Gaussian 09 GINC-KIMIK2109 CBGUSER 000152291 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.6348999999999 0 1 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8380.inp" -scrdir="/scratch/" chk=000152291.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000152291 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 35 12 12 12 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 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 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 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 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 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 16 3 4 7 5 8 6 9 6 12 13 10 14 11 16 15 19 11 20 21 17 22 18 23 15 24 25 26 27 18 28 29 1.7788 1.3879 1.3879 1.3932 1.4563 1.3825 1.4563 1.3824 1.4248 1.3818 1.3818 1.4086 1.4085 1.4063 1.4891 1.4063 1.0849 1.4117 1.087 1.0884 1.398 1.0793 1.3979 1.0843 1.4117 1.0871 1.0875 1.0897 1.0965 1.4085 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 11 4 4 15 7 7 11 8 8 10 5 5 17 6 6 18 7 7 15 9 9 14 1 1 1 8 8 26 12 12 18 13 13 17 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 4 7 7 5 8 8 6 9 9 6 12 12 5 13 13 10 14 14 11 16 16 15 19 19 11 20 20 10 21 21 17 22 22 18 23 23 15 24 24 14 25 25 8 26 27 26 27 27 18 28 28 17 29 29 110.346 124.8326 124.8215 107.7867 119.1361 133.0773 107.777 119.1457 133.0774 107.0399 131.7998 121.1604 107.0506 131.7999 121.1495 115.8277 115.831 128.3413 118.3916 122.7156 118.8928 118.3871 121.5176 120.0953 120.2525 120.3793 119.3682 121.5596 120.1754 118.2648 117.6976 124.2187 118.0702 117.7006 121.7956 120.5038 120.2555 120.3791 119.3654 121.5593 119.2863 119.1544 110.7691 110.9262 106.22 114.153 109.7451 104.5477 121.1414 119.5849 119.273 121.1505 119.5456 119.3039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 12 12 3 3 6 6 4 4 5 5 2 2 14 14 2 2 10 10 3 3 16 16 3 3 3 11 11 11 4 4 19 19 7 7 20 20 5 5 22 22 6 6 23 23 7 7 24 24 12 12 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 16 16 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 5 8 5 8 6 9 6 9 10 14 10 14 6 12 6 12 11 16 11 16 5 13 5 13 15 19 15 19 4 13 4 13 17 22 17 22 18 23 18 23 11 20 11 20 15 24 15 24 10 21 10 21 1 26 27 1 26 27 14 25 14 25 8 21 8 21 18 28 18 28 17 29 17 29 9 25 9 25 13 29 13 29 -0.0035 -179.9911 179.9968 0.0092 -0.0024 -179.9971 179.9973 0.0027 -0.0052 180.0 179.9952 0.0003 0.008 179.9991 179.9932 -0.0158 -0.0114 -179.9776 -179.9952 0.0386 0.0074 179.9943 -179.999 -0.0121 -0.0016 -179.9976 -179.9946 0.0094 -0.0093 -179.9979 179.9985 0.0099 -179.9976 -1.3631 -0.0076 178.6269 -179.9955 0.0303 -0.0102 -179.9843 0.0038 179.9721 179.9979 -0.0338 -0.0042 -179.9997 -179.9983 0.0062 0.0105 -179.8696 179.978 0.0979 89.9706 -36.0944 -153.0591 -89.9954 143.9396 26.9749 -0.0023 -179.9981 179.9938 -0.002 -0.0068 179.8756 -179.9754 -0.093 0.0063 179.6979 -178.7141 0.9775 0.0089 -179.9211 179.9834 0.0534 0.0053 -179.9988 -179.9991 -0.0033 -0.0072 179.923 -179.6997 0.2305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8284 LenP2D= 27850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.92D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.01645 0.01698 0.01721 0.01884 0.01912 0.01953 0.01955 0.01965 0.01974 0.01978 0.01985 0.01994 0.02031 0.02043 0.02067 0.02081 0.02112 0.02147 0.02188 0.02211 0.02227 0.02231 0.02260 0.05153 0.07564 0.12669 0.14796 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16014 0.16022 0.16114 0.17895 0.21998 0.22087 0.22152 0.22571 0.22834 0.23464 0.24194 0.24631 0.24892 0.25000 0.25015 0.26073 0.33038 0.33981 0.34158 0.34924 0.35018 0.35110 0.35153 0.35154 0.35157 0.35244 0.35352 0.35430 0.35548 0.36402 0.37967 0.39718 0.40853 0.41409 0.42013 0.42679 0.42866 0.43269 0.44226 0.45135 0.45677 0.45796 0.46528 0.47741 0.48007 0.48174 0.54010 RFO step: Lambda=-3.25190113D-07. 1 2 0.00099834 0.00000053 0.00000182 0.00000177 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 R30 R31 R32 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 A47 A48 A49 A50 A51 A52 A53 A54 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.64144 2.70886 2.70650 2.67793 2.80901 2.66123 2.80045 2.64224 2.73207 2.66341 2.65700 2.71646 2.71721 2.72952 2.82820 2.71797 2.07015 2.64669 2.07110 2.07278 2.67994 2.06664 2.68028 2.07022 2.65350 2.07141 2.07090 2.07633 2.07637 2.67472 2.07005 2.07036 1.94343 2.17710 2.16260 1.85351 2.06171 2.36791 1.85511 2.06852 2.35954 1.88393 2.30637 2.09266 1.88843 2.28913 2.10550 2.02881 2.03519 2.21918 2.05712 2.15174 2.07372 2.07193 2.12787 2.08339 2.08988 2.09623 2.09705 2.15122 2.05203 2.07993 2.07781 2.11754 2.08727 2.07568 2.11097 2.09652 2.09264 2.09363 2.09691 2.13547 2.06777 2.07994 1.95660 1.80816 1.80603 1.98012 1.96794 1.93099 2.10958 2.08604 2.08750 2.10482 2.09012 2.08818 0.02362 -3.10814 -3.12901 0.02241 -0.01228 3.13403 3.14024 0.00337 0.00397 -3.13572 3.13318 -0.00651 -0.02576 3.09228 3.10343 -0.06171 -0.03478 3.06899 3.12031 -0.05910 -0.00452 -3.12898 3.13119 0.00673 0.00172 -3.14096 -3.13344 0.00705 0.01878 -3.13780 -3.10267 0.02393 -3.14122 -0.03571 -0.02547 3.08004 3.11725 -0.01878 -0.00542 -3.14145 -0.01644 3.13320 3.12302 -0.01052 0.00461 -3.13784 -3.13484 0.00590 0.02364 -3.12315 -3.08188 0.05452 1.41760 -0.62316 -2.83568 -1.76215 2.48027 0.26776 -0.00346 3.13893 3.13920 -0.00160 0.00303 -3.13329 3.13657 0.00025 0.00930 3.13896 -3.09685 0.03282 -0.01099 -3.14049 3.12509 -0.00442 0.00016 3.14095 -3.14058 0.00022 0.00923 3.13875 -3.12042 0.00910 0.00005 -0.00001 0.00000 0.00018 0.00007 0.00006 0.00004 0.00010 0.00013 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00010 0.00002 0.00001 0.00008 0.00003 0.00005 0.00002 0.00007 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00005 0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00005 -0.00001 0.00005 0.00005 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00000 0.00000 -0.00013 -0.00021 -0.00020 0.00004 -0.00008 0.00007 -0.00006 0.00006 0.00006 -0.00004 0.00000 -0.00014 -0.00007 -0.00011 0.00004 -0.00008 -0.00001 0.00021 0.00000 -0.00005 0.00002 -0.00005 -0.00002 -0.00004 0.00014 -0.00001 -0.00003 0.00001 0.00011 0.00006 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00010 0.00008 -0.00018 0.00011 0.00004 -0.00015 -0.00006 0.00000 0.00007 -0.00009 0.00007 0.00002 -0.00004 -0.00002 0.00006 -0.00005 0.00017 -0.00011 -0.00001 -0.00005 0.00005 0.00004 0.00006 -0.00010 -0.00004 0.00031 -0.00026 -0.00010 0.00023 -0.00013 -0.00007 0.00010 -0.00003 0.00002 0.00011 -0.00012 -0.00005 0.00014 -0.00008 0.00004 0.00020 0.00004 0.00025 -0.00002 -0.00055 0.00005 0.00007 -0.00012 0.00003 0.00004 -0.00007 -0.00018 -0.00014 -0.00033 -0.00028 0.00016 -0.00007 0.00030 0.00007 0.00003 0.00009 -0.00014 -0.00007 0.00014 0.00058 0.00008 0.00052 0.00033 0.00075 0.00039 0.00082 -0.00006 -0.00018 0.00022 0.00011 -0.00002 0.00007 -0.00033 -0.00025 -0.00005 0.00005 -0.00042 -0.00032 -0.00022 -0.00003 0.00026 0.00045 0.00029 0.00021 0.00016 0.00008 0.00016 0.00009 0.00009 0.00002 0.00002 0.00002 0.00009 0.00009 -0.00016 -0.00009 -0.00057 -0.00050 0.00052 0.00006 0.00058 0.00095 0.00049 0.00101 -0.00003 -0.00003 -0.00011 -0.00011 -0.00010 -0.00017 -0.00003 -0.00010 -0.00005 0.00006 -0.00024 -0.00013 0.00005 -0.00003 0.00013 0.00005 0.00003 0.00003 0.00003 0.00003 -0.00011 -0.00003 -0.00022 -0.00014 0.00054 0.00007 0.00010 0.00037 0.00023 0.00008 0.00013 0.00014 0.00030 -0.00001 0.00004 0.00002 0.00003 0.00004 -0.00014 -0.00003 0.00003 0.00007 0.00004 0.00006 0.00014 0.00011 0.00011 0.00007 0.00004 0.00004 0.00006 0.00003 -0.00008 0.00000 0.00004 0.00004 0.00010 0.00002 -0.00011 -0.00002 0.00008 -0.00007 -0.00003 0.00015 -0.00012 -0.00005 0.00017 -0.00012 0.00002 0.00001 -0.00002 -0.00013 -0.00010 0.00023 -0.00015 -0.00003 0.00016 -0.00012 -0.00009 0.00021 0.00002 0.00021 -0.00023 0.00017 0.00003 -0.00020 0.00011 0.00006 -0.00019 0.00008 -0.00005 -0.00003 0.00011 0.00008 -0.00019 0.00007 0.00016 -0.00023 -0.00033 -0.00039 0.00025 0.00019 0.00015 0.00009 -0.00001 0.00004 -0.00003 -0.00005 0.00009 -0.00004 -0.00060 -0.00050 -0.00029 -0.00019 0.00028 0.00015 -0.00002 -0.00016 -0.00023 -0.00020 0.00011 0.00014 0.00069 0.00027 0.00056 0.00014 0.00058 0.00011 0.00072 0.00025 0.00016 -0.00016 0.00033 0.00001 0.00000 0.00013 -0.00019 -0.00005 -0.00053 -0.00025 -0.00017 0.00010 0.00054 0.00025 0.00009 -0.00020 0.00017 0.00023 -0.00018 -0.00012 0.00024 -0.00029 0.00021 -0.00033 0.00003 -0.00004 0.00006 -0.00001 -0.00058 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-0.00078 -0.00063 -0.00062 -0.00047 0.00044 0.00007 0.00028 -0.00009 -0.00020 -0.00011 -0.00002 0.00007 0.00082 0.00084 0.00064 0.00066 0.00091 0.00086 0.00111 0.00107 0.00010 -0.00033 0.00055 0.00012 -0.00002 0.00020 -0.00052 -0.00030 -0.00057 -0.00019 -0.00059 -0.00022 0.00032 0.00023 0.00035 0.00025 0.00046 0.00043 -0.00002 -0.00004 0.00041 -0.00020 0.00030 -0.00031 0.00005 -0.00002 0.00016 0.00008 -0.00074 -0.00022 -0.00070 -0.00018 0.00071 0.00084 0.00097 0.00065 0.00079 0.00092 0.00014 0.00027 -0.00007 0.00006 0.00005 -0.00047 0.00066 0.00014 -0.00025 -0.00011 -0.00017 -0.00003 0.00012 -0.00007 0.00014 -0.00005 -0.00016 -0.00029 -0.00009 -0.00021 0.00002 0.00021 -0.00013 0.00006 3.64185 2.70872 2.70639 2.67835 2.80917 2.66138 2.80052 2.64244 2.73242 2.66336 2.65703 2.71634 2.71716 2.72944 2.82809 2.71787 2.07017 2.64696 2.07114 2.07279 2.68009 2.06670 2.68037 2.07026 2.65369 2.07144 2.07093 2.07637 2.07641 2.67477 2.07007 2.07040 1.94348 2.17714 2.16251 1.85359 2.06187 2.36766 1.85519 2.06871 2.35927 1.88381 2.30654 2.09261 1.88835 2.28921 2.10551 2.02864 2.03507 2.21947 2.05693 2.15188 2.07378 2.07180 2.12773 2.08366 2.08994 2.09649 2.09672 2.15134 2.05237 2.07947 2.07783 2.11784 2.08696 2.07569 2.11101 2.09647 2.09277 2.09382 2.09660 2.13549 2.06807 2.07962 1.95631 1.80798 1.80632 1.98056 1.96808 1.93054 2.10962 2.08615 2.08735 2.10481 2.09024 2.08807 0.02284 -3.10878 -3.12963 0.02194 -0.01184 3.13411 3.14052 0.00328 0.00377 -3.13583 3.13316 -0.00644 -0.02494 3.09313 3.10407 -0.06105 -0.03387 3.06986 3.12142 -0.05803 -0.00442 -3.12931 3.13175 0.00686 0.00170 -3.14077 -3.13396 0.00675 0.01821 -3.13800 -3.10327 0.02371 -3.14090 -0.03549 -0.02512 3.08029 3.11771 -0.01834 -0.00544 -3.14149 -0.01603 3.13300 3.12332 -0.01083 0.00466 -3.13786 -3.13469 0.00598 0.02290 -3.12337 -3.08257 0.05434 1.41831 -0.62232 -2.83471 -1.76149 2.48106 0.26867 -0.00331 3.13920 3.13913 -0.00154 0.00308 -3.13376 3.13723 0.00039 0.00905 3.13885 -3.09701 0.03279 -0.01087 -3.14056 3.12523 -0.00447 0.00000 3.14067 -3.14066 0.00000 0.00925 3.13896 -3.12054 0.00917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000031 0.005197 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.330041e-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 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 16 3 4 7 5 8 6 9 6 12 13 10 14 11 16 15 19 11 20 21 17 22 18 23 15 24 25 26 27 18 28 29 1.927 1.4335 1.4322 1.4171 1.4865 1.4083 1.4819 1.3982 1.4458 1.4094 1.406 1.4375 1.4379 1.4444 1.4966 1.4383 1.0955 1.4006 1.096 1.0969 1.4182 1.0936 1.4183 1.0955 1.4042 1.0961 1.0959 1.0987 1.0988 1.4154 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 10 3 3 11 4 4 15 7 7 11 8 8 10 5 5 17 6 6 18 7 7 15 9 9 14 1 1 1 8 8 26 12 12 18 13 13 17 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 4 7 7 5 8 8 6 9 9 6 12 12 5 13 13 10 14 14 11 16 16 15 19 19 11 20 20 10 21 21 17 22 22 18 23 23 15 24 24 14 25 25 8 26 27 26 27 27 18 28 28 17 29 29 111.3501 124.7385 123.9081 106.1983 118.1274 135.671 106.2901 118.5176 135.1915 107.9412 132.1453 119.9006 108.199 131.1575 120.6365 116.2425 116.6076 127.1499 117.8643 123.2856 118.8156 118.7127 121.9178 119.3694 119.7412 120.1049 120.1523 123.2556 117.5724 119.1713 119.05 121.3262 119.5918 118.9279 120.9496 120.1217 119.8996 119.9562 120.1442 122.3534 118.4748 119.1719 112.1052 103.6002 103.4777 113.4523 112.7547 110.6375 120.8699 119.5214 119.6052 120.5973 119.755 119.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 12 12 3 3 6 6 4 4 5 5 2 2 14 14 2 2 10 10 3 3 16 16 3 3 3 11 11 11 4 4 19 19 7 7 20 20 5 5 22 22 6 6 23 23 7 7 24 24 12 12 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 16 16 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 5 8 5 8 6 9 6 9 10 14 10 14 6 12 6 12 11 16 11 16 5 13 5 13 15 19 15 19 4 13 4 13 17 22 17 22 18 23 18 23 11 20 11 20 15 24 15 24 10 21 10 21 1 26 27 1 26 27 14 25 14 25 8 21 8 21 18 28 18 28 17 29 17 29 9 25 9 25 13 29 13 1.3535 -178.0835 -179.2788 1.2841 -0.7034 179.5669 179.9227 0.193 0.2275 -179.6635 179.5178 -0.3732 -1.476 177.1749 177.8135 -3.5356 -1.9929 175.8403 178.7807 -3.386 -0.2589 -179.2772 179.4041 0.3858 0.0988 -179.964 -179.5331 0.4041 1.0761 -179.7829 -177.77 1.371 -179.9787 -2.0462 -1.4594 176.4732 178.6054 -1.0757 -0.3107 -179.9918 -0.9418 179.5193 178.9359 -0.6029 0.2642 -179.7848 -179.6131 0.3378 1.3543 -178.9434 -176.5784 3.1238 81.2226 -35.7045 -162.4725 -100.9636 142.1092 15.3413 -0.198 179.8474 179.8632 -0.0915 0.1736 -179.5242 179.7122 0.0144 0.5328 179.8492 -177.4362 1.8802 -0.6295 -179.937 179.0544 -0.2532 0.0091 179.9634 -179.9418 0.0126 0.5291 179.8374 -178.7868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.6348999999999 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690744 0.000000 3.512451 1.387854 0.000000 5.607748 1.387949 2.278602 0.000000 3.961443 2.298237 1.456337 2.316873 0.000000 5.257518 2.298175 2.316709 1.456342 1.424819 0.000000 5.246599 1.393223 2.464968 2.464928 3.648501 3.648405 0.000000 2.694448 2.388686 1.382499 3.572717 2.604311 3.683536 2.857470 0.000000 6.870486 2.388796 3.572664 1.382394 3.683581 2.604222 2.857487 4.762991 0.000000 4.708145 2.373833 2.802560 3.692134 4.228621 4.636087 1.408568 2.459419 4.257500 0.000000 3.481111 2.727015 2.395372 4.105395 3.817218 4.639155 2.445554 1.406276 5.021448 1.411733 0.000000 3.840925 3.657475 2.590891 3.635630 1.381764 2.444749 4.970082 3.321609 4.962803 5.376804 4.697017 0.000000 6.220273 3.657480 3.635480 2.590938 2.444657 1.381809 4.970049 4.962771 3.321578 6.012317 5.999021 2.854566 0.000000 6.590189 2.373814 3.692074 2.802420 4.636105 4.228465 1.408495 4.257409 2.459422 2.535627 3.789900 6.012282 5.376731 0.000000 7.282290 2.727073 4.105341 2.395243 4.639201 3.817112 2.445518 5.021401 1.406296 3.789931 4.878671 5.999037 4.696994 1.411722 0.000000 1.778771 3.778086 2.520737 4.796751 3.187594 4.535929 4.345803 1.489119 6.085279 3.806544 2.493737 3.280890 5.623906 5.746517 6.471260 0.000000 5.068432 4.617983 3.796314 4.197869 2.378944 2.768871 5.998683 4.688367 5.356221 6.595041 6.037850 1.397992 2.444357 6.860399 6.582315 4.658789 0.000000 6.123725 4.617891 4.197672 3.796290 2.768699 2.378930 5.998573 5.356155 4.688236 6.860363 6.582244 2.444339 1.397887 6.594872 6.037726 5.656700 1.408481 0.000000 7.690192 3.385363 4.436359 2.157829 4.252451 2.947496 3.942291 5.708285 1.084947 5.342170 6.070858 5.392236 3.202005 3.437776 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74382 1.22405 0.97387 1.01183 1.08186 0.92443 1.80200 1.80036 1.78620 0.22755 0.22782 0.22857 0.91205 0.88972 0.71448 0.94151 0.92230 0.59132 1.17415 0.81350 0.75123 0.41236 0.95055 0.94081 0.80689 0.02279 0.37010 0.22703 1.17424 0.81355 0.75675 0.39766 0.92641 0.94747 0.78415 -0.08372 -0.06216 0.20323 1.17426 0.81363 0.75828 0.36295 0.92504 0.94774 0.78177 -0.17993 -0.11901 0.20188 1.17427 0.81365 0.75368 0.41696 0.93232 0.91851 0.79282 -0.09626 -0.12320 0.20711 1.17428 0.81368 0.75442 0.40775 0.92490 0.92744 0.78856 -0.11018 -0.14777 0.21520 1.17425 0.81377 0.76002 0.37530 0.94335 0.93714 0.77982 -0.35537 -0.18216 0.18655 1.17431 0.81381 0.75508 0.35441 0.91919 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0.24634 0.52016 0.24749 0.9289 -1.0938 -1.5000 2.0758 -95.8672 -100.8587 -116.8158 2.0902 1.6610 -8.0531 8.6467 3.6552 -12.3019 2.0902 1.6610 -8.0531 29.0241 -127.9406 -20.5949 20.4295 -34.5234 -8.8034 7.0312 -23.2989 -27.0796 3.7298 -2557.0402 -2972.0312 -257.2153 85.3933 28.6103 127.2108 -183.4564 14.4646 -65.7703 -913.4495 -586.2092 -576.6550 -44.8694 18.8768 18.0330 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 0 239.6348999999999 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856134 0.000000 3.591601 1.433467 0.000000 5.777272 1.432217 2.366633 0.000000 3.979283 2.335216 1.486465 2.371626 0.000000 5.328469 2.331968 2.371448 1.481934 1.445750 0.000000 5.485502 1.417099 2.525484 2.514733 3.710862 3.703215 0.000000 2.850187 2.437496 1.408262 3.673057 2.680982 3.768847 2.906034 0.000000 7.071545 2.432773 3.666777 1.398212 3.757937 2.662938 2.890789 4.859012 0.000000 4.985882 2.424047 2.871714 3.777883 4.318457 4.722425 1.437488 2.503311 4.321844 0.000000 3.763346 2.759509 2.443536 4.185525 3.906803 4.721607 2.454687 1.444398 5.080919 1.400566 0.000000 3.773538 3.725747 2.647195 3.705468 1.409415 2.471473 5.067419 3.440695 5.052451 5.508212 4.840670 0.000000 6.261611 3.716369 3.708126 2.629760 2.477668 1.406023 5.049228 5.069669 3.400062 6.122923 6.106662 2.865006 0.000000 6.864579 2.429174 3.788352 2.861729 4.726974 4.307182 1.437883 4.337413 2.490366 2.574945 3.818776 6.132468 5.477882 0.000000 7.521473 2.772977 4.199162 2.440482 4.726037 3.896140 2.460105 5.101312 1.438290 3.823555 4.906794 6.108270 4.802613 1.404173 0.000000 1.926968 3.841826 2.556649 4.920955 3.300480 4.656343 4.399280 1.496617 6.205367 3.842454 2.531798 3.457330 5.770601 5.831806 6.566330 0.000000 5.007881 4.707548 3.881542 4.279392 2.436951 2.818947 6.114013 4.828180 5.461702 6.745018 6.198498 1.418161 2.461445 6.996659 6.711507 4.855584 0.000000 6.119219 4.706066 4.291216 3.868352 2.828837 2.432662 6.108688 5.493543 4.790668 7.003955 6.729988 2.464619 1.418344 6.725113 6.167029 5.842716 1.415398 0.000000 7.896662 3.445358 4.551070 2.185110 4.350873 3.030950 3.985591 5.827142 1.095478 5.417311 6.148510 5.501985 3.308000 3.466956 2.194136 7.105009 5.641652 4.722026 0.000000 5.792293 3.428805 3.967356 4.698521 5.412353 5.755652 2.201816 3.488722 5.024912 1.095980 2.169057 6.600577 7.145159 2.862428 4.248569 4.700198 7.840482 8.074861 6.105275 0.000000 3.817625 3.856340 3.424844 5.281350 4.831344 5.760863 3.446656 2.180842 6.162425 2.159237 1.096869 5.601540 7.127575 4.724031 5.905024 2.695573 7.001246 7.657678 7.236150 2.485736 0.000000 2.998693 4.287790 2.980394 4.557343 2.187510 3.473287 5.503391 3.321574 5.942898 5.673074 4.763264 1.093621 3.957732 6.713245 6.875278 2.876719 2.176911 3.448890 6.487006 6.732719 5.341959 0.000000 7.286910 4.265533 4.552196 2.950067 3.477205 2.182058 5.464756 5.950742 3.259696 6.684101 6.857765 3.960443 1.095515 5.617193 4.696066 6.771931 3.452413 2.184350 2.818841 7.641408 7.917018 5.052938 0.000000 7.550893 3.431881 4.708195 3.957631 5.760490 5.401268 2.200698 5.038280 3.478522 2.860065 4.242160 7.156917 6.570156 1.096141 2.172350 6.508627 8.069396 7.821039 4.360533 2.712833 4.977123 7.674758 6.675419 0.000000 8.593686 3.868836 5.294053 3.424080 5.764364 4.821106 3.450271 6.181476 2.184620 4.726778 5.903213 7.126147 5.560503 2.161653 1.095871 7.653361 7.634338 6.964065 2.498049 4.981615 6.859181 7.931030 5.269646 2.488808 0.000000 2.432318 4.167827 2.793090 5.024596 3.097716 4.497505 4.951195 2.180825 6.368511 4.605438 3.398299 2.931428 5.441775 6.339177 6.910829 1.098746 4.239041 5.325242 7.170637 5.524746 3.659567 2.249638 6.484052 7.106577 8.000773 0.000000 2.430524 4.591349 3.456540 5.791068 4.349535 5.663891 4.883518 2.172384 7.003613 4.036871 2.647242 4.522138 6.816474 6.309664 7.201349 1.098770 5.905011 6.909021 7.956507 4.700764 2.365067 3.879752 7.799326 6.845655 8.263524 1.807083 0.000000 5.307493 5.744050 4.805204 5.373099 3.428896 3.914230 7.136625 5.589819 6.552658 7.674828 7.007373 2.177632 3.449197 8.068203 7.806302 5.360544 1.095421 2.176055 6.698230 8.769195 7.721101 2.498173 4.350301 9.133633 8.727547 4.638908 6.357240 0.000000 7.072730 5.741960 5.385171 4.791603 3.924332 3.426527 7.128621 6.585414 5.549310 8.073871 7.825070 3.451865 2.180461 7.649832 6.968670 6.882834 2.176615 1.095589 5.295709 9.136938 8.752126 4.344442 2.511853 8.744049 7.674631 6.312139 7.944494 2.498466 0.000000 0.4710449 0.3894619 0.2216605 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8241 LenP2D= 27534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.72D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1113.28368063374 -1113.36967081754 -0.085990183796 -1113.48042571555 -0.110754898016 -1113.47675671995 0.003668995608 -1113.49917252143 -0.022415801480 -1113.50323200594 -0.004059484519 -1113.50330702688 -0.000075020936 -1113.50332719209 -0.000020165212 -1113.50332863396 -0.000001441867 -1113.50345394666 -0.000125312703 -1113.50345420660 -0.000000259938 -1113.50345408933 0.000000117271 -1113.50345435652 -0.000000267187 -1113.50345436817 -0.000000011649 -1113.50345436870 -0.000000000538 -1113.50345436875 -0.000000000047 -1113.50345436875 0.000000000004 -1113.50345437 17 1.110149004850e+03 -5.210236764920e+03 1.686928654318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65439227e-01 -4.30337501e-01 -5.90134366e-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 29 17 6 6 6 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 -0.016786543 0.017034616 0.038923443 0.009450765 0.001857970 0.000316616 -0.015395510 0.021971353 -0.002780434 -0.008529628 -0.029443609 0.002722369 0.006698879 0.002669811 -0.000164471 0.005104421 0.001648704 -0.000570912 0.001934691 -0.000691209 0.000266573 -0.012373675 0.008744635 -0.005259645 -0.009191123 -0.009960674 0.000800655 0.003408044 0.024120707 -0.002031035 0.029113872 -0.010284110 0.001495068 -0.012239415 0.003777025 0.000262903 -0.002657171 -0.009388528 0.000901384 0.010533443 -0.020904385 0.002223510 0.020300247 0.009122940 -0.000544583 0.015725675 0.000503186 -0.039986853 -0.012276641 -0.006083203 0.000137876 -0.014082430 -0.000023959 -0.000521993 -0.002465197 -0.006838523 0.000708885 0.006310323 0.001272121 -0.000100782 -0.000073757 0.005525238 -0.000509549 0.001054822 0.008807501 0.000096511 0.001008846 -0.007290212 0.000807125 0.006451574 0.000420752 0.000104383 0.003687190 -0.004070143 0.000501356 -0.007474195 -0.004920264 0.002489809 0.003605516 0.003942323 -0.000359090 -0.005626968 0.001626211 -0.000218624 -0.005216055 -0.003146275 0.000289506 0.039986853 0.010717865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.52433848384 -1113.52435797668 -0.000019492841 -1113.52435640546 0.000001571227 -1113.52435846490 -0.000002059445 -1113.52435853217 -0.000000067273 -1113.52435853911 -0.000000006939 -1113.52435854067 -0.000000001554 -1113.52435854070 -0.000000000033 -1113.52435854072 -0.000000000021 -1113.52435854072 0.000000000002 -1113.52435854 10 1.108823075975e+03 -5.156285123829e+03 1.660762863329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.680919 -9.961265 -9.935901 -9.926055 -9.924850 -9.921249 -9.920944 -9.920274 -9.920227 -9.919597 -9.919397 -9.918949 -9.918283 -9.912048 -9.911117 -9.910739 -9.909752 -9.907885 -9.159345 -6.985138 -6.971500 -6.971460 -0.828119 -0.782829 -0.775134 -0.745706 -0.736277 -0.692932 -0.690866 -0.660000 -0.656385 -0.622425 -0.587024 -0.571124 -0.546791 -0.535374 -0.518390 -0.472741 -0.463586 -0.457030 -0.447906 -0.419017 -0.413417 -0.399132 -0.388562 -0.386562 -0.383990 -0.381908 -0.366467 -0.363953 -0.360780 -0.348627 -0.329446 -0.318678 -0.312999 -0.301287 -0.300844 -0.294373 -0.278165 -0.250828 -0.250223 -0.242565 -0.231553 -0.205050 -0.202002 -0.107345 -0.067886 -0.046910 -0.021058 -0.017929 0.010418 0.042942 0.079571 0.093487 0.098414 0.100985 0.118776 0.121451 0.122726 0.127033 0.136209 0.139747 0.141098 0.149121 0.161550 0.179321 0.183248 0.197173 0.201016 0.202440 0.215804 0.218061 0.232389 0.238145 0.241438 0.251600 0.263266 0.265455 0.273343 0.277363 0.278478 0.288071 0.300794 0.314652 0.316776 0.318803 0.326630 0.330686 0.337519 0.344387 0.352787 0.353568 0.356831 0.362735 0.366596 0.371702 0.379706 0.385853 0.392720 0.395150 0.402904 0.409089 0.412501 0.418327 0.421941 0.424871 0.437105 0.445947 0.450137 0.461271 0.472892 0.488608 0.495587 0.507160 0.526404 0.537542 0.557261 0.568527 0.585448 0.588869 0.591245 0.600163 0.609898 0.615354 0.628109 0.641662 0.651473 0.666194 0.696699 0.700742 0.712906 0.725125 0.729053 0.735642 0.762777 0.810563 0.840268 0.863000 0.866687 0.904261 0.920909 0.940470 0.955998 0.968089 0.974521 0.980812 0.993114 1.013955 1.016929 1.043864 1.091103 1.097202 1.124387 1.127666 1.153880 1.162426 1.174772 1.184934 1.196294 1.210976 1.238306 1.254722 1.264939 1.283303 1.363551 1.416362 1.435411 1.475797 5.913701 5.923438 5.934569 8.682327 22.241893 22.453200 22.483683 22.543135 22.558410 22.582556 22.605304 22.611652 22.628782 22.674002 22.683135 22.720472 22.725886 22.743419 22.769956 22.805370 22.832633 217.556329 137.017153 15.956953 15.954718 15.952883 15.951801 15.954347 15.954803 15.954784 15.952475 15.955864 15.952680 15.955258 15.952463 15.954362 15.956034 15.954223 15.955930 15.948871 21.398651 20.480110 20.497693 20.497785 1.473490 1.555288 1.726909 2.076720 1.536202 1.969574 1.616524 1.708769 1.673866 1.849724 1.479331 1.572447 1.501412 1.490515 1.418007 1.308694 1.358534 1.234593 1.231420 1.236709 1.309307 1.314379 1.306757 1.285122 1.378963 1.288460 1.321783 1.399216 1.491670 1.411256 0.970899 1.473313 1.497263 1.573857 1.155836 1.494055 1.073352 1.906880 2.220279 1.546589 1.355904 1.252151 1.255683 1.496310 1.634004 1.481828 1.773752 1.669618 1.562528 1.644973 1.247406 1.169220 1.221901 1.178335 1.199607 1.210903 1.216839 1.637758 1.327067 1.334819 1.569496 1.328163 1.278888 1.389174 1.589982 1.082214 1.358508 1.378999 1.131858 0.987080 1.346228 1.228576 1.216890 1.342142 1.313645 1.652156 1.587220 1.474509 1.414926 1.349203 1.420036 1.863998 1.827307 1.478875 1.750636 1.971709 2.034328 1.776578 1.695540 1.612267 1.490591 1.705331 1.627024 1.919444 1.825115 1.782822 1.823542 1.648958 2.014067 2.086470 1.824582 1.729696 2.305094 1.589290 1.963198 1.950416 1.787935 1.876183 2.075993 2.251449 1.955805 1.653384 2.178725 1.615245 1.703841 2.398125 2.112357 2.099737 1.903712 2.293104 2.549938 2.772754 2.689220 2.893217 3.205393 3.229404 2.597736 2.577729 2.721144 2.841025 2.411692 2.926029 2.618575 2.699684 2.429297 2.523066 2.355641 2.873796 2.738214 2.901467 2.952765 2.943179 2.824595 2.958393 2.949620 2.858575 2.882836 3.493548 2.721594 2.806546 2.840498 2.637553 2.594049 2.636321 2.912401 2.725896 2.853091 3.023871 3.019376 2.994964 2.834925 2.883238 2.917319 2.870207 2.900864 2.920673 16.519718 16.518258 16.571016 34.763106 57.413793 57.407102 57.409698 57.407394 57.407681 57.403463 57.406102 57.406006 57.398976 57.405627 57.401999 57.403201 57.395099 57.396475 57.397135 57.379590 57.386047 561.727761 1.108823075975D+03 PT1457.600S Sat Sep 2 11:09:17 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 29 Cl C C C 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 -0.003733 -0.469410 0.142431 0.333388 0.210117 0.251725 0.567316 0.439195 -0.442783 -0.466933 -0.398007 -0.383933 -0.457524 -0.454844 -0.227332 -0.883112 -0.289795 -0.242441 0.256939 0.245416 0.237746 0.260617 0.263422 0.247384 0.229871 0.278261 0.290184 0.233485 0.232350 0.00000 -9.92125 -9.92094 -9.92027 -9.92023 -9.91960 -9.91940 -9.91895 -9.91828 -9.91205 -9.91112 -9.91074 -9.90975 -9.90788 -9.15934 -6.98514 -6.97150 -6.97146 -0.82812 -0.78283 -0.77513 -0.74571 -0.73628 -0.69293 -0.69087 -0.66000 -0.65638 -0.62243 -0.58702 -0.57112 -0.54679 -0.53537 -0.51839 -0.47274 -0.46359 -0.45703 -0.44791 -0.41902 -0.41342 -0.39913 -0.38856 -0.38656 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1.01693 1.04386 1.09110 1.09720 1.12439 1.12767 1.15388 1.16243 1.17477 1.18493 1.19629 1.21098 1.23831 1.25472 1.26494 1.28330 1.36355 1.41636 1.43541 1.47580 5.91370 5.92344 5.93457 8.68233 22.24189 22.45320 22.48368 22.54314 22.55841 22.58256 22.60530 22.61165 22.62878 22.67400 22.68314 22.72047 22.72589 22.74342 22.76996 22.80537 22.83263 217.55633 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74384 1.22402 0.97419 1.01217 1.08088 0.93398 1.79919 1.80028 1.78760 0.22825 0.22829 0.22916 0.87062 0.88319 0.72315 0.92345 0.95559 0.68748 1.17426 0.81360 0.74573 0.49828 0.93129 0.91682 0.79286 0.00903 0.35482 0.23818 1.17434 0.81364 0.75314 0.46683 0.90781 0.92936 0.77016 -0.09007 -0.07698 0.20773 1.17433 0.81371 0.75517 0.41710 0.91022 0.93081 0.77268 -0.15898 -0.11141 0.21047 1.17434 0.81372 0.75022 0.46981 0.91648 0.90317 0.78599 -0.09919 -0.15851 0.21968 1.17434 0.81374 0.75165 0.45835 0.90939 0.91582 0.78090 -0.09965 -0.16519 0.22059 1.17433 0.81381 0.75672 0.43527 0.92729 0.92247 0.76857 -0.35679 -0.19618 0.19464 1.17437 0.81389 0.75319 0.40357 0.90443 0.90425 0.78244 -0.13349 -0.28266 0.21223 1.17438 0.81402 0.75132 0.57226 0.91235 0.94614 0.75052 0.09705 0.16765 0.23894 1.17439 0.81400 0.75213 0.56671 0.94280 0.90990 0.75513 0.20012 0.08648 0.24561 1.17441 0.81402 0.75367 0.54542 0.90587 0.93914 0.75879 0.06500 0.19870 0.25305 1.17436 0.81398 0.75144 0.57047 0.91558 0.94996 0.75227 -0.00555 0.22612 0.24435 1.17436 0.81401 0.74945 0.57023 0.91631 0.94289 0.76002 0.06496 0.20607 0.24313 1.17439 0.81402 0.75273 0.56244 0.93934 0.91071 0.75566 0.18593 0.09531 0.24834 1.17442 0.81413 0.75616 0.51369 0.91151 0.93355 0.75301 0.00924 0.10124 0.24771 1.17443 0.81402 0.72345 0.90436 0.92699 0.92043 0.74941 0.24968 0.20568 0.14558 1.17441 0.81412 0.75442 0.53011 0.93501 0.91186 0.75528 0.13980 0.00231 0.24683 1.17442 0.81413 0.75551 0.52954 0.92604 0.92039 0.75353 0.07815 0.03620 0.24611 0.51571 0.23322 0.51445 0.24414 0.51528 0.25795 0.51659 0.21620 0.51642 0.22994 0.51472 0.24253 0.51553 0.26054 0.51074 0.21446 0.51194 0.20987 0.51570 0.25436 0.51580 0.25554 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 29 Cl C C C 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 -0.085353 -0.474871 0.144048 0.285888 0.224290 0.240066 0.559866 0.467777 -0.424625 -0.447255 -0.408058 -0.392992 -0.441426 -0.438873 -0.214656 -0.814026 -0.264143 -0.234021 0.251072 0.241408 0.226765 0.267211 0.253643 0.242746 0.223926 0.274803 0.278190 0.229940 0.228660 0.00000 5.33708467e-01 -6.15445416e-01 -6.59843545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3566 -1.5643 -1.6772 2.6646 -94.8798 -101.9820 -117.7715 4.0544 1.7597 -8.7781 9.9979 2.8957 -12.8937 4.0544 1.7597 -8.7781 38.8554 -138.3192 -18.6206 31.8981 -39.4131 -6.1767 10.1866 -23.6082 -29.9991 3.9747 -2671.4451 -3098.3445 -250.2934 127.6986 39.2403 192.4480 -185.5174 29.6379 -56.3907 -960.8123 -616.1989 -598.6663 -39.5754 25.5552 28.0493 0 -1113.5243585 3.465E-9 6.287E-5 7.4332268,2.152909,-9.5861358,3.0143272,1.3083063,-6.5263138 C01 [X(C17H11Cl1)] 0.5337085 -0.6154454 -0.6598435 @ -0.000029903 -0.000009472 0.000057469 -0.000234949 -0.000003266 -0.000023514 0.000125443 -0.000075065 0.000024491 0.000050300 0.000112166 0.000012197 -0.000103716 0.000157958 -0.000045275 0.000000973 -0.000149649 0.000019259 0.000252056 0.000038592 0.000009975 -0.000022232 0.000114725 0.000050175 0.000078512 -0.000109979 0.000015479 0.000035402 -0.000113258 -0.000006786 -0.000119303 0.000037943 -0.000036358 0.000113299 -0.000013354 -0.000022028 0.000030653 0.000000328 -0.000010270 -0.000022257 0.000071386 -0.000002796 -0.000087002 -0.000057594 0.000004375 0.000050249 -0.000016953 0.000005732 -0.000053411 -0.000001895 0.000008577 -0.000037658 -0.000022917 0.000000853 -0.000028211 0.000000760 -0.000004127 0.000005894 0.000044665 0.000017851 0.000041524 -0.000003942 0.000010602 -0.000038451 0.000025456 -0.000008680 0.000001077 -0.000020827 -0.000000497 0.000017712 -0.000027007 0.000009779 0.000044837 0.000010996 -0.000010288 -0.000027527 0.000030634 -0.000009992 -0.000010057 -0.000008240 -0.000050880 -0.000014777 -0.000010368 -0.000002346 -0.000018479 -0.000001823 -0.000012978 239.6348999999999 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000152291 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H11Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.6348999999999 0 1 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000152291-Freq.chk nprocshared=8 mem=21GB #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 000152291 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 35 12 12 12 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 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 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 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 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| 0.000284 0.000067 0.010169 0.002512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.1748276758 210 488 210 65 65 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 29 29 29 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 0 239.6348999999999 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856134 0.000000 3.591601 1.433466 0.000000 5.777273 1.432217 2.366633 0.000000 3.979283 2.335215 1.486465 2.371626 0.000000 5.328469 2.331968 2.371447 1.481934 1.445750 0.000000 5.485502 1.417099 2.525484 2.514733 3.710863 3.703215 0.000000 2.850186 2.437496 1.408263 3.673058 2.680982 3.768847 2.906034 0.000000 7.071546 2.432774 3.666777 1.398212 3.757938 2.662939 2.890789 4.859012 0.000000 4.985882 2.424046 2.871715 3.777883 4.318457 4.722425 1.437488 2.503312 4.321843 0.000000 3.763346 2.759509 2.443536 4.185525 3.906802 4.721607 2.454687 1.444397 5.080919 1.400567 0.000000 3.773539 3.725746 2.647194 3.705468 1.409415 2.471473 5.067418 3.440695 5.052451 5.508212 4.840669 0.000000 6.261611 3.716369 3.708126 2.629760 2.477668 1.406023 5.049229 5.069670 3.400063 6.122923 6.106662 2.865006 0.000000 6.864578 2.429174 3.788352 2.861728 4.726973 4.307182 1.437883 4.337413 2.490366 2.574944 3.818776 6.132468 5.477882 0.000000 7.521473 2.772977 4.199162 2.440481 4.726037 3.896140 2.460105 5.101312 1.438289 3.823554 4.906794 6.108270 4.802614 1.404173 0.000000 1.926968 3.841826 2.556649 4.920955 3.300480 4.656343 4.399280 1.496617 6.205367 3.842454 2.531797 3.457330 5.770601 5.831805 6.566330 0.000000 5.007881 4.707548 3.881542 4.279393 2.436952 2.818947 6.114013 4.828180 5.461703 6.745019 6.198498 1.418161 2.461445 6.996659 6.711507 4.855585 0.000000 6.119219 4.706066 4.291215 3.868353 2.828837 2.432663 6.108689 5.493544 4.790668 7.003956 6.729988 2.464619 1.418344 6.725113 6.167029 5.842716 1.415399 0.000000 7.896662 3.445358 4.551069 2.185110 4.350873 3.030950 3.985591 5.827142 1.095478 5.417311 6.148510 5.501984 3.308001 3.466955 2.194136 7.105009 5.641652 4.722027 0.000000 5.792293 3.428805 3.967356 4.698521 5.412353 5.755652 2.201816 3.488722 5.024912 1.095979 2.169057 6.600577 7.145159 2.862428 4.248569 4.700197 7.840482 8.074861 6.105275 0.000000 3.817625 3.856339 3.424845 5.281349 4.831343 5.760862 3.446656 2.180841 6.162425 2.159237 1.096869 5.601539 7.127575 4.724030 5.905023 2.695573 7.001245 7.657678 7.236150 2.485736 0.000000 2.998693 4.287790 2.980393 4.557343 2.187510 3.473286 5.503391 3.321573 5.942898 5.673074 4.763263 1.093621 3.957732 6.713244 6.875278 2.876719 2.176911 3.448891 6.487005 6.732718 5.341958 0.000000 7.286911 4.265533 4.552196 2.950067 3.477205 2.182059 5.464757 5.950743 3.259697 6.684101 6.857765 3.960443 1.095515 5.617193 4.696066 6.771932 3.452413 2.184350 2.818842 7.641408 7.917017 5.052938 0.000000 7.550893 3.431882 4.708195 3.957631 5.760490 5.401268 2.200698 5.038281 3.478522 2.860064 4.242160 7.156917 6.570156 1.096142 2.172350 6.508627 8.069396 7.821040 4.360533 2.712832 4.977123 7.674758 6.675419 0.000000 8.593686 3.868836 5.294053 3.424080 5.764364 4.821106 3.450272 6.181476 2.184620 4.726777 5.903213 7.126147 5.560504 2.161654 1.095871 7.653361 7.634338 6.964065 2.498049 4.981615 6.859181 7.931030 5.269646 2.488808 0.000000 2.432317 4.167827 2.793090 5.024597 3.097716 4.497505 4.951195 2.180826 6.368511 4.605439 3.398299 2.931428 5.441775 6.339176 6.910829 1.098746 4.239040 5.325242 7.170637 5.524746 3.659568 2.249638 6.484052 7.106577 8.000773 0.000000 2.430524 4.591348 3.456540 5.791068 4.349534 5.663890 4.883518 2.172384 7.003612 4.036871 2.647241 4.522138 6.816474 6.309663 7.201349 1.098770 5.905011 6.909021 7.956507 4.700763 2.365067 3.879752 7.799326 6.845655 8.263524 1.807084 0.000000 5.307493 5.744050 4.805204 5.373100 3.428896 3.914230 7.136626 5.589819 6.552658 7.674828 7.007373 2.177632 3.449196 8.068203 7.806302 5.360545 1.095421 2.176055 6.698230 8.769195 7.721100 2.498174 4.350301 9.133634 8.727547 4.638907 6.357240 0.000000 7.072731 5.741960 5.385171 4.791603 3.924333 3.426527 7.128622 6.585415 5.549311 8.073872 7.825071 3.451865 2.180462 7.649832 6.968671 6.882835 2.176616 1.095590 5.295709 9.136938 8.752127 4.344443 2.511853 8.744049 7.674631 6.312139 7.944494 2.498466 0.000000 C17H11Cl 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 0 239.6348999999999 AuxInfo=1/0/N:18,17,15,14,13,12,9,10,11,16,7,8,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s7;s8s10;s5;s6;s7;s9s14;s1s8;s12;s13s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4710449 0.3894619 0.2216604 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= 9045 NPrTT= 46163 LenC2= 8241 LenP2D= 27534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.72D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1113.32990512546 -1113.40337261292 -0.073467487459 -1113.51140329038 -0.108030677457 -1113.51376412626 -0.002360835883 -1113.52350811393 -0.009743987666 -1113.52432685970 -0.000818745769 -1113.52438193001 -0.000055070308 -1113.52439743326 -0.000015503253 -1113.52439929191 -0.000001858652 -1113.52434038058 0.000058911334 -1113.52434082532 -0.000000444743 -1113.52434057764 0.000000247675 -1113.52434096784 -0.000000390201 -1113.52434097608 -0.000000008235 -1113.52434097706 -0.000000000983 -1113.52434097720 -0.000000000136 -1113.52434097721 -0.000000000015 -1113.52434097723 -0.000000000020 -1113.52434098 18 1.108823024078e+03 -5.156284919257e+03 1.660762726526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284142. IVT= 154192 IEndB= 154192 NGot= 2818572288 MDV= 2572985007 LenX= 2572985007 LenY= 2572940466 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138671. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 9.60D+02 1.99D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 1.55D+02 2.35D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.38D+00 9.82D-02. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 5.94D-04 2.72D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 1.91D-07 4.15D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 3.09D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 6.92D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.200 14.725 266.967 -9.800 5.582 86.638 588.022 30.069 599.074 -32.334 18.178 146.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1625.400S Sat Sep 2 11:12:43 2017 -100.68091 -9.96126 -9.93590 -9.92606 -9.92485 -9.92125 -9.92095 -9.92028 -9.92023 -9.91960 -9.91940 -9.91895 -9.91828 -9.91205 -9.91112 -9.91074 -9.90976 -9.90789 -9.15934 -6.98513 -6.97150 -6.97146 -0.82812 -0.78283 -0.77513 -0.74571 -0.73628 -0.69293 -0.69087 -0.66000 -0.65639 -0.62243 -0.58703 -0.57112 -0.54679 -0.53538 -0.51839 -0.47274 -0.46359 -0.45703 -0.44791 -0.41902 -0.41342 -0.39913 -0.38856 -0.38656 -0.38399 -0.38191 -0.36647 -0.36395 -0.36078 -0.34863 -0.32945 -0.31868 -0.31300 -0.30129 -0.30085 -0.29437 -0.27817 -0.25082 -0.25022 -0.24257 -0.23155 -0.20505 -0.20200 -0.10735 -0.06788 -0.04691 -0.02106 -0.01793 0.01042 0.04294 0.07957 0.09348 0.09841 0.10097 0.11878 0.12146 0.12273 0.12704 0.13621 0.13975 0.14111 0.14913 0.16155 0.17931 0.18325 0.19717 0.20102 0.20244 0.21580 0.21806 0.23240 0.23815 0.24143 0.25156 0.26322 0.26543 0.27332 0.27738 0.27847 0.28806 0.30076 0.31466 0.31674 0.31878 0.32662 0.33069 0.33752 0.34437 0.35279 0.35356 0.35680 0.36274 0.36659 0.37170 0.37968 0.38585 0.39272 0.39513 0.40289 0.40908 0.41249 0.41832 0.42194 0.42484 0.43708 0.44593 0.45015 0.46126 0.47290 0.48860 0.49560 0.50716 0.52640 0.53752 0.55723 0.56852 0.58546 0.58887 0.59123 0.60017 0.60989 0.61536 0.62811 0.64166 0.65148 0.66619 0.69670 0.70074 0.71290 0.72510 0.72904 0.73564 0.76275 0.81055 0.84026 0.86299 0.86669 0.90425 0.92088 0.94046 0.95601 0.96809 0.97452 0.98081 0.99308 1.01395 1.01694 1.04387 1.09109 1.09720 1.12438 1.12765 1.15389 1.16242 1.17477 1.18491 1.19629 1.21095 1.23830 1.25467 1.26494 1.28328 1.36356 1.41634 1.43539 1.47582 5.91372 5.92347 5.93455 8.68232 22.24189 22.45320 22.48368 22.54313 22.55841 22.58255 22.60530 22.61165 22.62878 22.67400 22.68313 22.72047 22.72588 22.74341 22.76995 22.80537 22.83263 217.55633 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 29 Cl C C C 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 -0.085353 -0.475212 0.144410 0.285878 0.224112 0.240183 0.560042 0.467535 -0.424535 -0.447279 -0.407986 -0.392944 -0.441460 -0.438805 -0.214603 -0.814041 -0.264155 -0.234033 0.251036 0.241416 0.226742 0.267161 0.253662 0.242737 0.223911 0.274769 0.278197 0.229941 0.228674 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 18 Cl C C C C C C C C C C C C C C C C C -0.085353 -0.475212 0.144410 0.285878 0.224112 0.240183 0.560042 0.467535 -0.173500 -0.205863 -0.181244 -0.125783 -0.187799 -0.196068 0.009309 -0.261075 -0.034214 -0.005359 0.00000 -8.42244030e-01 -7.72478474e-02 -6.19292161e-01 2.63199642e+02 1.47249346e+01 2.66966707e+02 -9.80028101e+00 5.58231579e+00 8.66380405e+01 -9.3786 -3.8117 -3.3603 -0.0006 0.0012 0.0019 51.5920 56.8699 104.6745 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 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|A|A|A 51.5838 56.8663 104.6719 120.6559 157.8558 195.1917 220.9616 276.5257 293.2139 323.1127 379.7267 431.4644 435.9846 459.0814 476.4394 496.8779 529.5882 557.6399 566.1636 607.8673 615.2275 628.9583 662.9989 695.8574 722.2468 754.0074 754.8572 766.1114 790.3271 820.1690 856.3353 877.4031 882.4259 887.0091 923.9789 941.8542 949.0455 967.6210 984.4771 985.8071 988.9141 1026.0560 1038.8042 1088.1466 1102.9056 1125.5091 1159.6055 1174.4317 1191.9037 1210.3403 1233.6732 1243.1235 1253.0793 1276.0576 1295.9961 1333.4751 1386.5256 1396.4280 1417.6463 1438.6654 1440.3317 1466.7063 1473.4046 1477.7530 1492.8710 1581.6979 1605.3039 1615.7607 1619.5785 1625.4569 3067.0422 3121.8095 3126.0041 3126.9886 3138.0006 3139.6890 3145.6961 3148.0075 3154.1100 3158.3511 3168.2189 9.7461 7.6717 5.1040 3.8956 6.8969 4.0957 3.9466 3.1022 4.5192 5.0155 5.0353 3.5536 3.4665 6.0856 5.1902 4.4478 4.5524 5.8694 3.7511 5.4122 6.3841 3.4911 6.1752 4.1594 4.9392 4.2058 1.5285 1.5078 2.4812 2.5544 1.9802 2.0456 2.7138 2.1501 1.4567 3.7208 1.4453 1.3834 1.4908 1.4243 3.2277 2.1912 2.0748 1.7993 2.1862 1.3775 1.2152 1.0910 1.3617 2.2446 1.9986 1.2750 1.8390 2.2569 1.6601 3.4970 3.9795 3.2224 2.3125 3.0138 2.8577 1.1403 4.7347 5.8437 3.5516 6.2502 8.3581 7.5622 7.0895 7.7053 1.0575 1.0870 1.0859 1.0859 1.0914 1.0913 1.1087 1.0984 1.0948 1.0984 1.0993 0.0153 0.0146 0.0329 0.0334 0.1013 0.0919 0.1135 0.1398 0.2289 0.3085 0.4278 0.3898 0.3882 0.7557 0.6941 0.6470 0.7523 1.0754 0.7084 1.1783 1.4237 0.8137 1.5993 1.1866 1.5180 1.4088 0.5132 0.5214 0.9131 1.0124 0.8555 0.9278 1.2451 0.9967 0.7327 1.9447 0.7670 0.7631 0.8513 0.8155 1.8598 1.3592 1.3191 1.2552 1.5668 1.0281 0.9627 0.8866 1.1398 1.9373 1.7922 1.1609 1.7013 2.1653 1.6428 3.6637 4.5075 3.7022 2.7382 3.6752 3.4930 1.4453 6.0561 7.5186 4.6636 9.2128 12.6903 11.6320 10.9565 11.9948 5.8611 6.2417 6.2522 6.2562 6.3322 6.3383 6.4642 6.4135 6.4169 6.4557 6.5015 1.4285 0.9684 3.7636 0.0783 3.1630 0.9212 1.8327 2.7829 0.8111 0.9833 7.9132 0.4974 0.8343 0.2610 0.7436 12.2190 11.4744 0.6125 10.1458 22.4998 5.3135 19.6033 2.1794 23.3123 7.5129 8.1405 17.3915 94.5094 3.6263 16.4292 50.8117 2.2959 0.9679 5.0146 0.0584 4.1098 2.2955 0.2027 0.0389 2.2091 0.6869 3.7711 6.7395 1.4931 1.3498 11.9874 2.8182 1.5097 2.1513 2.3608 2.9321 6.8641 28.3980 1.5091 0.2448 4.1177 4.5233 7.7593 6.0304 22.7932 6.0303 13.8200 11.0442 43.6985 4.3578 0.1901 2.2976 2.7921 2.8976 1.8401 21.8830 5.4971 1.6243 0.1559 12.2492 7.1196 0.9931 35.6019 21.7507 42.1568 25.7478 17 6 6 6 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 0.40 -0.11 -0.03 -0.04 0.01 -0.02 -0.09 0.03 0.01 -0.02 -0.01 0.03 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