Gaussian 09 GINC-KIMIK2030 CBGUSER 000223481 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23548.inp" -scrdir="/scratch/" chk=000223481.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 000223481 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 12 12 12 13 14 14 15 15 16 16 17 13 10 28 7 6 7 9 6 10 12 18 8 13 14 11 19 11 20 21 22 23 15 16 24 17 25 17 26 27 1.7238 1.3724 0.9904 1.214 1.4075 1.4852 1.4039 1.3941 1.4177 1.4907 1.0926 1.5038 1.3986 1.402 1.3948 1.095 1.4011 1.0855 1.1021 1.0992 1.0987 1.3965 1.3979 1.0922 1.3984 1.0898 1.3996 1.0895 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 4 4 11 2 2 5 9 9 10 5 5 5 21 21 22 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 11 19 19 5 11 11 10 20 20 21 22 23 22 23 23 8 15 15 16 24 24 17 25 25 17 26 26 16 27 27 112.0005 122.1832 119.9535 117.8592 117.5577 121.4438 120.9983 121.0604 119.8141 119.1254 122.0596 119.9319 118.0003 121.9757 119.2991 118.6799 120.4603 119.296 120.2436 115.7987 121.8053 122.3958 118.5707 120.4068 121.0225 111.8419 111.3965 111.5434 106.9959 107.046 107.7618 119.2206 118.9044 121.8748 120.1687 119.4856 120.3437 118.7243 120.5039 120.7713 120.2389 119.8111 119.9478 120.306 119.6928 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 19 19 2 2 5 5 1 1 8 8 8 8 24 24 13 13 25 25 14 14 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 11 5 18 5 18 3 8 3 8 11 19 11 19 4 18 4 18 2 11 2 11 21 22 23 21 22 23 13 14 13 14 1 15 1 15 16 24 16 24 10 20 10 20 9 20 9 20 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -179.8823 0.2265 179.4086 -0.5096 0.1581 -179.7601 -165.1685 13.7849 14.097 -166.9496 -0.4127 179.5368 -179.6953 0.2543 0.1883 -179.8929 179.9989 -0.0823 179.8111 -0.2984 -0.0003 179.8901 179.7958 -60.5166 59.9434 -0.4002 119.2874 -120.2525 -121.364 56.1539 59.6595 -122.8226 -1.7522 178.1041 -179.2849 0.5714 -178.6267 0.8673 -1.0266 178.4674 0.3049 -179.7178 -179.6442 0.3331 179.9381 -0.0391 0.0541 -179.9231 179.9769 0.2176 0.1202 -179.639 0.8014 -179.7264 -178.6882 0.7839 -0.362 179.9124 179.3966 -0.329 -0.0947 179.6301 -179.5661 0.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7458 LenP2D= 24608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00946 0.01198 0.01543 0.01656 0.01778 0.01952 0.01995 0.02043 0.02056 0.02079 0.02083 0.02095 0.02101 0.02103 0.02107 0.02108 0.02115 0.02120 0.02124 0.02135 0.02998 0.04587 0.07254 0.07332 0.14058 0.15796 0.15998 0.15999 0.16000 0.16001 0.16003 0.16015 0.16026 0.16164 0.16396 0.18684 0.21994 0.22346 0.22694 0.23586 0.24138 0.24711 0.24891 0.25001 0.25210 0.25251 0.25467 0.26859 0.30778 0.32482 0.33444 0.33580 0.33789 0.33886 0.34266 0.34345 0.34555 0.34760 0.34801 0.34907 0.35112 0.35430 0.40611 0.41642 0.41704 0.42933 0.44089 0.44950 0.45305 0.45388 0.45594 0.46443 0.47354 0.48329 0.49579 0.50829 0.90034 RFO step: Lambda=-1.20008569D-07. 1 2 3 0.00124583 0.00000190 0.00000000 0.00000073 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.45999 2.65202 1.86984 2.40205 2.68432 2.81298 2.68653 2.66560 2.68907 2.86683 2.07141 2.86779 2.67336 2.68795 2.64884 2.06809 2.68402 2.07491 2.07911 2.08959 2.08956 2.66352 2.66293 2.06917 2.66934 2.06702 2.67289 2.06877 2.06951 1.93666 2.13940 2.07553 2.06742 2.04621 2.12025 2.11671 2.13472 2.08358 2.06482 2.11926 2.06231 2.09998 2.19327 2.04125 2.04662 2.09674 2.06959 2.11685 2.04125 2.12023 2.12171 2.09138 2.09804 2.09377 1.94163 1.93358 1.93728 1.88788 1.88853 1.87254 2.10904 2.03871 2.13402 2.11992 2.05692 2.10633 2.08074 2.09202 2.11034 2.09080 2.09344 2.09891 2.09356 2.08573 2.10376 3.14129 0.00079 3.10146 -0.02717 0.00460 -3.12404 -2.84102 0.23798 0.25605 -2.94814 -0.01270 3.12838 -3.11142 0.02966 0.00596 3.13473 -3.14071 -0.01194 3.13389 -0.00880 -0.00264 3.13787 3.12979 -1.05272 1.02580 -0.01709 2.08358 -2.12108 -2.17642 0.89448 1.02575 -2.18652 0.01479 3.09741 -3.05592 0.02670 -3.11648 0.01790 -0.03948 3.09489 0.01002 -3.13080 -3.13105 0.01132 3.14140 -0.00096 0.00095 -3.14142 3.08880 -0.03889 0.00393 -3.12376 0.02169 -3.12882 -3.11249 0.02019 -0.02292 3.13597 3.10461 -0.01968 0.01040 3.13451 -3.12226 0.00185 0.00002 0.00007 0.00001 0.00024 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00007 0.00001 0.00020 -0.00003 -0.00005 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00004 -0.00005 0.00006 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00007 0.00003 0.00005 -0.00001 -0.00001 -0.00015 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00015 -0.00003 0.00016 0.00034 -0.00029 -0.00004 -0.00004 0.00007 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00006 0.00005 0.00011 -0.00002 0.00018 -0.00014 -0.00006 0.00009 -0.00020 0.00011 0.00010 -0.00009 0.00000 -0.00007 0.00001 0.00007 -0.00002 -0.00007 0.00009 -0.00010 -0.00011 -0.00036 -0.00031 0.00002 0.00006 0.00183 0.00157 0.00146 0.00120 -0.00013 -0.00012 0.00023 0.00023 0.00009 0.00004 0.00006 0.00002 -0.00009 -0.00008 -0.00007 -0.00005 -0.00088 -0.00086 -0.00095 -0.00090 -0.00089 -0.00098 -0.00186 -0.00178 -0.00160 -0.00152 0.00068 0.00021 0.00061 0.00015 -0.00024 -0.00028 -0.00015 -0.00019 0.00014 0.00013 0.00013 0.00012 -0.00002 -0.00001 -0.00003 -0.00002 -0.00044 -0.00040 -0.00001 0.00004 0.00002 0.00002 0.00006 0.00006 -0.00013 -0.00005 -0.00018 -0.00009 0.00013 0.00004 0.00012 0.00004 -0.00018 0.00008 0.00002 0.00008 0.00000 0.00004 -0.00002 0.00002 0.00006 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00008 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 -0.00007 0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00006 -0.00003 -0.00007 -0.00001 0.00009 -0.00001 0.00007 -0.00006 0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00009 0.00001 0.00011 0.00007 -0.00016 0.00002 -0.00004 0.00003 0.00011 -0.00006 -0.00005 -0.00005 0.00001 0.00004 0.00000 -0.00004 0.00005 -0.00021 -0.00016 -0.00016 -0.00013 -0.00006 -0.00002 0.00053 0.00066 0.00042 0.00056 0.00003 -0.00006 0.00014 0.00004 0.00005 0.00002 0.00008 0.00005 0.00002 -0.00002 -0.00001 -0.00005 -0.00175 -0.00183 -0.00183 -0.00172 -0.00180 -0.00180 -0.00024 -0.00005 -0.00036 -0.00018 -0.00006 0.00030 -0.00024 0.00012 -0.00014 -0.00014 0.00002 0.00002 -0.00001 0.00002 0.00009 0.00012 -0.00004 -0.00007 0.00000 -0.00002 0.00016 0.00015 -0.00019 -0.00020 -0.00008 -0.00003 -0.00008 -0.00003 0.00012 0.00002 0.00013 0.00003 0.00001 0.00011 -0.00004 0.00006 0.00009 0.00015 0.00003 0.00028 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00007 0.00002 -0.00002 -0.00002 0.00005 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00009 -0.00003 0.00000 -0.00008 0.00005 0.00007 -0.00001 0.00000 -0.00007 -0.00010 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00017 0.00003 0.00013 0.00026 -0.00030 0.00006 -0.00005 0.00015 -0.00009 0.00005 -0.00003 -0.00002 0.00004 -0.00004 0.00001 -0.00007 -0.00003 -0.00008 0.00000 0.00020 -0.00002 0.00029 -0.00007 -0.00022 0.00010 -0.00024 0.00014 0.00020 -0.00015 -0.00005 -0.00012 0.00002 0.00010 -0.00003 -0.00011 0.00014 -0.00031 -0.00028 -0.00052 -0.00044 -0.00004 0.00004 0.00236 0.00223 0.00189 0.00176 -0.00010 -0.00019 0.00036 0.00027 0.00014 0.00006 0.00014 0.00006 -0.00007 -0.00010 -0.00007 -0.00011 -0.00263 -0.00269 -0.00278 -0.00263 -0.00269 -0.00278 -0.00209 -0.00183 -0.00196 -0.00170 0.00062 0.00051 0.00037 0.00027 -0.00038 -0.00042 -0.00014 -0.00017 0.00013 0.00014 0.00022 0.00024 -0.00006 -0.00008 -0.00003 -0.00004 -0.00028 -0.00025 -0.00020 -0.00016 -0.00007 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00005 -0.00007 0.00014 0.00015 0.00008 0.00009 3.46008 2.65217 1.86987 2.40233 2.68429 2.81297 2.68653 2.66561 2.68906 2.86691 2.07142 2.86777 2.67334 2.68800 2.64886 2.06807 2.68401 2.07495 2.07909 2.08962 2.08955 2.66361 2.66290 2.06917 2.66926 2.06707 2.67297 2.06876 2.06951 1.93659 2.13930 2.07558 2.06745 2.04623 2.12024 2.11670 2.13469 2.08361 2.06482 2.11909 2.06234 2.10012 2.19354 2.04095 2.04668 2.09669 2.06974 2.11676 2.04130 2.12020 2.12168 2.09141 2.09799 2.09378 1.94156 1.93355 1.93720 1.88789 1.88874 1.87253 2.10933 2.03864 2.13379 2.12002 2.05667 2.10647 2.08094 2.09186 2.11029 2.09068 2.09346 2.09901 2.09353 2.08563 2.10390 3.14098 0.00051 3.10094 -0.02761 0.00456 -3.12400 -2.83866 0.24021 0.25793 -2.94639 -0.01280 3.12820 -3.11106 0.02993 0.00610 3.13479 -3.14057 -0.01188 3.13381 -0.00890 -0.00271 3.13776 3.12716 -1.05541 1.02301 -0.01971 2.08090 -2.12386 -2.17852 0.89265 1.02379 -2.18822 0.01541 3.09793 -3.05556 0.02696 -3.11687 0.01747 -0.03962 3.09472 0.01015 -3.13065 -3.13083 0.01155 3.14134 -0.00104 0.00092 -3.14146 3.08852 -0.03914 0.00374 -3.12391 0.02162 -3.12882 -3.11252 0.02023 -0.02294 3.13594 3.10456 -0.01974 0.01054 3.13466 -3.12218 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000024 0.005845 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 12 12 12 13 14 14 15 15 16 16 17 13 10 28 7 6 7 9 6 10 12 18 8 13 14 11 19 11 20 21 22 23 15 16 24 17 25 17 26 27 1.8309 1.4034 0.9895 1.2711 1.4205 1.4886 1.4217 1.4106 1.423 1.5171 1.0961 1.5176 1.4147 1.4224 1.4017 1.0944 1.4203 1.098 1.1002 1.1058 1.1057 1.4095 1.4092 1.095 1.4126 1.0938 1.4144 1.0947 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 6 6 7 6 6 10 4 4 5 3 3 4 7 7 13 4 4 11 2 2 5 9 9 10 5 5 5 21 21 22 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 7 9 9 10 12 12 5 18 18 4 8 8 13 14 14 11 19 19 5 11 11 10 20 20 21 22 23 22 23 23 8 15 15 16 24 24 17 25 25 17 26 26 16 27 27 110.9622 122.5785 118.919 118.4544 117.2392 121.4813 121.2788 122.3105 119.3801 118.3054 121.4244 118.1615 120.3202 125.6653 116.9551 117.2629 120.1345 118.579 121.2864 116.9551 121.4802 121.5648 119.8271 120.2086 119.9642 111.2474 110.7861 110.9982 108.1677 108.2051 107.2889 120.8392 116.8096 122.2701 121.4623 117.8528 120.6836 119.2176 119.8637 120.9138 119.7941 119.9455 120.2585 119.9522 119.5038 120.5365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 7 7 9 9 6 6 9 9 6 6 7 7 10 10 12 12 6 6 12 12 6 6 6 10 10 10 3 3 4 4 7 7 14 14 7 7 13 13 4 4 19 19 2 2 5 5 1 1 8 8 8 8 24 24 13 13 25 25 14 14 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 11 5 18 5 18 3 8 3 8 11 19 11 19 4 18 4 18 2 11 2 11 21 22 23 21 22 23 13 14 13 14 1 15 1 15 16 24 16 24 10 20 10 20 9 20 9 20 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 179.9827 0.0451 177.7006 -1.5569 0.2634 -178.994 -162.7782 13.6352 14.6703 -168.9162 -0.7277 179.2432 -178.2714 1.6995 0.3417 179.6068 -179.9493 -0.6842 179.5585 -0.504 -0.1511 179.7864 179.3238 -60.3166 58.7737 -0.9789 119.3806 -121.5291 -124.7 51.2502 58.7714 -125.2785 0.8475 177.4687 -175.0915 1.5298 -178.5613 1.0253 -2.2623 177.3244 0.574 -179.3815 -179.3961 0.6484 179.9891 -0.0553 0.0545 -179.9899 176.975 -2.2283 0.2253 -178.978 1.2425 -179.268 -178.3325 1.157 -1.3134 179.6779 177.8813 -1.1274 0.5957 179.594 -178.8922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.910296 0.000000 3.936704 6.345687 0.000000 3.126665 4.148006 2.365122 0.000000 4.082407 2.363694 4.793933 2.439167 0.000000 3.165302 3.631017 3.624587 1.407520 1.394129 0.000000 3.045359 5.632914 1.214030 1.485192 3.810817 2.532540 0.000000 2.698401 6.495756 2.357402 2.562121 4.348960 2.959496 1.503839 0.000000 4.032793 3.675708 2.807469 1.403927 2.827874 2.434214 2.474985 3.823824 0.000000 4.788605 1.372418 4.990065 2.776698 1.417721 2.404649 4.261165 5.169064 2.403732 0.000000 4.789391 2.423523 4.197390 2.429411 2.470113 2.813867 3.767689 4.982639 1.394842 1.401098 0.000000 4.841696 2.783084 6.122555 3.812688 1.490744 2.516791 5.049052 5.270377 4.318514 2.531633 3.831031 0.000000 1.723819 6.672663 3.455060 3.195167 4.501523 3.247823 2.538712 1.398562 4.440276 5.435772 5.432961 5.212178 0.000000 3.995226 7.515706 2.997448 3.645315 5.316736 3.946861 2.508097 1.401968 4.881019 6.208961 6.050739 6.103506 2.409038 0.000000 2.692376 7.790727 4.665545 4.523144 5.542850 4.361556 3.828382 2.443130 5.813526 6.623161 6.757486 5.980851 1.396495 2.809199 0.000000 4.499631 8.519991 4.327712 4.843383 6.216157 4.895072 3.797049 2.426824 6.151520 7.266317 7.259386 6.764492 2.775822 1.397910 2.426805 0.000000 3.987785 8.642381 5.009209 5.198955 6.313993 5.067462 4.310701 2.807345 6.542719 7.446405 7.563572 6.710076 2.404720 2.425589 1.398372 1.399557 0.000000 3.040951 4.509587 3.949587 2.168905 2.149466 1.092616 2.759183 2.596201 3.422910 3.399387 3.906454 2.722158 2.722829 3.408784 3.592898 4.124548 4.201871 0.000000 4.508066 4.579705 2.494391 2.162089 3.922748 3.422178 2.658017 4.135216 1.095035 3.403353 2.164098 5.413443 4.863199 5.117425 6.251926 6.447322 6.927454 4.320646 0.000000 5.671354 2.694222 4.860034 3.414827 3.453191 3.899374 4.632349 5.940209 2.157926 2.170048 1.085519 4.701033 6.409931 6.999643 7.758434 8.249482 8.580875 4.991969 2.495832 0.000000 5.712188 2.308549 6.948679 4.597678 2.158585 3.435304 5.942326 6.297773 4.829233 2.637951 4.037961 1.102112 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193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70961 -18.80692 -18.75223 -9.98529 -9.97685 -9.96741 -9.92492 -9.92177 -9.92056 -9.91948 -9.91737 -9.91554 -9.91364 -9.91076 -9.91007 -9.90854 -9.88568 -9.19112 -7.01635 -7.00313 -7.00226 -0.99602 -0.97849 -0.83924 -0.79340 -0.77803 -0.71746 -0.71251 -0.69023 -0.67484 -0.62629 -0.60274 -0.58322 -0.55879 -0.54540 -0.50869 -0.50006 -0.47499 -0.45006 -0.43859 -0.43018 -0.40891 -0.40479 -0.39493 -0.39130 -0.38246 -0.37279 -0.36566 -0.35675 -0.35660 -0.35063 -0.34426 -0.33118 -0.32443 -0.31768 -0.30553 -0.29988 -0.29547 -0.27329 -0.24525 -0.23201 -0.22355 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22404 0.97459 1.00932 1.08865 0.92624 1.79730 1.79854 1.79317 0.22722 0.22747 0.22759 0.85980 0.87188 0.80741 0.81251 0.86557 0.72384 1.13226 0.85948 0.94635 0.88805 1.00875 1.18766 1.27720 0.22839 0.40123 0.49490 1.13245 0.85921 0.97341 0.84950 1.33950 1.05239 1.01059 0.41980 0.25293 0.28149 1.17429 0.81387 0.75131 0.41521 0.89847 0.90453 0.83432 -0.06249 -0.23033 0.15621 1.17431 0.81396 0.75429 0.36847 0.91156 0.88752 0.81601 -0.14146 -0.06551 0.15783 1.17435 0.81380 0.75168 0.58038 0.93212 0.91083 0.78402 0.12783 0.16022 0.19873 1.17449 0.81366 0.78728 0.35831 0.93778 0.81470 0.76865 0.08759 0.13451 0.14946 1.17429 0.81378 0.75373 0.38835 0.88300 0.83919 0.90921 0.02398 0.12452 -0.31941 1.17437 0.81399 0.75335 0.55584 0.90870 0.92720 0.78311 0.07038 0.18763 0.19372 1.17443 0.81383 0.77701 0.33554 0.78974 0.93854 0.81465 0.01227 0.03955 0.16533 1.17428 0.81409 0.74342 0.53433 0.93367 0.89288 0.83264 0.17581 0.08588 0.22916 1.17413 0.81431 0.72141 0.72878 0.95414 0.88462 0.91860 0.26469 0.16829 0.20719 1.17434 0.81376 0.74471 0.68536 0.87855 0.84745 0.87810 0.13012 0.18759 0.02849 1.17438 0.81399 0.75561 0.54163 0.85900 0.81321 0.94859 0.08936 0.16315 0.20814 1.17435 0.81404 0.75229 0.50854 0.86135 0.81720 0.95211 0.05618 0.14004 0.15961 1.17437 0.81413 0.75444 0.51607 0.87176 0.82242 0.93066 0.12459 0.18958 0.04166 1.17440 0.81412 0.75703 0.52669 0.87974 0.81712 0.91993 0.17129 0.19670 -0.03872 0.51692 0.21445 0.51112 0.21611 0.51792 0.25156 0.50694 0.22437 0.50999 0.25607 0.51054 0.25719 0.51455 0.22245 0.51394 0.22732 0.51770 0.24412 0.51731 0.24486 0.48132 0.15469 1.4217 2.1646 -0.9020 2.7423 -81.3438 -105.1835 -106.9278 -16.1305 0.8127 3.6955 16.4745 -7.3651 -9.1094 -16.1305 0.8127 3.6955 48.8309 -10.6191 8.8033 8.3806 -21.5098 1.6702 -20.5105 11.6970 -6.4809 -5.8600 -3478.4539 -948.4949 -906.4087 -243.4783 156.1553 111.1251 118.7103 154.4955 135.8589 -790.2403 -837.9300 -330.6596 59.3878 67.6683 10.7566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.263331 0.000000 4.209179 6.448370 0.000000 3.394525 4.224908 2.409264 0.000000 4.356905 2.409328 4.873125 2.479808 0.000000 3.404004 3.686603 3.686927 1.420479 1.410573 0.000000 3.255876 5.712792 1.271111 1.488563 3.852190 2.551603 0.000000 2.830076 6.630389 2.395737 2.607617 4.444390 3.036250 1.517569 0.000000 4.360042 3.734494 2.849025 1.421652 2.862393 2.447842 2.500700 3.884442 0.000000 5.115744 1.403387 5.067692 2.821893 1.422993 2.419107 4.309604 5.265713 2.441833 0.000000 5.125035 2.463450 4.242866 2.446774 2.481566 2.812471 3.793273 5.049271 1.401704 1.420322 0.000000 5.066544 2.847167 6.221000 3.872392 1.517063 2.554648 5.105082 5.377146 4.379445 2.562824 3.874363 0.000000 1.830946 6.911340 3.563770 3.318552 4.675607 3.388272 2.609179 1.414682 4.602350 5.631867 5.609349 5.378180 0.000000 4.130379 7.661564 2.952063 3.691983 5.444512 4.061503 2.506629 1.422401 4.916620 6.312834 6.100970 6.263701 2.422410 0.000000 2.768914 8.084464 4.750603 4.662122 5.769964 4.545321 3.897588 2.473285 5.988171 6.862167 6.960697 6.217080 1.409474 2.819909 0.000000 4.634999 8.731588 4.304912 4.930551 6.404287 5.061572 3.824135 2.470081 6.230283 7.427991 7.360219 6.992021 2.806895 1.409161 2.447653 0.000000 4.094912 8.917843 5.048572 5.325253 6.542218 5.260730 4.368918 2.854535 6.683112 7.665800 7.731766 6.966695 2.434256 2.442766 1.412553 1.414434 0.000000 3.193890 4.563267 4.015945 2.178775 2.158137 1.096141 2.776100 2.673370 3.440556 3.411586 3.908571 2.742374 2.826925 3.558661 3.759175 4.328924 4.409040 0.000000 4.821638 4.638453 2.516288 2.169633 3.956511 3.433218 2.677296 4.175796 1.094385 3.443997 2.180762 5.473553 5.005845 5.112694 6.396218 6.478318 7.026847 4.335514 0.000000 6.025545 2.712720 4.910909 3.444248 3.470625 3.910400 4.671946 6.017628 2.172355 2.186487 1.097994 4.748395 6.603625 7.049893 7.977769 8.349282 8.756842 5.006508 2.522552 0.000000 5.957745 2.363524 7.039295 4.652387 2.172949 3.464213 5.994024 6.401352 4.884671 2.661511 4.079723 1.100216 6.419000 7.309970 7.287788 8.078974 8.064608 3.807560 5.963070 4.760050 0.000000 4.594962 3.599684 6.519487 4.225018 2.171364 2.878544 5.322342 5.368537 4.885135 3.285559 4.513040 1.105763 5.079429 6.326912 5.783451 6.903053 6.655199 2.810413 5.958587 5.412812 1.786574 0.000000 5.562625 3.624680 6.411075 4.221157 2.174021 2.871810 5.297420 5.422387 4.885730 3.300225 4.523202 1.105745 5.528554 6.082416 6.228981 6.715754 6.777697 2.787549 5.955660 5.427394 1.786981 1.781047 0.000000 4.988760 7.773918 2.733515 3.835825 5.707244 4.381163 2.650006 2.162743 4.879508 6.428859 6.088026 6.625633 3.408447 1.094957 3.914420 2.181607 3.440482 4.056399 4.950947 6.960284 7.616684 6.856956 6.387464 0.000000 2.863631 8.498746 5.663012 5.393725 6.247341 5.154633 4.778460 3.455528 6.674295 7.359208 7.548920 6.544868 2.172193 3.913329 1.093823 3.444893 2.186166 4.363609 7.122814 8.554982 7.576576 5.941487 6.631112 5.007512 0.000000 5.729319 9.571398 5.001245 5.808386 7.263837 5.950085 4.680147 3.457306 7.065004 8.281340 8.201055 7.809194 3.901607 2.173555 3.441266 1.094748 2.181658 5.217004 7.263724 9.170767 8.886384 7.777930 7.422181 2.514467 4.354155 0.000000 4.940231 9.870737 6.116409 6.398297 7.477854 6.248859 5.463893 3.949645 7.766551 8.657213 8.787826 7.766598 3.425737 3.438987 2.172168 2.184951 1.095139 5.333669 8.121086 9.823480 8.860858 7.380511 7.519881 4.352759 2.513950 2.522508 0.000000 6.855597 0.989478 6.729602 4.686673 3.252406 4.401807 6.148540 7.213980 3.907997 1.985479 2.515531 3.833765 7.565227 8.257727 8.804070 9.403521 9.646402 5.362927 4.643851 2.337591 3.322777 4.562797 4.588433 8.297303 9.239528 10.239221 10.632377 0.000000 0.7583381 0.2562602 0.2347381 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7404 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.27691248847 -1149.28402288482 -0.007110396351 -1149.47562919751 -0.191606312689 -1148.66075481715 0.814874380356 -1149.52069591457 -0.859941097420 -1149.59551769842 -0.074821783847 -1149.59971427905 -0.004196580626 -1149.60015494687 -0.000440667821 -1149.60028252987 -0.000127583007 -1149.60030041511 -0.000017885232 -1149.60035620009 -0.000055784988 -1149.60035598300 0.000000217095 -1149.60035646773 -0.000000484736 -1149.60035655382 -0.000000086087 -1149.60035659128 -0.000000037458 -1149.60035659256 -0.000000001281 -1149.60035659265 -0.000000000090 -1149.60035659269 -0.000000000042 -1149.60035659270 -0.000000000011 -1149.60035659 19 1.145855962856e+03 -5.190876137762e+03 1.650389256568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.59346463e-01 8.51612998e-01 -3.54883328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019664085 -0.022535058 -0.039826772 0.024543311 0.003070871 -0.007935853 -0.012701449 -0.060853447 0.050996529 -0.006670700 -0.001213592 0.003991540 0.001551473 -0.003057778 0.001587741 -0.002266641 0.001803079 0.001673242 0.012970709 0.051684934 -0.041109449 0.003896010 -0.000645272 0.003459536 0.003555943 -0.011181612 0.004946798 -0.007434615 0.004470219 0.000152464 -0.005210910 -0.002898153 0.002713361 0.009487249 0.010500824 -0.007314093 -0.014724310 0.014297618 0.017220460 -0.001067100 -0.000840192 0.008504813 -0.003873901 0.001863413 -0.006026007 -0.005805503 0.004444959 0.009369576 -0.008588431 0.006276571 -0.002985427 -0.000827880 0.001883719 0.000321296 -0.001726946 0.000679493 0.000045832 0.006402324 -0.004953024 0.000380113 -0.000590735 -0.000895512 0.000613051 -0.003651049 0.001028532 -0.002803098 -0.002346282 0.003578903 0.002501357 0.001266820 -0.000984895 0.001446038 -0.000252230 -0.000340750 -0.003062743 -0.002035855 0.001820622 0.002618495 -0.002614162 0.001775716 -0.001209787 -0.000949224 0.001219810 -0.000269014 0.060853447 0.013832967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.61506945024 -1149.61513081674 -0.000061366501 -1149.61513036160 0.000000455139 -1149.61513117918 -0.000000817586 -1149.61513126061 -0.000000081428 -1149.61513130025 -0.000000039639 -1149.61513130117 -0.000000000915 -1149.61513130119 -0.000000000019 -1149.61513130122 -0.000000000030 -1149.61513130123 -0.000000000012 -1149.61513130 10 1.144880016152e+03 -5.131856483455e+03 1.621461323682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707100 -18.809262 -18.753521 -9.992494 -9.983353 -9.978646 -9.937061 -9.928901 -9.928028 -9.925832 -9.925664 -9.922711 -9.921303 -9.919212 -9.917607 -9.917476 -9.891801 -9.186117 -7.011887 -6.998269 -6.997694 -0.987355 -0.947725 -0.817778 -0.790977 -0.766207 -0.715826 -0.710304 -0.690323 -0.676586 -0.626734 -0.602318 -0.580219 -0.559262 -0.547049 -0.508472 -0.499531 -0.474053 -0.448333 -0.435255 -0.427764 -0.407475 -0.401860 -0.391747 -0.387679 -0.383663 -0.370875 -0.362796 -0.354283 -0.351026 -0.345359 -0.344457 -0.331112 -0.324942 -0.319440 -0.302511 -0.297587 -0.291082 -0.272086 -0.246624 -0.233868 -0.228617 -0.209530 -0.203254 -0.098950 -0.056647 -0.054304 -0.046625 -0.021505 0.002851 0.020239 0.078208 0.082261 0.098081 0.104950 0.108365 0.123080 0.127328 0.133586 0.139792 0.147477 0.153794 0.159850 0.176488 0.184300 0.189653 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22.762640 22.783950 41.502573 41.547639 217.748508 137.016834 29.116762 29.117091 15.955039 15.956272 15.955534 15.953025 15.954606 15.956040 15.955131 15.954616 15.955736 15.954263 15.953166 15.953039 15.954664 15.955851 21.398151 20.479129 20.497299 20.497632 2.582333 2.601254 1.872812 1.561221 2.294249 1.669788 1.590059 1.719396 2.003116 1.500436 1.731719 1.530950 1.560620 1.569683 1.766040 1.422255 1.302647 1.391582 1.425900 1.458362 1.479225 1.312807 1.524235 1.114926 1.539252 1.630467 1.315249 1.530359 1.218177 1.748776 1.538350 1.551836 1.550101 1.622768 1.748138 1.654573 1.750670 2.318339 1.268967 1.281580 1.621214 1.816115 2.259586 1.878981 1.436638 1.576013 1.443795 2.673578 1.877711 1.485893 1.762501 1.471471 1.731300 1.119593 1.353419 1.134131 1.211013 1.242442 1.397648 1.608278 1.304547 1.423453 1.714452 1.460547 1.272174 1.110863 1.052756 1.199453 1.342829 1.217219 1.463492 1.386553 1.534102 1.577229 1.649128 1.343739 1.388250 1.349741 1.661157 1.554987 1.651977 1.765292 1.921177 1.524455 1.900397 1.691072 1.515233 2.093404 1.755427 1.896549 1.837057 1.634653 1.799451 1.915100 1.984227 2.099513 1.974809 1.965761 1.932032 2.194116 2.174950 1.921521 1.874390 1.735605 2.252526 2.168876 1.980588 2.404413 2.462066 1.922050 2.453797 2.307196 2.149804 3.088961 2.516281 2.906984 2.182559 2.438814 2.951831 2.642492 2.586040 2.556586 2.562572 2.763752 2.905002 2.537762 2.569937 2.737607 3.081163 2.485313 2.751539 2.815181 2.961052 2.967827 2.862014 2.716979 2.877246 2.908152 2.763594 3.074882 2.998171 2.981788 2.558372 3.092241 2.910795 2.931069 2.838008 2.748401 2.672352 3.069948 2.871640 2.685552 2.782635 2.897527 2.919036 2.956628 5.163123 5.055396 16.516415 16.578084 16.511871 34.881252 57.411233 57.405997 57.412076 57.408844 57.405560 57.407131 57.404172 57.396969 57.392841 57.396631 57.388130 57.398238 57.383334 57.384513 105.845913 105.843951 561.967729 1.144880016152D+03 PT1899.600S Sun Dec 3 12:19:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.021075 -0.424265 -0.171240 0.344620 0.323020 -0.433969 -0.026425 0.409345 -0.368288 0.139098 -0.416160 -0.836167 -0.368475 -0.367046 -0.235708 -0.239687 -0.218287 0.268623 0.272779 0.230521 0.268688 0.233938 0.232270 0.263002 0.258738 0.238176 0.237827 0.363993 0.00000 -9.97865 -9.93706 -9.92890 -9.92803 -9.92583 -9.92566 -9.92271 -9.92130 -9.91921 -9.91761 -9.91748 -9.89180 -9.18612 -7.01189 -6.99827 -6.99769 -0.98736 -0.94772 -0.81778 -0.79098 -0.76621 -0.71583 -0.71030 -0.69032 -0.67659 -0.62673 -0.60232 -0.58022 -0.55926 -0.54705 -0.50847 -0.49953 -0.47405 -0.44833 -0.43526 -0.42776 -0.40748 -0.40186 -0.39175 -0.38768 -0.38366 -0.37088 -0.36280 -0.35428 -0.35103 -0.34536 -0.34446 -0.33111 -0.32494 -0.31944 -0.30251 -0.29759 -0.29108 -0.27209 -0.24662 -0.23387 -0.22862 -0.20953 -0.20325 -0.09895 -0.05665 -0.05430 -0.04662 -0.02151 0.00285 0.02024 0.07821 0.08226 0.09808 0.10495 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41.54764 217.74851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70710 -18.80926 -18.75352 -9.99249 -9.98335 -9.97865 -9.93706 -9.92890 -9.92803 -9.92583 -9.92566 -9.92271 -9.92130 -9.91921 -9.91761 -9.91748 -9.89180 -9.18612 -7.01189 -6.99827 -6.99769 -0.98736 -0.94772 -0.81778 -0.79098 -0.76621 -0.71583 -0.71030 -0.69032 -0.67659 -0.62673 -0.60232 -0.58022 -0.55926 -0.54705 -0.50847 -0.49953 -0.47405 -0.44833 -0.43526 -0.42776 -0.40748 -0.40186 -0.39175 -0.38768 -0.38366 -0.37088 -0.36280 -0.35428 -0.35103 -0.34536 -0.34446 -0.33111 -0.32494 -0.31944 -0.30251 -0.29759 -0.29108 -0.27209 -0.24662 -0.23387 -0.22862 -0.20953 -0.20325 -0.09895 -0.05665 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0.05217 0.02570 -0.03684 0.04913 0.01631 0.11776 0.28482 0.23142 0.08697 0.23715 -0.05989 0.12133 0.08502 -0.14955 0.01833 -0.00244 -0.13453 0.17753 0.20951 0.00884 0.03478 0.00326 -0.05378 0.05327 -0.15553 -0.00936 -0.02282 0.49128 0.55816 0.46555 0.13035 -0.09183 0.18610 -0.08926 -0.42522 0.07206 1.61586 0.42338 -0.42643 -0.06676 -0.13476 0.34204 -0.33036 -0.25256 0.28220 -0.27354 0.23219 -0.63660 0.42182 0.17899 -0.01702 -0.23320 -0.15583 0.53145 0.32674 -0.18113 0.10571 0.25043 -0.31507 -0.04946 -0.00353 0.06450 0.00738 -0.00920 0.08704 0.30976 0.00353 0.00085 0.00592 -0.00919 -0.00454 -0.02107 -0.02128 -0.01638 -0.00443 0.02275 -0.06288 0.00624 0.03349 -0.00541 0.01664 -0.04937 -0.00567 -0.01820 -0.00805 0.00315 -0.00201 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97484 1.00988 1.08954 0.93018 1.79854 1.79860 1.79023 0.22754 0.22788 0.22830 0.87040 0.86769 0.76388 0.87505 0.89504 0.72347 1.13230 0.85944 0.94859 0.89679 0.99709 1.18220 1.27599 0.23750 0.39937 0.49984 1.13255 0.85913 0.97656 0.87554 1.33556 1.02468 0.99821 0.43651 0.28105 0.29435 1.17433 0.81391 0.75100 0.43418 0.89156 0.89622 0.83105 -0.08401 -0.20808 0.14471 1.17436 0.81399 0.75302 0.39544 0.90436 0.87856 0.80933 -0.15109 -0.05946 0.16205 1.17438 0.81382 0.75159 0.60115 0.92771 0.90285 0.77858 0.12486 0.16400 0.20183 1.17459 0.81370 0.78528 0.41215 0.92502 0.78916 0.76180 0.06933 0.13763 0.14586 1.17434 0.81383 0.75262 0.43030 0.87910 0.82823 0.89909 0.00704 0.13969 -0.31995 1.17440 0.81400 0.75477 0.56109 0.90470 0.91897 0.78124 0.06291 0.18703 0.19652 1.17449 0.81386 0.77486 0.37035 0.77625 0.92703 0.81297 0.00982 0.04308 0.16719 1.17432 0.81411 0.74348 0.54548 0.92956 0.88270 0.82595 0.16318 0.08593 0.22526 1.17417 0.81433 0.72124 0.73629 0.95265 0.87417 0.91247 0.26110 0.16766 0.20400 1.17450 0.81378 0.74179 0.73565 0.86603 0.83029 0.83143 0.12675 0.18590 0.00391 1.17442 0.81400 0.75674 0.55371 0.85724 0.80263 0.94152 0.08708 0.16724 0.19700 1.17438 0.81407 0.75365 0.51943 0.85628 0.80877 0.95005 0.04973 0.14883 0.15237 1.17440 0.81415 0.75467 0.52634 0.87025 0.81194 0.92697 0.11594 0.19069 0.05121 1.17443 0.81415 0.75753 0.53745 0.87987 0.80817 0.91094 0.17199 0.20283 -0.03698 0.51470 0.22845 0.51012 0.21402 0.51280 0.26489 0.50756 0.22556 0.50720 0.25886 0.50771 0.26238 0.51214 0.22364 0.51119 0.22986 0.51462 0.24811 0.51456 0.24794 0.48266 0.15424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.038915 -0.429113 -0.214143 0.355140 0.319448 -0.440790 -0.014503 0.395718 -0.355613 0.130093 -0.389973 -0.818061 -0.310013 -0.351569 -0.227555 -0.236558 -0.220384 0.256853 0.275860 0.222318 0.266881 0.233936 0.229911 0.264214 0.258949 0.237269 0.237498 0.363105 0.00000 5.10339582e-01 9.22971883e-01 -2.18348111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2972 2.3460 -0.5550 2.7375 -80.1139 -105.2850 -108.0775 -16.9459 1.1254 3.0850 17.7116 -7.4596 -10.2521 -16.9459 1.1254 3.0850 43.3916 -13.3599 17.2360 11.4959 -20.9223 11.5382 -18.9661 11.5218 -3.7446 -8.0164 -3699.5644 -933.6754 -991.2008 -281.8400 166.6970 114.6494 117.6162 132.3984 139.6754 -829.7220 -897.6842 -341.0486 52.6650 62.2638 10.1234 0 -1149.6151313 4.176E-9 4.49E-5 13.1681521,-5.5459983,-7.6221538,-12.5988723,0.836707,2.2936111 C01 [X(C14H11Cl1O2)] 0.5103396 0.9229719 -0.2183481 @ 0.000003965 -0.000008064 -0.000015836 0.000063095 0.000029105 -0.000028718 -0.000026262 -0.000169195 0.000164181 0.000014311 0.000003149 -0.000009219 -0.000000545 -0.000029624 0.000022045 -0.000016159 0.000007314 0.000033086 0.000047167 0.000170983 -0.000179916 -0.000069883 0.000054175 -0.000002379 -0.000015212 -0.000022043 0.000007739 -0.000071949 -0.000015918 0.000004933 -0.000007171 0.000022475 -0.000002898 0.000034451 0.000048402 -0.000007866 0.000060319 -0.000050657 -0.000020755 0.000015982 -0.000011587 -0.000016208 -0.000031245 0.000031295 0.000086824 -0.000015196 0.000009445 0.000022540 0.000002304 -0.000008892 -0.000033560 -0.000002276 0.000002107 -0.000003268 0.000015273 0.000001027 -0.000003207 0.000005877 -0.000010015 -0.000000283 -0.000001272 -0.000008773 0.000016834 0.000002882 -0.000004481 -0.000006329 -0.000029606 -0.000007247 0.000001813 0.000005331 -0.000011247 -0.000003015 0.000001901 0.000001363 -0.000019286 0.000004892 -0.000009088 0.000001183 0.000004380 -0.000003763 -0.000020609 0.000004647 -0.000010245 0.000012175 235.6015999999999 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223481 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18090.inp" -scrdir="/scratch/" chk=000223481-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 000223481 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000056 0.042466 0.015499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.734322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.9000221610 200 464 200 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.263330 0.000000 4.209180 6.448370 0.000000 3.394525 4.224907 2.409264 0.000000 4.356904 2.409328 4.873124 2.479808 0.000000 3.404004 3.686604 3.686927 1.420479 1.410573 0.000000 3.255876 5.712791 1.271111 1.488563 3.852189 2.551603 0.000000 2.830076 6.630389 2.395737 2.607617 4.444389 3.036250 1.517569 0.000000 4.360043 3.734494 2.849024 1.421651 2.862393 2.447843 2.500700 3.884441 0.000000 5.115744 1.403387 5.067692 2.821893 1.422993 2.419107 4.309604 5.265713 2.441833 0.000000 5.125035 2.463450 4.242866 2.446773 2.481566 2.812472 3.793273 5.049271 1.401704 1.420322 0.000000 5.066544 2.847167 6.221000 3.872392 1.517063 2.554648 5.105081 5.377146 4.379446 2.562824 3.874363 0.000000 1.830946 6.911339 3.563770 3.318552 4.675607 3.388272 2.609178 1.414682 4.602350 5.631867 5.609349 5.378180 0.000000 4.130379 7.661564 2.952064 3.691983 5.444511 4.061503 2.506629 1.422401 4.916620 6.312834 6.100970 6.263701 2.422410 0.000000 2.768914 8.084463 4.750604 4.662122 5.769963 4.545320 3.897588 2.473285 5.988171 6.862167 6.960697 6.217080 1.409474 2.819909 0.000000 4.634999 8.731587 4.304912 4.930551 6.404287 5.061571 3.824135 2.470081 6.230283 7.427991 7.360219 6.992021 2.806895 1.409161 2.447653 0.000000 4.094912 8.917843 5.048572 5.325253 6.542218 5.260730 4.368918 2.854535 6.683112 7.665801 7.731766 6.966695 2.434257 2.442766 1.412553 1.414435 0.000000 3.193890 4.563267 4.015944 2.178775 2.158137 1.096140 2.776099 2.673370 3.440556 3.411586 3.908571 2.742375 2.826924 3.558661 3.759175 4.328924 4.409040 0.000000 4.821638 4.638453 2.516288 2.169632 3.956511 3.433218 2.677296 4.175796 1.094385 3.443997 2.180761 5.473553 5.005845 5.112695 6.396217 6.478319 7.026847 4.335514 0.000000 6.025545 2.712720 4.910909 3.444248 3.470625 3.910401 4.671946 6.017629 2.172355 2.186487 1.097995 4.748395 6.603625 7.049893 7.977769 8.349283 8.756842 5.006509 2.522552 0.000000 5.957745 2.363525 7.039295 4.652387 2.172949 3.464213 5.994023 6.401352 4.884671 2.661511 4.079724 1.100216 6.419000 7.309969 7.287788 8.078973 8.064608 3.807560 5.963070 4.760051 0.000000 4.594962 3.599683 6.519487 4.225018 2.171364 2.878544 5.322342 5.368538 4.885135 3.285559 4.513040 1.105762 5.079429 6.326912 5.783451 6.903053 6.655199 2.810413 5.958588 5.412812 1.786573 0.000000 5.562625 3.624680 6.411074 4.221158 2.174022 2.871810 5.297420 5.422387 4.885730 3.300225 4.523203 1.105746 5.528554 6.082415 6.228981 6.715754 6.777697 2.787550 5.955661 5.427394 1.786981 1.781047 0.000000 4.988760 7.773918 2.733515 3.835826 5.707243 4.381163 2.650006 2.162743 4.879507 6.428859 6.088027 6.625633 3.408448 1.094957 3.914420 2.181608 3.440483 4.056399 4.950947 6.960284 7.616684 6.856956 6.387464 0.000000 2.863631 8.498745 5.663012 5.393724 6.247340 5.154632 4.778460 3.455528 6.674295 7.359207 7.548920 6.544867 2.172193 3.913329 1.093822 3.444893 2.186165 4.363608 7.122813 8.554982 7.576575 5.941487 6.631111 5.007512 0.000000 5.729319 9.571398 5.001245 5.808387 7.263837 5.950084 4.680147 3.457306 7.065004 8.281340 8.201056 7.809194 3.901607 2.173555 3.441266 1.094748 2.181657 5.217004 7.263724 9.170768 8.886384 7.777930 7.422181 2.514468 4.354155 0.000000 4.940230 9.870736 6.116410 6.398297 7.477854 6.248858 5.463893 3.949645 7.766550 8.657213 8.787826 7.766598 3.425737 3.438987 2.172168 2.184952 1.095139 5.333669 8.121086 9.823480 8.860858 7.380511 7.519881 4.352760 2.513949 2.522508 0.000000 6.855598 0.989479 6.729602 4.686673 3.252406 4.401808 6.148540 7.213980 3.907997 1.985479 2.515531 3.833765 7.565227 8.257727 8.804070 9.403521 9.646403 5.362927 4.643851 2.337591 3.322778 4.562797 4.588433 8.297303 9.239528 10.239221 10.632377 0.000000 C14H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,16,17,14,15,9,11,6,5,4,8,13,10,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s7;s4;s2s5;s9s10;s5;s1s8;s8;s13;s14;s15s16;s6;s9;s11;s12;s12;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7583381 0.2562602 0.2347381 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= 8256 NPrTT= 42005 LenC2= 7404 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.31135939235 -1148.78437259944 0.526986792905 -1149.30630548048 -0.521932881041 -1149.59022101808 -0.283915537600 -1149.59605485946 -0.005833841380 -1149.61374271809 -0.017687858629 -1149.61513917671 -0.001396458622 -1149.61524621827 -0.000107041557 -1149.61527903103 -0.000032812763 -1149.61528106149 -0.000002030462 -1149.61518950381 0.000091557684 -1149.61518890076 0.000000603056 -1149.61518986286 -0.000000962107 -1149.61518995827 -0.000000095403 -1149.61519004977 -0.000000091508 -1149.61519005376 -0.000000003983 -1149.61519005398 -0.000000000227 -1149.61519005400 -0.000000000016 -1149.61519005403 -0.000000000026 -1149.61519005 19 1.144879605002e+03 -5.131855761151e+03 1.621460943934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 5.93D+02 1.62D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.35D+02 2.74D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 5.28D-01 8.20D-02. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 3.69D-04 1.58D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 8.14D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 7.25D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 2.55D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.348 0.898 157.983 25.465 2.596 115.528 440.313 -22.975 352.160 58.677 6.378 215.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.100S Sun Dec 3 12:27:02 2017 -100.70712 -18.80926 -18.75352 -9.99249 -9.98336 -9.97866 -9.93706 -9.92891 -9.92803 -9.92584 -9.92567 -9.92271 -9.92131 -9.91922 -9.91761 -9.91748 -9.89180 -9.18613 -7.01190 -6.99829 -6.99771 -0.98736 -0.94773 -0.81779 -0.79098 -0.76622 -0.71583 -0.71030 -0.69032 -0.67658 -0.62674 -0.60232 -0.58022 -0.55926 -0.54705 -0.50848 -0.49954 -0.47406 -0.44834 -0.43526 -0.42777 -0.40747 -0.40186 -0.39174 -0.38768 -0.38366 -0.37088 -0.36280 -0.35429 -0.35103 -0.34536 -0.34446 -0.33111 -0.32494 -0.31944 -0.30251 -0.29759 -0.29109 -0.27210 -0.24662 -0.23386 -0.22862 -0.20953 -0.20326 -0.09895 -0.05664 -0.05430 -0.04663 -0.02152 0.00285 0.02023 0.07821 0.08224 0.09808 0.10494 0.10834 0.12309 0.12733 0.13359 0.13979 0.14747 0.15379 0.15984 0.17648 0.18430 0.18965 0.19047 0.21261 0.21415 0.22185 0.22329 0.24626 0.24824 0.25465 0.25999 0.26372 0.27883 0.28329 0.28622 0.29996 0.30267 0.31926 0.32772 0.33194 0.33864 0.34891 0.35562 0.35782 0.36073 0.36720 0.37343 0.38082 0.38583 0.39081 0.39737 0.40347 0.40684 0.41975 0.42266 0.42552 0.43307 0.44900 0.46174 0.47261 0.48014 0.49615 0.50514 0.51515 0.52270 0.53983 0.55112 0.56663 0.57845 0.59443 0.60457 0.61348 0.61968 0.65074 0.66436 0.67745 0.69937 0.70519 0.72645 0.72844 0.74519 0.75657 0.78022 0.81382 0.84200 0.85677 0.87256 0.88515 0.89856 0.90956 0.91631 0.93567 0.95110 0.96305 0.97092 1.00027 1.02802 1.03462 1.05552 1.07039 1.08889 1.10638 1.12264 1.13422 1.16516 1.19357 1.21855 1.22214 1.27155 1.28885 1.35925 1.43865 1.45236 1.67571 1.70560 5.89689 5.90955 5.94220 8.84131 22.24597 22.39030 22.51023 22.53394 22.55530 22.56716 22.60918 22.63552 22.65174 22.65562 22.68017 22.71436 22.76264 22.78395 41.50258 41.54763 217.74849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.038855 -0.429132 -0.214098 0.355270 0.319394 -0.440970 -0.014654 0.395930 -0.355503 0.130206 -0.390062 -0.818053 -0.310300 -0.351631 -0.227531 -0.236593 -0.220340 0.256917 0.275851 0.222346 0.266878 0.233945 0.229912 0.264249 0.258945 0.237299 0.237471 0.363111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C C C C C C -0.038855 -0.066021 -0.214098 0.355270 0.319394 -0.184053 -0.014654 0.395930 -0.079652 0.130206 -0.167716 -0.087318 -0.310300 -0.087382 0.031414 0.000706 0.017131 0.00000 4.69448519e-01 -7.40490500e-01 -6.25643661e-01 2.38347537e+02 8.98297931e-01 1.57983278e+02 2.54654575e+01 2.59612843e+00 1.15528149e+02 -97.6103 -2.1578 0.0012 0.0014 0.0017 5.0402 13.7768 30.9810 40.3541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -97.6049 30.7550 39.9342 62.1600 99.0540 127.9443 136.6644 197.5280 208.0130 252.4082 283.5733 299.7628 314.2318 371.1083 388.9474 400.6779 408.6254 440.1878 442.6602 469.0425 540.0542 545.1524 580.0781 616.9924 650.4125 686.2767 711.0422 732.6088 749.0821 754.1641 778.3301 823.7249 861.2596 872.7129 924.3871 948.9872 957.4338 966.2010 989.6742 1005.9284 1019.0291 1043.1181 1049.9722 1084.9722 1122.5454 1149.0460 1161.0884 1173.2475 1208.9006 1247.8615 1259.1164 1287.0904 1313.1952 1366.5984 1396.1427 1398.3032 1412.6402 1418.4017 1453.7121 1472.5523 1482.9849 1496.5612 1538.8352 1568.9607 1599.2565 1605.3042 1613.1807 2986.9910 3061.6496 3114.4791 3118.5474 3136.0361 3138.8436 3150.8373 3164.2538 3164.4530 3175.8703 3581.5190 1.0197 8.3531 4.4462 5.3653 7.8410 5.7219 6.9427 3.9090 5.3430 6.4889 5.7518 3.5762 5.1850 6.9038 1.1652 7.1967 4.9910 3.0296 3.9756 4.1106 4.3714 4.5818 4.2820 6.8548 6.7487 4.4288 5.3803 3.7485 4.7158 1.8305 2.0966 1.5999 5.0595 1.4989 1.3884 2.1805 1.7940 1.3942 1.3421 1.7170 5.9293 2.1345 1.5122 1.9133 1.7541 2.0286 1.1498 1.0593 2.1230 2.1991 1.8281 1.8376 2.1588 8.6414 1.6805 2.5574 4.1053 2.2512 2.4474 1.1348 1.0469 3.0407 10.1733 6.2450 6.7880 6.5217 6.6131 1.0389 1.0978 1.0899 1.0969 1.0912 1.0857 1.0904 1.0952 1.0949 1.1005 1.0660 0.0057 0.0047 0.0042 0.0122 0.0453 0.0552 0.0764 0.0899 0.1362 0.2436 0.2725 0.1893 0.3016 0.5602 0.1039 0.6807 0.4910 0.3459 0.4590 0.5328 0.7512 0.8023 0.8489 1.5375 1.6821 1.2290 1.6027 1.1854 1.5591 0.6134 0.7483 0.6396 2.2112 0.6726 0.6990 1.1570 0.9689 0.7668 0.7745 1.0237 3.6277 1.3684 0.9822 1.3270 1.3023 1.5781 0.9133 0.8591 1.8280 2.0175 1.7076 1.7935 2.1934 9.5085 1.9299 2.9462 4.8268 2.6684 3.0472 1.4498 1.3566 4.0125 14.1938 9.0574 10.2289 9.9020 10.1395 5.4614 6.0630 6.2288 6.2850 6.3230 6.3023 6.3783 6.4607 6.4599 6.5398 8.0561 0.0397 3.1061 1.1640 0.7879 2.3187 0.2110 0.9787 3.5803 2.2263 0.3275 4.4770 12.8827 5.2185 1.1289 133.7134 2.9847 7.9388 1.5319 1.3236 15.3954 3.5267 13.5884 0.4994 36.8902 6.2812 19.8149 3.4415 5.8121 7.3184 73.9680 30.8730 35.6373 4.9672 0.5089 7.3184 38.6214 21.8802 6.6725 1.3297 2.9577 40.9070 2.4781 7.0175 265.9364 1.9448 3.9244 18.3955 0.8957 10.3369 18.2393 74.5958 299.4352 140.8420 3.4582 28.2982 15.3292 2.3465 42.9130 11.9755 12.7643 16.3652 5.4710 232.5440 26.9254 50.8921 4.1057 101.4523 23.0341 17.2394 17.9253 6.9560 5.7722 1.4265 5.9760 10.7785 3.5088 17.1599 63.6460 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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