Gaussian 09 GINC-KIMIK2035 CBGUSER 000242816 EM64L-G09RevD.01 16-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 244.4613999999999 0 1 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7281.inp" -scrdir="/scratch/" chk=000242816.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 000242816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 6 9 12 8 7 8 16 8 9 15 10 11 17 18 12 19 13 20 14 14 21 22 1.7836 1.7831 1.7288 1.2095 1.4324 1.4064 1.0252 1.5399 1.5204 1.1209 1.4118 1.4059 1.1121 1.108 1.3927 1.0879 1.396 1.0962 1.3957 1.3989 1.0918 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 1 8 8 9 5 5 10 4 4 5 2 2 2 6 6 17 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 16 8 9 15 9 15 15 10 11 11 5 6 6 6 17 18 17 18 18 12 19 19 13 20 20 10 14 14 14 21 21 13 22 22 125.4384 115.4517 118.9712 108.3079 108.4152 107.9015 110.8613 110.4778 110.7719 116.8605 122.6553 120.4811 124.1728 122.5837 113.232 107.7252 108.0626 108.572 111.8441 112.023 108.4896 117.9976 121.6679 120.3344 119.547 120.5273 119.9256 118.4534 118.825 122.7216 121.0442 119.3805 119.5754 118.2083 120.8661 120.9255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 16 7 7 16 16 1 1 9 9 15 15 1 1 1 8 8 8 15 15 15 5 5 11 11 5 5 10 10 7 7 19 19 7 7 20 20 3 3 10 10 11 11 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 11 10 11 4 6 4 6 4 5 4 5 4 5 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 3 14 3 14 14 21 14 21 13 22 13 22 12 22 12 22 -176.3313 4.3003 -0.6792 179.9525 -0.0378 -178.8316 -175.5501 5.6561 120.1571 -61.0272 1.3293 -179.855 -121.8624 56.9532 172.6958 -68.6961 53.3569 -68.5412 50.0668 172.1199 54.4808 173.0889 -64.8581 -179.2616 0.8287 0.1213 -179.7885 179.264 -0.8443 -0.0821 179.8096 179.9405 -0.0738 -0.1485 179.8373 -0.0088 179.9954 -179.9011 0.1031 179.9718 0.0056 -0.0139 -179.9801 0.0563 -179.9776 -179.9479 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 6328 NPrTT= 30696 LenC2= 5419 LenP2D= 17345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00472 0.01149 0.01379 0.01536 0.01824 0.02000 0.02071 0.02087 0.02111 0.02120 0.02131 0.02147 0.02169 0.03486 0.03814 0.05242 0.06097 0.06202 0.10628 0.15383 0.15657 0.15999 0.16002 0.16003 0.16017 0.16084 0.16778 0.17883 0.21936 0.22863 0.23104 0.23375 0.23631 0.23870 0.25003 0.25154 0.25532 0.27031 0.29650 0.30763 0.31330 0.32089 0.32449 0.32850 0.33897 0.34606 0.35003 0.35077 0.36995 0.41007 0.41606 0.43375 0.43550 0.44709 0.45738 0.46055 0.47041 0.55730 0.92885 RFO step: Lambda=-1.88492454D-07. 1 2 0.00089147 0.00000064 0.00000041 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.62932 3.57452 3.44625 2.38562 2.69165 2.62475 1.93390 2.91284 2.87054 2.08179 2.68664 2.68427 2.07577 2.07390 2.65213 2.07071 2.66615 2.06102 2.66062 2.67161 2.06913 2.06547 2.23855 2.01321 2.03060 1.86561 1.86453 1.81367 1.96855 1.98483 1.95316 2.03853 2.14787 2.09678 2.18626 2.11980 1.97705 1.87618 1.85525 1.85234 1.94399 1.96068 1.96735 2.07562 2.11222 2.09535 2.07730 2.08915 2.11673 2.06753 2.08029 2.13536 2.12553 2.07908 2.07857 2.05578 2.10816 2.11924 -3.10956 0.03562 -0.01365 3.13153 -0.02088 3.10698 -3.11641 0.01145 1.60424 -1.52421 -0.43982 2.71492 -2.68791 0.46682 2.91789 -1.33953 0.88649 -1.32060 0.70516 2.93118 0.94379 2.96955 -1.08761 -3.13815 0.00533 -0.00003 -3.13974 3.13829 -0.00215 0.00040 -3.14004 3.14119 -0.00057 -0.00227 3.13916 -0.00020 -3.14115 3.14022 -0.00073 -3.14100 0.00001 0.00076 -3.14141 -0.00037 -3.14137 3.14058 -0.00042 -0.00010 -0.00002 0.00007 0.00019 -0.00003 -0.00009 0.00001 -0.00012 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00015 -0.00001 0.00004 0.00004 -0.00001 -0.00005 -0.00001 -0.00013 -0.00007 0.00000 -0.00005 0.00003 -0.00003 0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00008 0.00000 0.00001 0.00014 0.00001 -0.00014 0.00006 -0.00029 0.00009 -0.00006 0.00013 0.00005 -0.00007 0.00010 -0.00003 0.00017 -0.00016 -0.00002 -0.00003 0.00002 -0.00006 0.00001 0.00000 0.00006 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00024 0.00039 0.00059 0.00074 -0.00025 -0.00013 -0.00061 -0.00048 -0.00147 -0.00159 -0.00112 -0.00124 -0.00126 -0.00138 0.00068 0.00069 0.00078 0.00054 0.00055 0.00063 0.00072 0.00073 0.00082 0.00008 0.00007 -0.00007 -0.00008 -0.00006 0.00001 0.00010 0.00017 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00010 -0.00006 0.00006 -0.00002 0.00010 0.00002 -0.00007 0.00001 -0.00010 -0.00002 -0.00033 0.00001 0.00024 0.00021 -0.00008 -0.00018 0.00000 -0.00031 0.00015 0.00008 0.00003 0.00003 0.00002 -0.00008 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00018 0.00019 -0.00001 0.00016 0.00010 0.00006 -0.00017 -0.00006 -0.00004 0.00022 -0.00025 0.00003 -0.00001 -0.00019 0.00020 0.00017 -0.00026 0.00020 -0.00020 -0.00002 0.00013 -0.00007 -0.00003 0.00010 -0.00003 -0.00003 0.00006 -0.00004 -0.00006 0.00010 0.00003 -0.00002 -0.00001 -0.00007 0.00002 0.00004 0.00152 0.00116 0.00170 0.00134 -0.00068 -0.00031 -0.00086 -0.00049 0.00025 -0.00011 0.00013 -0.00023 0.00039 0.00004 0.00037 0.00005 0.00004 0.00053 0.00021 0.00020 0.00026 -0.00006 -0.00007 0.00001 0.00000 0.00035 0.00034 0.00011 -0.00037 -0.00026 -0.00074 -0.00024 -0.00012 -0.00023 -0.00011 -0.00007 -0.00013 0.00042 0.00036 -0.00008 0.00025 -0.00020 0.00013 0.00029 -0.00004 0.00035 0.00002 -0.00047 0.00000 0.00028 0.00025 -0.00008 -0.00022 0.00000 -0.00044 0.00009 0.00008 -0.00002 0.00006 -0.00001 -0.00005 -0.00011 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00004 0.00021 -0.00015 0.00022 -0.00019 0.00015 -0.00023 0.00007 0.00001 0.00015 -0.00015 0.00000 0.00016 -0.00034 0.00019 0.00013 -0.00024 0.00013 -0.00020 -0.00002 0.00018 -0.00002 -0.00006 0.00009 -0.00005 -0.00002 0.00008 -0.00004 -0.00004 0.00008 0.00006 0.00000 -0.00005 -0.00007 0.00003 0.00004 0.00175 0.00155 0.00228 0.00208 -0.00093 -0.00043 -0.00147 -0.00097 -0.00122 -0.00170 -0.00099 -0.00147 -0.00086 -0.00134 0.00105 0.00074 0.00082 0.00107 0.00076 0.00084 0.00098 0.00067 0.00075 0.00008 0.00007 0.00028 0.00026 0.00005 -0.00036 -0.00016 -0.00057 -0.00023 -0.00015 -0.00022 -0.00013 -0.00009 -0.00012 0.00032 0.00029 -0.00002 0.00023 -0.00010 0.00015 0.00022 -0.00003 0.00025 0.00000 3.62885 3.57452 3.44653 2.38586 2.69156 2.62453 1.93390 2.91240 2.87063 2.08187 2.68663 2.68433 2.07577 2.07385 2.65202 2.07070 2.66614 2.06102 2.66060 2.67155 2.06913 2.06544 2.23851 2.01341 2.03045 1.86583 1.86434 1.81382 1.96832 1.98491 1.95317 2.03868 2.14773 2.09678 2.18642 2.11945 1.97724 1.87631 1.85502 1.85247 1.94379 1.96066 1.96753 2.07560 2.11215 2.09544 2.07725 2.08912 2.11681 2.06749 2.08025 2.13544 2.12559 2.07907 2.07852 2.05572 2.10818 2.11928 -3.10781 0.03717 -0.01136 3.13361 -0.02181 3.10655 -3.11788 0.01048 1.60302 -1.52591 -0.44081 2.71345 -2.68878 0.46548 2.91895 -1.33879 0.88731 -1.31953 0.70592 2.93202 0.94477 2.97022 -1.08687 -3.13807 0.00540 0.00024 -3.13948 3.13834 -0.00251 0.00024 -3.14061 3.14096 -0.00071 -0.00248 3.13903 -0.00029 -3.14127 3.14055 -0.00043 -3.14102 0.00024 0.00066 -3.14127 -0.00015 -3.14140 3.14083 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000031 0.004312 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.827837e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 6 9 12 8 7 8 16 8 9 15 10 11 17 18 12 19 13 20 14 14 21 22 1.9206 1.8916 1.8237 1.2624 1.4244 1.389 1.0234 1.5414 1.519 1.1016 1.4217 1.4205 1.0985 1.0975 1.4034 1.0958 1.4109 1.0906 1.4079 1.4138 1.0949 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 1 1 1 8 8 9 5 5 10 4 4 5 2 2 2 6 6 17 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 16 8 9 15 9 15 15 10 11 11 5 6 6 6 17 18 17 18 18 12 19 19 13 20 20 10 14 14 14 21 21 13 22 22 128.2596 115.3482 116.3449 106.8916 106.8298 103.9158 112.7895 113.7226 111.9079 116.7991 123.0641 120.1364 125.2632 121.4554 113.2766 107.497 106.2982 106.1312 111.3823 112.3388 112.7208 118.9242 121.021 120.0546 119.0206 119.6994 121.28 118.461 119.1921 122.347 121.784 119.1224 119.0936 117.7877 120.7886 121.4237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 16 16 7 7 16 16 1 1 9 9 15 15 1 1 1 8 8 8 15 15 15 5 5 11 11 5 5 10 10 7 7 19 19 7 7 20 20 3 3 10 10 11 11 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 11 10 11 4 6 4 6 4 5 4 5 4 5 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 3 14 3 14 14 21 14 21 13 22 13 22 12 22 12 -178.1646 2.0408 -0.7819 179.4236 -1.1964 178.0168 -178.5571 0.6562 91.916 -87.331 -25.1997 155.5534 -154.006 26.747 167.1829 -76.7496 50.792 -75.6649 40.4027 167.9443 54.0752 170.1427 -62.3157 -179.8027 0.3052 -0.0018 -179.8939 179.8111 -0.123 0.0231 -179.911 179.9771 -0.0326 -0.1298 179.8605 -0.0114 -179.9746 179.9216 -0.0416 -179.966 0.0005 0.0438 -179.9898 -0.0212 -179.9874 179.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.4613999999999 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283651 0.000000 7.587139 9.333181 0.000000 3.634698 3.033714 6.902143 0.000000 3.076749 4.405864 5.107124 2.313453 0.000000 1.783579 2.672419 7.518353 2.416718 2.461331 0.000000 4.394014 5.456359 3.992797 2.921087 1.432368 3.841498 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22404 0.97407 1.01159 1.08335 0.93046 1.80281 1.78978 1.79587 0.22737 0.22835 0.22771 0.92324 0.75872 0.83814 0.96492 0.67232 0.78214 0.74382 1.22405 0.97383 1.01197 1.08471 0.91995 1.80318 1.79189 1.79338 0.22726 0.22815 0.22801 0.92897 0.78597 0.80549 0.96066 0.72346 0.74339 0.74381 1.22405 0.97431 1.01002 1.08663 0.92707 1.79120 1.79581 1.80199 0.22773 0.22747 0.22761 0.78242 0.83985 0.91141 0.69583 0.79554 0.95629 1.13243 0.85922 0.97278 0.84227 1.32539 1.07126 1.01949 0.41753 0.20140 0.34225 1.15915 0.83111 0.82123 0.76444 0.96256 1.00202 1.14971 0.11174 0.20703 0.45988 1.17440 0.81387 0.72070 0.79883 0.90626 0.79410 0.90006 0.11923 0.09285 0.24843 1.17440 0.81408 0.76867 0.28556 0.82341 0.93441 0.81714 -0.11208 -0.19941 0.16902 1.17446 0.81412 0.78727 0.21772 0.87855 0.86558 0.76837 0.01864 0.01747 0.12565 1.17435 0.81412 0.72803 0.76463 0.91468 0.83520 0.88693 0.17117 0.13212 0.17818 1.17427 0.81406 0.74402 0.53905 0.90326 0.92770 0.82504 0.06570 0.21080 0.24615 1.17431 0.81409 0.75049 0.54547 0.95889 0.90235 0.78355 0.08808 0.11495 0.22451 1.17438 0.81396 0.75689 0.58866 0.86032 0.89608 0.83989 -0.05553 -0.01558 0.23017 1.17439 0.81408 0.75719 0.52465 0.92144 0.93471 0.76074 -0.06641 0.14222 0.23349 1.17434 0.81410 0.75170 0.51087 0.95200 0.89053 0.79438 0.16968 -0.02087 0.21207 0.49911 0.18292 0.49253 0.18782 0.49970 0.20616 0.50541 0.20879 0.51462 0.22927 0.50291 0.18597 0.51624 0.24638 0.51392 0.22703 -0.5493 1.7804 -0.4418 1.9149 -103.9300 -101.0900 -104.1980 -11.5004 0.5331 -4.7893 -0.8574 1.9827 -1.1253 -11.5004 0.5331 -4.7893 33.1290 -58.4175 19.5716 44.2599 -23.4127 26.6795 16.0243 -15.5836 5.8273 4.0830 -6047.8440 -1100.3915 -316.6185 -319.7586 -146.5316 -133.0732 -59.0141 -109.5524 -43.0719 -1240.7948 -1098.7483 -235.9392 -62.5734 -19.6856 -41.2967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.482291 0.000000 8.096331 9.069989 0.000000 3.503845 3.588141 7.104110 0.000000 3.435157 4.277490 5.198683 2.355321 0.000000 1.920553 2.759198 7.562723 2.449591 2.448924 0.000000 4.674278 5.401118 4.107495 3.001156 1.424358 3.836144 0.000000 2.790124 3.348524 6.538809 1.262413 1.388960 1.541407 2.531428 0.000000 2.772236 1.891555 8.912854 2.857945 3.744029 1.519026 5.033829 2.548974 0.000000 5.516547 6.439461 2.781168 4.397375 2.424062 4.829805 1.421710 3.758276 6.154311 0.000000 5.421879 5.831024 4.637283 2.921271 2.500830 4.575734 1.420454 3.061301 5.512637 2.463076 0.000000 6.803399 7.631205 1.823675 5.374049 3.710935 6.154808 2.433305 4.954376 7.423035 1.403445 2.813644 0.000000 6.735539 7.142713 4.101497 4.283649 3.768059 5.969047 2.439811 4.466959 6.918457 2.818687 1.410865 2.415971 0.000000 7.361969 7.970279 2.795130 5.364998 4.267746 6.668149 2.844900 5.275318 7.785736 2.463010 2.467884 1.407941 1.413755 0.000000 2.433060 2.894712 7.344356 3.334185 2.601034 1.101634 4.009311 2.226169 2.183984 4.739665 4.994608 6.123280 6.326395 6.832188 0.000000 3.339709 4.465117 5.133729 3.226211 1.023377 2.502487 2.079470 2.058663 3.937352 2.527072 3.380893 3.926044 4.519273 4.764617 2.246842 0.000000 3.113198 2.439421 9.214048 2.489657 4.043043 2.175022 5.171701 2.680487 1.098451 6.434207 5.378046 7.604227 6.759419 7.778963 3.095526 4.466632 0.000000 2.874309 2.436376 9.722201 3.896569 4.605972 2.186116 5.962236 3.505490 1.097459 6.995828 6.534955 8.313500 7.944793 8.761995 2.572995 4.626567 1.828179 0.000000 5.393978 6.501834 2.896323 4.915434 2.649540 4.796932 2.197198 4.035638 6.205690 1.095772 3.462048 2.170430 3.914344 3.448277 4.482540 2.302886 6.652675 6.926513 0.000000 5.199359 5.365048 5.727877 2.207602 2.748971 4.307691 2.177686 2.775179 4.999003 3.448542 1.090647 3.904267 2.185855 3.458549 4.925149 3.753573 4.681232 6.052466 4.362066 0.000000 7.447139 7.682111 4.963438 4.717413 4.660235 6.685566 3.430133 5.148365 7.485587 3.913622 2.166349 3.409336 1.094936 2.168629 7.150637 5.492131 7.186485 8.539119 5.009269 2.510150 0.000000 8.422276 9.002934 2.930593 6.381437 5.360434 7.759205 3.937874 6.354457 8.860079 3.450112 3.461276 2.179991 2.191940 1.092999 7.920323 5.835078 8.822249 9.845601 4.343996 4.367678 2.516117 0.000000 0.8396965 0.1817448 0.1724923 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 30696 LenC2= 5391 LenP2D= 17169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1856.77967794469 -1856.64108137347 0.138596571222 -1856.91026936025 -0.269187986778 -1856.93054560091 -0.020276240659 -1857.03538639499 -0.104840794086 -1857.03785699199 -0.002470596998 -1857.03879691068 -0.000939918684 -1857.03892372497 -0.000126814290 -1857.03893232764 -0.000008602677 -1857.03897170948 -0.000039381842 -1857.03897114852 0.000000560962 -1857.03897193938 -0.000000790858 -1857.03897208014 -0.000000140759 -1857.03897215375 -0.000000073611 -1857.03897215645 -0.000000002700 -1857.03897215657 -0.000000000115 -1857.03897215658 -0.000000000013 -1857.03897216 17 1.851674248609e+03 -6.650310577343e+03 1.812135208997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16111197e-01 7.00455545e-01 -1.73834160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001427784 0.040628376 0.024820407 -0.008861897 -0.027497971 -0.026568851 0.034761646 0.027539310 -0.006710480 -0.006794757 -0.067322369 0.026805643 0.001935600 -0.006530800 0.000946800 -0.001134359 -0.021465415 -0.026622255 -0.014601464 0.010970526 -0.003612284 0.017722697 0.065700387 -0.026647747 -0.007885755 0.016602964 0.025357521 -0.004950441 -0.003082625 0.000734854 -0.012330812 -0.014020043 0.003406395 -0.016271508 -0.012064557 0.002903532 0.003357136 -0.006801362 0.001947951 0.005854136 -0.006886276 0.002029175 -0.001182925 -0.003184450 0.009993766 -0.003013465 -0.002002957 0.000919263 0.003096798 0.003490271 -0.006580021 0.005563483 -0.000837669 -0.001389583 -0.001069570 0.004614963 -0.001327357 0.003311564 0.004201189 -0.001014669 0.000325298 -0.001917209 0.000489279 0.003596380 -0.000134283 0.000118663 0.067322369 0.017520518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1857.06031904116 -1857.06036085213 -0.000041810963 -1857.06035744970 0.000003402429 -1857.06036150644 -0.000004056739 -1857.06036157379 -0.000000067350 -1857.06036160023 -0.000000026447 -1857.06036160138 -0.000000001152 -1857.06036160156 -0.000000000179 -1857.06036160155 0.000000000018 -1857.06036160 9 1.850858432343e+03 -6.595078363698e+03 1.784927194397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717220 -100.713293 -100.705605 -18.771426 -14.076430 -10.041475 -10.005813 -9.984022 -9.982838 -9.979196 -9.938905 -9.930978 -9.930343 -9.922510 -9.195554 -9.192315 -9.184090 -7.021640 -7.018130 -7.010068 -7.007780 -7.007293 -7.004307 -7.003983 -6.996419 -6.995684 -0.986714 -0.897412 -0.823192 -0.815642 -0.774701 -0.769580 -0.714443 -0.689561 -0.679319 -0.628338 -0.587433 -0.574809 -0.535180 -0.512478 -0.491159 -0.467165 -0.440374 -0.433232 -0.418838 -0.408069 -0.407596 -0.398537 -0.395574 -0.374276 -0.366135 -0.351054 -0.350010 -0.336475 -0.314544 -0.288297 -0.286371 -0.281360 -0.279491 -0.272634 -0.267037 -0.239066 -0.237802 -0.222432 -0.108334 -0.063898 -0.060509 -0.034997 -0.027151 0.001634 0.023250 0.079562 0.080805 0.092003 0.104798 0.106615 0.124829 0.135982 0.147948 0.150748 0.169813 0.181035 0.189642 0.205651 0.220623 0.240161 0.253265 0.260451 0.264005 0.273799 0.279938 0.297156 0.305540 0.309840 0.312890 0.328536 0.338506 0.343390 0.351758 0.359782 0.371258 0.378677 0.387162 0.392604 0.399343 0.407768 0.432109 0.439704 0.458844 0.468127 0.485824 0.491133 0.506873 0.546156 0.565327 0.590022 0.594151 0.599740 0.608661 0.634177 0.651656 0.671830 0.680742 0.683981 0.698652 0.701327 0.710017 0.745376 0.754897 0.766954 0.801117 0.803921 0.857095 0.862397 0.871248 0.898770 0.932407 0.941829 0.956159 0.980623 1.003584 1.009428 1.046783 1.081013 1.097673 1.125853 1.165509 1.180911 1.203348 1.273623 1.328532 1.401604 1.445192 1.686235 5.864874 5.877308 5.879157 5.892075 5.893818 5.897452 5.899514 5.908482 5.912070 8.574627 8.721648 8.800008 22.253870 22.384863 22.499356 22.507102 22.538343 22.578844 22.618373 22.656815 22.749207 31.469523 41.526840 217.436882 217.603141 217.702104 137.017106 137.016882 137.017153 29.117030 22.044420 15.957667 15.957277 15.957116 15.956551 15.957219 15.953767 15.955590 15.955106 15.954468 21.398774 21.398079 21.398535 20.479837 20.478997 20.479712 20.497705 20.498423 20.497583 20.497590 20.497386 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74385 1.22400 0.97449 1.01176 1.08694 0.93074 1.80216 1.79509 1.78948 0.22777 0.22847 0.22880 0.91116 0.81962 0.74969 0.96874 0.83488 0.69796 0.74384 1.22402 0.97411 1.01228 1.08501 0.92753 1.80260 1.79904 1.78546 0.22770 0.22801 0.22905 0.91705 0.87160 0.69916 0.97952 0.90213 0.63302 0.74383 1.22402 0.97463 1.01032 1.08845 0.93005 1.79128 1.79562 1.80059 0.22816 0.22792 0.22792 0.77784 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0.23741 0.50473 0.18351 0.51392 0.24888 0.51076 0.22855 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 Cl Cl Cl O N C C C C C C C C C H H H H H H H H -0.025629 -0.041133 -0.057368 -0.226873 -0.443430 -0.518556 0.522972 0.328968 -0.552518 -0.434414 -0.354215 -0.047428 -0.189530 -0.249212 0.303580 0.322040 0.312906 0.288466 0.251730 0.311753 0.237199 0.260690 0.00000 1.21760630e-02 5.92703656e-01 -2.07631937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0309 1.5065 -0.5277 1.5966 -104.7477 -100.3735 -108.0658 -11.0833 2.4655 -6.0783 -0.3520 4.0221 -3.6701 -11.0833 2.4655 -6.0783 37.0971 -62.4302 34.8463 38.8002 -36.7027 36.4961 31.7815 -17.8290 9.3534 4.7932 -6082.7202 -930.3467 -682.4745 -197.8644 -38.6833 -47.6871 -67.9821 -26.2653 -32.3913 -1202.0251 -1225.9690 -262.0023 -67.2503 17.8579 -16.3513 0 -1857.0603616 9.678E-9 6.137E-5 -0.2617145,2.9903561,-2.7286416,-8.2401815,1.8330368,-4.5190447 C01 [X(C9H8Cl3N1O1)] 0.0121761 0.5927037 -0.2076319 @ 0.000009385 -0.000048922 -0.000083013 0.000001253 -0.000016630 0.000034916 0.000049881 0.000028310 -0.000036438 -0.000054039 -0.000177176 0.000059568 -0.000036645 -0.000073857 0.000009930 0.000072214 -0.000005594 0.000166030 -0.000009094 0.000044824 -0.000013652 0.000050232 0.000314033 -0.000083586 -0.000055539 0.000016752 -0.000025171 0.000069955 0.000023982 0.000004121 -0.000002546 -0.000048766 -0.000017837 -0.000129185 -0.000075975 0.000040240 -0.000011866 0.000031125 -0.000007895 0.000033585 -0.000005521 -0.000013946 0.000008576 0.000013403 -0.000029477 -0.000023087 -0.000012492 -0.000038756 0.000025088 -0.000017006 -0.000004780 0.000025769 0.000004865 0.000006945 -0.000007244 -0.000015569 0.000002878 -0.000004133 0.000015576 0.000022715 0.000000397 0.000001847 0.000006604 -0.000012956 0.000002791 0.000000606 244.4613999999999 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242816 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.4613999999999 0 1 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14754.inp" -scrdir="/scratch/" chk=000242816-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 000242816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000306 0.000067 0.014928 0.005312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.2323441298 180 404 180 64 64 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 22 22 22 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 0 244.4613999999999 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.482292 0.000000 8.096331 9.069989 0.000000 3.503845 3.588141 7.104111 0.000000 3.435158 4.277490 5.198682 2.355322 0.000000 1.920553 2.759199 7.562722 2.449591 2.448924 0.000000 4.674277 5.401118 4.107495 3.001156 1.424357 3.836143 0.000000 2.790124 3.348524 6.538809 1.262414 1.388960 1.541407 2.531427 0.000000 2.772236 1.891555 8.912854 2.857945 3.744029 1.519026 5.033828 2.548974 0.000000 5.516548 6.439462 2.781167 4.397375 2.424062 4.829805 1.421710 3.758276 6.154311 0.000000 5.421879 5.831024 4.637283 2.921270 2.500829 4.575734 1.420454 3.061301 5.512637 2.463076 0.000000 6.803399 7.631205 1.823675 5.374048 3.710934 6.154807 2.433305 4.954375 7.423034 1.403444 2.813643 0.000000 6.735539 7.142713 4.101497 4.283648 3.768059 5.969047 2.439811 4.466959 6.918457 2.818686 1.410865 2.415971 0.000000 7.361969 7.970279 2.795131 5.364998 4.267745 6.668149 2.844901 5.275319 7.785736 2.463010 2.467884 1.407942 1.413755 0.000000 2.433060 2.894712 7.344356 3.334185 2.601035 1.101633 4.009311 2.226169 2.183983 4.739666 4.994608 6.123279 6.326395 6.832188 0.000000 3.339710 4.465117 5.133729 3.226211 1.023377 2.502487 2.079470 2.058663 3.937352 2.527072 3.380893 3.926044 4.519272 4.764617 2.246843 0.000000 3.113198 2.439421 9.214048 2.489657 4.043044 2.175023 5.171700 2.680487 1.098451 6.434207 5.378046 7.604227 6.759419 7.778964 3.095525 4.466633 0.000000 2.874309 2.436377 9.722202 3.896569 4.605973 2.186117 5.962236 3.505490 1.097459 6.995829 6.534955 8.313500 7.944793 8.761995 2.572995 4.626567 1.828179 0.000000 5.393978 6.501834 2.896324 4.915434 2.649540 4.796931 2.197198 4.035638 6.205689 1.095772 3.462048 2.170430 3.914344 3.448278 4.482539 2.302885 6.652675 6.926513 0.000000 5.199359 5.365048 5.727878 2.207601 2.748971 4.307691 2.177686 2.775179 4.999002 3.448543 1.090648 3.904268 2.185855 3.458550 4.925149 3.753573 4.681232 6.052466 4.362066 0.000000 7.447139 7.682111 4.963438 4.717413 4.660234 6.685566 3.430133 5.148365 7.485587 3.913622 2.166349 3.409336 1.094936 2.168628 7.150636 5.492130 7.186485 8.539120 5.009269 2.510150 0.000000 8.422276 9.002934 2.930593 6.381436 5.360433 7.759204 3.937874 6.354457 8.860078 3.450111 3.461276 2.179991 2.191940 1.092998 7.920323 5.835077 8.822249 9.845601 4.343996 4.367678 2.516116 0.000000 C9H8Cl3NO 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 0 244.4613999999999 AuxInfo=1/0/N:13,14,11,10,9,12,7,6,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,14.1/rA:22ClClClO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s1;s5;s4s5s6;s2s6;s7;s7;s3s10;s11;s12s13;s6;s5;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8396963 0.1817448 0.1724923 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= 6328 NPrTT= 30696 LenC2= 5391 LenP2D= 17169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1856.80782748726 -1856.24750661517 0.560320872085 -1856.83435780022 -0.586851185044 -1856.97684293614 -0.142485135920 -1857.04474065969 -0.067897723548 -1857.05780297783 -0.013062318141 -1857.05986083036 -0.002057852527 -1857.06023374507 -0.000372914711 -1857.06026256052 -0.000028815457 -1857.06026520502 -0.000002644492 -1857.06034867105 -0.000083466039 -1857.06034878064 -0.000000109590 -1857.06034844907 0.000000331570 -1857.06034892589 -0.000000476814 -1857.06034894866 -0.000000022773 -1857.06034894968 -0.000000001016 -1857.06034894977 -0.000000000088 -1857.06034894975 0.000000000016 -1857.06034895 18 1.850858479148e+03 -6.595078330284e+03 1.784927158056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661788. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.08D-14 1.45D-09 XBig12= 4.07D+02 1.25D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.45D-09 XBig12= 9.45D+01 2.01D+00. 66 vectors produced by pass 2 Test12= 1.08D-14 1.45D-09 XBig12= 4.06D-01 8.26D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.45D-09 XBig12= 4.16D-04 2.24D-03. 61 vectors produced by pass 4 Test12= 1.08D-14 1.45D-09 XBig12= 1.28D-07 3.14D-05. 9 vectors produced by pass 5 Test12= 1.08D-14 1.45D-09 XBig12= 7.31D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.45D-09 XBig12= 1.38D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.875 1.362 120.307 -9.254 13.060 103.351 327.702 -6.513 237.662 -33.466 42.814 204.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.300S 2018-01-16T14:59:20.000+01:00 -100.71723 -100.71329 -100.70560 -18.77142 -14.07643 -10.04147 -10.00581 -9.98402 -9.98283 -9.97920 -9.93890 -9.93097 -9.93034 -9.92251 -9.19556 -9.19231 -9.18409 -7.02165 -7.01813 -7.01007 -7.00779 -7.00730 -7.00431 -7.00398 -6.99642 -6.99568 -0.98671 -0.89741 -0.82319 -0.81564 -0.77470 -0.76958 -0.71444 -0.68956 -0.67932 -0.62834 -0.58743 -0.57481 -0.53518 -0.51248 -0.49116 -0.46716 -0.44037 -0.43323 -0.41884 -0.40807 -0.40760 -0.39854 -0.39558 -0.37427 -0.36613 -0.35105 -0.35001 -0.33647 -0.31454 -0.28831 -0.28637 -0.28136 -0.27948 -0.27263 -0.26704 -0.23907 -0.23780 -0.22243 -0.10834 -0.06390 -0.06051 -0.03500 -0.02715 0.00164 0.02325 0.07956 0.08081 0.09201 0.10480 0.10662 0.12483 0.13598 0.14795 0.15075 0.16982 0.18103 0.18964 0.20565 0.22065 0.24016 0.25326 0.26046 0.26400 0.27379 0.27994 0.29716 0.30555 0.30984 0.31291 0.32853 0.33852 0.34339 0.35176 0.35979 0.37127 0.37868 0.38722 0.39263 0.39936 0.40777 0.43212 0.43972 0.45884 0.46813 0.48583 0.49114 0.50687 0.54618 0.56533 0.59002 0.59416 0.59974 0.60865 0.63418 0.65165 0.67182 0.68074 0.68397 0.69863 0.70131 0.71001 0.74537 0.75491 0.76696 0.80110 0.80391 0.85708 0.86238 0.87124 0.89876 0.93241 0.94184 0.95616 0.98061 1.00357 1.00941 1.04679 1.08099 1.09766 1.12584 1.16552 1.18091 1.20334 1.27363 1.32852 1.40160 1.44518 1.68625 5.86488 5.87729 5.87916 5.89207 5.89382 5.89744 5.89950 5.90848 5.91207 8.57462 8.72164 8.79999 22.25387 22.38487 22.49936 22.50710 22.53834 22.57885 22.61838 22.65681 22.74921 31.46952 41.52685 217.43688 217.60314 217.70210 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 Cl Cl Cl O N C C C C C C C C C H H H H H H H H -0.025663 -0.041102 -0.057383 -0.226905 -0.443471 -0.518567 0.523020 0.329071 -0.552591 -0.434583 -0.354105 -0.047394 -0.189540 -0.249179 0.303599 0.322050 0.312923 0.288479 0.251746 0.311720 0.237206 0.260669 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 Cl Cl O N C C C C C C C C C -0.025663 -0.041102 -0.057383 -0.226905 -0.121421 -0.214967 0.523020 0.329071 0.048811 -0.182837 -0.042385 -0.047394 0.047666 0.011490 0.00000 -2.75288576e-02 4.83564712e-01 4.00005431e-01 2.00874675e+02 1.36166637e+00 1.20306822e+02 -9.25434166e+00 1.30601828e+01 1.03350941e+02 -5.2020 -1.7865 0.0016 0.0020 0.0029 3.0733 15.1092 36.9023 71.9842 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 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 14.8836 36.8726 71.9811 82.1339 93.5266 153.7140 159.5841 185.2229 208.2432 255.1625 279.5169 300.3852 350.8064 371.7663 409.8632 438.5833 552.7391 580.0670 588.7217 641.9275 652.6169 662.2199 685.3019 699.0541 754.9798 793.8047 853.3652 864.5490 892.3948 916.7250 969.6247 979.3939 993.9932 1073.5716 1097.4909 1098.5627 1138.4811 1157.7008 1180.4277 1192.0802 1251.1843 1272.1661 1305.0676 1344.6036 1377.1271 1411.1510 1431.0407 1471.8164 1517.4566 1589.4259 1610.5646 1634.0069 3078.0768 3085.7585 3142.9879 3151.0322 3178.8767 3180.2463 3203.4792 3522.8383 15.2944 8.3086 6.4735 11.2280 11.4596 4.2992 10.7497 5.3526 7.4263 5.0861 6.0295 8.7305 5.1628 5.4643 8.6303 3.0564 4.2698 5.4068 4.8378 1.5625 4.1914 7.3369 2.2598 4.8953 6.6555 1.3337 5.5028 1.6015 3.4517 1.3728 1.9766 5.9471 1.3199 2.1430 2.0901 1.5778 1.6557 1.1954 1.0886 1.7525 1.7914 1.1954 1.5421 1.6148 4.9352 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