Gaussian 09 GINC-KIMIK2070 CBGUSER 000237062 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.6958999999998 0 1 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22413.inp" -scrdir="/scratch/" chk=000237062.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237062 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 32 14 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 34.9688527 31.9720718 14.0030740 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 3 0 2 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 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 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 18 4 9 5 8 20 5 6 10 7 12 11 13 9 14 15 11 21 22 16 23 17 24 18 25 19 26 17 27 28 19 29 1.7288 1.7507 1.7507 1.416 1.4084 1.0193 1.3818 1.429 1.4379 1.4227 1.4317 1.4316 1.4293 1.4106 1.4111 1.3923 1.3686 1.0881 1.0916 1.3737 1.0913 1.3725 1.0895 1.3948 1.0875 1.4017 1.0932 1.4241 1.0901 1.0885 1.3934 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 8 2 2 5 3 3 4 4 4 7 6 6 11 3 3 9 2 2 8 5 5 11 7 7 10 6 6 16 7 7 17 8 8 18 9 9 19 12 12 17 13 13 16 1 1 14 15 15 18 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 17 17 17 18 18 18 19 19 19 9 8 20 20 5 6 6 4 10 10 7 12 12 11 13 13 9 14 14 8 15 15 11 21 21 10 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 14 19 19 18 29 29 104.3966 125.1503 117.3554 117.4942 122.4554 116.4309 121.1137 123.3487 116.5777 120.0736 118.4586 122.9632 118.5782 119.4997 119.6018 120.8986 122.1763 118.3397 119.484 122.4726 116.73 120.7974 119.7085 119.5296 120.7619 121.1459 118.4713 120.3828 120.505 119.9918 119.5032 120.5215 118.6596 120.8189 118.227 121.3989 120.3741 120.2025 120.5325 119.265 120.8016 120.5349 118.6635 119.992 121.0576 118.9505 118.2836 118.8302 122.8862 118.403 120.5871 121.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 8 8 20 20 5 5 20 20 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 4 4 7 7 6 6 13 13 6 6 11 11 3 3 14 14 3 3 9 9 2 2 8 8 5 5 21 21 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 12 12 27 27 1 1 14 14 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 18 18 18 18 4 4 9 9 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 5 6 8 15 4 10 4 10 9 14 9 14 3 10 3 10 7 12 7 12 11 21 11 21 11 13 11 13 16 23 16 23 10 22 10 22 17 24 17 24 2 15 2 15 18 25 18 25 19 26 19 26 7 22 7 22 17 27 17 27 16 28 16 28 1 19 1 19 18 29 18 29 13 28 13 28 15 29 15 29 0.0244 -179.9742 -0.0266 179.9751 0.0149 179.9978 179.8865 -0.1306 -0.0171 -179.9996 -179.8885 0.129 -0.0209 179.9967 179.9777 -0.0047 179.9985 -0.0035 -0.0002 179.9978 -179.9778 0.0221 0.0058 -179.9943 0.004 -179.9942 -179.9941 0.0077 179.9961 -0.0021 -0.0059 179.9958 -0.003 179.9946 179.9953 -0.0072 -0.0041 179.9971 179.9976 -0.0011 0.0253 -179.9765 -179.9924 0.0058 179.9804 -0.0158 -0.0026 -179.9988 179.9918 -0.0054 -0.0065 179.9963 -0.0019 -179.9994 179.9981 0.0007 0.0004 -180.0 179.9987 -0.0017 -0.0014 179.9982 179.9974 -0.003 -179.9996 0.0002 -0.0034 179.9964 0.004 -179.998 -179.9988 -0.0008 0.0033 -179.9963 -179.9963 0.004 179.999 0.001 -0.0008 -179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10153 NPrTT= 51148 LenC2= 8705 LenP2D= 28113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.90D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01296 0.01529 0.01692 0.01697 0.01705 0.01726 0.01736 0.01807 0.01840 0.01869 0.01900 0.01940 0.01951 0.02015 0.02035 0.02045 0.02067 0.02096 0.02102 0.02111 0.02135 0.02151 0.02162 0.02167 0.02195 0.02267 0.13932 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16036 0.16059 0.17032 0.22002 0.22450 0.22504 0.22739 0.23390 0.24030 0.24534 0.24648 0.24922 0.25000 0.25021 0.25874 0.26696 0.30094 0.31928 0.34450 0.34635 0.34691 0.34803 0.34877 0.35000 0.35018 0.35035 0.35131 0.36749 0.38956 0.38995 0.39335 0.39956 0.40818 0.41102 0.41564 0.41855 0.42335 0.43540 0.44450 0.44781 0.45938 0.46347 0.46496 0.48036 0.48475 0.49945 0.50588 RFO step: Lambda=-5.19186517D-06. 1 2 0.00115265 0.00000093 0.00000054 0.00000017 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 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 3.44531 3.49190 3.47522 2.66661 2.65448 1.92775 2.65511 2.71330 2.71125 2.74476 2.71579 2.70396 2.70578 2.68838 2.68154 2.66040 2.62755 2.07362 2.07012 2.63959 2.07012 2.63918 2.07245 2.65714 2.07002 2.67543 2.07004 2.70287 2.07031 2.06957 2.65396 2.06451 1.77019 2.22678 2.02503 2.03138 2.13298 2.04273 2.10747 2.15628 2.04408 2.08282 2.07975 2.14140 2.06203 2.07571 2.08465 2.12282 2.13219 2.07532 2.07568 2.14795 2.04186 2.09337 2.11586 2.06871 2.09862 2.10476 2.08102 2.09740 2.11216 2.08780 2.08323 2.11271 2.06898 2.10150 2.09098 2.09411 2.09810 2.11998 2.08633 2.07688 2.10607 2.09031 2.08681 2.08876 2.10274 2.09169 2.06799 2.08498 2.13022 2.05614 2.11060 2.11644 0.00050 -3.14119 -0.00051 3.14118 -0.00041 3.14115 3.14127 -0.00035 0.00041 -3.14115 -3.14128 0.00035 -0.00014 3.14148 3.14156 -0.00001 -3.14144 0.00012 0.00006 -3.14156 3.14157 -0.00005 -0.00005 3.14152 -0.00005 3.14154 3.14157 -0.00002 -3.14155 0.00007 0.00001 -3.14156 0.00000 -3.14157 3.14159 0.00002 0.00001 -3.14159 -3.14158 0.00001 0.00014 -3.14155 -3.14149 0.00001 -3.14158 0.00004 0.00005 -3.14152 3.14145 -0.00011 -0.00005 3.14158 0.00006 -3.14156 -3.14151 0.00006 0.00000 -3.14158 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 3.14155 -0.00006 -0.00007 3.14150 0.00004 -3.14156 -3.14159 0.00000 -0.00001 3.14159 3.14157 -0.00001 3.14159 0.00000 0.00002 -3.14157 0.00014 -0.00001 -0.00030 -0.00011 -0.00007 -0.00006 -0.00048 -0.00046 0.00034 -0.00004 -0.00023 0.00009 -0.00005 -0.00026 0.00038 -0.00022 -0.00028 -0.00005 0.00001 -0.00020 0.00003 -0.00017 -0.00005 -0.00027 -0.00016 0.00020 -0.00005 0.00008 -0.00006 -0.00004 -0.00012 -0.00012 0.00016 -0.00014 0.00005 0.00009 -0.00017 -0.00026 0.00043 0.00017 0.00001 -0.00018 -0.00017 0.00006 0.00010 -0.00006 -0.00002 0.00008 0.00017 -0.00005 -0.00012 -0.00019 -0.00019 0.00038 -0.00013 0.00016 -0.00003 0.00011 -0.00002 -0.00009 -0.00007 0.00001 0.00006 -0.00008 0.00007 0.00001 -0.00031 0.00021 0.00010 -0.00021 0.00009 0.00012 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00001 -0.00021 -0.00024 0.00045 -0.00019 0.00011 0.00007 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 0.00000 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 0.00000 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 0.00166 0.00205 0.00144 -0.00032 -0.00036 0.00005 -0.00011 -0.00032 -0.00005 0.00037 -0.00006 -0.00026 -0.00024 -0.00032 0.00042 -0.00025 -0.00006 -0.00003 -0.00007 -0.00004 -0.00010 -0.00008 -0.00005 -0.00055 -0.00016 0.00014 -0.00005 -0.00040 -0.00006 -0.00009 -0.00039 -0.00017 -0.00018 0.00020 -0.00006 -0.00014 -0.00061 -0.00012 0.00074 0.00051 0.00023 -0.00073 -0.00024 0.00052 -0.00028 -0.00025 -0.00007 0.00033 0.00032 0.00021 -0.00053 -0.00023 -0.00044 0.00067 0.00032 0.00004 -0.00036 0.00017 0.00025 -0.00042 0.00025 0.00007 -0.00032 0.00017 0.00019 -0.00037 -0.00035 0.00014 0.00021 -0.00009 0.00005 0.00005 -0.00007 -0.00022 0.00029 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0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00153 0.00112 -0.00011 -0.00042 -0.00031 -0.00013 -0.00106 -0.00137 0.00093 0.00016 -0.00063 0.00021 -0.00019 -0.00068 0.00112 -0.00053 -0.00050 -0.00013 0.00005 -0.00036 0.00009 -0.00027 -0.00013 -0.00076 -0.00050 0.00058 -0.00015 0.00013 -0.00017 -0.00011 -0.00035 -0.00041 0.00049 -0.00051 0.00009 0.00042 -0.00093 -0.00108 0.00201 0.00088 0.00021 -0.00109 -0.00087 0.00047 0.00040 -0.00034 -0.00011 0.00045 0.00089 -0.00021 -0.00068 -0.00082 -0.00105 0.00187 -0.00041 0.00089 -0.00048 0.00070 0.00002 -0.00072 -0.00030 0.00000 0.00030 -0.00027 0.00042 -0.00015 -0.00150 0.00108 0.00042 -0.00096 0.00034 0.00062 0.00009 -0.00030 0.00021 0.00019 -0.00044 0.00025 -0.00114 -0.00123 0.00238 -0.00112 0.00069 0.00043 0.00009 0.00007 -0.00009 -0.00006 -0.00010 -0.00008 0.00014 0.00016 0.00009 0.00006 -0.00015 -0.00017 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 3.44683 3.49301 3.47511 2.66619 2.65417 1.92763 2.65405 2.71193 2.71218 2.74493 2.71516 2.70416 2.70558 2.68770 2.68265 2.65987 2.62706 2.07349 2.07017 2.63923 2.07021 2.63891 2.07232 2.65637 2.06952 2.67602 2.06989 2.70300 2.07014 2.06946 2.65361 2.06410 1.77068 2.22626 2.02512 2.03180 2.13205 2.04165 2.10948 2.15716 2.04429 2.08173 2.07888 2.14188 2.06243 2.07536 2.08455 2.12327 2.13308 2.07510 2.07500 2.14713 2.04081 2.09524 2.11545 2.06960 2.09814 2.10547 2.08104 2.09668 2.11185 2.08780 2.08353 2.11244 2.06940 2.10135 2.08948 2.09519 2.09851 2.11902 2.08666 2.07750 2.10616 2.09000 2.08703 2.08895 2.10230 2.09193 2.06684 2.08375 2.13260 2.05503 2.11129 2.11687 0.00059 -3.14112 -0.00060 3.14112 -0.00051 3.14108 3.14141 -0.00018 0.00050 -3.14108 -3.14143 0.00018 -0.00015 3.14145 3.14157 -0.00002 -3.14143 0.00013 0.00005 -3.14158 3.14157 -0.00002 -0.00003 3.14156 -0.00003 3.14155 3.14159 -0.00001 -3.14156 0.00006 0.00000 -3.14157 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00016 -3.14156 -3.14144 0.00003 -3.14158 0.00002 0.00002 -3.14156 3.14142 -0.00014 -0.00005 3.14158 0.00004 -3.14156 -3.14155 0.00003 0.00001 -3.14158 3.14157 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14156 -0.00005 -0.00004 3.14154 0.00003 -3.14155 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -3.14159 -0.00001 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000129 0.004906 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.175948e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 18 4 9 5 8 20 5 6 10 7 12 11 13 9 14 15 11 21 22 16 23 17 24 18 25 19 26 17 27 28 19 29 1.8232 1.8478 1.839 1.4111 1.4047 1.0201 1.405 1.4358 1.4347 1.4525 1.4371 1.4309 1.4318 1.4226 1.419 1.4078 1.3904 1.0973 1.0955 1.3968 1.0955 1.3966 1.0967 1.4061 1.0954 1.4158 1.0954 1.4303 1.0956 1.0952 1.4044 1.0925 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 5 5 8 2 2 5 3 3 4 4 4 7 6 6 11 3 3 9 2 2 8 5 5 11 7 7 10 6 6 16 7 7 17 8 8 18 9 9 19 12 12 17 13 13 16 1 1 14 15 15 18 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 17 17 17 18 18 18 19 19 19 9 8 20 20 5 6 6 4 10 10 7 12 12 11 13 13 9 14 14 8 15 15 11 21 21 10 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 14 19 19 18 29 29 101.4243 127.585 116.0256 116.3894 122.2108 117.0399 120.7493 123.5458 117.1174 119.3368 119.1609 122.6934 118.1457 118.9292 119.4419 121.6289 122.1656 118.9068 118.9276 123.0686 116.9901 119.9413 121.2296 118.5282 120.2421 120.5941 119.2339 120.1719 121.0177 119.6222 119.3601 121.0491 118.5437 120.4073 119.8043 119.9837 120.2121 121.4658 119.5377 118.9965 120.6687 119.7657 119.5657 119.677 120.4782 119.8449 118.4871 119.4603 122.0526 117.8084 120.9284 121.2633 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 9 4 4 8 8 20 20 5 5 20 20 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 4 4 7 7 6 6 13 13 6 6 11 11 3 3 14 14 3 3 9 9 2 2 8 8 5 5 21 21 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 12 12 27 27 1 1 14 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 18 18 18 4 4 9 9 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 5 6 8 15 4 10 4 10 9 14 9 14 3 10 3 10 7 12 7 12 11 21 11 21 11 13 11 13 16 23 16 23 10 22 10 22 17 24 17 24 2 15 2 15 18 25 18 25 19 26 19 26 7 22 7 22 17 27 17 27 16 28 16 28 1 19 1 19 18 29 18 29 13 28 13 28 15 29 15 0.0289 -179.9767 -0.0292 179.9764 -0.0236 179.9749 179.9816 -0.0198 0.0234 -179.9746 -179.9819 0.0201 -0.0079 179.9936 179.9979 -0.0006 -179.991 0.0071 0.0035 -179.9984 179.9986 -0.0028 -0.0028 179.9958 -0.0031 179.9971 179.9987 -0.0011 -179.9973 0.0039 0.0009 -179.9979 -0.0002 180.0012 179.9996 0.001 0.0005 -179.9998 180.0007 0.0004 0.0082 -179.9975 -179.9938 0.0005 -179.9994 0.0022 0.0026 -179.9958 179.9918 -0.0063 -0.0028 179.9991 0.0032 -179.9982 -179.9954 0.0032 0.0 -179.9994 179.9988 -0.0007 0.0004 -180.0 -179.9993 0.0003 179.9978 -0.0034 -0.0039 179.9949 0.0021 -179.998 180.0002 0.0001 -0.0007 179.9998 179.9988 -0.0008 -180.0001 -0.0001 0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6958999999998 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242850 0.000000 5.105500 3.113648 0.000000 6.947835 1.750671 2.462863 0.000000 6.439377 2.751453 1.416025 1.381780 0.000000 8.373776 2.708137 3.767270 1.429000 2.447861 0.000000 9.204639 4.034066 4.235922 2.450221 2.821770 1.422672 0.000000 3.993914 2.776106 1.408367 2.986466 2.506977 4.414696 5.215267 0.000000 4.493891 1.750711 2.467659 2.766572 2.975029 4.100811 5.211988 1.410640 0.000000 7.509045 4.081601 2.427876 2.442970 1.437888 2.840819 2.439140 3.765540 4.403764 0.000000 8.791681 4.558442 3.686251 2.808594 2.427177 2.465628 1.431607 4.925589 5.308828 1.368616 0.000000 9.164837 3.009619 4.975916 2.513559 3.771257 1.431660 2.454031 5.357313 4.699459 4.271732 3.765131 0.000000 10.615829 5.169741 5.665076 3.760261 4.251070 2.464919 1.429308 6.622451 6.518450 3.742483 2.488767 2.813588 0.000000 2.686874 4.073274 2.421054 4.390906 3.759130 5.816649 6.548082 1.411104 2.437324 4.837130 6.106103 6.763779 7.969029 0.000000 3.990439 2.682576 3.736259 4.067869 4.366706 5.310530 6.515179 2.437127 1.392300 5.792596 6.691563 5.676270 7.767002 2.818206 0.000000 10.529983 4.380351 6.185750 3.758188 4.883528 2.435830 2.810278 6.684580 6.072181 5.081688 4.241860 1.373687 2.421954 8.095089 7.037559 0.000000 11.202986 5.308170 6.484153 4.257916 5.084759 2.829647 2.432978 7.240559 6.874650 4.871792 3.741682 2.432770 1.372531 8.637172 7.988535 1.424056 0.000000 1.728826 4.514299 3.687440 5.278612 4.912690 6.695608 7.602423 2.407963 2.765065 6.112991 7.322199 7.442850 8.994570 1.394754 2.401001 8.810623 9.519538 0.000000 2.693305 4.002971 4.227809 5.184700 5.189267 6.518958 7.622338 2.819711 2.422183 6.542922 7.603778 7.012558 8.940274 2.448998 1.401745 8.382319 9.268434 1.393450 0.000000 5.114318 4.132878 1.019270 3.351484 2.090565 4.538252 4.756530 2.085147 3.364480 2.556217 3.920826 5.835610 6.161062 2.571065 4.520991 6.974028 7.119660 3.957735 4.771725 0.000000 7.424799 4.940330 2.627262 3.420748 2.189501 3.928853 3.431095 4.035278 4.950617 1.088146 2.140232 5.359872 4.626944 4.847607 6.299601 6.145124 5.841559 6.209779 6.853526 2.310490 0.000000 9.644248 5.649684 4.565742 3.900132 3.425364 3.444776 2.175117 5.879168 6.361568 2.139160 1.091619 4.626992 2.699205 6.975932 7.750024 4.862034 4.066663 8.246863 8.613726 4.619695 2.477294 0.000000 8.802390 2.563543 5.137002 2.766370 4.141053 2.191497 3.446668 5.225496 4.313834 4.930572 4.651747 1.091325 3.904763 6.588018 5.076291 2.134145 3.419553 7.074844 6.461788 6.086706 6.002071 5.590353 0.000000 11.307282 6.144829 6.249976 4.621505 4.870628 3.443256 2.173379 7.338211 7.385201 4.065131 2.700763 3.903019 1.089481 8.629719 8.680600 3.418725 2.145465 9.739819 9.795260 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97429 1.01001 1.08609 0.92642 1.78511 1.80154 1.80240 0.22816 0.22705 0.22766 0.70554 0.91224 0.91570 0.56939 0.91307 0.96876 0.74100 1.22740 0.97732 1.00652 1.07877 0.83404 1.79005 1.79750 1.81101 0.21123 0.21064 0.20868 0.60600 0.69501 0.86448 0.25762 0.50437 0.90607 1.15902 0.83125 0.80842 0.77397 0.95387 0.97289 1.21525 0.12210 0.20985 0.49633 1.17417 0.81381 0.72830 0.73358 0.91728 0.88301 0.86821 0.12369 0.05456 0.29443 1.17430 0.81397 0.76035 0.26959 0.82673 0.94624 0.82563 -0.03964 -0.38832 0.17471 1.17428 0.81375 0.75057 0.44474 0.90574 0.93160 0.79541 -0.20919 -0.13968 0.19571 1.17430 0.81381 0.75497 0.43084 0.92570 0.91733 0.78519 -0.17020 -0.26248 0.20469 1.17433 0.81398 0.76467 0.25500 0.89026 0.88763 0.81498 -0.19559 -0.22476 0.17377 1.17421 0.81394 0.73892 0.64618 0.88069 0.92325 0.85775 0.01561 0.06026 0.27710 1.17430 0.81406 0.74567 0.55086 0.93386 0.91410 0.79956 0.12991 0.14245 0.26281 1.17434 0.81399 0.75260 0.53706 0.93905 0.92786 0.76484 0.18791 0.12233 0.24449 1.17432 0.81399 0.75081 0.53578 0.94261 0.92598 0.77028 0.07347 0.13045 0.25272 1.17435 0.81397 0.75421 0.53605 0.92019 0.94985 0.75907 0.09112 0.18596 0.24742 1.17425 0.81408 0.74195 0.53244 0.89837 0.93479 0.82857 0.02412 0.21452 0.25225 1.17432 0.81407 0.75085 0.53095 0.91246 0.94394 0.78017 -0.02543 0.16541 0.22628 1.17438 0.81408 0.75471 0.52550 0.93051 0.93741 0.75230 -0.00767 0.12571 0.23994 1.17437 0.81413 0.75332 0.52101 0.94230 0.92171 0.76384 0.15268 -0.03642 0.24529 1.17437 0.81398 0.75511 0.59212 0.80589 0.95107 0.84260 -0.07243 -0.00169 0.25102 1.17432 0.81412 0.74917 0.50611 0.93301 0.90970 0.79872 0.11608 0.01500 0.23390 0.49696 0.19385 0.51897 0.24867 0.51753 0.24021 0.51729 0.23306 0.51944 0.23509 0.51464 0.22768 0.51452 0.23666 0.51867 0.24957 0.51920 0.24741 0.51374 0.22672 -1.5316 -1.7193 0.0025 2.3026 -123.5642 -104.9577 -131.5457 1.4121 0.0074 -0.0101 -3.5416 15.0649 -11.5232 1.4121 0.0074 -0.0101 -263.9613 -34.1889 0.0005 -35.3059 12.8140 -0.0188 -35.2743 -7.6231 0.0191 -0.0217 -8619.8292 -1251.3683 -148.1405 132.3305 0.1454 43.2199 -0.0658 -0.0073 -0.0018 -1479.3957 -1567.7501 -292.8449 -0.0367 0.0294 10.9592 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 0 273.6958999999998 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466011 0.000000 5.209465 3.193345 0.000000 7.135957 1.847832 2.481236 0.000000 6.560741 2.855933 1.411108 1.405022 0.000000 8.571453 2.808619 3.785277 1.435814 2.469518 0.000000 9.387595 4.170671 4.271346 2.490697 2.862559 1.452466 0.000000 4.112954 2.874173 1.404689 3.044849 2.526335 4.478420 5.289126 0.000000 4.629205 1.839006 2.474822 2.853523 3.023963 4.207430 5.334776 1.422630 0.000000 7.595711 4.181593 2.428032 2.451088 1.434734 2.842115 2.450694 3.774933 4.447130 0.000000 8.923058 4.691284 3.716355 2.844241 2.461786 2.483489 1.430873 4.976394 5.402942 1.390442 0.000000 9.404378 3.083156 5.001355 2.521117 3.798561 1.437132 2.478771 5.437471 4.823599 4.278490 3.783476 0.000000 10.805782 5.294290 5.703157 3.796035 4.294267 2.490847 1.431836 6.699072 6.645281 3.766429 2.499273 2.834261 0.000000 2.783258 4.175271 2.431824 4.455370 3.779138 5.884631 6.618142 1.419008 2.447528 4.841233 6.148178 6.854236 8.042441 0.000000 4.103031 2.777387 3.749414 4.181693 4.429614 5.457396 6.672188 2.450532 1.407826 5.847658 6.806294 5.858406 7.934840 2.811760 0.000000 10.789180 4.473856 6.235407 3.792803 4.936164 2.466833 2.843292 6.786864 6.219481 5.112979 4.274047 1.396810 2.444221 8.205864 7.244423 0.000000 11.438277 5.424296 6.539251 4.302341 5.144440 2.866922 2.462396 7.340446 7.021870 4.913089 3.775725 2.456608 1.396593 8.739490 8.186603 1.430295 0.000000 1.823179 4.642912 3.718076 5.386175 4.966043 6.815663 7.721256 2.444204 2.806136 6.145963 7.401478 7.595333 9.119764 1.406096 2.414951 8.984510 9.679568 0.000000 2.795526 4.121954 4.261275 5.310047 5.260721 6.669498 7.777497 2.857011 2.463175 6.599718 7.715650 7.199876 9.105334 2.458752 1.415778 8.593927 9.467629 1.404413 0.000000 5.181879 4.213432 1.020123 3.361896 2.072464 4.541973 4.768343 2.070655 3.365558 2.538390 3.926589 5.848670 6.177193 2.565138 4.520639 7.008611 7.156428 3.965468 4.786011 0.000000 7.456496 5.038828 2.618329 3.434955 2.183198 3.939270 3.447764 4.020716 4.972024 1.097313 2.162020 5.375784 4.658174 4.819586 6.323156 6.185742 5.892030 6.202770 6.872877 2.277840 0.000000 9.742238 5.786708 4.587312 3.939688 3.454614 3.475768 2.185968 5.917106 6.449221 2.159732 1.095460 4.661324 2.729468 6.998320 7.856358 4.911827 4.120802 8.304624 8.710447 4.612685 2.493684 0.000000 9.064016 2.598553 5.159333 2.766017 4.163571 2.195832 3.475890 5.307443 4.435234 4.934848 4.673205 1.095458 3.929583 6.686968 5.267324 2.156748 3.445032 7.240838 6.661735 6.100923 6.014632 5.625981 0.000000 11.483553 6.281848 6.296840 4.667967 4.922813 3.477517 2.180260 7.417150 7.514985 4.102894 2.718219 3.930923 1.096691 8.701515 8.846954 3.444463 2.168790 9.859537 9.956319 6.624859 4.810031 2.487912 5.026269 0.000000 2.901968 5.055970 2.660317 5.014506 4.070462 6.397063 6.924631 2.183376 3.443854 4.861931 6.237097 7.505104 8.355405 1.095409 3.907124 8.807294 9.192063 2.174199 3.445392 2.348645 4.592092 6.960763 7.464777 8.899590 0.000000 4.964948 2.865705 4.638448 4.566474 5.097860 5.673159 7.006364 3.441259 2.168516 6.532564 7.344227 5.803357 8.159994 3.907176 1.095416 7.140512 8.226104 3.407591 2.169781 5.488021 7.127216 8.424959 5.042003 9.140998 5.002535 0.000000 11.478755 5.040603 7.155918 4.679131 5.912104 3.457329 3.938828 7.578142 6.857400 6.183592 5.369603 2.161195 3.432333 8.989998 7.744407 1.095559 2.189143 9.658681 9.135030 7.978708 7.263746 5.990036 2.477808 4.345485 9.663931 7.493201 0.000000 12.533423 6.476053 7.615982 5.397501 6.214669 3.962015 3.456935 8.435135 8.104674 5.889633 4.664761 3.442753 2.168277 9.832827 9.247730 2.191849 1.095169 10.773387 10.543690 8.204054 6.818552 4.826572 4.339599 2.507156 10.272662 9.244845 2.515883 0.000000 2.941589 4.963855 5.353731 6.304391 6.334891 7.624496 8.788267 3.949504 3.453498 7.686126 8.782843 8.041370 10.087557 3.450151 2.188127 9.422912 10.373805 2.181386 1.092493 5.860150 7.964458 9.788216 7.408481 10.968456 4.347940 2.508380 9.884583 11.435855 0.000000 1.0148829 0.1461450 0.1277489 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= 208 212 212 213 213 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 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= 10153 NPrTT= 51148 LenC2= 8663 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 209 209 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1527.19804582837 -1527.26204958129 -0.064003752920 -1527.42607262238 -0.164023041085 -1526.82581397000 0.600258652380 -1527.44022368461 -0.614409714609 -1527.51135021051 -0.071126525902 -1527.51181215224 -0.000461941736 -1527.51186426083 -0.000052108592 -1527.51189050972 -0.000026248886 -1527.51189348129 -0.000002971567 -1527.51193209064 -0.000038609356 -1527.51193236122 -0.000000270580 -1527.51193218617 0.000000175050 -1527.51193242673 -0.000000240555 -1527.51193243180 -0.000000005075 -1527.51193243211 -0.000000000305 -1527.51193243219 -0.000000000082 -1527.51193243218 0.000000000005 -1527.51193243 18 1.522749229173e+03 -6.598964257251e+03 2.046321953043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02596030e-01 -6.76419722e-01 9.67716149e-04 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 16 7 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 0.042784415 -0.014272356 -0.000006576 -0.012115708 0.049583381 0.000018519 -0.003264523 0.008002578 0.000064616 -0.016759903 -0.011024665 -0.000010739 0.007289220 -0.026110393 -0.000020523 0.006080760 0.004957482 0.000005993 -0.010096733 -0.014284919 -0.000007802 0.002375917 -0.015938485 -0.000021802 0.012335725 -0.012015889 -0.000011691 0.014511112 0.006957545 0.000010618 -0.018757738 0.000560679 0.000003303 0.015172088 0.001195970 0.000002019 0.007059153 -0.014405117 0.000004750 -0.007716019 0.004218709 0.000005694 0.004909897 0.006071593 0.000002714 -0.015322566 0.005180302 -0.000002727 -0.009806765 0.013846110 -0.000002701 -0.017924048 0.007354678 0.000011507 0.003061775 0.007466323 -0.000006256 -0.000388002 0.000628651 -0.000026970 0.003026900 -0.004670867 -0.000005047 -0.001809133 -0.002253982 -0.000001715 0.001768087 0.001610215 0.000000203 -0.002684018 -0.003845464 -0.000001661 0.000043539 -0.004711583 -0.000003296 -0.001407215 0.000845141 0.000001228 -0.000473151 0.003822331 -0.000000645 -0.004767731 -0.000184455 -0.000000229 0.002874665 0.001416487 -0.000000784 0.049583381 0.010252042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.52673633852 -1527.52678594946 -0.000049610945 -1527.52676053375 0.000025415717 -1527.52679780440 -0.000037270657 -1527.52679912071 -0.000001316306 -1527.52679915203 -0.000000031318 -1527.52679916858 -0.000000016549 -1527.52679916899 -0.000000000415 -1527.52679916920 -0.000000000212 -1527.52679916924 -0.000000000030 -1527.52679916920 0.000000000034 -1527.52679917 11 1.521741159824e+03 -6.546969733993e+03 2.020881653191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.705508 -88.108966 -14.050013 -9.978491 -9.972219 -9.971238 -9.953690 -9.948442 -9.929292 -9.927181 -9.926182 -9.922975 -9.922467 -9.920906 -9.917362 -9.911837 -9.911755 -9.909735 -9.909627 -9.184542 -7.710306 -7.010325 -6.996530 -6.996246 -5.733653 -5.728559 -5.719195 -0.900027 -0.815804 -0.804141 -0.775455 -0.758587 -0.735636 -0.704742 -0.699558 -0.671843 -0.665270 -0.630491 -0.598845 -0.585249 -0.567311 -0.547286 -0.524379 -0.505070 -0.491160 -0.465935 -0.456925 -0.444248 -0.430519 -0.415858 -0.405366 -0.400127 -0.397412 -0.394427 -0.380304 -0.374841 -0.362703 -0.359669 -0.347235 -0.334641 -0.334183 -0.318620 -0.312496 -0.304947 -0.291950 -0.289434 -0.276092 -0.272000 -0.245489 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-0.00828 -0.03129 -0.02869 0.00633 -0.01648 -0.00685 -0.01580 0.03356 0.05925 0.00002 -0.04598 -0.01743 -0.05257 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97459 1.01034 1.08775 0.92921 1.78438 1.80063 1.80256 0.22872 0.22745 0.22790 0.68973 0.89657 0.91466 0.61501 0.92122 0.98342 0.74105 1.22732 0.97847 1.00618 1.08380 0.86491 1.78849 1.79513 1.81148 0.21191 0.21142 0.20902 0.57895 0.65765 0.86467 0.30588 0.53068 0.93583 1.15902 0.83125 0.80992 0.76885 0.95580 0.97651 1.21087 0.11349 0.20859 0.49115 1.17430 0.81384 0.72451 0.76630 0.89572 0.84861 0.85554 0.12285 0.05985 0.28947 1.17432 0.81401 0.76097 0.28616 0.82630 0.94141 0.82184 -0.03690 -0.39006 0.18093 1.17432 0.81378 0.74989 0.47100 0.89960 0.92385 0.78878 -0.22846 -0.16306 0.20150 1.17434 0.81384 0.75452 0.44387 0.91989 0.90942 0.78343 -0.17572 -0.26252 0.20791 1.17434 0.81401 0.76435 0.27485 0.88309 0.88743 0.81462 -0.17859 -0.23256 0.17886 1.17433 0.81396 0.73498 0.67785 0.85147 0.90495 0.84280 0.03967 0.02489 0.27340 1.17432 0.81408 0.74486 0.56211 0.92697 0.90767 0.79922 0.13220 0.13526 0.26666 1.17437 0.81402 0.75213 0.55083 0.92929 0.92766 0.76101 0.19256 0.11807 0.24607 1.17435 0.81401 0.75045 0.55382 0.93258 0.92139 0.76644 0.09038 0.12778 0.25654 1.17438 0.81400 0.75320 0.55295 0.91475 0.94115 0.75642 0.08255 0.18748 0.25128 1.17427 0.81410 0.74225 0.54091 0.88951 0.93310 0.82643 0.01189 0.21183 0.25566 1.17436 0.81409 0.75185 0.54009 0.90155 0.94287 0.77532 -0.03224 0.16607 0.23326 1.17442 0.81411 0.75481 0.53533 0.92078 0.93337 0.74848 0.00183 0.11825 0.24382 1.17440 0.81416 0.75335 0.53179 0.93774 0.91160 0.75929 0.14798 -0.02910 0.24909 1.17449 0.81400 0.75068 0.63233 0.77228 0.93086 0.83226 -0.06250 -0.02569 0.24938 1.17435 0.81414 0.75009 0.52068 0.92713 0.90459 0.79475 0.12062 0.01630 0.23796 0.49758 0.19423 0.51524 0.25986 0.51514 0.24307 0.51556 0.24063 0.51609 0.24148 0.51101 0.23749 0.51317 0.24239 0.51585 0.25514 0.51580 0.25403 0.51084 0.22963 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 S N 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 -0.061983 0.197160 -0.525457 -0.550994 0.621030 0.368786 0.431012 0.619592 -0.338307 -0.463351 -0.465991 -0.387745 -0.428147 -0.399958 -0.267216 -0.245193 -0.250296 -0.068092 -0.260620 0.308191 0.224897 0.241791 0.243802 0.242429 0.251505 0.244440 0.229015 0.230167 0.259531 0.00000 -7.44384913e-01 -6.62627746e-01 2.93535152e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8920 -1.6842 0.0001 2.5331 -124.9593 -105.0207 -132.5169 2.6129 0.0031 -0.0037 -4.1270 15.8116 -11.6846 2.6129 0.0031 -0.0037 -288.2960 -34.8541 -0.0157 -38.1006 18.9136 -0.0192 -36.9735 -8.6333 -0.0035 -0.0073 -9029.4464 -1291.9763 -150.2269 199.3531 0.0422 75.4545 -0.0221 -0.0598 0.0072 -1535.7011 -1638.3542 -301.0512 -0.0311 0.0007 20.0077 0 -1527.5267992 4.019E-9 2.914E-4 -3.0683249,11.7555126,-8.6871877,1.9426219,0.0023315,-0.0027851 C01 [X(C16H10Cl1N1S1)] -0.7443849 -0.6626277 0.0000294 @ 0.000139132 -0.000034664 -0.000000267 0.000258919 -0.000179166 0.000002229 0.000081492 -0.000237826 0.000006901 -0.000654072 -0.000832153 -0.000001535 0.000454929 0.000979412 -0.000001980 0.000278660 0.000482297 -0.000000127 -0.000086043 0.000046422 0.000000292 -0.000827405 0.000577011 -0.000002675 0.000484725 -0.000160452 -0.000001368 -0.000370829 -0.000391197 -0.000000607 0.000406550 0.000066462 -0.000000164 -0.000102894 -0.000102731 0.000000507 -0.000083676 0.000041715 -0.000000370 0.000747027 -0.000574919 -0.000000076 -0.000554112 0.000241547 -0.000000236 0.000205024 0.000012345 -0.000000356 0.000042225 -0.000169079 -0.000000022 -0.000984765 0.000238658 0.000000052 0.000635584 -0.000042946 0.000000268 -0.000037192 0.000052151 -0.000003478 -0.000100232 0.000013443 0.000001413 0.000020635 -0.000033912 0.000000037 0.000037334 0.000006825 0.000000174 0.000008118 0.000050364 -0.000000006 0.000025728 0.000168268 0.000001276 -0.000011340 -0.000045002 -0.000000235 0.000034953 -0.000048958 0.000000091 0.000033436 -0.000036804 0.000000041 -0.000081912 -0.000087110 0.000000222 273.6958999999998 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237062 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H10ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6958999999998 0 1 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22846.inp" -scrdir="/scratch/" chk=000237062-Freq.chk nprocshared=4 mem=3GB #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 000237062 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 32 14 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 34.9688527 31.9720718 14.0030740 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 3 0 2 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 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| 0.000975 0.000287 0.006518 0.001955 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.361973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.8200778900 226 520 226 73 73 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 0 273.6958999999998 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466011 0.000000 5.209465 3.193345 0.000000 7.135957 1.847833 2.481236 0.000000 6.560741 2.855933 1.411108 1.405022 0.000000 8.571454 2.808619 3.785277 1.435814 2.469519 0.000000 9.387595 4.170671 4.271347 2.490696 2.862560 1.452466 0.000000 4.112955 2.874173 1.404689 3.044849 2.526335 4.478420 5.289126 0.000000 4.629205 1.839005 2.474822 2.853523 3.023962 4.207430 5.334776 1.422630 0.000000 7.595711 4.181593 2.428033 2.451087 1.434734 2.842115 2.450693 3.774933 4.447130 0.000000 8.923059 4.691285 3.716356 2.844241 2.461787 2.483490 1.430873 4.976395 5.402942 1.390442 0.000000 9.404378 3.083157 5.001355 2.521117 3.798562 1.437131 2.478771 5.437471 4.823599 4.278489 3.783476 0.000000 10.805783 5.294291 5.703158 3.796035 4.294268 2.490848 1.431836 6.699073 6.645281 3.766429 2.499274 2.834261 0.000000 2.783259 4.175270 2.431823 4.455370 3.779137 5.884630 6.618142 1.419008 2.447527 4.841233 6.148178 6.854236 8.042441 0.000000 4.103031 2.777387 3.749415 4.181693 4.429615 5.457396 6.672188 2.450532 1.407826 5.847658 6.806295 5.858406 7.934841 2.811760 0.000000 10.789181 4.473857 6.235407 3.792803 4.936165 2.466832 2.843291 6.786864 6.219481 5.112978 4.274047 1.396811 2.444221 8.205864 7.244424 0.000000 11.438278 5.424297 6.539252 4.302341 5.144441 2.866922 2.462397 7.340447 7.021870 4.913089 3.775725 2.456608 1.396593 8.739490 8.186603 1.430295 0.000000 1.823179 4.642912 3.718076 5.386175 4.966043 6.815663 7.721256 2.444204 2.806136 6.145964 7.401478 7.595332 9.119765 1.406097 2.414950 8.984510 9.679569 0.000000 2.795526 4.121953 4.261275 5.310047 5.260720 6.669497 7.777497 2.857010 2.463174 6.599717 7.715650 7.199875 9.105334 2.458753 1.415778 8.593926 9.467629 1.404413 0.000000 5.181879 4.213432 1.020123 3.361896 2.072463 4.541974 4.768344 2.070655 3.365558 2.538391 3.926590 5.848670 6.177193 2.565138 4.520639 7.008611 7.156429 3.965468 4.786010 0.000000 7.456497 5.038829 2.618330 3.434955 2.183198 3.939270 3.447764 4.020716 4.972024 1.097314 2.162020 5.375784 4.658175 4.819586 6.323156 6.185742 5.892030 6.202771 6.872877 2.277841 0.000000 9.742238 5.786708 4.587312 3.939687 3.454614 3.475769 2.185968 5.917106 6.449221 2.159732 1.095459 4.661324 2.729468 6.998320 7.856358 4.911827 4.120803 8.304624 8.710446 4.612685 2.493684 0.000000 9.064016 2.598554 5.159333 2.766017 4.163571 2.195832 3.475890 5.307443 4.435235 4.934848 4.673205 1.095458 3.929582 6.686968 5.267324 2.156748 3.445032 7.240838 6.661734 6.100923 6.014632 5.625980 0.000000 11.483554 6.281849 6.296841 4.667967 4.922814 3.477517 2.180260 7.417151 7.514986 4.102894 2.718219 3.930924 1.096691 8.701516 8.846954 3.444463 2.168790 9.859538 9.956319 6.624860 4.810032 2.487912 5.026269 0.000000 2.901968 5.055970 2.660317 5.014506 4.070462 6.397063 6.924632 2.183376 3.443854 4.861932 6.237098 7.505104 8.355406 1.095409 3.907125 8.807294 9.192063 2.174200 3.445392 2.348645 4.592093 6.960764 7.464777 8.899591 0.000000 4.964949 2.865705 4.638449 4.566474 5.097860 5.673159 7.006365 3.441259 2.168516 6.532564 7.344228 5.803357 8.159995 3.907177 1.095416 7.140512 8.226104 3.407591 2.169781 5.488021 7.127216 8.424959 5.042003 9.140998 5.002535 0.000000 11.478756 5.040604 7.155918 4.679131 5.912105 3.457329 3.938828 7.578142 6.857401 6.183592 5.369604 2.161196 3.432333 8.989998 7.744408 1.095559 2.189142 9.658681 9.135030 7.978708 7.263746 5.990036 2.477809 4.345485 9.663932 7.493201 0.000000 12.533423 6.476053 7.615982 5.397501 6.214669 3.962014 3.456934 8.435135 8.104673 5.889632 4.664761 3.442753 2.168276 9.832827 9.247730 2.191848 1.095168 10.773387 10.543689 8.204054 6.818551 4.826572 4.339598 2.507156 10.272662 9.244844 2.515882 0.000000 2.941589 4.963855 5.353731 6.304392 6.334891 7.624496 8.788267 3.949503 3.453498 7.686127 8.782844 8.041370 10.087558 3.450151 2.188127 9.422912 10.373806 2.181385 1.092494 5.860150 7.964459 9.788216 7.408482 10.968456 4.347940 2.508380 9.884584 11.435855 0.000000 C16H10ClNS 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 0 273.6958999999998 AuxInfo=1/0/N:17,16,13,12,11,19,10,15,14,7,18,6,5,8,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:29ClSNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3s4;s4;s6;s3;s2s8;s5;s7s10;s6;s7;s8;s9;s12;s13s16;s1s14;s15s18;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0148829 0.1461450 0.1277489 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= 10153 NPrTT= 51148 LenC2= 8663 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 209 209 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1527.23491806786 -1527.28134934585 -0.046431277988 -1527.44439620987 -0.163046864024 -1526.85695701984 0.587439190033 -1527.45669845934 -0.599741439504 -1527.52619485238 -0.069496393039 -1527.52663804030 -0.000443187917 -1527.52667934849 -0.000041308192 -1527.52669599166 -0.000016643174 -1527.52669886991 -0.000002878245 -1527.52682374464 -0.000124874728 -1527.52682396196 -0.000000217326 -1527.52682369263 0.000000269337 -1527.52682408032 -0.000000387697 -1527.52682409033 -0.000000010009 -1527.52682409091 -0.000000000573 -1527.52682409096 -0.000000000053 -1527.52682409096 0.000000000003 -1527.52682409 18 1.521741071987e+03 -6.546969583424e+03 2.020881609457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857026. 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= 25651 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= 1.24D-14 1.11D-09 XBig12= 1.15D+03 1.84D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.24D-14 1.11D-09 XBig12= 1.35D+02 1.57D+00. 87 vectors produced by pass 2 Test12= 1.24D-14 1.11D-09 XBig12= 1.69D+00 2.20D-01. 87 vectors produced by pass 3 Test12= 1.24D-14 1.11D-09 XBig12= 9.29D-04 3.31D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.11D-09 XBig12= 3.79D-07 5.70D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.11D-09 XBig12= 3.79D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.11D-09 XBig12= 5.32D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.129 6.856 211.785 -0.007 -0.004 73.948 748.955 38.400 511.405 -0.016 -0.013 110.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.600S 2018-01-10T12:53:39.000+01:00 -100.70550 -88.10897 -14.05001 -9.97849 -9.97222 -9.97124 -9.95369 -9.94844 -9.92929 -9.92718 -9.92618 -9.92297 -9.92247 -9.92091 -9.91736 -9.91184 -9.91175 -9.90974 -9.90963 -9.18454 -7.71031 -7.01032 -6.99653 -6.99624 -5.73365 -5.72856 -5.71920 -0.90003 -0.81581 -0.80414 -0.77545 -0.75859 -0.73564 -0.70474 -0.69956 -0.67184 -0.66527 -0.63049 -0.59885 -0.58525 -0.56731 -0.54729 -0.52438 -0.50507 -0.49116 -0.46594 -0.45693 -0.44425 -0.43052 -0.41586 -0.40536 -0.40013 -0.39741 -0.39443 -0.38030 -0.37484 -0.36270 -0.35967 -0.34724 -0.33464 -0.33418 -0.31862 -0.31250 -0.30495 -0.29195 -0.28943 -0.27609 -0.27200 -0.24549 -0.24058 -0.21372 -0.20934 -0.16050 -0.07950 -0.05437 -0.05336 -0.03142 -0.01971 -0.00717 -0.00423 0.01121 0.04351 0.04606 0.09057 0.09707 0.10393 0.11150 0.12390 0.12821 0.13072 0.13209 0.14310 0.15288 0.16415 0.16624 0.18404 0.19531 0.20068 0.21163 0.21780 0.22228 0.22872 0.24324 0.24720 0.25205 0.26310 0.26477 0.28580 0.28929 0.29414 0.30289 0.30643 0.32080 0.32512 0.32840 0.33277 0.33717 0.34308 0.34660 0.35167 0.35703 0.35887 0.35909 0.36670 0.37026 0.37986 0.38328 0.38799 0.38935 0.39790 0.39926 0.40149 0.40905 0.41345 0.41917 0.42983 0.43832 0.45231 0.45958 0.46272 0.47087 0.47401 0.47657 0.50372 0.51710 0.52723 0.55108 0.57038 0.57650 0.57922 0.58344 0.58704 0.60476 0.61007 0.62226 0.63553 0.64459 0.65828 0.68900 0.69271 0.69610 0.71455 0.71969 0.72687 0.75716 0.77448 0.80186 0.82158 0.83811 0.86047 0.89082 0.90741 0.92382 0.94810 0.95052 0.95335 0.96436 0.97784 0.99721 1.00942 1.01681 1.02978 1.03966 1.08118 1.10915 1.13138 1.15368 1.16589 1.17482 1.18588 1.21241 1.23993 1.26780 1.29764 1.32677 1.41459 1.42767 1.45553 1.48331 5.11626 5.17639 5.33698 5.87268 5.90516 5.90789 7.54535 8.81174 22.24476 22.28825 22.46972 22.51314 22.56496 22.56805 22.57394 22.60446 22.64674 22.66722 22.67869 22.68477 22.73743 22.75789 22.77073 22.79847 31.51446 191.82358 217.71377 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 S N 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 -0.061980 0.197202 -0.525443 -0.551057 0.620996 0.368811 0.431039 0.619524 -0.338220 -0.463334 -0.465984 -0.387796 -0.428157 -0.399971 -0.267224 -0.245203 -0.250298 -0.068091 -0.260616 0.308187 0.224901 0.241805 0.243806 0.242431 0.251507 0.244442 0.229019 0.230169 0.259533 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 19 Cl S N C C C C C C C C C C C C C C C C -0.061980 0.197202 -0.217255 -0.551057 0.620996 0.368811 0.431039 0.619524 -0.338220 -0.238433 -0.224179 -0.143990 -0.185726 -0.148464 -0.022782 -0.016184 -0.020129 -0.068091 -0.001083 0.00000 -7.26809040e-01 6.81886755e-01 -2.95856623e-05 4.04128802e+02 6.85578189e+00 2.11784609e+02 -6.75471263e-03 -4.38467820e-03 7.39482317e+01 -24.1986 -0.0020 -0.0019 -0.0017 2.5381 4.0833 5.0615 61.8626 100.0787 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 -24.0411 61.8611 100.0786 116.7866 116.8052 189.3437 193.9080 221.7224 282.0448 289.3558 313.9681 324.3268 370.9926 411.0568 417.2333 439.0455 451.1592 489.6505 515.1266 526.1102 527.4215 538.4940 550.3697 575.1527 640.5902 653.5565 659.2885 702.6591 704.9110 743.6146 753.0612 785.8102 795.4227 807.7469 812.1492 847.0083 872.1704 889.5841 926.7329 939.0944 940.7608 961.8791 986.7372 1010.1220 1035.6800 1043.3662 1087.8196 1132.8130 1137.6074 1164.0607 1177.4622 1230.3998 1239.0756 1250.1680 1270.6528 1288.7949 1330.7286 1365.8401 1390.7914 1402.7021 1420.9654 1429.5798 1471.9470 1479.2138 1496.6348 1521.2514 1578.4217 1580.4865 1597.5394 1614.9875 1636.8695 3112.7615 3122.6174 3131.2575 3142.0007 3144.0767 3146.7968 3148.8474 3164.2894 3183.4199 3560.4234 9.6481 5.6723 6.2347 5.9893 6.9696 9.1714 4.3798 4.5169 8.8415 5.3671 4.9697 8.9813 8.1064 3.0796 8.1454 2.8895 5.9196 7.9118 1.3315 3.4432 7.4086 3.2249 7.8210 4.0408 6.9581 6.6547 3.3173 7.2010 3.4497 6.3323 1.3399 2.7550 1.3471 5.5822 1.4941 1.5930 1.7191 6.1851 1.3495 7.1140 1.3546 1.4144 1.3407 4.4180 3.0666 4.0748 1.9458 1.4454 1.7567 1.2897 1.1066 1.7511 2.3009 1.4879 1.6989 1.9985 2.4862 3.2385 5.9802 3.0038 3.4830 4.5891 2.7948 3.3547 2.4750 3.1701 5.2858 7.3531 4.5961 6.2570 7.0866 1.0881 1.0863 1.0878 1.0902 1.0918 1.0947 1.0961 1.1005 1.0955 1.0761 0.0033 0.0128 0.0368 0.0481 0.0560 0.1937 0.0970 0.1308 0.4144 0.2648 0.2886 0.5566 0.6574 0.3066 0.8354 0.3282 0.7099 1.1176 0.2082 0.5615 1.2142 0.5510 1.3958 0.7876 1.6823 1.6747 0.8495 2.0947 1.0100 2.0630 0.4477 1.0023 0.5022 2.1459 0.5806 0.6734 0.7705 2.8839 0.6828 3.6964 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