Gaussian 09 GINC-KIMIK2021 CBGUSER 000238406 EM64L-G09RevD.01 11-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 161.51340639999995 0 1 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24551.inp" -scrdir="/scratch/" chk=000238406.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 000238406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 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 1 1 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 (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 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 9 9 9 7 21 6 7 11 12 8 13 14 9 15 10 16 17 18 19 20 1.7968 1.3449 1.3488 1.417 0.985 1.5344 1.5292 1.1105 1.1085 1.5345 1.1078 1.1093 1.5586 1.1219 1.5265 1.1078 1.1081 1.0963 1.0963 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 9 6 6 6 10 10 16 1 1 1 2 2 3 8 8 8 18 18 19 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 10 16 17 16 17 17 2 3 7 3 7 7 18 19 20 19 20 20 111.8247 110.5351 109.8027 109.8344 110.3376 110.8774 105.33 111.4068 110.0679 109.7865 109.8076 110.0699 105.5382 113.1515 107.4269 102.7402 111.9117 112.2836 108.8098 111.4646 110.0554 109.9778 109.6622 109.6912 105.8344 109.5725 109.3063 110.0028 102.1623 111.7265 113.7845 111.7425 111.741 111.1511 107.3384 107.2975 107.3242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 15 15 15 6 6 6 16 16 16 17 17 17 4 4 4 5 5 5 5 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 9 15 8 13 14 8 13 14 8 13 14 4 9 15 4 9 15 4 9 15 10 16 17 10 16 17 10 16 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 20 -44.3506 79.6782 -165.6488 174.9015 -63.0448 52.7096 -63.1376 58.9161 174.6704 52.2408 174.2945 -69.9511 -65.3445 173.1166 50.4047 173.0098 51.4709 -71.2411 56.7053 -64.8336 172.4544 179.6554 -58.4451 57.7726 57.4514 179.3509 -64.4314 -58.3164 63.5831 179.8008 166.5759 44.6497 -70.4039 -68.6442 169.4296 54.376 56.0214 -65.9048 179.0416 -60.3303 59.9642 179.8334 177.543 -62.1625 57.7067 61.7182 -177.9874 -58.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3459 LenP2D= 11677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00310 0.00313 0.00416 0.00454 0.00571 0.03498 0.03527 0.03668 0.04220 0.04790 0.04820 0.04837 0.05013 0.05503 0.05557 0.07802 0.07952 0.08130 0.08287 0.08334 0.09170 0.12111 0.12176 0.12203 0.15857 0.16000 0.16008 0.16257 0.17001 0.19256 0.21617 0.21898 0.21931 0.22165 0.24630 0.25529 0.28170 0.29014 0.29162 0.29729 0.30280 0.31323 0.32644 0.32687 0.32775 0.32804 0.32828 0.32840 0.33829 0.34098 0.34104 0.35795 0.42168 0.50516 0.52260 0.56023 RFO step: Lambda=-9.49731568D-07. 1 2 3 0.00109259 0.00000107 0.00000000 0.00000134 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.54227 2.65963 2.69759 2.76959 1.87644 2.91901 2.91382 2.09034 2.09665 2.91959 2.09718 2.09276 2.91712 2.08565 2.91723 2.09611 2.09598 2.09043 2.09025 2.08836 1.90134 1.94807 1.91093 1.92327 1.91402 1.90303 1.86254 1.96309 1.90745 1.91228 1.90637 1.91472 1.85687 1.95974 1.89195 1.82003 1.97590 1.93625 1.87137 1.96442 1.90704 1.91058 1.91118 1.91227 1.85514 1.87204 1.88121 1.96813 1.85373 1.95668 1.92663 1.93787 1.93754 1.94438 1.87847 1.88112 1.88174 -0.98359 1.21235 -3.08126 3.06881 -1.09394 0.93432 -1.09179 1.02864 3.05690 0.95167 3.07211 -1.18282 -1.10202 3.03168 0.92686 3.06037 0.91088 -1.19394 1.02682 -1.12266 3.05570 3.13012 -1.02592 0.99907 1.00907 3.13621 -1.12198 -1.01995 1.10719 3.13219 3.04264 0.92756 -1.13532 -1.05409 3.11402 1.05114 1.08715 -1.02792 -3.09080 -1.04735 1.04158 3.13899 3.11103 -1.08321 1.01419 1.08274 -3.11151 -1.01411 -0.00021 0.00011 0.00009 -0.00029 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00042 -0.00008 0.00001 0.00002 0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00005 0.00017 -0.00001 -0.00013 0.00007 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00003 -0.00006 0.00002 0.00002 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00109 -0.00051 -0.00058 -0.00030 -0.00017 0.00004 -0.00010 0.00010 -0.00002 -0.00004 0.00004 0.00005 0.00140 -0.00015 -0.00005 0.00003 0.00005 0.00010 0.00010 0.00012 0.00028 0.00024 -0.00020 -0.00007 -0.00001 0.00018 -0.00015 0.00017 0.00001 -0.00007 0.00000 0.00003 -0.00016 0.00004 0.00071 0.00036 -0.00048 -0.00021 -0.00036 0.00011 -0.00003 -0.00002 0.00003 0.00000 -0.00010 0.00044 0.00033 -0.00057 0.00037 -0.00039 -0.00009 0.00007 0.00008 0.00009 -0.00002 -0.00011 -0.00011 -0.00027 -0.00033 -0.00026 -0.00019 -0.00008 -0.00030 -0.00019 -0.00007 -0.00030 -0.00053 -0.00041 -0.00064 -0.00120 -0.00180 -0.00086 -0.00110 -0.00170 -0.00076 -0.00102 -0.00162 -0.00068 -0.00006 0.00002 -0.00013 -0.00019 -0.00010 -0.00025 -0.00001 0.00008 -0.00007 -0.00091 -0.00079 -0.00095 -0.00066 -0.00055 -0.00071 -0.00147 -0.00136 -0.00152 -0.00011 -0.00003 -0.00007 -0.00016 -0.00009 -0.00012 -0.00005 0.00002 -0.00001 -0.00041 0.00043 0.00051 -0.00061 0.00012 0.00008 0.00010 -0.00002 -0.00004 -0.00003 0.00004 0.00005 0.00055 -0.00006 0.00003 0.00002 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00017 0.00031 -0.00040 0.00063 -0.00056 0.00021 0.00014 0.00002 -0.00021 0.00001 -0.00018 0.00022 -0.00021 0.00045 -0.00005 -0.00027 0.00052 -0.00044 0.00009 -0.00005 -0.00003 -0.00006 0.00001 0.00003 0.00004 0.00026 0.00029 -0.00040 -0.00008 -0.00013 -0.00003 -0.00007 0.00004 -0.00003 0.00005 0.00005 -0.00168 -0.00183 -0.00216 -0.00187 -0.00175 -0.00159 -0.00098 -0.00085 -0.00069 -0.00078 -0.00065 -0.00049 0.00140 0.00116 0.00154 0.00069 0.00045 0.00083 0.00040 0.00017 0.00054 0.00069 0.00064 0.00063 0.00056 0.00051 0.00050 0.00038 0.00033 0.00033 0.00096 0.00076 0.00140 0.00085 0.00064 0.00129 0.00102 0.00082 0.00146 -0.00014 -0.00025 -0.00021 -0.00010 -0.00020 -0.00017 -0.00011 -0.00021 -0.00018 -0.00151 -0.00009 -0.00007 -0.00091 -0.00006 0.00012 0.00000 0.00008 -0.00006 -0.00007 0.00008 0.00010 0.00195 -0.00022 -0.00002 0.00005 0.00005 0.00013 0.00013 0.00014 0.00028 0.00007 0.00011 -0.00047 0.00062 -0.00038 0.00006 0.00032 0.00003 -0.00028 0.00001 -0.00015 0.00006 -0.00017 0.00116 0.00031 -0.00074 0.00031 -0.00079 0.00020 -0.00008 -0.00005 -0.00003 0.00001 -0.00007 0.00048 0.00059 -0.00029 -0.00003 -0.00046 -0.00022 0.00004 0.00000 0.00012 -0.00005 -0.00006 -0.00007 -0.00194 -0.00216 -0.00242 -0.00207 -0.00182 -0.00189 -0.00117 -0.00092 -0.00099 -0.00130 -0.00106 -0.00113 0.00020 -0.00064 0.00067 -0.00041 -0.00125 0.00007 -0.00061 -0.00145 -0.00014 0.00062 0.00066 0.00050 0.00037 0.00041 0.00025 0.00038 0.00041 0.00025 0.00006 -0.00003 0.00045 0.00019 0.00010 0.00058 -0.00046 -0.00054 -0.00006 -0.00025 -0.00028 -0.00028 -0.00026 -0.00029 -0.00029 -0.00016 -0.00019 -0.00019 3.54077 2.65954 2.69752 2.76868 1.87639 2.91913 2.91382 2.09042 2.09659 2.91952 2.09725 2.09286 2.91907 2.08543 2.91721 2.09616 2.09603 2.09056 2.09039 2.08850 1.90162 1.94814 1.91104 1.92280 1.91464 1.90264 1.86261 1.96341 1.90748 1.91200 1.90638 1.91457 1.85693 1.95957 1.89311 1.82033 1.97516 1.93656 1.87058 1.96462 1.90696 1.91053 1.91114 1.91228 1.85507 1.87252 1.88179 1.96785 1.85370 1.95622 1.92640 1.93790 1.93754 1.94451 1.87843 1.88106 1.88167 -0.98553 1.21019 -3.08368 3.06674 -1.09576 0.93243 -1.09296 1.02772 3.05591 0.95037 3.07105 -1.18395 -1.10183 3.03104 0.92753 3.05996 0.90964 -1.19387 1.02621 -1.12411 3.05556 3.13075 -1.02526 0.99958 1.00944 3.13662 -1.12173 -1.01957 1.10761 3.13244 3.04269 0.92753 -1.13486 -1.05391 3.11412 1.05172 1.08670 -1.02846 -3.09086 -1.04760 1.04131 3.13871 3.11078 -1.08350 1.01390 1.08258 -3.11170 -1.01430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000064 0.003761 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189031e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 9 9 9 7 21 6 7 11 12 8 13 14 9 15 10 16 17 18 19 20 1.8745 1.4074 1.4275 1.4656 0.993 1.5447 1.5419 1.1062 1.1095 1.545 1.1098 1.1074 1.5437 1.1037 1.5437 1.1092 1.1091 1.1062 1.1061 1.1051 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 9 6 6 6 10 10 16 1 1 1 2 2 3 8 8 8 18 18 19 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 10 16 17 16 17 17 2 3 7 3 7 7 18 19 20 19 20 20 108.9388 111.6163 109.4882 110.1952 109.6652 109.0355 106.7159 112.477 109.2888 109.5658 109.2269 109.7053 106.3907 112.2848 108.4008 104.28 113.2107 110.9387 107.2216 112.5531 109.2654 109.468 109.5023 109.5649 106.2918 107.2599 107.7851 112.7656 106.2112 112.1097 110.3877 111.0316 111.0126 111.405 107.6287 107.7802 107.8156 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 21 21 21 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 15 15 15 6 6 6 16 16 16 17 17 4 4 4 5 5 5 5 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 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 9 15 8 13 14 8 13 14 8 13 14 4 9 15 4 9 15 4 9 15 10 16 17 10 16 17 10 16 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 -56.3554 69.4625 -176.5434 175.8298 -62.6782 53.5325 -62.5551 58.9368 175.1475 54.5267 176.0187 -67.7706 -63.1413 173.7024 53.105 175.3461 52.1898 -68.4076 58.8326 -64.3238 175.0789 179.3427 -58.7809 57.2427 57.8155 179.6919 -64.2845 -58.4388 63.4376 179.4612 174.3302 53.1453 -65.0488 -60.3952 178.4199 60.2258 62.2893 -58.8956 -177.0897 -60.0089 59.6784 179.8507 178.2491 -62.0636 58.1087 62.0362 -178.2765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.51340639999995 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.579995 0.000000 2.578865 2.095817 0.000000 3.983386 2.672109 2.935605 0.000000 3.263170 3.736393 2.939880 2.459792 0.000000 4.557810 4.922282 4.409864 3.014791 1.534421 0.000000 2.752074 2.406238 2.438125 1.417048 1.529239 2.517784 0.000000 5.552244 6.234637 5.337504 4.383427 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0.06065 -0.17101 0.02847 0.47483 0.16453 -0.49226 -0.02152 0.13890 0.16008 -0.03991 -0.03628 0.04089 0.09830 -0.45478 0.20160 0.11948 0.05354 0.20268 -0.33422 0.07011 0.47143 -0.04804 -0.07810 0.18008 -0.10134 0.01765 -0.09679 0.12564 0.41307 -0.04382 -0.11853 -1.07935 -1.28107 -0.96902 0.55979 0.22080 -0.51895 0.25603 -0.00106 0.33574 0.33903 0.33642 -0.24734 0.37023 -0.06433 0.03238 -0.05676 0.27582 0.33304 0.18073 -0.05257 0.02475 0.07931 0.09571 0.42352 0.13772 0.00444 -0.02646 0.00360 -0.03037 -0.06303 -0.00648 -0.01189 -0.01752 -0.02178 -0.00078 0.00884 -0.00968 0.00435 -0.00727 -0.01280 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74385 1.22401 0.97437 1.01101 1.09557 0.88473 1.80266 1.78750 1.79801 0.22699 0.22830 0.22742 0.92573 0.73176 0.86587 0.95337 0.61426 0.85274 1.13097 0.86127 1.02942 0.89602 1.23798 1.29661 1.40523 0.36243 0.39219 0.47791 1.13096 0.86130 1.02778 0.89567 1.40868 1.40733 1.12602 0.48629 0.47364 0.28874 1.13229 0.85950 0.94588 0.89313 1.34606 1.06028 1.05892 0.52446 0.32478 0.25454 1.17426 0.81422 0.72310 0.62500 0.86182 0.91018 0.90655 0.05147 0.21628 0.18516 1.17428 0.81424 0.72423 0.60730 0.85386 0.90814 0.90194 0.02833 0.15558 0.16177 1.17442 0.81409 0.74405 0.53510 0.86871 0.74633 0.94492 -0.00596 0.02745 0.22959 1.17428 0.81428 0.72455 0.60215 0.86107 0.90043 0.90078 0.04380 0.16265 0.17155 1.17471 0.81369 0.78582 0.56995 0.88296 0.79458 0.71064 0.10549 0.11881 0.10235 1.17422 0.81435 0.72624 0.67514 0.88603 0.91691 0.91755 0.15671 0.21733 0.21908 0.50786 0.25505 0.51047 0.26479 0.51373 0.28434 0.51147 0.27658 0.50470 0.22938 0.51461 0.28731 0.51429 0.28698 0.51452 0.26977 0.51452 0.27003 0.51486 0.26308 0.48633 0.16643 -3.1739 -0.5335 -0.7330 3.3008 -73.6921 -70.5742 -64.9195 -0.4095 0.1787 -3.2794 -3.9635 -0.8456 4.8091 -0.4095 0.1787 -3.2794 -22.1022 33.6938 -22.2959 -6.3006 10.6625 -8.7979 -2.9369 18.8068 -14.6669 -1.5110 -2488.7755 -486.6752 -225.3589 81.4309 -46.2436 69.0297 19.2750 -49.6221 36.3998 -491.2908 -448.0132 -111.8845 10.9422 -17.3928 30.2377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.51340639999995 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657079 0.000000 2.680699 2.267241 0.000000 4.143363 2.808990 2.902158 0.000000 3.294122 3.819810 2.988458 2.497891 0.000000 4.642970 5.000994 4.445284 3.041897 1.544674 0.000000 2.852380 2.449325 2.440500 1.465604 1.541927 2.553115 0.000000 5.597779 6.346573 5.407610 4.432815 2.568608 1.544979 3.934875 0.000000 1.874490 1.407416 1.427506 2.441156 2.576165 3.939543 1.543674 5.144115 0.000000 6.969844 7.569846 6.833490 5.414045 3.947050 2.568963 5.121303 1.543730 6.476190 0.000000 2.781668 4.091974 3.260080 3.441031 1.106161 2.179374 2.179241 2.832857 2.765715 4.256003 0.000000 3.730587 4.130767 2.698032 2.741600 1.109498 2.190955 2.173585 2.781928 2.852088 4.234181 1.777800 0.000000 4.683932 5.135620 5.008703 3.453377 2.179486 1.109778 2.814360 2.178951 4.208772 2.793158 2.501431 3.101845 0.000000 5.291514 5.102855 4.652275 2.654511 2.181327 1.107440 2.744767 2.183391 4.228239 2.804641 3.092580 2.575736 1.775288 0.000000 3.023647 2.674341 3.365345 2.040606 2.193623 2.761226 1.103678 4.236244 2.147061 5.228760 2.585908 3.098169 2.570051 2.994444 0.000000 5.881635 6.522260 5.248319 4.535970 2.800345 2.179031 4.205976 1.109214 5.281410 2.181000 3.183594 2.555017 3.093699 2.534834 4.750940 0.000000 5.330130 6.539254 5.555381 5.041076 2.791330 2.181599 4.245253 1.109143 5.256077 2.181755 2.602559 3.075373 2.537616 3.097760 4.491260 1.775052 0.000000 7.028015 7.698155 7.244902 5.695950 4.269132 2.836663 5.295259 2.198300 6.679270 1.106210 4.457703 4.797695 2.606778 3.169152 5.171722 3.107787 2.548017 0.000000 7.456130 7.682229 7.009448 5.250164 4.273904 2.833741 5.262338 2.197988 6.697974 1.106115 4.821066 4.478887 3.152840 2.617057 5.398861 2.546953 3.108058 1.785585 0.000000 7.719837 8.501358 7.581720 6.393462 4.764621 3.532721 6.062151 2.202181 7.335939 1.105111 4.954653 4.910148 3.810425 3.819831 6.234194 2.526909 2.527814 1.786500 1.786825 0.000000 4.455454 3.184451 2.625929 0.992971 2.657465 3.320738 2.019566 4.491621 2.690486 5.550670 3.645908 2.477428 3.986862 2.888769 2.876747 4.348116 5.138282 6.010112 5.344857 6.438506 0.000000 1.8739209 0.4839002 0.4288917 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3444 LenP2D= 11596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -969.261622746561 -969.228174478658 0.033448267903 -969.489293561354 -0.261119082696 -969.513946105611 -0.024652544257 -969.523485813922 -0.009539708311 -969.523772248150 -0.000286434228 -969.523823561248 -0.000051313098 -969.523826363380 -0.000002802132 -969.523840998197 -0.000014634817 -969.523841072025 -0.000000073828 -969.523841103204 -0.000000031179 -969.523841155216 -0.000000052012 -969.523841156174 -0.000000000958 -969.523841156250 -0.000000000076 -969.523841156251 -0.000000000002 -969.523841156 15 9.665099270976e+02 -3.633024221398e+03 1.026134274204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24871274e+00 -2.09891170e-01 -2.88380818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 9 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005528604 -0.030284049 0.016478403 0.040871077 0.035549580 0.028893949 -0.007662990 -0.015807745 -0.063199397 -0.003889656 0.029742472 -0.005324186 -0.001763626 -0.006767594 0.004275454 -0.000467394 0.000783626 -0.001838912 0.007770187 -0.012945287 0.008110964 0.000165608 -0.001035580 -0.000147087 -0.035580726 0.005336719 0.027286767 -0.006256566 -0.001476469 -0.001443946 -0.000449713 0.002803278 0.000928916 0.002255378 0.002824014 -0.000868601 0.000192582 -0.001631804 0.000771871 -0.000438060 -0.000862986 -0.001039464 0.002586586 -0.008326075 -0.010164531 0.000867421 0.000974737 -0.000732590 0.000726900 -0.000540751 0.000747697 0.000394496 -0.001168040 0.006428526 0.000402745 0.006328292 -0.001502941 -0.005286122 -0.002617885 -0.002451836 0.000033270 -0.000878452 -0.005209056 0.063199397 0.014383033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.538800358347 -969.538906329292 -0.000105970945 -969.538904241889 0.000002087403 -969.538907790471 -0.000003548582 -969.538838946675 0.000068843796 -969.538839031870 -0.000000085195 -969.538839012157 0.000000019712 -969.538839074290 -0.000000062132 -969.538839075015 -0.000000000726 -969.538839075053 -0.000000000038 -969.538839075048 0.000000000005 -969.538839075 11 9.658592069244e+02 -3.605582852302e+03 1.012862466303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O 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 -100.727437 -24.312630 -24.309606 -18.790385 -10.130064 -9.996336 -9.919554 -9.903493 -9.900743 -9.887746 -9.206407 -7.032502 -7.018288 -7.018183 -1.171579 -1.116636 -0.962243 -0.803944 -0.743880 -0.705724 -0.657040 -0.597468 -0.568841 -0.533713 -0.509365 -0.502419 -0.484966 -0.446241 -0.432439 -0.409786 -0.388745 -0.378305 -0.375837 -0.369030 -0.359397 -0.350593 -0.342286 -0.321506 -0.307864 -0.301522 -0.298111 -0.294782 -0.292416 -0.286748 -0.253067 -0.065228 0.002697 0.023418 0.053711 0.078200 0.090318 0.099313 0.105999 0.121274 0.132804 0.148644 0.154588 0.170510 0.172002 0.173643 0.187829 0.193452 0.213126 0.234633 0.235267 0.252250 0.269108 0.280315 0.294480 0.301739 0.313829 0.331596 0.334249 0.355432 0.363555 0.384551 0.399953 0.415199 0.437171 0.461703 0.472585 0.497325 0.572545 0.596378 0.645331 0.661917 0.706537 0.719949 0.735723 0.776128 0.804754 0.849221 0.867350 0.900005 0.927424 0.941009 0.951735 0.964336 0.985589 1.004471 1.014315 1.032842 1.056404 1.076818 1.089352 1.106318 1.145084 1.158863 1.163804 1.191286 1.229325 1.283267 1.441283 1.645274 1.816061 1.984996 5.863805 5.885232 5.897072 8.666899 22.319510 22.489810 22.545898 22.600493 22.643165 22.661308 41.475297 52.913356 52.975211 217.553428 137.016874 37.167330 37.166767 29.118097 15.963510 15.958882 15.956926 15.958130 15.958878 15.957679 21.397924 20.478599 20.497525 20.497512 3.426649 3.888469 2.529977 2.754801 1.619283 1.731252 1.780424 2.192639 1.674657 1.386807 2.579787 1.921395 2.169165 1.375860 1.512842 1.271644 1.746284 3.014193 2.392561 1.413373 3.034798 2.010557 2.062711 1.291520 1.614972 1.861792 1.911666 1.925663 2.009025 1.375748 2.354456 3.103305 2.733103 2.891358 2.209560 1.078892 1.206451 1.603022 1.327778 1.364692 1.314647 1.337185 1.446891 1.228780 1.493654 0.888604 1.482587 1.401559 1.510299 1.830548 1.629099 1.644060 1.266259 1.799276 1.549015 1.342082 1.632704 1.774848 1.761821 1.725782 1.803224 1.695871 1.682066 2.232202 2.215539 2.132054 2.403760 2.364225 2.978037 1.847863 2.776117 2.984124 2.520327 3.020384 2.923086 3.014789 3.255162 3.085026 3.182782 3.219845 3.124276 3.154383 3.337832 3.006255 3.073460 3.118422 2.870632 3.071662 2.853792 2.573703 2.982643 2.678448 2.688162 3.206212 2.776567 2.650579 2.917488 2.772107 2.823842 4.942182 6.345478 6.389833 16.516727 16.529858 16.541111 34.801654 57.401092 57.406218 57.405397 57.400909 57.385136 57.371500 105.849749 135.438989 135.437452 561.776302 9.658592069244D+02 PT531S 2018-01-11T14:00:07.000+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 Cl F F O C C C C C C H H H H H H H H H H H 0.051860 -0.090039 -0.106405 -0.399840 -0.468037 -0.329678 -0.078704 -0.355532 -0.058987 -0.703546 0.237092 0.224735 0.201937 0.211943 0.265921 0.198082 0.198737 0.215703 0.215458 0.222067 0.347236 0.00000 -9.99634 -9.91955 -9.90349 -9.90074 -9.88775 -9.20641 -7.03250 -7.01829 -7.01818 -1.17158 -1.11664 -0.96224 -0.80394 -0.74388 -0.70572 -0.65704 -0.59747 -0.56884 -0.53371 -0.50937 -0.50242 -0.48497 -0.44624 -0.43244 -0.40979 -0.38875 -0.37831 -0.37584 -0.36903 -0.35940 -0.35059 -0.34229 -0.32151 -0.30786 -0.30152 -0.29811 -0.29478 -0.29242 -0.28675 -0.25307 -0.06523 0.00270 0.02342 0.05371 0.07820 0.09032 0.09931 0.10600 0.12127 0.13280 0.14864 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127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72744 -24.31263 -24.30961 -18.79038 -10.13006 -9.99634 -9.91955 -9.90349 -9.90074 -9.88775 -9.20641 -7.03250 -7.01829 -7.01818 -1.17158 -1.11664 -0.96224 -0.80394 -0.74388 -0.70572 -0.65704 -0.59747 -0.56884 -0.53371 -0.50937 -0.50242 -0.48497 -0.44624 -0.43244 -0.40979 -0.38875 -0.37831 -0.37584 -0.36903 -0.35940 -0.35059 -0.34229 -0.32151 -0.30786 -0.30152 -0.29811 -0.29478 -0.29242 -0.28675 -0.25307 -0.06523 0.00270 0.02342 0.05371 0.07820 0.09032 0.09931 0.10600 0.12127 0.13280 0.14864 0.15459 0.17051 0.17200 0.17364 0.18783 0.19345 0.21313 0.23463 0.23527 0.25225 0.26911 0.28032 0.29448 0.30174 0.31383 0.33160 0.33425 0.35543 0.36356 0.38455 0.39995 0.41520 0.43717 0.46170 0.47259 0.49732 0.57255 0.59638 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0.14591 0.43515 0.03373 0.02558 -1.19662 -0.29022 -1.17479 0.67316 0.11853 -0.08250 -0.89522 0.08984 0.31759 -0.18122 0.22860 0.38615 0.39244 -0.03945 -0.10812 -0.05909 -0.11786 0.08997 0.41780 0.16500 -0.05341 -0.03230 0.07434 0.37257 0.05633 -0.03350 -0.02940 -0.01239 0.04617 -0.05914 -0.01603 -0.00542 -0.01513 -0.02059 -0.00405 0.00594 -0.01713 0.00079 -0.00400 -0.01158 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74387 1.22398 0.97475 1.01098 1.09810 0.89611 1.80265 1.78452 1.79968 0.22719 0.22896 0.22757 0.92311 0.68850 0.88386 0.96311 0.59799 0.90671 1.13104 0.86123 1.03224 0.91062 1.23053 1.30675 1.36856 0.38420 0.41719 0.47312 1.13104 0.86126 1.02974 0.91325 1.40899 1.40409 1.09189 0.49666 0.48717 0.32186 1.13238 0.85942 0.95109 0.91229 1.35198 1.03699 1.04109 0.53526 0.34008 0.24711 1.17428 0.81422 0.72405 0.62751 0.85238 0.90691 0.90941 0.05202 0.19279 0.18690 1.17430 0.81426 0.72437 0.61232 0.84604 0.90907 0.90156 0.02784 0.15588 0.15732 1.17445 0.81406 0.74583 0.53810 0.86189 0.73706 0.95092 -0.01754 0.02332 0.23946 1.17430 0.81429 0.72416 0.60976 0.85284 0.89695 0.90111 0.04481 0.16210 0.17442 1.17498 0.81361 0.78562 0.61830 0.85110 0.76399 0.67108 0.09282 0.11797 0.09634 1.17426 0.81437 0.72492 0.68574 0.87764 0.91117 0.91222 0.15590 0.21601 0.21881 0.50908 0.26171 0.51020 0.26881 0.51294 0.29368 0.51148 0.27252 0.51093 0.22127 0.51391 0.28839 0.51388 0.28928 0.51066 0.27749 0.51064 0.27667 0.51104 0.26972 0.48391 0.16843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F O C C C C C C H H H H H H H H H H H 0.018365 -0.115492 -0.145963 -0.407697 -0.440455 -0.322961 -0.067564 -0.354753 0.014199 -0.691030 0.229213 0.220983 0.193377 0.215996 0.267794 0.197698 0.196846 0.211846 0.212694 0.219240 0.347663 0.00000 -1.18371554e+00 -2.47605428e-01 -2.23447623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0087 -0.6294 -0.5679 3.1259 -73.8501 -70.9462 -65.0269 0.0882 0.0661 -3.4442 -3.9090 -1.0051 4.9142 0.0882 0.0661 -3.4442 -25.6027 34.3063 -18.8873 -5.1728 11.9537 -8.2357 -3.4766 19.7181 -13.2472 -2.1982 -2549.8424 -527.4878 -217.4593 88.9616 -40.0687 73.8307 15.7114 -43.8640 33.5418 -506.0724 -458.8048 -117.3920 8.3430 -16.1427 32.3168 0 -969.5388391 5.936E-9 1.404E-4 -2.9062732,-0.7472799,3.6535531,0.065565,0.0491627,-2.5606471 C01 [X(C6H11Cl1F2O1)] -1.1837155 -0.2476054 -0.2234476 @ -0.000045167 0.000197101 -0.000076891 0.000069040 0.000088730 0.000032675 0.000020648 0.000058288 -0.000098676 -0.000123199 -0.000276604 0.000101150 0.000103966 -0.000073637 0.000030838 -0.000032693 -0.000058042 -0.000036511 -0.000321866 0.000680657 0.000013108 -0.000011752 0.000054792 0.000038297 0.000281876 -0.000597853 0.000068818 0.000024821 -0.000044531 -0.000029049 -0.000015497 -0.000021154 -0.000022406 -0.000000415 0.000053572 0.000011583 -0.000002769 -0.000030453 0.000021064 0.000002536 0.000019905 -0.000009887 0.000071675 -0.000051111 -0.000064882 0.000004948 0.000007512 -0.000018180 0.000009187 -0.000017450 -0.000008427 -0.000003570 -0.000024030 0.000044159 -0.000005467 0.000033900 0.000003140 -0.000035358 -0.000024569 -0.000017316 0.000009055 0.000024977 0.000017392 161.51340639999995 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238406 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11ClF2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.51340639999995 0 1 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25033.inp" -scrdir="/scratch/" chk=000238406-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 000238406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 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 1 1 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 (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| 0.000728 0.000141 0.021795 0.009346 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.416715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.3223288578 130 296 130 45 45 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 21 21 21 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 0 161.51340639999995 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657080 0.000000 2.680699 2.267241 0.000000 4.143363 2.808990 2.902158 0.000000 3.294122 3.819810 2.988457 2.497891 0.000000 4.642971 5.000995 4.445284 3.041897 1.544675 0.000000 2.852380 2.449324 2.440499 1.465604 1.541927 2.553116 0.000000 5.597780 6.346573 5.407610 4.432815 2.568608 1.544979 3.934875 0.000000 1.874491 1.407416 1.427505 2.441156 2.576166 3.939543 1.543674 5.144115 0.000000 6.969844 7.569846 6.833489 5.414045 3.947050 2.568963 5.121303 1.543730 6.476190 0.000000 2.781668 4.091974 3.260079 3.441032 1.106161 2.179374 2.179241 2.832858 2.765715 4.256003 0.000000 3.730588 4.130767 2.698032 2.741601 1.109497 2.190956 2.173585 2.781928 2.852089 4.234181 1.777801 0.000000 4.683932 5.135620 5.008702 3.453377 2.179486 1.109777 2.814360 2.178950 4.208772 2.793157 2.501431 3.101845 0.000000 5.291515 5.102856 4.652275 2.654511 2.181327 1.107440 2.744768 2.183391 4.228240 2.804640 3.092580 2.575736 1.775288 0.000000 3.023647 2.674341 3.365344 2.040606 2.193623 2.761226 1.103678 4.236244 2.147061 5.228760 2.585907 3.098168 2.570051 2.994445 0.000000 5.881635 6.522261 5.248319 4.535971 2.800345 2.179031 4.205976 1.109214 5.281411 2.181000 3.183595 2.555017 3.093699 2.534834 4.750939 0.000000 5.330130 6.539253 5.555380 5.041076 2.791330 2.181599 4.245253 1.109143 5.256077 2.181756 2.602559 3.075372 2.537615 3.097759 4.491259 1.775052 0.000000 7.028015 7.698155 7.244902 5.695950 4.269132 2.836663 5.295259 2.198300 6.679270 1.106210 4.457703 4.797695 2.606778 3.169152 5.171722 3.107788 2.548017 0.000000 7.456131 7.682230 7.009448 5.250164 4.273904 2.833741 5.262339 2.197988 6.697974 1.106114 4.821066 4.478887 3.152841 2.617057 5.398862 2.546953 3.108058 1.785585 0.000000 7.719837 8.501359 7.581719 6.393462 4.764621 3.532722 6.062152 2.202181 7.335940 1.105112 4.954654 4.910148 3.810425 3.819831 6.234194 2.526910 2.527814 1.786501 1.786825 0.000000 4.455455 3.184452 2.625928 0.992972 2.657466 3.320739 2.019567 4.491621 2.690487 5.550670 3.645909 2.477429 3.986862 2.888769 2.876747 4.348117 5.138283 6.010113 5.344857 6.438506 0.000000 C6H11ClF2O 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 0 161.51340639999995 AuxInfo=1/0/N:10,8,6,5,7,9,1,2,3,4/E:(8,9)/rA:21ClFFOCCCCCCHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s1s2s3s7;s8;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8739208 0.4839002 0.4288916 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= 3741 NPrTT= 18387 LenC2= 3444 LenP2D= 11596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -969.273591083212 -968.787382364853 0.486208718358 -969.410510066093 -0.623127701240 -969.527395868409 -0.116885802316 -969.535607126644 -0.008211258236 -969.538612168307 -0.003005041662 -969.538819450673 -0.000207282366 -969.538842078002 -0.000022627329 -969.538845533771 -0.000003455769 -969.538846417004 -0.000000883233 -969.538809720295 0.000036696709 -969.538809813182 -0.000000092887 -969.538809786463 0.000000026719 -969.538809860489 -0.000000074025 -969.538809861444 -0.000000000955 -969.538809861509 -0.000000000065 -969.538809861523 -0.000000000014 -969.538809862 17 9.658594433254e+02 -3.605583310247e+03 1.012862728202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.80D-15 1.52D-09 XBig12= 9.77D+01 3.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.80D-15 1.52D-09 XBig12= 1.87D+01 7.24D-01. 63 vectors produced by pass 2 Test12= 5.80D-15 1.52D-09 XBig12= 1.99D-01 4.76D-02. 62 vectors produced by pass 3 Test12= 5.80D-15 1.52D-09 XBig12= 7.60D-05 1.15D-03. 33 vectors produced by pass 4 Test12= 5.80D-15 1.52D-09 XBig12= 6.45D-09 8.62D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.52D-09 XBig12= 3.76D-13 1.28D-07. 1 vectors produced by pass 6 Test12= 5.80D-15 1.52D-09 XBig12= 1.28D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.772 2.910 82.822 1.390 2.560 65.704 109.059 6.031 151.128 3.933 7.676 113.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.600S 2018-01-11T14:02:39.000+01:00 -100.72742 -24.31262 -24.30961 -18.79038 -10.13006 -9.99633 -9.91955 -9.90350 -9.90074 -9.88775 -9.20639 -7.03248 -7.01827 -7.01817 -1.17158 -1.11663 -0.96224 -0.80394 -0.74388 -0.70572 -0.65704 -0.59747 -0.56884 -0.53371 -0.50936 -0.50242 -0.48496 -0.44624 -0.43244 -0.40979 -0.38875 -0.37830 -0.37583 -0.36903 -0.35940 -0.35059 -0.34229 -0.32151 -0.30786 -0.30152 -0.29811 -0.29477 -0.29241 -0.28675 -0.25307 -0.06523 0.00271 0.02342 0.05371 0.07820 0.09032 0.09932 0.10600 0.12128 0.13280 0.14865 0.15459 0.17052 0.17200 0.17364 0.18783 0.19345 0.21313 0.23463 0.23527 0.25225 0.26911 0.28032 0.29447 0.30175 0.31383 0.33159 0.33427 0.35544 0.36354 0.38456 0.39996 0.41520 0.43717 0.46173 0.47259 0.49733 0.57256 0.59638 0.64533 0.66191 0.70654 0.71991 0.73574 0.77613 0.80475 0.84922 0.86734 0.90000 0.92743 0.94102 0.95173 0.96433 0.98560 1.00447 1.01433 1.03285 1.05640 1.07682 1.08934 1.10632 1.14508 1.15886 1.16380 1.19129 1.22933 1.28327 1.44129 1.64527 1.81604 1.98499 5.86380 5.88524 5.89708 8.66691 22.31952 22.48981 22.54590 22.60049 22.64316 22.66130 41.47530 52.91336 52.97521 217.55345 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 Cl F F O C C C C C C H H H H H H H H H H H 0.018342 -0.115501 -0.145996 -0.407737 -0.440429 -0.322978 -0.067379 -0.354747 0.014196 -0.690985 0.229208 0.220959 0.193363 0.216004 0.267760 0.197686 0.196840 0.211831 0.212680 0.219233 0.347650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl F F O C C C C C C 0.018342 -0.115501 -0.145996 -0.060087 0.009738 0.086389 0.200381 0.039779 0.014196 -0.047241 0.00000 1.16888156e+00 -2.87897638e-01 2.51701519e-01 8.77717006e+01 2.90987855e+00 8.28224482e+01 1.39022824e+00 2.55976626e+00 6.57039150e+01 -13.5755 -9.2549 -0.0026 -0.0020 -0.0018 6.5764 42.9344 49.2441 72.6549 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 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 42.6595 49.1677 72.6235 104.7562 119.7022 179.7742 219.8813 227.8316 266.1033 298.3291 307.7560 346.0625 365.2628 380.0355 426.1162 523.0754 550.4323 734.6954 743.3978 787.3276 862.0406 881.0989 897.8780 950.2955 989.5535 1029.5978 1065.9776 1083.3032 1091.1527 1118.5260 1152.6423 1199.0163 1251.3677 1259.5049 1288.3585 1304.4768 1306.0759 1345.8057 1359.6964 1373.0787 1390.5312 1460.5437 1469.6204 1477.0461 1478.6238 1489.0883 2964.8369 2971.5931 2975.8836 2982.7586 3007.7787 3032.5262 3055.6095 3072.0290 3074.9915 3076.8693 3539.6715 2.3060 3.9941 3.4753 3.0381 2.5832 4.5814 3.8579 1.1987 7.4955 4.1356 4.1537 1.7470 5.5452 5.2151 3.2173 4.7253 4.6649 1.1485 4.0661 1.3082 7.2557 2.0941 1.8693 1.5882 5.7760 3.3876 2.5941 2.2072 1.7716 2.6632 4.4176 1.5601 1.2943 1.3191 1.1070 1.2197 1.2832 1.4434 1.5506 1.1961 1.2159 1.0798 1.0646 1.0425 1.0676 1.0869 1.0595 1.0623 1.0366 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