Gaussian 09 GINC-KIMIK2073 CBGUSER 000228514 EM64L-G09RevD.01 6-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 207.0123999999999 0 1 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13575.inp" -scrdir="/scratch/" chk=000228514.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 13 9 10 11 23 5 6 7 8 14 15 10 16 9 17 12 18 11 11 13 19 20 21 22 1.7167 1.7099 1.3629 0.9962 1.5046 1.4054 1.4035 1.5018 1.1132 1.1128 1.3931 1.0917 1.3941 1.0924 1.3365 1.0902 1.4056 1.4096 1.4911 1.0911 1.0996 1.0995 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 8 8 14 4 4 10 4 4 9 5 5 12 1 1 7 2 2 6 3 3 9 8 8 13 12 12 12 20 20 21 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 6 7 7 8 14 15 14 15 15 10 16 16 9 17 17 12 18 18 7 11 11 6 11 11 9 10 10 13 19 19 20 21 22 21 22 22 112.7134 120.3683 119.8097 119.8196 111.7656 111.0046 109.0327 108.528 111.4576 104.8456 120.0837 120.4208 119.4955 119.866 120.1155 120.0177 123.1665 114.6372 122.1928 120.1199 119.0707 120.8094 120.5766 118.926 120.4974 124.9681 116.1082 118.9237 123.4412 121.9815 114.5771 110.9725 111.0111 113.1275 107.2305 107.1098 107.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 7 7 2 2 6 6 8 8 8 19 19 19 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 10 8 14 15 8 14 15 10 16 10 16 9 17 9 17 12 18 12 18 12 18 2 11 2 11 1 11 1 11 13 19 13 19 3 10 3 10 3 9 3 9 20 21 22 20 21 22 -0.1356 179.8621 -122.567 -1.2468 113.763 57.9957 179.3158 -65.6743 -179.2182 0.877 0.219 -179.6857 179.2792 -1.0605 -0.1612 179.499 -134.5578 46.103 102.6994 -76.6398 -12.2662 168.3947 179.9205 -0.1261 -0.1739 179.7795 -179.9925 0.0106 0.3469 -179.6501 -178.9051 0.9074 0.385 -179.8024 0.0828 -179.9148 -179.9203 0.0821 -0.0677 179.9302 179.9781 -0.024 119.3381 -121.5149 -1.0814 -60.4871 58.6599 179.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5026 LenP2D= 16444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.19D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00323 0.00884 0.01490 0.01636 0.01728 0.01995 0.02026 0.02058 0.02065 0.02091 0.02096 0.02111 0.02120 0.02183 0.02887 0.04772 0.06428 0.07187 0.07318 0.10196 0.13391 0.15380 0.15976 0.15994 0.15999 0.16002 0.16010 0.16083 0.16746 0.20284 0.21677 0.22027 0.22239 0.23448 0.23881 0.24737 0.24987 0.25027 0.25805 0.28064 0.31650 0.32247 0.32308 0.32594 0.33706 0.33739 0.33925 0.34047 0.34320 0.34555 0.34634 0.34722 0.34921 0.41361 0.41850 0.44892 0.45112 0.45386 0.48442 0.48954 0.52603 0.59335 RFO step: Lambda=-6.07569994D-08. 1 2 3 0.00172503 0.00000185 0.00000000 0.00000135 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.47263 3.42263 2.62426 1.88000 2.89239 2.67811 2.67888 2.86740 2.09499 2.09552 2.65713 2.06881 2.64714 2.06748 2.56830 2.08012 2.68017 2.67592 2.85641 2.08283 2.09286 2.09283 2.08652 1.91610 2.10536 2.10649 2.07101 1.99091 1.88910 1.90999 1.91425 1.89961 1.85517 2.10747 2.09797 2.07775 2.08340 2.09525 2.10452 2.17315 2.02599 2.08403 2.09600 2.03666 2.15053 2.08851 2.07173 2.12294 2.16453 2.08765 2.03100 2.18589 2.06754 2.02973 1.93865 1.94060 1.94629 1.86144 1.88605 1.88756 0.00027 3.13661 -2.44783 -0.31192 1.70282 0.72178 2.85769 -1.41076 -3.10883 0.03382 0.00531 -3.13522 3.10800 -0.03912 -0.00613 3.12994 -2.13097 1.01697 2.03014 -1.10510 0.00725 -3.12799 -3.13824 -0.00074 0.00230 3.13980 -3.14011 0.00253 0.00704 -3.13350 -3.12042 0.01296 0.01463 -3.13518 -0.00210 -3.13859 3.13847 0.00198 -0.00206 3.13467 -3.13960 -0.00287 2.08991 -2.12321 -0.01502 -1.04362 1.02644 3.13462 0.00007 0.00006 -0.00008 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00039 0.00046 0.00009 0.00007 -0.00015 0.00002 0.00006 0.00006 0.00002 0.00000 -0.00004 -0.00003 -0.00006 -0.00001 0.00001 -0.00002 -0.00006 -0.00013 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00029 0.00011 -0.00010 -0.00001 -0.00004 0.00014 0.00010 0.00001 -0.00011 -0.00011 -0.00012 0.00005 0.00006 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00009 -0.00004 0.00013 -0.00014 -0.00008 0.00022 0.00007 0.00010 -0.00017 -0.00003 0.00001 0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00048 0.00057 0.00057 0.00045 0.00054 0.00054 -0.00002 -0.00007 0.00001 -0.00005 0.00000 0.00010 -0.00003 0.00007 -0.00209 -0.00177 -0.00226 -0.00194 -0.00207 -0.00175 -0.00006 0.00001 -0.00001 0.00006 -0.00002 0.00004 -0.00012 -0.00006 0.00037 0.00034 0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00005 0.00007 -0.00001 0.00000 -0.00029 -0.00025 -0.00022 -0.00027 -0.00022 -0.00019 -0.00002 -0.00005 -0.00019 -0.00002 -0.00006 -0.00002 0.00002 0.00005 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00001 0.00002 0.00008 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00030 0.00003 -0.00001 -0.00001 0.00009 0.00004 -0.00008 -0.00013 0.00016 -0.00010 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00007 0.00007 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00010 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00028 0.00021 0.00007 0.00016 0.00008 -0.00006 -0.00016 -0.00002 -0.00004 0.00011 0.00024 0.00019 0.00012 0.00006 -0.00089 -0.00086 -0.00091 -0.00088 -0.00081 -0.00078 0.00011 -0.00003 -0.00003 -0.00018 -0.00001 -0.00013 0.00004 -0.00008 0.00006 0.00028 0.00003 0.00025 -0.00007 -0.00006 0.00005 0.00006 -0.00011 -0.00012 0.00004 0.00003 -0.00020 -0.00022 -0.00020 -0.00041 -0.00044 -0.00042 0.00037 0.00041 -0.00010 0.00005 -0.00021 0.00001 0.00007 0.00011 0.00005 0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00006 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00014 -0.00011 -0.00002 0.00005 0.00019 0.00002 -0.00012 0.00005 -0.00021 -0.00010 0.00005 0.00005 -0.00005 0.00002 0.00003 -0.00004 -0.00007 0.00011 -0.00008 -0.00009 0.00017 -0.00015 -0.00009 0.00024 0.00009 0.00015 -0.00024 -0.00006 0.00009 -0.00003 -0.00001 0.00005 0.00006 -0.00001 -0.00008 -0.00002 -0.00001 0.00000 0.00076 0.00078 0.00064 0.00061 0.00063 0.00049 -0.00018 -0.00009 -0.00003 0.00006 0.00024 0.00029 0.00009 0.00014 -0.00298 -0.00263 -0.00317 -0.00282 -0.00287 -0.00253 0.00005 -0.00003 -0.00004 -0.00012 -0.00003 -0.00009 -0.00008 -0.00014 0.00043 0.00063 0.00007 0.00027 -0.00002 -0.00003 0.00004 0.00003 -0.00006 -0.00005 0.00002 0.00003 -0.00049 -0.00047 -0.00042 -0.00068 -0.00067 -0.00061 3.47300 3.42304 2.62416 1.88005 2.89218 2.67811 2.67895 2.86751 2.09504 2.09555 2.65708 2.06878 2.64708 2.06746 2.56824 2.08011 2.68014 2.67587 2.85639 2.08280 2.09287 2.09282 2.08653 1.91611 2.10549 2.10638 2.07099 1.99096 1.88928 1.91001 1.91413 1.89967 1.85496 2.10737 2.09802 2.07780 2.08336 2.09527 2.10455 2.17311 2.02591 2.08414 2.09592 2.03656 2.15071 2.08836 2.07164 2.12318 2.16462 2.08780 2.03076 2.18583 2.06763 2.02970 1.93865 1.94065 1.94635 1.86143 1.88597 1.88754 0.00026 3.13661 -2.44706 -0.31113 1.70346 0.72238 2.85831 -1.41027 -3.10901 0.03373 0.00528 -3.13516 3.10824 -0.03883 -0.00604 3.13007 -2.13395 1.01434 2.02697 -1.10792 0.00437 -3.13052 -3.13819 -0.00077 0.00226 3.13968 -3.14014 0.00244 0.00696 -3.13364 -3.11999 0.01359 0.01470 -3.13491 -0.00212 -3.13862 3.13851 0.00201 -0.00212 3.13461 -3.13958 -0.00284 2.08943 -2.12368 -0.01544 -1.04431 1.02577 3.13401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.007041 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 13 9 10 11 23 5 6 7 8 14 15 10 16 9 17 12 18 11 11 13 19 20 21 22 1.8376 1.8112 1.3887 0.9949 1.5306 1.4172 1.4176 1.5174 1.1086 1.1089 1.4061 1.0948 1.4008 1.0941 1.3591 1.1008 1.4183 1.416 1.5115 1.1022 1.1075 1.1075 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 6 4 4 4 8 8 14 4 4 10 4 4 9 5 5 12 1 1 7 2 2 6 3 3 9 8 8 13 12 12 12 20 20 21 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 6 7 7 8 14 15 14 15 15 10 16 16 9 17 17 12 18 18 7 11 11 6 11 11 9 10 10 13 19 19 20 21 22 21 22 22 109.7843 120.6281 120.693 118.66 114.0706 108.2372 109.4345 109.6787 108.8398 106.2935 120.749 120.2048 119.0461 119.3702 120.0489 120.5801 124.5123 116.0805 119.4061 120.0917 116.6918 123.2165 119.6628 118.7012 121.6356 124.0183 119.6133 116.3678 125.2421 118.4612 116.2951 111.0767 111.188 111.5143 106.6529 108.0629 108.1491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 7 7 2 2 6 6 8 8 8 19 19 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 9 10 8 14 15 8 14 15 10 16 10 16 9 17 9 17 12 18 12 18 12 18 2 11 2 11 1 11 1 11 13 19 13 19 3 10 3 10 3 9 3 9 20 21 22 20 21 0.0157 179.7144 -140.2501 -17.8714 97.5646 41.3547 163.7334 -80.8306 -178.123 1.9379 0.3043 -179.6348 178.0752 -2.2414 -0.3511 179.3323 -122.0958 58.2683 116.3185 -63.3174 0.4153 -179.2206 -179.8081 -0.0425 0.1316 179.8973 -179.9151 0.1452 0.4033 -179.5364 -178.7866 0.7427 0.838 -179.6327 -0.1203 -179.828 179.8213 0.1137 -0.1181 179.6032 -179.8859 -0.1646 119.7432 -121.6511 -0.8608 -59.7953 58.8105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.378284 0.000000 3.045074 2.849507 0.000000 4.003712 4.003961 4.173175 0.000000 5.213060 5.221568 5.677489 1.504613 0.000000 4.513254 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2.785476 2.603664 3.117789 4.266518 3.074877 0.000000 6.408515 7.963306 7.838044 3.908196 2.758484 5.196471 4.120211 2.118888 5.488626 6.338167 6.503053 1.102187 2.230617 3.484410 2.389012 5.498691 3.511724 3.097828 0.000000 7.968451 9.789573 9.627792 5.769029 4.589402 7.033375 5.912723 3.270488 7.245035 8.183965 8.317764 2.171480 1.107492 5.022308 4.665560 7.266470 5.184585 3.552744 2.601475 0.000000 6.709259 9.476316 8.788558 5.413076 4.608205 6.798137 5.129419 3.281771 6.331664 7.738965 7.576403 2.172866 1.107478 5.362094 4.687668 7.288323 4.193284 3.564022 2.597359 1.776520 0.000000 6.884585 8.921658 8.553360 5.064414 4.218408 6.304644 5.036246 2.702022 6.243970 7.303009 7.316506 2.174400 1.104139 4.714272 4.668799 6.671724 4.336551 2.476239 3.137565 1.789961 1.790927 0.000000 2.453059 3.990543 0.994851 4.710399 6.221430 4.425612 3.925735 6.860233 2.530262 3.252406 1.963024 7.749661 8.700885 6.782722 6.630612 5.377634 4.635199 6.831909 8.004946 9.735297 8.733117 8.616736 0.000000 0.8055314 0.3226039 0.2346065 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= 158 158 158 159 159 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 4995 LenP2D= 16274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.46D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1381.29815954865 -1381.35167571696 -0.053516168311 -1381.54664465155 -0.194968934596 -1381.55314190834 -0.006497256782 -1381.58290054105 -0.029758632710 -1381.58418475419 -0.001284213142 -1381.58426807092 -0.000083316732 -1381.58428666643 -0.000018595510 -1381.58428032289 0.000006343542 -1381.58427926620 0.000001056692 -1381.58428075821 -0.000001492018 -1381.58428076312 -0.000000004901 -1381.58428077008 -0.000000006960 -1381.58428077054 -0.000000000468 -1381.58428077059 -0.000000000051 -1381.58428077059 0.000000000007 -1381.58428077 16 1.377472378363e+03 -5.109369087429e+03 1.426152259449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52782345e-01 4.99768133e-01 2.07724117e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015567344 0.047917288 -0.015240580 0.033284959 -0.035129303 0.001845161 0.025211646 0.011790824 -0.008221062 -0.001093104 -0.005399301 0.004190559 -0.003399003 -0.006756199 0.012172815 -0.003733076 -0.002415205 0.001394163 -0.004640108 0.002802011 0.000088579 0.011746287 -0.004771960 0.009292697 -0.012729588 -0.036017712 0.011657780 -0.024536714 0.025445509 -0.001541799 -0.006092781 -0.006140610 0.003038989 -0.014597018 0.007103819 -0.007238703 -0.007660310 0.002427162 -0.007368193 0.004615139 0.001382227 -0.001286738 -0.003274590 -0.000161875 -0.003843670 -0.000708443 -0.001552533 0.000786721 -0.001357039 0.000851917 -0.000089609 -0.001914381 -0.001062698 -0.006712654 0.002930661 0.000413280 0.007557377 -0.005732833 -0.000771934 0.000987707 -0.002602739 0.005263213 -0.000110884 0.003279559 -0.002340775 -0.002597176 -0.002563868 -0.002877146 0.001238523 0.047917288 0.012132283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.59942215294 -1381.59956685451 -0.000144701569 -1381.59956685497 -0.000000000465 -1381.59970566409 -0.000138809118 -1381.59970507432 0.000000589769 -1381.59970595945 -0.000000885127 -1381.59970598668 -0.000000027228 -1381.59970600031 -0.000000013637 -1381.59970600056 -0.000000000247 -1381.59970600060 -0.000000000045 -1381.59970600062 -0.000000000016 -1381.59970600 11 1.376671812215e+03 -5.071025805575e+03 1.407393753769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728100 -100.706608 -18.810110 -9.997515 -9.982185 -9.975982 -9.934402 -9.927911 -9.927021 -9.916620 -9.910839 -9.907869 -9.896946 -9.206907 -9.185439 -7.032382 -7.019345 -7.018536 -7.011611 -6.997435 -6.996732 -0.994663 -0.828001 -0.801749 -0.768189 -0.734414 -0.702156 -0.677187 -0.658095 -0.599903 -0.573874 -0.543514 -0.515531 -0.500629 -0.464698 -0.436882 -0.415390 -0.409982 -0.400250 -0.392070 -0.391313 -0.371928 -0.365410 -0.347053 -0.343418 -0.326714 -0.323165 -0.319416 -0.313397 -0.306119 -0.297584 -0.280608 -0.268089 -0.230025 -0.224532 -0.207643 -0.059252 -0.053210 -0.046629 -0.021692 -0.000645 0.042693 0.078025 0.086617 0.100949 0.109888 0.120253 0.125244 0.140759 0.141433 0.147155 0.165551 0.170611 0.176354 0.185587 0.191851 0.223206 0.235678 0.243103 0.251723 0.261164 0.268797 0.280175 0.283833 0.309262 0.314886 0.319399 0.331851 0.332595 0.343651 0.354975 0.359377 0.367916 0.382377 0.383319 0.394267 0.403002 0.411154 0.422201 0.427443 0.436444 0.462047 0.487958 0.494801 0.506406 0.514087 0.537416 0.566130 0.584040 0.608227 0.619053 0.630625 0.645851 0.663851 0.668149 0.678866 0.692153 0.731629 0.747866 0.774940 0.793451 0.808560 0.838184 0.856490 0.870794 0.910223 0.928553 0.952971 0.973754 0.985004 1.022175 1.038005 1.056443 1.064504 1.074503 1.100844 1.122735 1.136843 1.165393 1.274666 1.301882 1.328864 1.348771 1.399165 1.714169 5.853391 5.876158 5.886778 5.900608 5.908888 5.914291 8.778370 8.845231 22.240768 22.417027 22.528263 22.540283 22.596164 22.622846 22.652450 22.684245 22.710255 22.768235 41.504123 217.675025 217.754987 137.016906 137.016905 29.116507 15.955623 15.955343 15.955514 15.955924 15.953586 15.953993 15.956530 15.957274 15.956615 15.956984 21.398408 21.398358 20.479868 20.496723 20.498414 20.478789 20.497822 20.498370 2.561479 1.974624 2.543839 2.218762 1.751664 1.764755 2.104049 1.589149 1.576255 1.769711 1.798158 1.627129 1.188441 1.373511 1.623790 1.759436 1.040351 1.767408 1.262881 1.328683 1.189861 1.357421 1.345934 1.533710 1.769339 1.866637 1.646885 1.543098 1.565110 2.388728 1.889950 2.442256 1.721456 1.244061 1.752931 1.554005 2.725218 1.699040 1.469131 2.704750 1.790310 1.720808 1.183847 1.122777 1.289589 1.156248 1.123137 1.253350 1.181641 1.632863 1.575384 1.530416 1.013516 1.390013 1.173912 1.263872 1.383713 1.236259 1.307617 1.318584 1.353111 1.150159 1.653692 1.184631 1.585838 1.921071 1.455188 2.024960 1.739840 1.698481 1.513451 2.147634 2.068936 1.817488 1.958442 2.419008 1.755861 1.795869 1.782421 1.889634 1.810078 2.173265 2.517324 2.491930 2.447765 1.842907 3.039315 2.938614 2.146174 2.750664 2.713755 2.974287 2.947034 2.488790 2.793670 3.174295 2.725373 2.803387 2.628678 2.532452 2.540610 2.933793 3.017838 2.830618 2.892323 2.975171 2.985857 2.959026 2.984370 2.797347 3.044753 2.648768 2.619170 2.945622 2.921068 2.766720 3.361368 3.533002 2.644797 2.845304 2.804628 2.821426 2.938571 5.071944 16.516707 16.517284 16.575193 16.517040 16.566110 16.526714 34.846179 34.889674 57.407923 57.400076 57.414188 57.406589 57.399762 57.396933 57.388518 57.399269 57.388574 57.383948 105.845835 561.900355 561.983787 1.376671812215D+03 PT1083.700S Sat Jan 6 15:49:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H -0.005671 0.032791 -0.394252 0.604289 -0.640546 -0.504331 -0.386156 -0.159443 -0.312645 -0.283615 0.470253 -0.178274 -0.745036 0.218327 0.220401 0.263252 0.268436 0.259171 0.231655 0.224242 0.223089 0.227376 0.366688 0.00000 -9.97598 -9.93440 -9.92791 -9.92702 -9.91662 -9.91084 -9.90787 -9.89695 -9.20691 -9.18544 -7.03238 -7.01934 -7.01854 -7.01161 -6.99744 -6.99673 -0.99466 -0.82800 -0.80175 -0.76819 -0.73441 -0.70216 -0.67719 -0.65810 -0.59990 -0.57387 -0.54351 -0.51553 -0.50063 -0.46470 -0.43688 -0.41539 -0.40998 -0.40025 -0.39207 -0.39131 -0.37193 -0.36541 -0.34705 -0.34342 -0.32671 -0.32316 -0.31942 -0.31340 -0.30612 -0.29758 -0.28061 -0.26809 -0.23003 -0.22453 -0.20764 -0.05925 -0.05321 -0.04663 -0.02169 -0.00065 0.04269 0.07803 0.08662 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-0.00209 -0.00144 -0.00491 -0.00995 -0.00165 -0.00369 0.00517 0.00731 0.00119 0.00393 -0.03235 0.00420 -0.00168 0.00009 0.00004 0.00038 -0.00092 -0.00050 0.00136 0.00023 0.00020 0.00038 0.00020 0.00004 0.00017 0.00003 0.00260 0.00126 0.00015 0.00174 -0.00001 -0.00037 -0.00001 0.00036 0.00475 -0.00673 0.01457 0.00088 0.00733 -0.01970 0.00268 0.02600 -0.03073 0.04555 0.04258 -0.09092 -0.01209 0.00338 0.04174 -0.04560 0.00525 0.00159 0.00528 0.01845 -0.03365 0.03931 0.02419 0.00796 -0.08014 0.00298 -0.04887 -0.01059 0.00578 0.05900 -0.00043 -0.00109 -0.00051 0.00122 -0.00103 -0.00406 0.03731 0.00010 -0.00579 0.06378 1.30575 -0.07827 0.14529 -0.39082 0.07023 -0.09967 -0.22039 0.08134 0.44574 -0.53743 -0.42009 -0.27626 0.08076 0.39558 -0.06571 0.50810 -0.06632 -0.13826 -0.16583 0.02075 0.04068 0.02235 0.22726 0.04460 -0.21943 -0.32899 -0.28674 0.23365 0.14676 0.06394 -0.17438 -0.31855 -0.30079 0.14576 0.05072 0.09933 -0.03154 0.18697 0.01433 0.01797 -0.01451 0.19790 0.19849 0.13456 -0.15559 0.04003 -0.01084 0.05960 -0.13021 -0.02374 0.18821 0.02928 -0.27223 0.30541 0.30524 -0.01732 -0.72771 -0.12362 -0.42137 -0.00663 -0.49448 1.12550 -0.38306 -0.77824 0.05744 0.13626 -1.02895 -0.57132 0.57288 -0.30734 -0.23268 -0.67861 -0.34131 0.74498 0.60790 0.19510 -0.18254 -0.47685 -0.00752 0.15187 -0.09495 -0.04990 -0.14785 0.44406 0.00174 0.00137 0.01232 -0.18933 -0.00221 -0.05518 -0.19832 0.03611 -0.00569 -0.00355 -0.02171 0.05416 -0.00487 0.04080 -0.02483 -0.02556 -0.00083 -0.02305 -0.00280 -0.04002 0.00917 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97480 1.01012 1.08737 0.93656 1.80139 1.78579 1.80012 0.22735 0.22878 0.22798 0.90606 0.70558 0.88493 0.93987 0.65004 0.92853 0.74384 1.22401 0.97474 1.01007 1.09221 0.92353 1.79180 1.79363 1.80189 0.22800 0.22802 0.22776 0.78574 0.80756 0.90832 0.74097 0.77741 0.95711 1.13231 0.85941 0.95170 0.89381 1.06447 1.11756 1.27269 0.32241 0.29480 0.47656 1.17441 0.81403 0.75625 0.38731 0.89969 0.88568 0.79280 -0.14024 -0.28018 0.14747 1.17424 0.81416 0.72378 0.69978 0.86071 0.92756 0.90156 0.10997 0.24884 0.15864 1.17436 0.81401 0.74913 0.55103 0.89449 0.92794 0.80191 0.11746 0.22285 0.23113 1.17434 0.81399 0.74949 0.54908 0.91443 0.91496 0.80082 0.09362 0.17106 0.20937 1.17447 0.81411 0.75562 0.46532 0.86411 0.81788 0.89661 0.07266 0.16944 0.12964 1.17443 0.81394 0.73693 0.69967 0.94448 0.74785 0.85932 0.03397 -0.01229 0.24234 1.17442 0.81395 0.73871 0.69314 0.85918 0.83668 0.86099 0.05623 -0.02661 0.22579 1.17436 0.81398 0.76835 0.26581 0.79097 0.91408 0.85105 0.00579 -0.16932 0.13725 1.17449 0.81419 0.75842 0.48235 0.86124 0.80727 0.90020 0.08209 0.18408 0.10311 1.17422 0.81437 0.72632 0.71042 0.90271 0.91974 0.90009 0.18883 0.21456 0.18456 0.51006 0.26991 0.50907 0.26290 0.51115 0.22727 0.50800 0.21961 0.51470 0.24076 0.51549 0.26534 0.50669 0.26729 0.50712 0.26832 0.51005 0.26492 0.47358 0.16181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H -0.063128 -0.016612 -0.385734 0.562787 -0.619248 -0.484326 -0.391160 -0.159862 -0.240632 -0.232472 0.447695 -0.167436 -0.735816 0.220025 0.228027 0.261581 0.272383 0.244540 0.219170 0.226024 0.224553 0.225035 0.364606 0.00000 -1.31522146e+00 3.64454528e-01 -3.67530581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3430 0.9264 -0.0934 3.4702 -91.0803 -89.4084 -90.1917 4.7414 -2.5603 -1.2958 -0.8535 0.8184 0.0351 4.7414 -2.5603 -1.2958 -128.4348 -13.4475 -1.4645 -23.7031 37.8792 -13.7190 -32.3425 -4.2780 1.5919 -3.8551 -4006.8428 -1324.8548 -359.3660 177.9969 -137.8292 148.9241 222.9234 -117.5216 247.0107 -870.5359 -722.1582 -282.6376 65.3263 -45.7509 52.8485 0 -1381.599706 9.091E-9 3.779E-5 -0.6345438,0.6084722,0.0260716,3.5251023,-1.9035397,-0.9633701 C01 [X(C10H10Cl2O1)] -1.3152215 0.3644545 -0.0367531 @ 0.000020289 0.000056647 -0.000028852 0.000041342 -0.000044240 0.000017405 -0.000086025 -0.000027052 0.000018728 -0.000022615 -0.000044662 0.000022953 0.000049188 0.000029368 -0.000028084 0.000020212 -0.000022869 0.000014542 0.000008703 0.000052716 -0.000022144 -0.000049903 0.000024651 -0.000032353 -0.000050774 -0.000126148 0.000046923 -0.000112508 0.000075364 -0.000013207 0.000141896 0.000029636 -0.000023963 0.000017540 -0.000032650 0.000020161 0.000019085 0.000002143 0.000013699 -0.000024679 -0.000005118 0.000020841 0.000006872 0.000002136 0.000011969 -0.000001451 0.000005273 0.000000652 0.000003215 -0.000005179 0.000001772 0.000018580 0.000008389 0.000005931 -0.000000937 0.000017710 -0.000016088 -0.000001145 -0.000000991 -0.000009793 -0.000001580 -0.000001358 -0.000007314 -0.000004430 0.000003361 -0.000009867 0.000009126 0.000002875 -0.000003911 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228514 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13216.inp" -scrdir="/scratch/" chk=000228514-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 000228514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000051 0.052886 0.017322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.860903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.3605509007 166 376 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552454 0.000000 3.060265 2.996424 0.000000 4.133714 4.117872 4.261678 0.000000 5.372365 5.342894 5.791691 1.530585 0.000000 4.621829 2.788933 3.720980 1.417193 2.561507 0.000000 2.814334 4.627368 3.764700 1.417603 2.562683 2.438262 0.000000 5.587745 6.519403 6.585555 2.557257 1.517364 3.774887 3.020667 0.000000 1.837637 4.083816 2.478671 2.433047 3.842215 2.784433 1.400807 4.381089 0.000000 4.089403 1.811179 2.424264 2.454218 3.857284 1.406092 2.816226 4.938009 2.408451 0.000000 2.780269 2.783682 1.388698 2.873431 4.403609 2.463931 2.480019 5.227404 1.418287 1.416037 0.000000 6.157928 7.735524 7.584080 3.653502 2.546833 4.963793 3.847456 1.359086 5.225087 6.095524 6.247129 0.000000 6.894749 8.994863 8.636687 4.956534 3.965856 6.273573 4.944892 2.550040 6.236888 7.332516 7.357713 1.511545 0.000000 6.235990 5.229381 6.222725 2.152624 1.108620 2.628546 3.438730 2.159714 4.577226 4.027509 4.867161 3.234173 4.560581 0.000000 5.699621 5.816903 6.231038 2.168366 1.108901 3.128734 3.009011 2.149130 4.267130 4.366042 4.869317 2.646438 4.157697 1.774404 0.000000 5.716267 2.900296 4.584513 2.183584 2.772919 1.094766 3.436195 4.086190 3.879057 2.161100 3.444053 5.294926 6.634871 2.393956 3.294363 0.000000 2.950826 5.721351 4.648832 2.181700 2.771751 3.434424 1.094064 2.743418 2.172235 3.910212 3.465094 3.234750 4.170757 3.804798 3.087680 4.348841 0.000000 5.638719 6.521739 6.563447 2.893211 2.232184 3.949068 3.272904 1.100755 4.481948 5.003358 5.266111 2.127877 2.785475 2.603664 3.117789 4.266519 3.074878 0.000000 6.408515 7.963307 7.838044 3.908197 2.758485 5.196471 4.120211 2.118888 5.488626 6.338167 6.503053 1.102187 2.230616 3.484410 2.389012 5.498691 3.511725 3.097828 0.000000 7.968451 9.789573 9.627792 5.769029 4.589402 7.033376 5.912724 3.270488 7.245035 8.183965 8.317764 2.171480 1.107492 5.022309 4.665560 7.266470 5.184585 3.552744 2.601475 0.000000 6.709259 9.476316 8.788558 5.413076 4.608205 6.798137 5.129420 3.281771 6.331663 7.738965 7.576403 2.172866 1.107479 5.362095 4.687668 7.288324 4.193285 3.564022 2.597359 1.776521 0.000000 6.884585 8.921659 8.553360 5.064414 4.218408 6.304644 5.036246 2.702022 6.243969 7.303009 7.316506 2.174400 1.104139 4.714273 4.668799 6.671724 4.336552 2.476239 3.137565 1.789961 1.790926 0.000000 2.453059 3.990542 0.994851 4.710398 6.221429 4.425611 3.925735 6.860233 2.530262 3.252406 1.963024 7.749660 8.700885 6.782722 6.630611 5.377635 4.635198 6.831909 8.004946 9.735297 8.733116 8.616736 0.000000 C10H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,6,7,4,10,9,11,2,1,3/E:(5,6)(8,9)(11,12)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s7;s2s6;s3s9s10;s8;s12;s5;s5;s6;s7;s8;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8055315 0.3226039 0.2346065 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= 5671 NPrTT= 27796 LenC2= 4995 LenP2D= 16274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.46D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1381.34206637985 -1381.37074161672 -0.028675236868 -1381.55768966812 -0.186948051400 -1381.55898310452 -0.001293436399 -1381.59803407871 -0.039050974187 -1381.59941416708 -0.001380088374 -1381.59953328691 -0.000119119830 -1381.59956797867 -0.000034691765 -1381.59956885878 -0.000000880107 -1381.59967478557 -0.000105926784 -1381.59967484838 -0.000000062814 -1381.59967477120 0.000000077179 -1381.59967504447 -0.000000273272 -1381.59967505079 -0.000000006316 -1381.59967505104 -0.000000000255 -1381.59967505108 -0.000000000037 -1381.59967505108 -0.000000000001 -1381.59967505 17 1.376671910634e+03 -5.071026183583e+03 1.407394046997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.43D+02 9.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 9.23D+01 1.58D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 4.68D-01 9.52D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 6.67D-04 3.15D-03. 49 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 1.19D-07 4.89D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 1.17D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 2.58D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.994 10.463 145.246 -10.319 0.389 68.463 324.135 25.059 279.433 -33.259 -3.480 109.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.700S Sat Jan 6 15:54:07 2018 -100.72810 -100.70659 -18.81011 -9.99752 -9.98219 -9.97598 -9.93440 -9.92791 -9.92702 -9.91662 -9.91083 -9.90787 -9.89695 -9.20691 -9.18543 -7.03238 -7.01934 -7.01853 -7.01160 -6.99742 -6.99672 -0.99466 -0.82800 -0.80175 -0.76819 -0.73441 -0.70215 -0.67718 -0.65809 -0.59990 -0.57387 -0.54351 -0.51553 -0.50063 -0.46470 -0.43688 -0.41539 -0.40998 -0.40025 -0.39207 -0.39131 -0.37193 -0.36541 -0.34705 -0.34342 -0.32671 -0.32316 -0.31942 -0.31340 -0.30612 -0.29758 -0.28061 -0.26807 -0.23002 -0.22453 -0.20764 -0.05925 -0.05322 -0.04663 -0.02169 -0.00065 0.04269 0.07802 0.08661 0.10095 0.10989 0.12025 0.12524 0.14075 0.14143 0.14715 0.16555 0.17062 0.17636 0.18558 0.19186 0.22320 0.23567 0.24310 0.25172 0.26115 0.26879 0.28015 0.28382 0.30924 0.31488 0.31941 0.33185 0.33259 0.34365 0.35498 0.35935 0.36791 0.38238 0.38331 0.39426 0.40302 0.41117 0.42221 0.42744 0.43645 0.46208 0.48798 0.49482 0.50641 0.51413 0.53741 0.56613 0.58404 0.60824 0.61908 0.63064 0.64584 0.66392 0.66815 0.67887 0.69216 0.73167 0.74787 0.77498 0.79346 0.80855 0.83818 0.85649 0.87081 0.91024 0.92858 0.95299 0.97376 0.98499 1.02219 1.03800 1.05644 1.06449 1.07450 1.10088 1.12274 1.13686 1.16539 1.27467 1.30187 1.32885 1.34877 1.39915 1.71421 5.85337 5.87619 5.88676 5.90061 5.90894 5.91435 8.77838 8.84524 22.24077 22.41703 22.52827 22.54028 22.59617 22.62285 22.65245 22.68425 22.71026 22.76824 41.50412 217.67503 217.75500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H -0.063109 -0.016581 -0.385735 0.563024 -0.619397 -0.484396 -0.391361 -0.159859 -0.240577 -0.232539 0.447660 -0.167417 -0.735838 0.220053 0.228058 0.261625 0.272426 0.244559 0.219167 0.226034 0.224553 0.225036 0.364612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C C C C C C C -0.063109 -0.016581 -0.021122 0.563024 -0.171286 -0.222771 -0.118935 0.084701 -0.240577 -0.232539 0.447660 0.051750 -0.060215 0.00000 1.34829875e+00 1.67935877e-01 -1.33682578e-01 1.88994267e+02 1.04627293e+01 1.45245792e+02 -1.03192439e+01 3.89439619e-01 6.84626116e+01 -5.5377 0.0026 0.0032 0.0033 2.4789 5.0113 24.8516 45.8509 97.8496 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 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1.6303 1.4568 1.6626 1.4029 4.0909 1.2560 3.6317 1.1824 1.0476 1.0575 3.1873 6.4518 8.2741 6.1351 1.0584 1.0375 1.1000 1.0970 1.0923 1.0971 1.0905 1.0922 1.0925 1.0648 0.0014 0.0048 0.0128 0.0313 0.0459 0.1376 0.1127 0.0382 0.1025 0.1369 0.2368 0.1713 0.3288 0.9926 0.6131 0.1264 0.5719 0.5565 0.7603 0.7000 0.8257 1.5281 2.8273 0.8697 0.7698 0.6996 0.6566 0.8968 2.2166 0.7887 0.6324 0.9947 2.0706 2.5630 1.3994 1.2017 1.2889 1.2322 1.5101 1.5468 1.4360 1.6499 1.4417 4.6229 1.4409 4.1985 1.4696 1.3193 1.3494 4.0970 9.3546 12.6240 10.2931 5.4879 5.3820 5.8980 5.9800 6.0536 6.1520 6.1473 6.4014 6.4322 7.6637 0.1934 0.0590 0.1205 0.0456 0.7131 0.7489 0.4828 2.2819 0.2987 6.7716 4.8249 4.8672 0.9421 2.3372 3.7703 141.0594 1.0295 1.1107 13.4641 8.1745 10.7494 7.4464 74.3413 16.3925 11.7091 25.5109 0.0734 3.1938 4.9093 38.0527 67.6771 0.3193 0.2797 17.2728 0.1445 183.4855 0.5790 1.8532 95.1321 33.6181 7.3061 10.8267 11.7486 28.4012 13.1987 24.8147 45.6683 12.6870 19.2946 97.5236 41.0884 1.4207 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