Gaussian 09 GINC-KIMIK2021 CBGUSER 000248826 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.55819999999994 0 1 AuxInfo=1/0/N:10,6,12,9,8,13,5,11,7,14,1,3,4,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25ClOOO1C3CC3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s7;s6;s1s8;s9s11;s2;s3s4s13;s6;s6;s8;s9;s10;s10;s10;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21011.inp" -scrdir="/scratch/" chk=000248826.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 000248826 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 13 13 13 11 7 13 14 25 14 6 7 8 10 15 16 9 11 17 12 18 19 20 21 12 22 14 23 24 1.7257 1.3936 1.4343 1.3785 0.9955 1.2015 1.5023 1.4196 1.3951 1.528 1.1092 1.113 1.3952 1.4013 1.0913 1.4004 1.0909 1.0982 1.0956 1.096 1.3926 1.0902 1.5222 1.1132 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 6 6 7 5 5 5 10 10 15 2 2 5 5 5 11 7 7 12 6 6 6 19 19 20 1 1 8 9 9 11 2 2 2 14 14 23 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 7 8 8 10 15 16 15 16 16 5 9 9 11 17 17 12 18 18 19 20 21 20 21 21 8 12 12 11 22 22 14 23 24 23 24 24 4 13 13 118.4762 113.1978 120.9776 121.3004 117.7177 111.111 110.2205 109.9696 110.165 109.5594 105.673 112.4185 125.0779 122.5033 119.6591 120.1876 120.1532 118.9025 121.6656 119.4268 111.1609 111.1801 111.7455 107.453 107.3234 107.7695 118.6703 119.0756 122.254 118.962 120.2173 120.8206 110.2229 101.728 111.787 110.0133 112.2773 110.3224 120.5795 108.5839 130.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 25 25 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 15 15 15 16 16 16 2 2 5 5 5 5 17 17 7 7 18 18 1 1 8 8 2 2 23 23 24 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 5 9 14 23 24 4 13 10 15 16 10 15 16 2 9 2 9 11 17 11 17 19 20 21 19 20 21 19 20 21 12 18 12 18 1 12 1 12 11 22 11 22 9 22 9 22 3 4 3 4 3 4 173.5898 -6.5963 80.5517 -162.7704 -45.0619 -1.6344 -179.9366 96.1077 -141.4802 -25.3669 -83.1282 39.2839 155.3972 0.7924 -179.0269 -179.945 0.2356 179.3477 -0.5298 0.0877 -179.7898 -60.6868 179.6504 59.1912 176.869 57.2062 -63.253 61.0275 -58.6354 -179.0946 179.8692 -0.958 -0.3348 178.8379 179.789 -0.315 -0.3334 179.5625 0.1063 179.9979 -179.0854 0.8063 -179.889 0.22 0.2154 -179.6755 -114.4889 67.4424 134.1209 -43.9479 10.8463 -167.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5567 LenP2D= 18726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.14D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00308 0.00421 0.00618 0.01493 0.01932 0.02021 0.02052 0.02101 0.02112 0.02136 0.02144 0.02156 0.02524 0.02850 0.04127 0.04320 0.05415 0.05586 0.05629 0.06442 0.07431 0.09193 0.11548 0.12849 0.14103 0.15034 0.15618 0.15999 0.16007 0.16030 0.16052 0.16159 0.17391 0.21721 0.22353 0.23516 0.23940 0.24602 0.24982 0.25126 0.25873 0.26603 0.28969 0.29824 0.30886 0.31952 0.32219 0.32520 0.32740 0.32946 0.33296 0.34013 0.34159 0.34404 0.34668 0.34839 0.35480 0.41014 0.41720 0.42278 0.44466 0.45372 0.46578 0.47089 0.47704 0.48776 0.51892 0.96270 RFO step: Lambda=-8.16038150D-08. 1 2 0.00044592 0.00000017 0.00000014 0.00000007 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 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 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 3.45363 2.67681 2.73367 2.65026 1.88121 2.34858 2.87061 2.69334 2.67054 2.93556 2.08997 2.08896 2.66936 2.66256 2.06851 2.67273 2.06737 2.08506 2.08885 2.08793 2.65221 2.06620 2.89556 2.08567 2.09160 2.06940 1.91789 2.11055 2.11527 2.05682 1.95562 1.90841 1.91306 1.91233 1.89644 1.87628 2.00007 2.16327 2.11968 2.10117 2.08476 2.09725 2.09338 2.12506 2.06468 1.92903 1.92864 1.93676 1.89209 1.88687 1.88905 2.07786 2.08068 2.12464 2.07062 2.10306 2.10950 1.96680 1.84107 1.97140 1.88424 1.91386 1.88118 2.15720 1.89710 2.22850 -3.13125 0.02932 1.34368 -2.88777 -0.83728 0.03005 -3.08390 1.33797 -2.82152 -0.76885 -1.76725 0.35645 2.40912 0.06364 -3.09641 -3.11315 0.00999 3.10162 -0.03803 -0.00468 3.13886 -1.02479 -3.11920 1.06836 3.13695 1.04254 -1.05309 1.09163 -1.00278 -3.09841 3.11362 -0.04056 -0.00774 3.12126 3.14115 -0.00289 -0.00240 3.13674 0.00000 3.13792 -3.12943 0.00849 -3.13877 0.00651 0.00529 -3.13262 -3.02592 0.14478 1.23118 -1.88131 -0.81390 2.35679 -0.00005 0.00000 -0.00005 0.00015 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00017 0.00000 -0.00010 0.00037 0.00005 0.00008 0.00010 -0.00008 -0.00005 -0.00004 -0.00002 -0.00002 0.00008 0.00003 0.00005 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00025 0.00002 -0.00003 0.00000 0.00006 -0.00009 -0.00013 0.00002 -0.00001 0.00015 0.00011 -0.00003 -0.00008 0.00015 -0.00007 -0.00008 0.00006 -0.00001 -0.00005 0.00003 -0.00006 0.00006 0.00000 -0.00005 0.00001 0.00002 0.00017 -0.00019 0.00006 -0.00014 0.00007 0.00013 0.00011 0.00003 -0.00020 -0.00017 0.00009 -0.00012 -0.00005 0.00017 0.00052 0.00064 -0.00046 -0.00056 -0.00036 0.00009 0.00002 0.00037 0.00037 0.00042 0.00039 0.00039 0.00045 0.00006 -0.00006 0.00004 -0.00008 0.00008 0.00001 0.00010 0.00004 0.00014 0.00016 0.00014 0.00020 0.00022 0.00020 0.00001 0.00003 0.00002 -0.00011 -0.00032 0.00001 -0.00020 -0.00007 -0.00006 -0.00001 0.00001 0.00003 0.00011 0.00023 0.00031 0.00000 -0.00007 -0.00001 -0.00009 0.00082 0.00075 0.00073 0.00067 0.00083 0.00076 -0.00017 -0.00002 -0.00009 0.00013 0.00000 -0.00008 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00002 0.00005 -0.00012 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00006 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00008 0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00008 0.00000 -0.00003 -0.00010 -0.00006 0.00017 -0.00018 -0.00056 0.00041 0.00048 0.00041 -0.00004 -0.00029 0.00015 0.00016 0.00013 0.00007 0.00008 0.00005 -0.00032 0.00005 -0.00024 0.00013 0.00001 0.00006 -0.00007 -0.00002 -0.00029 -0.00026 -0.00030 -0.00032 -0.00029 -0.00033 -0.00024 -0.00021 -0.00025 0.00032 0.00033 -0.00008 -0.00007 0.00010 -0.00004 0.00004 -0.00009 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00007 0.00009 0.00007 0.00012 -0.00014 0.00013 -0.00013 0.00012 -0.00014 -0.00034 -0.00002 -0.00018 0.00050 0.00005 0.00000 0.00011 -0.00009 0.00000 -0.00004 -0.00003 -0.00001 0.00007 0.00002 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00005 0.00001 0.00000 0.00004 -0.00037 0.00004 -0.00004 0.00001 0.00004 -0.00006 -0.00007 0.00002 -0.00001 0.00008 0.00009 -0.00003 -0.00006 0.00012 -0.00005 -0.00006 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00005 -0.00004 -0.00001 0.00003 0.00014 -0.00018 0.00009 -0.00013 0.00004 0.00012 0.00007 0.00004 -0.00012 -0.00017 0.00006 -0.00022 -0.00011 0.00034 0.00034 0.00008 -0.00005 -0.00008 0.00005 0.00005 -0.00027 0.00052 0.00053 0.00056 0.00046 0.00047 0.00050 -0.00025 0.00000 -0.00020 0.00005 0.00008 0.00008 0.00003 0.00002 -0.00016 -0.00011 -0.00016 -0.00012 -0.00007 -0.00013 -0.00023 -0.00018 -0.00023 0.00021 0.00001 -0.00007 -0.00027 0.00003 -0.00009 0.00004 -0.00009 0.00001 0.00010 0.00020 0.00029 -0.00005 -0.00014 0.00007 -0.00002 0.00094 0.00062 0.00086 0.00054 0.00095 0.00063 3.45329 2.67679 2.73349 2.65075 1.88126 2.34858 2.87072 2.69325 2.67053 2.93551 2.08993 2.08895 2.66943 2.66258 2.06853 2.67266 2.06737 2.08506 2.08885 2.08793 2.65227 2.06621 2.89551 2.08567 2.09160 2.06943 1.91752 2.11058 2.11523 2.05683 1.95566 1.90835 1.91299 1.91234 1.89642 1.87636 2.00016 2.16324 2.11963 2.10129 2.08471 2.09718 2.09340 2.12506 2.06466 1.92903 1.92866 1.93683 1.89205 1.88682 1.88904 2.07789 2.08083 2.12446 2.07071 2.10293 2.10954 1.96692 1.84114 1.97144 1.88412 1.91369 1.88124 2.15698 1.89699 2.22884 -3.13092 0.02940 1.34362 -2.88785 -0.83723 0.03009 -3.08416 1.33848 -2.82100 -0.76829 -1.76679 0.35692 2.40962 0.06338 -3.09641 -3.11335 0.01004 3.10170 -0.03795 -0.00465 3.13888 -1.02494 -3.11930 1.06820 3.13683 1.04247 -1.05322 1.09140 -1.00296 -3.09864 3.11383 -0.04056 -0.00781 3.12099 3.14118 -0.00299 -0.00237 3.13665 0.00001 3.13802 -3.12923 0.00878 -3.13882 0.00637 0.00536 -3.13264 -3.02498 0.14540 1.23204 -1.88077 -0.81296 2.35742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000019 0.001901 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.399704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 13 13 13 11 7 13 14 25 14 6 7 8 10 15 16 9 11 17 12 18 19 20 21 12 22 14 23 24 1.8276 1.4165 1.4466 1.4025 0.9955 1.2428 1.5191 1.4253 1.4132 1.5534 1.106 1.1054 1.4126 1.409 1.0946 1.4143 1.094 1.1034 1.1054 1.1049 1.4035 1.0934 1.5323 1.1037 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 6 6 7 5 5 5 10 10 15 2 2 5 5 5 11 7 7 12 6 6 6 19 19 20 1 1 8 9 9 11 2 2 2 14 14 23 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 7 8 8 10 15 16 15 16 16 5 9 9 11 17 17 12 18 18 19 20 21 20 21 21 8 12 12 11 22 22 14 23 24 23 24 24 4 13 13 118.5676 109.8869 120.9255 121.1958 117.8473 112.0489 109.3436 109.6103 109.5682 108.6579 107.5027 114.5954 123.9465 121.449 120.3884 119.448 120.1634 119.9418 121.7572 118.2972 110.5253 110.5032 110.9681 108.409 108.1095 108.2346 119.0524 119.2144 121.733 118.638 120.4962 120.8655 112.6891 105.4856 112.9529 107.9588 109.656 107.7834 123.5984 108.696 127.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 13 13 7 7 7 25 25 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 15 15 15 16 16 16 2 2 5 5 5 5 17 17 7 7 18 18 1 1 8 8 2 2 23 23 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 7 7 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 5 9 14 23 24 4 13 10 15 16 10 15 16 2 9 2 9 11 17 11 17 19 20 21 19 20 21 19 20 21 12 18 12 18 1 12 1 12 11 22 11 22 9 22 9 22 3 4 3 4 3 -179.4075 1.6799 76.9869 -165.4569 -47.9725 1.7215 -176.6942 76.6598 -161.6613 -44.0517 -101.2558 20.4231 138.0327 3.6462 -177.4112 -178.3703 0.5724 177.7096 -2.1788 -0.2682 179.8434 -58.716 -178.7168 61.2124 179.7341 59.7333 -60.3375 62.5459 -57.4549 -177.5257 178.3974 -2.3241 -0.4436 178.8349 179.9749 -0.1658 -0.1376 179.7217 0.0001 179.7896 -179.3031 0.4864 -179.8381 0.3732 0.3029 -179.4858 -173.3723 8.2952 70.5413 -107.7912 -46.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.55819999999994 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2.461479 4.890333 2.898964 4.540353 5.109931 4.312637 0.000000 7.250399 2.480014 1.402455 1.242817 4.433655 5.016005 3.182042 5.468188 3.316229 4.913273 5.535276 4.628265 1.532266 0.000000 5.268136 3.845466 7.434429 5.936116 2.154913 1.105962 3.443705 2.652649 4.619531 2.187951 4.051995 4.870541 5.289909 6.103762 0.000000 6.127645 2.535086 6.156795 4.984557 2.157932 1.105428 2.761668 3.360450 4.137266 2.175738 4.544488 4.876557 3.892053 4.906262 1.783394 0.000000 2.920012 4.560685 7.701002 6.203738 2.171697 2.760279 3.427573 1.094607 3.917291 3.653815 2.175599 3.443038 5.855453 6.447891 2.417185 3.662219 0.000000 4.954959 2.790452 3.429942 3.310021 3.474043 4.755125 2.195195 3.916504 1.094003 5.320530 3.406951 2.159675 2.607292 2.833047 5.593218 4.881317 5.010959 0.000000 6.505822 2.701941 5.344622 3.447703 2.800352 2.198293 3.034420 3.929227 4.244855 1.103367 4.913688 5.064286 3.785382 3.967784 3.105911 2.535530 4.336814 4.837875 0.000000 7.096708 4.015276 7.030603 5.229898 3.503341 2.199514 4.260515 4.436863 5.580573 1.105372 5.707074 6.206646 5.251104 5.675133 2.532009 2.503140 4.431158 6.325704 1.791530 0.000000 5.740693 3.978678 6.800733 4.741262 2.827264 2.205064 3.697872 3.377511 4.754088 1.104884 4.501167 5.099675 5.234080 5.401355 2.542648 3.101893 3.378236 5.592395 1.787753 1.790791 0.000000 2.930926 4.672876 5.781144 5.238900 3.955488 5.473781 3.441496 3.447573 2.182985 6.191469 2.177106 1.093384 4.977515 5.143557 5.943525 5.952371 4.344692 2.487928 6.063455 7.270364 6.097161 0.000000 7.883198 2.040422 2.707413 3.103193 4.422397 4.618017 3.330223 5.699180 3.951325 4.850910 6.069063 5.356570 1.103687 2.146819 5.654966 4.045169 6.588348 3.679365 4.072853 5.362275 5.689947 6.047527 0.000000 6.766472 2.136937 2.547841 3.256241 4.077678 4.827390 2.723924 5.060803 2.727759 5.373522 5.047699 4.076773 1.106827 2.171139 5.794720 4.471854 6.082667 2.189443 4.728818 6.136936 6.022006 4.583048 1.785885 0.000000 8.651514 4.437036 0.995491 2.431021 6.330946 6.976768 5.039568 7.237581 4.823880 6.754409 7.079280 5.984179 3.267836 1.976794 8.062504 6.873890 8.246690 4.038981 5.745155 7.479608 7.147575 6.208869 3.587637 3.502761 0.000000 0.8981029 0.3317746 0.2666197 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5552 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.21923653890 -1072.21987932443 -0.000642785527 -1072.41926689788 -0.199387573452 -1072.23977150544 0.179495392440 -1072.49937304600 -0.259601540563 -1072.51755813152 -0.018185085524 -1072.51827209486 -0.000713963332 -1072.51836035071 -0.000088255850 -1072.51836752767 -0.000007176961 -1072.51836418726 0.000003340411 -1072.51836450502 -0.000000317763 -1072.51836454202 -0.000000036998 -1072.51836473725 -0.000000195235 -1072.51836476872 -0.000000031463 -1072.51836476944 -0.000000000725 -1072.51836476948 -0.000000000036 -1072.51836476948 -0.000000000008 -1072.51836476949 -0.000000000001 -1072.51836477 18 1.069136863603e+03 -4.461291104051e+03 1.351251308834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14627723e-01 6.36470961e-01 3.46871481e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045398119 0.007293650 -0.013995858 -0.001081406 -0.008793947 0.003761331 0.009924317 0.029367872 -0.003116934 -0.037768517 -0.052090577 -0.032096247 -0.001142984 0.003300970 0.003810348 -0.003473934 -0.002245735 0.015878815 0.004328556 -0.013483654 0.001364074 0.002625773 -0.001268505 -0.000592132 -0.005616902 0.009007610 -0.000256304 -0.004315109 -0.005661727 -0.005101903 -0.021999537 -0.005221805 0.006592132 -0.000310613 0.006366907 -0.001485014 -0.012525885 -0.007792177 0.014353653 0.022524121 0.039457179 0.028935748 0.001104121 0.000449544 -0.002856078 0.003982514 -0.000414309 -0.004770858 0.001788794 -0.001550087 0.000731170 -0.000288092 0.000827832 -0.000397140 -0.003359410 0.002256863 -0.001818797 -0.001697295 -0.005886666 0.002499438 0.005331200 -0.000521614 -0.003113931 0.001363187 0.001958052 -0.000857105 -0.000734699 0.008539144 -0.005282022 -0.002888326 -0.000239379 -0.003164367 -0.001167992 -0.003655440 0.000977980 0.052090577 0.013397505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.53470178897 -1072.53474269443 -0.000040905455 -1072.53474173983 0.000000954601 -1072.53474313788 -0.000001398058 -1072.53474315294 -0.000000015053 -1072.53474319400 -0.000000041061 -1072.53474319594 -0.000000001943 -1072.53474319604 -0.000000000102 -1072.53474319610 -0.000000000054 -1072.53474320 9 1.068345002720e+03 -4.430376821919e+03 1.336313842885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697572 -18.833296 -18.810982 -18.791650 -10.060450 -9.991523 -9.974774 -9.961863 -9.924502 -9.922107 -9.921743 -9.917619 -9.899652 -9.878306 -9.176588 -7.002328 -6.988572 -6.988364 -1.040462 -0.989552 -0.961226 -0.808300 -0.764815 -0.720710 -0.711201 -0.669582 -0.652188 -0.592066 -0.577211 -0.548317 -0.520118 -0.491399 -0.480345 -0.463791 -0.436218 -0.432635 -0.426329 -0.403854 -0.391580 -0.381255 -0.376380 -0.373489 -0.360636 -0.349772 -0.333211 -0.325604 -0.317587 -0.312862 -0.299579 -0.291994 -0.289451 -0.266945 -0.263891 -0.254989 -0.232405 -0.199004 -0.073789 -0.047636 -0.036640 -0.011084 0.009646 0.043560 0.075717 0.087026 0.107155 0.110031 0.118235 0.123638 0.132855 0.139207 0.148019 0.160731 0.166827 0.169691 0.178554 0.179974 0.195734 0.200347 0.213710 0.222266 0.232923 0.259492 0.263352 0.276007 0.279499 0.284532 0.289920 0.299445 0.308538 0.328957 0.331704 0.349903 0.353803 0.362570 0.366699 0.376957 0.384125 0.392655 0.403199 0.415510 0.421386 0.430952 0.437107 0.449252 0.476663 0.493839 0.500196 0.507524 0.527875 0.533852 0.574380 0.591541 0.599042 0.617476 0.631071 0.644273 0.653899 0.658605 0.697115 0.721112 0.741243 0.755784 0.768867 0.793736 0.830957 0.848380 0.869068 0.876039 0.897057 0.908673 0.914348 0.964313 0.971007 0.990974 0.995916 1.036059 1.068428 1.076999 1.095571 1.109201 1.121229 1.153099 1.160944 1.202308 1.217463 1.274963 1.315774 1.416615 1.454742 1.565385 1.666034 1.804412 5.881015 5.912940 5.915529 8.816279 22.277355 22.347779 22.506058 22.536548 22.574623 22.597323 22.659906 22.662130 22.697376 22.780355 41.427241 41.504331 41.554403 217.718430 137.016904 29.116268 29.115922 29.116891 15.957529 15.957040 15.955753 15.956353 15.954696 15.954469 15.954745 15.954019 15.957544 15.957646 21.398098 20.479122 20.497586 20.497463 2.506623 2.539533 2.867447 1.826045 2.265897 1.726610 1.661065 1.766738 1.827405 1.900510 1.479390 1.493235 1.717147 1.522001 1.510653 1.310502 1.348727 2.060249 2.031676 1.388697 1.201258 1.594742 1.160593 1.671287 1.955140 1.473164 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-0.04979 -0.08391 0.04447 -0.13124 0.27965 -0.15519 -0.08954 0.00627 0.06121 0.12306 -0.14120 0.00567 -0.10140 0.05210 0.26564 0.32949 -0.05252 0.21051 0.38784 0.17338 -0.06714 0.11785 0.27007 -0.31072 0.19341 0.00002 0.00040 0.00580 0.00113 -0.00926 0.00131 0.02092 -0.06878 -0.00029 0.00495 -0.00715 0.00072 0.00171 -0.00884 -0.00786 -0.00021 0.01394 0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97454 1.01042 1.08667 0.92887 1.78372 1.80275 1.80113 0.22885 0.22740 0.22799 0.68045 0.92237 0.89675 0.60897 0.96689 0.95551 1.13231 0.85936 0.94276 0.90877 0.98514 1.16074 1.29006 0.18164 0.33919 0.45780 1.13237 0.85939 0.95425 0.88594 1.15783 1.14765 1.13905 0.39564 0.38543 0.35782 1.13257 0.85910 0.98206 0.85205 1.11609 1.12198 1.12921 0.38817 0.34874 0.27045 1.17439 0.81392 0.75653 0.40275 0.89988 0.89482 0.79019 -0.14823 -0.13112 0.16515 1.17425 0.81422 0.72218 0.68070 0.92433 0.85451 0.89675 0.17125 0.10880 0.15865 1.17444 0.81386 0.77176 0.34728 0.75999 0.94508 0.82978 -0.02549 -0.02601 0.17227 1.17437 0.81400 0.75080 0.54222 0.92074 0.90823 0.79342 0.12701 0.13280 0.20885 1.17431 0.81410 0.74759 0.51861 0.91756 0.90518 0.81715 0.09235 0.10696 0.24188 1.17426 0.81438 0.72607 0.68635 0.91245 0.90416 0.88303 0.21364 0.20087 0.16691 1.17448 0.81399 0.74697 0.65001 0.75690 0.94068 0.84204 -0.03313 0.00425 0.21446 1.17437 0.81408 0.75065 0.54231 0.89470 0.92359 0.80035 0.00936 0.10886 0.22350 1.17432 0.81416 0.74598 0.63931 0.84495 0.87217 0.90396 0.12847 0.14272 0.13055 1.17470 0.81401 0.81456 0.22695 0.75215 0.76015 0.90941 0.14102 0.10822 0.10644 0.51473 0.27942 0.51054 0.26446 0.51192 0.22516 0.51541 0.24889 0.50880 0.23868 0.51149 0.27592 0.51068 0.27166 0.51167 0.23458 0.50684 0.21394 0.50662 0.24687 0.47053 0.14279 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.071138 -0.257762 -0.415368 -0.200429 0.381737 -0.505646 0.237044 -0.372429 -0.335698 -0.682126 -0.110644 -0.241756 -0.396594 0.192402 0.205855 0.225007 0.262923 0.235699 0.252524 0.212591 0.217656 0.253754 0.279218 0.246506 0.386674 0.00000 -1.33743321e+00 5.49813838e-01 4.54775163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3994 1.3975 1.1559 3.8529 -88.7218 -80.9993 -91.7504 -9.0778 2.6805 -5.3419 -1.5646 6.1578 -4.5933 -9.0778 2.6805 -5.3419 -181.0087 -17.3365 86.2297 -30.7754 0.0029 19.1701 -46.0389 4.0478 15.7194 15.2836 -3383.1542 -1256.5971 -466.7061 -47.6902 206.5334 76.5658 90.8184 82.9713 117.4801 -746.0024 -605.7313 -262.4204 -37.3149 61.4841 -21.5365 0 -1072.5347432 8.772E-9 3.701E-5 -1.1632301,4.5782044,-3.4149743,-6.7491328,1.9928613,-3.9716013 C01 [X(C10H11Cl1O3)] -1.3374332 0.5498138 0.4547752 @ -0.000046526 -0.000014324 0.000018690 -0.000034757 0.000053583 -0.000007168 -0.000088287 0.000146217 0.000023746 -0.000013192 0.000028550 -0.000036715 -0.000018888 0.000041791 -0.000017497 -0.000000782 -0.000036866 0.000018879 0.000017966 -0.000045528 0.000033359 -0.000005675 0.000011673 -0.000006309 0.000027327 0.000026717 -0.000005940 0.000011371 0.000001718 0.000001987 0.000078029 -0.000002519 -0.000007613 -0.000033058 -0.000014124 0.000004559 0.000038564 -0.000031646 -0.000008399 0.000098442 -0.000173908 0.000048877 -0.000008375 0.000006543 -0.000005221 -0.000009243 0.000004105 -0.000007072 -0.000001185 -0.000004053 0.000002846 0.000001082 -0.000001000 -0.000004859 0.000000283 -0.000001882 -0.000000891 -0.000005100 0.000001198 -0.000004866 -0.000007184 0.000000358 -0.000001747 -0.000003316 0.000004095 0.000008785 -0.000010328 0.000001701 -0.000009960 0.000001420 0.000007868 -0.000008115 0.000011409 -0.000010267 -0.000029357 203.55819999999994 AuxInfo=1/0/N:10,6,12,9,8,13,5,11,7,14,1,3,4,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25ClOOO1C3CC3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s7;s6;s1s8;s9s11;s2;s3s4s13;s6;s6;s8;s9;s10;s10;s10;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248826 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:10,6,12,9,8,13,5,11,7,14,1,3,4,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25ClOOO1C3CC3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s7;s6;s1s8;s9s11;s2;s3s4s13;s6;s6;s8;s9;s10;s10;s10;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21814.inp" -scrdir="/scratch/" chk=000248826-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 000248826 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000061 0.062275 0.018487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.305297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.1831834491 170 392 170 56 56 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 25 25 25 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 0 203.55819999999994 AuxInfo=1/0/N:10,6,12,9,8,13,5,11,7,14,1,3,4,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25ClOOO1C3CC3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s7;s6;s1s8;s9s11;s2;s3s4s13;s6;s6;s8;s9;s10;s10;s10;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032682 0.000000 8.213695 3.676825 0.000000 7.070972 2.876323 2.332490 0.000000 4.123315 2.391315 5.707439 4.355810 0.000000 5.345594 2.796751 6.353106 4.870124 1.519060 0.000000 4.619600 1.416507 4.365696 3.342100 1.425254 2.562075 0.000000 2.797523 3.686869 6.676502 5.304736 1.413188 2.555090 2.431076 0.000000 4.109277 2.497302 4.217720 3.555724 2.475375 3.866332 1.412565 2.822743 0.000000 6.143812 3.251233 6.304445 4.443478 2.548015 1.553429 3.284967 3.499500 4.545325 0.000000 1.827581 4.205812 6.569448 5.431479 2.448827 3.847831 2.792052 1.408967 2.423404 4.692326 0.000000 2.795295 3.771893 5.478923 4.686653 2.862136 4.380559 2.447458 2.456646 1.414345 5.139588 1.403489 0.000000 6.907146 1.446594 2.385873 2.494129 3.726153 4.240034 2.461478 4.890333 2.898964 4.540354 5.109931 4.312636 0.000000 7.250399 2.480015 1.402455 1.242817 4.433655 5.016006 3.182042 5.468188 3.316229 4.913273 5.535276 4.628264 1.532267 0.000000 5.268137 3.845466 7.434430 5.936117 2.154914 1.105962 3.443705 2.652649 4.619532 2.187952 4.051996 4.870541 5.289909 6.103762 0.000000 6.127646 2.535086 6.156795 4.984557 2.157932 1.105429 2.761668 3.360450 4.137266 2.175739 4.544488 4.876557 3.892053 4.906262 1.783394 0.000000 2.920013 4.560685 7.701003 6.203738 2.171698 2.760279 3.427574 1.094608 3.917291 3.653816 2.175599 3.443038 5.855453 6.447892 2.417186 3.662219 0.000000 4.954958 2.790452 3.429943 3.310021 3.474043 4.755126 2.195195 3.916504 1.094003 5.320531 3.406952 2.159674 2.607293 2.833047 5.593219 4.881317 5.010959 0.000000 6.505822 2.701941 5.344623 3.447703 2.800351 2.198293 3.034420 3.929227 4.244856 1.103367 4.913689 5.064286 3.785383 3.967784 3.105911 2.535530 4.336814 4.837875 0.000000 7.096708 4.015276 7.030603 5.229898 3.503341 2.199513 4.260514 4.436862 5.580574 1.105371 5.707073 6.206646 5.251104 5.675133 2.532008 2.503140 4.431157 6.325704 1.791529 0.000000 5.740693 3.978678 6.800733 4.741262 2.827264 2.205063 3.697872 3.377510 4.754088 1.104884 4.501167 5.099675 5.234080 5.401356 2.542648 3.101894 3.378236 5.592395 1.787753 1.790791 0.000000 2.930926 4.672875 5.781143 5.238899 3.955488 5.473782 3.441496 3.447574 2.182985 6.191470 2.177107 1.093385 4.977515 5.143557 5.943525 5.952371 4.344693 2.487927 6.063455 7.270364 6.097162 0.000000 7.883198 2.040422 2.707413 3.103192 4.422396 4.618017 3.330222 5.699179 3.951325 4.850910 6.069063 5.356569 1.103687 2.146819 5.654966 4.045169 6.588348 3.679365 4.072853 5.362275 5.689947 6.047526 0.000000 6.766472 2.136938 2.547842 3.256242 4.077678 4.827390 2.723924 5.060803 2.727760 5.373523 5.047699 4.076773 1.106827 2.171140 5.794720 4.471854 6.082668 2.189443 4.728818 6.136936 6.022007 4.583047 1.785885 0.000000 8.651514 4.437037 0.995491 2.431021 6.330946 6.976768 5.039568 7.237581 4.823881 6.754409 7.079281 5.984179 3.267836 1.976794 8.062504 6.873890 8.246691 4.038982 5.745156 7.479608 7.147575 6.208869 3.587636 3.502761 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:10,6,12,9,8,13,5,11,7,14,1,3,4,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25ClOOO1C3CC3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s7;s6;s1s8;s9s11;s2;s3s4s13;s6;s6;s8;s9;s10;s10;s10;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8981026 0.3317746 0.2666197 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= 6105 NPrTT= 30707 LenC2= 5552 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.24127956923 -1072.19149511776 0.049784451465 -1072.40831678303 -0.216821665269 -1072.26272006263 0.145596720401 -1072.50839857962 -0.245678516993 -1072.53399560881 -0.025597029183 -1072.53458690902 -0.000591300210 -1072.53472808658 -0.000141177561 -1072.53475250674 -0.000024420160 -1072.53475496078 -0.000002454043 -1072.53477717361 -0.000022212828 -1072.53477719731 -0.000000023704 -1072.53477732353 -0.000000126217 -1072.53477748008 -0.000000156548 -1072.53477749666 -0.000000016581 -1072.53477749725 -0.000000000596 -1072.53477749736 -0.000000000101 -1072.53477749737 -0.000000000016 -1072.53477749735 0.000000000021 -1072.53477750 19 1.068345110751e+03 -4.430377209335e+03 1.336314137637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 2.73D+02 1.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 7.01D+01 2.54D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 4.82D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 5.00D-04 2.22D-03. 53 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 6.45D-08 2.94D-05. 9 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 7.27D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.24D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.301 -3.368 132.500 11.478 0.347 80.125 286.760 -5.125 245.198 39.374 3.353 139.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.600S 2018-01-26T21:27:39.000+01:00 -100.69755 -18.83331 -18.81099 -18.79168 -10.06047 -9.99153 -9.97476 -9.96185 -9.92449 -9.92209 -9.92173 -9.91761 -9.89965 -9.87830 -9.17656 -7.00230 -6.98855 -6.98834 -1.04047 -0.98955 -0.96124 -0.80829 -0.76481 -0.72071 -0.71120 -0.66958 -0.65218 -0.59207 -0.57720 -0.54831 -0.52011 -0.49140 -0.48035 -0.46379 -0.43622 -0.43264 -0.42633 -0.40385 -0.39158 -0.38126 -0.37638 -0.37349 -0.36064 -0.34976 -0.33320 -0.32560 -0.31758 -0.31286 -0.29959 -0.29199 -0.28945 -0.26694 -0.26389 -0.25500 -0.23240 -0.19900 -0.07380 -0.04763 -0.03663 -0.01107 0.00964 0.04355 0.07572 0.08703 0.10716 0.11003 0.11823 0.12364 0.13285 0.13919 0.14802 0.16074 0.16682 0.16967 0.17854 0.17997 0.19574 0.20034 0.21370 0.22226 0.23291 0.25949 0.26337 0.27603 0.27949 0.28452 0.28997 0.29942 0.30854 0.32893 0.33172 0.34983 0.35380 0.36257 0.36670 0.37695 0.38411 0.39265 0.40321 0.41551 0.42141 0.43095 0.43713 0.44924 0.47666 0.49383 0.50016 0.50752 0.52785 0.53382 0.57438 0.59154 0.59901 0.61747 0.63106 0.64426 0.65389 0.65863 0.69716 0.72112 0.74123 0.75579 0.76883 0.79375 0.83097 0.84839 0.86909 0.87604 0.89707 0.90867 0.91434 0.96432 0.97101 0.99098 0.99594 1.03604 1.06845 1.07701 1.09557 1.10920 1.12125 1.15312 1.16096 1.20230 1.21750 1.27496 1.31578 1.41661 1.45474 1.56535 1.66602 1.80437 5.88103 5.91294 5.91553 8.81631 22.27737 22.34776 22.50607 22.53655 22.57463 22.59733 22.65991 22.66214 22.69739 22.78037 41.42723 41.50431 41.55440 217.71846 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.071071 -0.257709 -0.415316 -0.200362 0.381930 -0.505714 0.236999 -0.372491 -0.335729 -0.682142 -0.110761 -0.241758 -0.396520 0.192238 0.205861 0.225006 0.262916 0.235672 0.252537 0.212595 0.217657 0.253757 0.279213 0.246502 0.386690 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 Cl O O O C C C C C C C C C C -0.071071 -0.257709 -0.028626 -0.200362 0.381930 -0.074847 0.236999 -0.109575 -0.100056 0.000647 -0.110761 0.011999 0.129195 0.192238 0.00000 -1.38964172e+00 -2.85919876e-01 -5.34172097e-01 1.66301308e+02 -3.36767017e+00 1.32500036e+02 1.14777833e+01 3.47362702e-01 8.01251292e+01 -7.7386 -0.0020 -0.0016 -0.0002 3.6321 5.0263 29.4445 35.3447 49.8550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4066 35.3369 49.8513 72.7736 109.4962 133.6602 190.9315 196.7579 237.0382 264.2453 284.5352 287.2986 362.4231 374.3193 422.7590 462.5647 488.4343 502.3977 539.0572 583.7992 617.7607 630.2243 634.4531 720.8754 732.9868 793.3283 799.1441 827.9806 836.5073 887.7433 922.9827 972.5190 1000.8341 1018.4528 1044.0943 1055.5730 1066.1113 1094.3490 1135.6984 1179.1325 1218.9344 1236.0895 1241.5796 1266.8834 1279.2769 1311.8147 1355.8860 1379.7860 1388.9161 1404.1932 1449.0666 1465.6909 1475.2485 1477.5755 1490.5683 1588.4293 1600.4981 1690.3448 2985.1800 2998.4115 3002.2777 3052.4810 3078.4352 3081.0105 3098.2358 3152.3703 3155.6234 3176.7112 3519.6299 7.2277 6.3646 9.3949 2.8182 6.9061 3.6253 4.4291 1.4577 7.4738 1.7194 4.1459 5.5435 5.0397 5.6571 3.8681 3.4892 2.0544 3.2446 3.9646 4.0708 5.0089 4.4396 1.6333 4.5235 3.2958 1.2206 1.5073 4.4960 4.6171 1.4016 1.3490 2.4426 2.9919 3.0293 2.3344 2.2419 1.8509 1.8195 1.9160 1.9200 1.6908 1.5532 1.2867 1.7778 1.2459 1.4227 1.5306 4.1581 1.4411 3.1251 1.0834 1.3714 1.0542 1.7068 1.0796 7.1651 7.7098 9.0801 1.0352 1.0596 1.0623 1.1017 1.0987 1.1002 1.1011 1.0882 1.0923 1.0966 1.0643 0.0037 0.0047 0.0138 0.0088 0.0488 0.0382 0.0951 0.0332 0.2474 0.0707 0.1978 0.2696 0.3900 0.4670 0.4073 0.4399 0.2888 0.4825 0.6788 0.8174 1.1262 1.0389 0.3874 1.3850 1.0433 0.4526 0.5671 1.8160 1.9035 0.6508 0.6771 1.3611 1.7657 1.8513 1.4993 1.4718 1.2395 1.2838 1.4561 1.5728 1.4801 1.3982 1.1686 1.6812 1.2013 1.4425 1.6579 4.6641 1.6379 3.6305 1.3403 1.7358 1.3518 2.1955 1.4132 10.6515 11.6361 15.2860 5.4351 5.6128 5.6417 6.0484 6.1346 6.1535 6.2273 6.3711 6.4083 6.5201 7.7683 0.6038 0.9390 0.5515 0.1609 1.5817 0.2815 1.8935 0.5940 0.9499 1.2481 3.8783 0.4783 0.6383 1.9648 9.0921 10.0888 38.6871 6.2642 28.6296 1.1355 5.1628 25.3782 145.2852 5.5433 0.8318 11.0078 48.8664 18.2373 17.9663 17.4000 0.2439 20.2174 165.2717 143.4824 83.1171 31.5280 8.5054 12.1775 79.7076 81.1772 6.0422 66.9428 12.7139 6.6143 1.3462 1.0995 17.6249 8.0699 8.6972 15.1462 45.6896 51.9685 16.7958 95.9673 13.4227 1.6399 4.6140 194.8365 41.1728 34.5545 28.2146 7.2369 5.7783 46.8603 28.5268 13.4239 1.4633 4.2219 32.3304 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.08 -0.04 0.08 -0.01 0.03 -0.18 0.32 -0.16 0.19 0.08 0.27 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.08 -0.02 0.01 -0.13 -0.05 -0.01 0.05 -0.03 0.00 -0.20 -0.09 -0.10 0.09 -0.05 -0.02 -0.01 -0.04 -0.01 -0.14 -0.03 0.03 -0.04 0.12 0.07 0.04 -0.03 0.02 0.16 0.00 0.06 0.07 -0.06 -0.02 0.15 -0.02 0.01 -0.31 -0.08 -0.13 0.02 -0.10 -0.10 0.16 -0.11 -0.15 0.11 -0.05 -0.02 -0.19 -0.08 0.04 0.05 -0.12 0.02 -0.05 0.40 -0.12 0.24 0.04 0.06 0.05 0.02 -0.10 -0.13 -0.27 0.29 0.13 0.21 0.01 -0.02 -0.02 -0.04 0.00 -0.08 -0.05 0.07 0.03 -0.07 -0.08 -0.01 0.00 0.03 0.07 -0.06 -0.12 -0.14 -0.16 0.08 0.04 0.01 -0.01 0.08 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