180266 1.093222 7.489499 9.015788 9.781674 10.992427 4.360883 2.513062 0.000000 C12H7BrCl2O3S 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 0 375.0015999999999 AuxInfo=1/0/N:12,13,10,11,16,8,1,6,7,4;19,18,15,17,14,9,3,2,5/E:(1,2)(3,4)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:26BrClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s4;s5;s8;s8;s10;s11;s2s9;s9;s1s12s13;s3s15;s14;s17s18;s10;s11;s12;s13;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5704344 0.0809030 0.0749795 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= 9730 NPrTT= 47680 LenC2= 8152 LenP2D= 25014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 6.14D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 215 215 215 215 215 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2016.78490306806 -2016.98162882854 -0.196725760480 -2017.04779966867 -0.066170840138 -2015.56521991910 1.482579749576 -2017.25833345894 -1.693113539845 -2016.84441785637 0.413915602574 -2017.37633348105 -0.531915624682 -2017.40847311861 -0.032139637556 -2017.41601323223 -0.007540113624 -2017.41733630685 -0.001323074619 -2017.41748191631 -0.000145609461 -2017.41750507408 -0.000023157764 -2017.41750700165 -0.000001927576 -2017.41750729719 -0.000000295540 -2017.41750731548 -0.000000018285 -2017.41750731880 -0.000000003320 -2017.41750731934 -0.000000000544 -2017.41750731944 -0.000000000099 -2017.41750731948 -0.000000000045 -2017.41750732 19 2.001625703007e+03 -8.140762700877e+03 2.430255667520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041706. IVT= 179041 IEndB= 179041 NGot= 402653184 MDV= 55694864 LenX= 55694864 LenY= 55641982 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352870889. 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= 26335 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. 79 vectors produced by pass 0 Test12= 1.47D-14 1.23D-09 XBig12= 1.33D+03 2.12D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.47D-14 1.23D-09 XBig12= 4.12D+02 4.75D+00. 78 vectors produced by pass 2 Test12= 1.47D-14 1.23D-09 XBig12= 2.41D+00 2.48D-01. 78 vectors produced by pass 3 Test12= 1.47D-14 1.23D-09 XBig12= 3.75D-03 7.81D-03. 75 vectors produced by pass 4 Test12= 1.47D-14 1.23D-09 XBig12= 2.47D-06 1.42D-04. 20 vectors produced by pass 5 Test12= 1.47D-14 1.23D-09 XBig12= 2.13D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.23D-09 XBig12= 3.95D-14 3.12D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.23D-09 XBig12= 1.37D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.654 -5.164 200.099 2.679 14.355 108.385 715.250 -58.850 545.783 27.922 32.315 279.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785S 2017-11-19T12:00:58.000+01:00 -100.72672 -100.71851 -88.31027 -18.81118 -18.80277 -18.80183 -10.00120 -9.99905 -9.99372 -9.99141 -9.98995 -9.96412 -9.96371 -9.95964 -9.95947 -9.95073 -9.94959 -9.94528 -9.20556 -9.19748 -7.90242 -7.03151 -7.02343 -7.01772 -7.01695 -7.00944 -7.00903 -5.92277 -5.92054 -5.91876 -1.00269 -0.95540 -0.91236 -0.84312 -0.83657 -0.81076 -0.78831 -0.76522 -0.73257 -0.72810 -0.70784 -0.67529 -0.65057 -0.60510 -0.58864 -0.57060 -0.55539 -0.51253 -0.48809 -0.47116 -0.46810 -0.46697 -0.45305 -0.43687 -0.43034 -0.42885 -0.42020 -0.41182 -0.40150 -0.38898 -0.37841 -0.36657 -0.36235 -0.36051 -0.35884 -0.33609 -0.32150 -0.30979 -0.29139 -0.28525 -0.28408 -0.28076 -0.28023 -0.27895 -0.27527 -0.26998 -0.25875 -0.25268 -0.24850 -0.23137 -0.16702 -0.10457 -0.08724 -0.07187 -0.07113 -0.06485 -0.05416 -0.03638 -0.02839 -0.01458 -0.00397 0.02993 0.03620 0.04487 0.05857 0.06698 0.08558 0.10392 0.11762 0.12576 0.13088 0.13441 0.14146 0.15054 0.17405 0.17681 0.17857 0.19309 0.20823 0.21068 0.24538 0.25074 0.26348 0.27336 0.29040 0.29434 0.29713 0.30606 0.31361 0.31774 0.32211 0.32411 0.32601 0.33580 0.34346 0.35045 0.35354 0.35472 0.36220 0.36819 0.36864 0.37178 0.37534 0.37746 0.38224 0.38460 0.39395 0.40116 0.41780 0.43326 0.44129 0.44192 0.45563 0.46950 0.48064 0.49482 0.50232 0.51538 0.53557 0.54852 0.56743 0.57500 0.58053 0.59237 0.60797 0.61942 0.62778 0.63216 0.65698 0.66096 0.68001 0.69193 0.69810 0.70159 0.70572 0.72031 0.75255 0.75963 0.76872 0.78461 0.79806 0.80360 0.82615 0.84355 0.87256 0.88132 0.90469 0.92117 0.93241 0.94756 0.96490 0.98458 0.99360 1.00060 1.01052 1.03427 1.06619 1.13954 1.14266 1.16975 1.18857 1.25786 1.29729 1.38243 1.39041 1.41486 1.47140 1.71793 5.04854 5.08214 5.11440 5.85986 5.86403 5.88565 5.89322 5.89749 5.93443 7.21467 7.52740 8.74833 8.83870 22.21272 22.23177 22.46257 22.47984 22.51914 22.53712 22.57841 22.59785 22.63299 22.64420 22.72725 22.73329 41.38590 41.40363 41.52758 191.57461 217.64567 217.74454 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 Br Cl Cl S O O O C C C C C C C C C C C C H H H H H H H 0.057776 -0.011201 -0.034729 0.955970 -0.364696 -0.484478 -0.484436 -0.052544 0.443145 -0.211019 -0.228679 -0.156092 -0.152317 -0.267108 -0.285833 -0.209477 -0.062694 -0.181816 -0.210879 0.290347 0.294064 0.267373 0.268007 0.290098 0.264705 0.266510 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 Br Cl Cl S O O O C C C C C C C C C C C C 0.057776 -0.011201 -0.034729 0.955970 -0.364696 -0.484478 -0.484436 -0.052544 0.443145 0.079328 0.065385 0.111281 0.115689 -0.267108 0.004265 -0.209477 -0.062694 0.082889 0.055631 0.00000 7.10181853e-01 9.66123945e-01 -3.87540190e-01 4.08654069e+02 -5.16431111e+00 2.00099112e+02 2.67923350e+00 1.43546346e+01 1.08385172e+02 -4.5204 0.0010 0.0017 0.0027 1.4859 7.1663 13.2133 19.4909 35.5097 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 12.8737 19.4779 35.4605 44.4152 63.3254 89.7175 93.0091 111.8393 141.4191 157.2688 182.0403 207.6382 227.3603 262.7642 265.3516 278.3794 308.5567 328.2769 339.0649 361.5799 398.9991 406.5986 430.8637 455.6122 464.8098 503.2893 542.0321 554.0647 591.8727 608.6841 680.1988 686.0304 700.8649 718.5872 808.8911 822.5373 827.8065 835.2897 874.6611 892.7331 944.1736 951.2815 962.1535 974.0386 977.3039 1025.0765 1043.9399 1055.1170 1067.5033 1109.6873 1134.9701 1182.0057 1197.1309 1234.7714 1286.3369 1349.5325 1368.6934 1376.9041 1378.6852 1433.2023 1446.1971 1540.1776 1559.4875 1568.9636 1587.4365 3161.5893 3162.5519 3166.6841 3180.8200 3180.9902 3183.4765 3186.0838 18.7106 15.3357 4.2385 15.0880 8.7925 10.2717 10.7798 11.2876 16.1801 7.6829 18.0541 13.1862 8.4765 8.1150 11.1962 9.0053 25.2307 8.9983 7.6024 6.3952 8.8255 2.8870 7.3412 3.6088 8.3561 3.6357 8.6709 7.8614 5.1972 7.1025 7.3665 6.8275 4.1839 4.0012 1.3461 14.9757 1.2813 1.3932 6.6031 1.5854 1.3628 15.6414 1.3386 6.6743 1.4068 7.2185 5.3492 2.0133 1.8705 1.3507 1.5271 1.1253 3.5316 1.3841 1.2296 4.2483 5.5159 3.9549 5.1583 2.6068 2.0536 6.5877 6.0545 7.6841 8.1177 1.0899 1.0897 1.0890 1.0965 1.0934 1.0977 1.0975 0.0018 0.0034 0.0031 0.0175 0.0208 0.0487 0.0549 0.0832 0.1907 0.1120 0.3525 0.3350 0.2582 0.3301 0.4645 0.4112 1.4153 0.5713 0.5150 0.4926 0.8278 0.2812 0.8030 0.4414 1.0637 0.5426 1.5010 1.4219 1.0727 1.5504 2.0081 1.8932 1.2109 1.2173 0.5189 5.9697 0.5173 0.5727 2.9763 0.7444 0.7158 8.3396 0.7301 3.7309 0.7917 4.4690 3.4347 1.3206 1.2558 0.9799 1.1590 0.9263 2.9820 1.2434 1.1988 4.5586 6.0880 4.4176 5.7768 3.1549 2.5305 9.2072 8.6754 11.1447 12.0525 6.4187 6.4214 6.4342 6.5362 6.5183 6.5542 6.5637 0.3302 0.1883 0.1072 0.3151 2.1918 1.6212 0.4039 3.1406 3.2301 4.1078 2.1105 6.9118 0.7831 4.8731 3.8453 5.3999 0.0182 16.6722 58.0587 9.5206 21.7310 0.3482 18.1633 14.6000 49.9607 93.7727 18.7539 15.5238 11.6190 0.6094 2.7876 40.6012 5.7162 0.2857 36.5750 90.3270 9.6656 36.2204 85.8357 25.4232 1.0585 52.6257 1.9291 60.8158 3.2006 46.7220 95.9441 20.1681 41.5140 4.1767 1.4361 20.4461 26.3150 4.8033 1.1502 0.7166 4.0410 5.6994 17.9710 91.2319 58.6879 34.6521 58.5039 3.0738 0.7419 3.9082 3.5925 0.6770 0.0257 0.9985 5.3527 1.5810 35 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 0.11 0.15 0.17 -0.11 -0.31 -0.12 0.13 0.34 -0.02 -0.12 -0.15 -0.07 -0.15 -0.15 0.06 -0.12 -0.17 -0.08 -0.15 -0.16 -0.02 -0.05 -0.08 -0.02 -0.07 -0.08 -0.05 -0.07 0.03 0.02 0.02 -0.12 -0.05 -0.02 0.09 0.02 0.07 -0.06 0.09 -0.04 -0.13 -0.09 -0.02 0.07 -0.01 0.04 0.05 -0.04 0.07 0.15 0.14 0.05 -0.05 0.07 0.10 0.09 -0.08 -0.13 0.06 0.05 0.03 -0.20 -0.08 -0.04 0.18 0.05 0.12 -0.09 -0.17 -0.04 0.11 0.22 0.07 -0.10 0.11 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