Gaussian 09 GINC-KIMIK2080 CBGUSER 000274100 EM64L-G09RevD.01 12-Mar-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 205.55419999999992 0 1 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5619.inp" -scrdir="/scratch/" chk=000274100.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 000274100 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 12 11 13 7 11 7 8 11 7 9 10 15 12 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.7889 1.3779 1.4698 1.2096 1.2133 1.455 1.4983 1.4115 1.5253 1.5281 1.5298 1.1258 1.5292 1.1192 1.1157 1.0964 1.0997 1.0962 1.0964 1.0977 1.0987 1.1065 1.1078 1.512 1.1065 1.1045 1.0974 1.1013 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 7 7 7 9 9 10 3 3 5 5 5 5 12 12 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 4 1 1 1 8 8 24 2 2 2 14 14 26 13 13 13 28 28 29 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 8 11 11 9 10 15 10 15 15 5 6 6 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 8 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 116.603 117.1301 124.779 118.0823 108.672 108.1154 110.4045 112.149 108.8338 108.6668 115.7919 125.4525 118.7489 110.1528 108.8267 109.2697 110.4872 110.7791 107.2554 111.8028 111.6684 111.0218 106.9687 107.6203 107.5254 112.2879 110.6354 111.2355 107.2001 108.5072 106.7326 123.2498 109.7053 127.0438 107.7852 108.0031 107.9178 112.1584 111.8346 108.9762 109.9869 99.8761 108.5441 113.5287 112.915 111.1242 111.3882 111.2873 111.8307 107.2312 107.5746 107.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 8 8 11 11 7 7 7 11 11 11 7 7 8 8 9 9 10 10 15 15 7 7 7 10 10 10 15 15 15 7 7 7 9 9 9 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 26 26 26 27 27 27 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 13 13 13 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 5 14 26 27 3 6 3 6 12 16 17 12 16 17 2 4 2 4 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 30 1.0229 -179.3331 76.5233 -163.8397 -47.4645 0.7119 -178.396 -178.1973 2.6947 -98.4195 22.8471 139.6675 80.565 -158.1683 -41.3479 178.2556 -2.1174 -0.6441 178.9829 26.999 -153.987 -94.9574 84.0566 146.2921 -34.6939 63.6264 -56.1866 -176.1744 -176.9071 63.2799 -56.7079 -56.6451 -176.4582 63.554 55.7003 175.426 -66.1242 -64.0916 55.6341 174.0839 175.5495 -64.7248 53.725 -178.7029 62.5399 -60.24 61.0268 -57.7305 179.4897 -57.6888 -176.4461 60.774 171.5515 -68.8424 51.1386 60.6095 -179.7844 -59.8034 -67.0383 52.5678 172.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6667 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00365 0.00381 0.00408 0.00461 0.00602 0.00743 0.00918 0.01209 0.01562 0.01965 0.03648 0.04261 0.04356 0.04539 0.04879 0.05123 0.05436 0.05481 0.05514 0.05603 0.05671 0.05681 0.05762 0.05870 0.05892 0.05962 0.06868 0.09099 0.11664 0.12544 0.13752 0.15039 0.15743 0.15965 0.16000 0.16000 0.16001 0.16003 0.16013 0.16033 0.16087 0.16096 0.16669 0.17887 0.18833 0.21691 0.22300 0.22875 0.24848 0.24998 0.25245 0.26111 0.28464 0.29289 0.29470 0.29700 0.29922 0.30725 0.31171 0.31584 0.32006 0.32208 0.32808 0.32893 0.32974 0.33011 0.33206 0.33612 0.33744 0.33935 0.33968 0.33984 0.34077 0.34101 0.34150 0.35114 0.35820 0.39236 0.47692 0.51991 0.74185 0.85769 0.97807 RFO step: Lambda=-3.20593620D-07. 1 2 3 0.00267570 0.00000399 0.00000000 0.00000227 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.56585 2.64300 2.83147 2.38204 2.37148 2.73772 2.82930 2.67092 2.89221 2.91600 2.94557 2.08315 2.89944 2.07964 2.07566 2.08739 2.08460 2.08835 2.08885 2.08676 2.08451 2.07649 2.07686 2.89092 2.08131 2.08572 2.08961 2.08397 2.08585 2.01802 2.01752 2.17936 2.08477 1.91960 1.89481 1.90991 1.94183 1.92545 1.87126 2.04604 2.13222 2.10414 1.93068 1.87309 1.90021 1.91095 1.92614 1.92207 1.94666 1.93911 1.91052 1.87742 1.89028 1.89848 1.93054 1.90599 1.94910 1.88901 1.90655 1.88102 2.14829 1.91800 2.21688 1.89444 1.84828 1.84390 1.95573 1.95904 1.95438 1.93472 1.79955 1.89216 1.95944 1.94608 1.92569 1.91132 1.93479 1.93797 1.88644 1.88605 1.90589 0.00663 -3.13775 1.48447 -2.69852 -0.65698 0.06982 -3.03003 -3.01165 0.17168 -1.55421 0.52953 2.60959 1.53075 -2.66870 -0.58864 3.00948 -0.13504 -0.06985 3.06882 0.40591 -2.77953 -1.72246 1.37529 2.52369 -0.66175 1.05790 -1.03663 -3.13367 -3.12510 1.06355 -1.03350 -1.05055 3.13810 1.04105 1.03451 3.11165 -1.09287 -1.08024 0.99690 3.07556 3.09622 -1.10982 0.96884 -3.11761 1.13064 -1.08612 1.10482 -0.93011 3.13631 -1.01361 -3.04854 1.01788 3.05884 -1.14442 0.97742 1.05661 3.13653 -1.02481 -1.11449 0.96543 3.08727 0.00000 0.00007 0.00001 0.00005 0.00011 -0.00004 0.00000 -0.00010 -0.00005 0.00004 -0.00003 0.00006 0.00002 0.00006 0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00015 -0.00018 0.00003 0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00006 -0.00009 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00008 -0.00007 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00007 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00013 -0.00003 -0.00012 -0.00003 -0.00009 -0.00018 0.00009 -0.00011 -0.00005 0.00004 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00004 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00004 0.00008 0.00011 -0.00018 0.00013 0.00007 -0.00002 -0.00012 -0.00008 0.00002 0.00009 -0.00015 0.00009 -0.00013 0.00014 0.00005 0.00000 0.00000 -0.00003 0.00008 0.00003 -0.00009 0.00001 -0.00003 0.00005 -0.00004 0.00005 -0.00002 -0.00001 -0.00011 0.00013 -0.00002 -0.00008 0.00002 0.00002 0.00004 0.00005 -0.00005 -0.00006 -0.00015 -0.00006 0.00009 0.00004 0.00012 0.00010 0.00002 -0.00002 0.00000 -0.00006 -0.00005 0.00040 0.00026 -0.00015 -0.00016 -0.00013 -0.00091 -0.00189 -0.00171 -0.00269 -0.00096 -0.00082 -0.00084 -0.00022 -0.00008 -0.00010 0.00124 0.00109 0.00042 0.00027 -0.00090 0.00013 -0.00094 0.00009 -0.00077 0.00026 0.00060 0.00058 0.00053 0.00049 0.00048 0.00043 0.00037 0.00036 0.00031 0.00023 0.00031 0.00031 0.00017 0.00025 0.00025 0.00023 0.00031 0.00031 -0.00001 -0.00001 -0.00001 -0.00012 -0.00012 -0.00012 -0.00025 -0.00024 -0.00025 -0.00061 -0.00053 -0.00059 -0.00044 -0.00036 -0.00042 -0.00069 -0.00061 -0.00067 -0.00014 0.00010 0.00017 0.00007 0.00020 0.00022 -0.00017 -0.00005 -0.00002 0.00004 -0.00007 0.00010 0.00005 0.00006 0.00010 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00010 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00013 0.00044 -0.00025 -0.00025 0.00000 0.00004 -0.00020 0.00006 0.00010 0.00000 0.00014 0.00009 -0.00023 0.00031 0.00012 0.00002 -0.00028 -0.00021 0.00006 0.00001 -0.00004 -0.00005 -0.00001 0.00009 0.00001 0.00009 -0.00014 0.00002 -0.00007 -0.00001 0.00010 0.00025 -0.00022 -0.00003 0.00010 0.00004 -0.00001 -0.00017 -0.00006 0.00012 0.00015 0.00000 0.00007 -0.00011 0.00000 -0.00010 -0.00030 -0.00004 0.00009 0.00004 0.00007 0.00013 -0.00094 -0.00024 0.00068 0.00063 0.00054 0.00034 0.00010 0.00158 0.00133 0.00215 0.00206 0.00221 0.00099 0.00090 0.00104 -0.00219 -0.00145 -0.00092 -0.00019 -0.00307 -0.00281 -0.00316 -0.00291 -0.00307 -0.00282 -0.00090 -0.00086 -0.00082 -0.00082 -0.00078 -0.00073 -0.00071 -0.00068 -0.00063 -0.00050 -0.00061 -0.00056 -0.00056 -0.00067 -0.00062 -0.00072 -0.00083 -0.00078 0.00053 0.00052 0.00054 0.00037 0.00036 0.00039 0.00061 0.00061 0.00063 0.00093 0.00077 0.00098 0.00090 0.00074 0.00095 0.00112 0.00096 0.00116 -0.00001 0.00007 0.00005 0.00005 0.00011 0.00004 -0.00008 -0.00016 -0.00006 0.00007 -0.00006 0.00012 0.00005 0.00010 0.00008 -0.00006 -0.00005 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00007 -0.00006 0.00013 0.00044 -0.00029 -0.00017 0.00011 -0.00014 -0.00007 0.00013 0.00008 -0.00012 0.00007 0.00012 -0.00014 0.00016 0.00021 -0.00012 -0.00014 -0.00016 0.00006 0.00001 -0.00007 0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00008 -0.00002 -0.00002 -0.00003 0.00009 0.00014 -0.00009 -0.00005 0.00002 0.00006 0.00001 -0.00013 -0.00001 0.00007 0.00009 -0.00015 0.00001 -0.00002 0.00004 0.00002 -0.00020 -0.00002 0.00007 0.00005 0.00002 0.00009 -0.00053 0.00002 0.00053 0.00046 0.00041 -0.00057 -0.00179 -0.00013 -0.00135 0.00119 0.00124 0.00136 0.00077 0.00082 0.00094 -0.00094 -0.00036 -0.00050 0.00007 -0.00397 -0.00269 -0.00410 -0.00282 -0.00384 -0.00256 -0.00030 -0.00028 -0.00028 -0.00033 -0.00030 -0.00031 -0.00034 -0.00031 -0.00032 -0.00026 -0.00030 -0.00025 -0.00038 -0.00042 -0.00037 -0.00049 -0.00053 -0.00047 0.00051 0.00051 0.00053 0.00025 0.00024 0.00027 0.00037 0.00036 0.00039 0.00033 0.00025 0.00039 0.00047 0.00039 0.00053 0.00043 0.00035 0.00049 3.56584 2.64307 2.83152 2.38208 2.37159 2.73776 2.82922 2.67076 2.89215 2.91607 2.94551 2.08326 2.89949 2.07975 2.07574 2.08733 2.08455 2.08831 2.08881 2.08673 2.08451 2.07647 2.07685 2.89096 2.08135 2.08570 2.08962 2.08390 2.08579 2.01815 2.01796 2.17907 2.08460 1.91971 1.89467 1.90984 1.94195 1.92553 1.87114 2.04611 2.13233 2.10400 1.93084 1.87330 1.90010 1.91081 1.92598 1.92213 1.94667 1.93904 1.91055 1.87744 1.89027 1.89850 1.93059 1.90591 1.94908 1.88900 1.90653 1.88112 2.14844 1.91791 2.21683 1.89446 1.84834 1.84391 1.95560 1.95903 1.95445 1.93481 1.79940 1.89216 1.95942 1.94612 1.92571 1.91112 1.93477 1.93804 1.88648 1.88607 1.90598 0.00610 -3.13773 1.48499 -2.69805 -0.65657 0.06925 -3.03182 -3.01178 0.17033 -1.55301 0.53077 2.61096 1.53152 -2.66788 -0.58770 3.00854 -0.13540 -0.07035 3.06890 0.40194 -2.78221 -1.72656 1.37247 2.51985 -0.66431 1.05760 -1.03691 -3.13396 -3.12543 1.06325 -1.03380 -1.05089 3.13779 1.04073 1.03425 3.11135 -1.09312 -1.08062 0.99648 3.07519 3.09573 -1.11035 0.96836 -3.11709 1.13115 -1.08559 1.10507 -0.92987 3.13658 -1.01324 -3.04818 1.01827 3.05916 -1.14418 0.97781 1.05707 3.13692 -1.02428 -1.11407 0.96578 3.08776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.009659 0.002676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.654600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 12 11 13 7 11 7 8 11 7 9 10 15 12 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.887 1.3986 1.4983 1.2605 1.2549 1.4487 1.4972 1.4134 1.5305 1.5431 1.5587 1.1024 1.5343 1.1005 1.0984 1.1046 1.1031 1.1051 1.1054 1.1043 1.1031 1.0988 1.099 1.5298 1.1014 1.1037 1.1058 1.1028 1.1038 -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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 7 7 7 9 9 10 3 3 5 5 5 5 12 12 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 4 1 1 1 8 8 24 2 2 2 14 14 26 13 13 13 28 28 29 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 8 11 11 9 10 15 10 15 15 5 6 6 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 8 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 115.6242 115.5953 124.8684 119.4484 109.985 108.5647 109.4299 111.2585 110.32 107.2153 117.2293 122.1671 120.5584 110.6198 107.3202 108.8742 109.4894 110.3596 110.1267 111.5354 111.1026 109.4646 107.5685 108.305 108.7751 110.612 109.2054 111.6754 108.2325 109.2375 107.7745 123.0881 109.8936 127.0181 108.5435 105.8987 105.6478 112.0552 112.2449 111.9776 110.8511 103.1068 108.4125 112.2677 111.5021 110.3338 109.5107 110.8553 111.0376 108.0849 108.0629 109.1997 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 8 8 11 11 7 7 7 11 11 11 7 7 8 8 9 9 10 10 15 15 7 7 7 10 10 10 15 15 15 7 7 7 9 9 9 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 26 26 26 27 27 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 11 11 13 13 13 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 5 14 26 27 3 6 3 6 12 16 17 12 16 17 2 4 2 4 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 0.38 -179.7797 85.0538 -154.6135 -37.6422 4.0005 -173.608 -172.5549 9.8365 -89.0495 30.3398 149.5187 87.7053 -152.9054 -33.7265 172.4305 -7.7371 -4.0019 175.8305 23.257 -159.2551 -98.6895 78.7983 144.5968 -37.9153 60.6135 -59.3943 -179.5463 -179.0552 60.937 -59.215 -60.1923 179.7999 59.6479 59.2729 178.2846 -62.6171 -61.8933 57.1184 176.2166 177.4003 -63.588 55.5103 -178.6257 64.781 -62.23 63.3018 -53.2915 179.6974 -58.0753 -174.6686 58.3203 175.2585 -65.5706 56.002 60.539 179.7099 -58.7175 -63.8558 55.315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286659 0.000000 4.694229 4.529488 0.000000 5.951017 2.281248 4.167382 0.000000 4.048208 2.280905 2.260842 2.351126 0.000000 6.354691 4.357848 2.435148 2.792008 2.564823 0.000000 4.917167 3.678655 1.209569 2.981228 1.454956 1.525321 0.000000 2.685095 2.581547 2.675694 3.654388 1.498265 3.921568 2.519887 0.000000 7.119424 5.737148 2.811077 4.197581 3.796055 1.528145 2.480788 4.961179 0.000000 7.189957 4.787323 3.261338 3.146413 3.263634 1.529795 2.473450 4.558590 2.537369 0.000000 4.774450 1.377919 3.580217 1.213309 1.411484 2.999577 2.540086 2.495618 4.408124 3.500050 0.000000 1.788934 3.032876 3.452339 4.313686 2.482291 4.719074 3.392672 1.529152 5.543323 5.677478 3.202979 0.000000 5.454925 1.469761 5.904972 2.717962 3.646279 5.331834 4.946489 4.043396 6.736489 5.628631 2.423357 4.329998 0.000000 5.899799 2.442461 6.440897 3.120906 4.294227 5.688272 5.457111 4.794209 6.920633 6.257343 3.082188 4.671342 1.512026 0.000000 6.519922 4.005123 3.267313 2.121561 2.716463 1.125814 2.188943 4.180039 2.171051 2.170301 2.654907 4.776061 4.754570 4.892971 0.000000 2.891070 3.643954 2.246261 4.454505 2.140034 4.080489 2.576015 1.119223 4.919297 4.626419 3.390018 2.188374 5.104451 5.900729 4.606384 0.000000 2.863227 2.292906 3.620262 3.844786 2.143123 4.629871 3.356460 1.115723 5.829691 4.998459 2.663897 2.189448 3.631868 4.645054 4.821841 1.799537 0.000000 6.862715 5.849845 2.984243 4.482845 3.965642 2.186735 2.773395 5.010913 1.096374 3.497859 4.604510 5.286571 6.858512 6.849118 2.502657 5.026200 5.984414 0.000000 7.204393 6.291771 2.603270 4.968351 4.158215 2.187613 2.712491 5.114418 1.099725 2.838104 5.010888 5.793907 7.413995 7.736695 3.103686 4.827544 5.994704 1.764993 0.000000 8.165130 6.434678 3.877215 4.615811 4.675376 2.176848 3.448538 5.943615 1.096185 2.775544 5.068667 6.543955 7.280084 7.394824 2.536060 5.953500 6.750837 1.769537 1.771169 0.000000 7.275251 5.371190 3.117495 4.051102 3.641201 2.194242 2.707252 4.694008 2.852546 1.096426 4.171890 5.927931 6.344798 7.102171 3.105144 4.505871 5.125930 3.866531 2.715483 3.184880 0.000000 8.229505 5.606852 4.212248 3.688314 4.254575 2.174609 3.441317 5.612014 2.762452 1.097730 4.304183 6.661635 6.272619 6.784987 2.538107 5.711817 6.046549 3.766831 3.154040 2.547588 1.766063 0.000000 7.008845 4.132452 3.712434 2.594430 3.059936 2.182846 2.778160 4.328497 3.493525 1.098650 2.976746 5.539292 4.841696 5.629223 2.475691 4.556416 4.539434 4.341543 3.862155 3.763892 1.781548 1.762523 0.000000 2.376605 3.819689 3.137394 4.629201 2.786396 4.518937 3.255044 2.199783 5.058464 5.683542 3.670229 1.106516 5.099721 5.235133 4.618123 2.543503 3.123896 4.629919 5.285243 6.078939 5.923361 6.612840 5.751692 0.000000 2.376342 2.535880 4.218059 4.006421 2.763808 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2.908238 4.871110 2.169810 1.101273 4.136895 5.995341 4.992466 6.112340 7.100958 6.571002 6.629842 6.105284 5.175314 5.242274 4.011639 3.115078 2.510624 1.770023 0.000000 5.258434 2.654936 6.394083 3.704534 4.356503 5.970658 5.543946 4.611185 7.094015 6.738047 3.401330 4.150670 2.173754 1.097590 5.233405 5.721971 4.550234 6.876110 7.872178 7.668965 7.525356 7.348787 6.215468 4.674770 3.094674 2.570265 3.106774 1.770951 1.770888 0.000000 0.6175416 0.4276211 0.2764638 -10.06490 -10.02029 -9.96974 -9.95178 -9.94704 -9.91502 -9.90034 -9.88731 -9.87952 -9.17097 -6.99649 -6.98290 -6.98257 -1.04918 -1.00262 -0.96426 -0.87285 -0.79427 -0.73646 -0.71631 -0.67368 -0.63167 -0.62057 -0.58356 -0.57134 -0.54168 -0.49965 -0.47120 -0.45337 -0.44821 -0.43406 -0.42523 -0.41612 -0.40595 -0.39465 -0.38732 -0.37780 -0.37398 -0.36444 -0.35866 -0.34731 -0.33903 -0.33500 -0.33393 -0.32024 -0.31108 -0.30172 -0.29864 -0.27126 -0.26280 -0.25167 -0.24646 -0.24134 -0.22861 -0.06157 -0.00834 0.00882 0.04360 0.07632 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|30 H 1S|2S 0.74381 1.22407 0.97367 1.01213 1.08160 0.92184 1.79896 1.79076 1.79890 0.22770 0.22825 0.22771 0.87460 0.77155 0.87359 0.87645 0.70247 0.88172 1.13232 0.85935 0.94435 0.89006 1.00220 1.18192 1.26285 0.17608 0.37247 0.46983 1.13243 0.85922 0.97247 0.83739 1.27190 1.10384 1.03964 0.39381 0.22810 0.35396 1.13242 0.85924 0.96789 0.84331 1.27725 1.08377 1.06301 0.39831 0.24582 0.36529 1.15927 0.83092 0.82417 0.74134 0.97040 0.97085 1.12278 0.11809 0.12026 0.39492 1.17427 0.81411 0.72526 0.57715 0.89390 0.86549 0.88488 0.05976 0.06686 0.08480 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7.225767 4.853960 3.328163 3.195152 3.264872 1.558728 2.508204 4.519745 2.560255 0.000000 4.946723 1.398615 3.634206 1.254935 1.413389 3.046398 2.537270 2.513966 4.482333 3.537886 0.000000 1.886966 3.180513 3.270262 4.456686 2.492733 4.689991 3.286453 1.534317 5.515798 5.638907 3.301746 0.000000 5.734227 1.498350 5.987023 2.748093 3.683887 5.405379 4.971838 4.120633 6.832800 5.708348 2.452293 4.543520 0.000000 6.168776 2.493420 6.561978 3.304191 4.409389 5.886145 5.558508 4.908338 7.145311 6.475034 3.214601 4.907927 1.529810 0.000000 6.664083 4.079390 3.259394 2.183093 2.743613 1.102355 2.163345 4.203915 2.185792 2.159146 2.710077 4.827016 4.834501 5.126816 0.000000 2.977746 3.650377 2.280440 4.444566 2.105653 4.022448 2.539186 1.100500 4.909300 4.495630 3.357054 2.166084 5.136090 5.988494 4.570181 0.000000 2.940347 2.272964 3.687410 3.859468 2.124158 4.645220 3.357131 1.098391 5.870642 5.002040 2.637513 2.175602 3.649747 4.656025 4.834616 1.802621 0.000000 6.942105 5.945539 2.917243 4.589900 4.037725 2.202859 2.789827 5.060444 1.104598 3.531215 4.693531 5.272211 6.966466 7.078122 2.550220 5.057236 6.029094 0.000000 7.225107 6.373709 2.624562 5.043835 4.212931 2.196293 2.772844 5.131410 1.103124 2.827362 5.076200 5.733346 7.505210 7.949565 3.106786 4.810967 6.038097 1.781185 0.000000 8.237642 6.497867 3.883502 4.659854 4.712086 2.176886 3.475347 5.960049 1.105105 2.789176 5.115143 6.524648 7.343918 7.602007 2.515710 5.929364 6.776037 1.791138 1.795234 0.000000 7.251137 5.453832 3.185532 4.119002 3.646954 2.205582 2.751604 4.641797 2.832558 1.105374 4.222364 5.839322 6.448923 7.321514 3.086644 4.353866 5.147533 3.850090 2.651887 3.174247 0.000000 8.278343 5.664524 4.269273 3.710870 4.252776 2.186656 3.467203 5.578439 2.772161 1.104266 4.330994 6.634131 6.337676 7.002582 2.504775 5.590676 6.048497 3.790261 3.137085 2.543633 1.790268 0.000000 7.047342 4.194669 3.776222 2.645278 3.036481 2.217323 2.794094 4.265202 3.526974 1.103076 3.005580 5.512969 4.925893 5.853712 2.488419 4.384473 4.517112 4.388941 3.855646 3.787411 1.800588 1.783221 0.000000 2.429827 3.991484 2.842171 4.810496 2.811811 4.476682 3.120290 2.197203 5.011491 5.616372 3.800609 1.098829 5.347249 5.558942 4.692646 2.491061 3.100093 4.612083 5.182203 6.053285 5.773416 6.563643 5.703977 0.000000 2.426359 2.742399 4.048981 4.219774 2.794415 5.005502 3.788341 2.199707 5.919383 6.004045 3.132903 1.099027 3.891797 4.017306 4.897138 3.097198 2.536841 5.616760 6.314288 6.843549 6.380908 6.926858 5.782827 1.821864 0.000000 5.709609 2.050986 6.622101 3.742524 4.325795 6.294776 5.708654 4.437522 7.747165 6.504028 3.274382 4.850411 1.101384 2.197796 5.823104 5.419635 3.729460 7.898084 8.340462 8.311383 7.144675 7.192490 5.654243 5.786974 4.212835 0.000000 6.582801 2.123189 6.182473 2.429681 3.922414 5.223199 5.058085 4.622959 6.695620 5.284071 2.570397 5.286474 1.103714 2.190040 4.611284 5.540170 4.184512 6.970285 7.391661 7.073839 6.084979 5.785258 4.409778 6.021638 4.757873 1.809988 0.000000 7.139890 3.445665 7.632224 4.108540 5.452389 6.812158 6.592013 5.955073 8.079405 7.296379 4.188583 5.977392 2.166335 1.105776 5.993261 7.030311 5.612634 8.038756 8.919378 8.451308 8.182412 7.735405 6.612217 6.650727 5.063479 2.538951 2.550400 0.000000 6.479742 2.803520 6.209426 2.831838 4.224565 5.266004 5.151855 4.993911 6.419519 5.968461 3.032009 4.984150 2.181211 1.102789 4.390679 6.032114 4.964254 6.308111 7.307999 6.790651 6.893369 6.392598 5.475105 5.445057 4.149430 3.110641 2.515325 1.787728 0.000000 5.558213 2.730796 6.608134 3.992964 4.568699 6.295945 5.755155 4.791988 7.470304 7.047373 3.621351 4.477428 2.184261 1.103785 5.615336 5.891986 4.567222 7.275079 8.227789 8.034599 7.820763 7.666878 6.502089 5.136930 3.464792 2.549753 3.108098 1.788284 1.798636 0.000000 0.5723046 0.4248802 0.2661239 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6641 LenP2D= 21585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1091.78903439172 -1091.64383890230 0.145195489420 -1092.03983827455 -0.395999372253 -1092.09273963427 -0.052901359720 -1092.15922121653 -0.066481582262 -1092.16950147309 -0.010280256557 -1092.17048307391 -0.000981600816 -1092.17058378725 -0.000100713346 -1092.17059178367 -0.000007996416 -1092.17074383963 -0.000152055957 -1092.17074377817 0.000000061454 -1092.17074406311 -0.000000284937 -1092.17074416385 -0.000000100745 -1092.17074419812 -0.000000034264 -1092.17074419992 -0.000000001803 -1092.17074419999 -0.000000000068 -1092.17074420000 -0.000000000014 -1092.17074420 17 1.088528094241e+03 -4.706900023628e+03 1.457876521771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04998102e-01 -1.22246225e+00 -2.97322788e-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 30 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017870899 0.029449385 0.012405479 0.003235905 0.013184698 0.006453078 -0.040464253 0.059370090 0.012123004 -0.018299244 -0.056353652 -0.021917695 0.005666135 -0.000592070 0.004584988 0.005725497 -0.001277068 -0.016596282 0.042942281 -0.051121655 -0.012385684 -0.006332890 -0.003329074 0.012150417 -0.008126116 0.003978104 -0.000439334 0.001175311 -0.010050069 0.006672569 0.005018426 0.046698866 0.018275851 -0.011491698 -0.021454130 -0.018379492 0.006646281 0.001720825 0.009128375 0.000089350 -0.004373297 -0.011357524 -0.007441548 0.007704044 0.011321735 0.005128325 -0.006745377 -0.008525677 -0.004592542 0.002001626 -0.008623317 0.002170456 0.003084337 -0.004418393 -0.001084821 0.001751820 0.002477520 -0.001519170 -0.005910033 -0.001437293 -0.003052311 0.004804166 0.002962859 -0.002395285 -0.003067922 -0.003121857 0.002680537 -0.001098057 0.002085758 0.000463428 -0.001434616 0.003922656 -0.003363311 0.001838101 0.004069578 0.001825271 -0.007559134 -0.003197695 0.002143678 -0.001218528 -0.000972647 0.004288587 -0.003404960 0.000875917 -0.001541851 -0.001368376 0.000923920 0.002634673 0.004771954 0.000939185 0.059370090 0.015224055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.18514724800 -1092.18518327808 -0.000036030086 -1092.18518250029 0.000000777788 -1092.18518357292 -0.000001072631 -1092.18518365704 -0.000000084117 -1092.18518366642 -0.000000009380 -1092.18518366754 -0.000000001115 -1092.18518366755 -0.000000000015 -1092.18518366756 -0.000000000012 -1092.18518367 9 1.087870736614e+03 -4.673358503523e+03 1.441516745604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687652 -18.823004 -18.774026 -18.763264 -14.073390 -10.072792 -10.024963 -9.972251 -9.957611 -9.950288 -9.918826 -9.905953 -9.892518 -9.883572 -9.166296 -6.992087 -6.978498 -6.978151 -1.034041 -0.977275 -0.950351 -0.877140 -0.772430 -0.732324 -0.714991 -0.679956 -0.633431 -0.617450 -0.588124 -0.573842 -0.545134 -0.499571 -0.472797 -0.454741 -0.443735 -0.434983 -0.427387 -0.413344 -0.403028 -0.393474 -0.384441 -0.373222 -0.367940 -0.358435 -0.355120 -0.346333 -0.343041 -0.339182 -0.330720 -0.320603 -0.311410 -0.304105 -0.298015 -0.272050 -0.262010 -0.251583 -0.249706 -0.244988 -0.226483 -0.075588 -0.032682 -0.014093 0.029566 0.073682 0.079180 0.088475 0.091331 0.103929 0.111655 0.115686 0.120119 0.132365 0.135766 0.142259 0.149435 0.153481 0.160212 0.162881 0.173642 0.176663 0.180405 0.184275 0.189216 0.193676 0.198223 0.216299 0.217880 0.230314 0.240274 0.247925 0.252760 0.258625 0.267457 0.268820 0.277028 0.289820 0.295799 0.302313 0.308324 0.325521 0.335901 0.337845 0.356756 0.369352 0.382136 0.390502 0.393365 0.411723 0.426359 0.436397 0.453111 0.466750 0.483184 0.500550 0.514222 0.525885 0.554562 0.611881 0.625005 0.644440 0.649860 0.666478 0.706722 0.715133 0.742139 0.747948 0.771735 0.793536 0.806937 0.827793 0.862181 0.873843 0.882097 0.891324 0.914319 0.928255 0.946987 0.954788 0.972264 1.024636 1.034788 1.058463 1.061604 1.072110 1.076660 1.092899 1.098094 1.109028 1.116200 1.132799 1.138747 1.168408 1.178555 1.195432 1.230982 1.315873 1.384915 1.400344 1.532286 1.680155 1.698596 1.741198 5.906497 5.907783 5.923840 8.668754 22.331010 22.415724 22.476258 22.485209 22.571988 22.599022 22.605490 22.636196 22.666520 31.489304 41.496624 41.535531 41.549405 217.543776 137.017142 29.115871 29.116755 29.116777 22.045427 15.959175 15.957559 15.959749 15.957732 15.957536 15.957569 15.956788 15.957095 15.956832 21.398365 20.479730 20.497390 20.497887 2.409427 2.505412 2.792663 2.169860 2.347130 1.484712 1.582440 2.064176 1.713357 1.387666 1.723536 1.674739 1.430612 1.707859 1.484716 1.362501 1.418300 1.410747 1.100793 1.654177 1.636241 1.166639 1.874972 1.380099 1.647416 1.454701 1.630124 1.321425 1.310597 1.191152 1.455895 1.327987 1.710489 1.305231 1.320227 2.285167 2.281488 2.293093 2.334185 2.300766 2.377273 2.265884 2.486191 2.391123 2.356514 1.463899 1.360519 1.159904 1.441337 1.388946 1.438052 1.222399 1.703768 1.463396 1.164042 1.303100 1.198554 0.963834 1.259485 1.293691 1.123882 1.365864 1.218850 1.331902 1.334209 1.324736 1.604234 1.487685 1.321459 1.545095 1.250016 1.445010 1.783139 1.541807 1.747448 1.406026 1.484702 1.821463 1.653730 1.830543 1.429048 1.562246 1.715889 1.183143 2.093962 2.361600 2.086290 2.223669 2.074457 2.481411 1.923092 2.436682 2.192017 2.566896 2.232290 2.786198 1.815443 2.634111 1.885685 2.423036 2.940992 2.256977 2.485686 2.595561 2.812828 3.076151 2.948831 2.613704 2.746446 2.677084 2.628245 2.788032 3.001119 2.911571 2.903906 2.969409 2.913671 3.007156 2.904095 3.025904 3.066502 2.771698 2.930262 2.706590 2.655704 2.626658 2.875372 2.784737 2.620953 2.703294 2.707639 2.766740 2.675003 2.762185 2.813810 2.805827 3.015657 2.767306 3.240580 3.221086 3.791073 5.085045 5.078243 5.359758 16.521819 16.528511 16.561855 34.766080 57.394864 57.404911 57.405736 57.408708 57.404168 57.380610 57.382250 57.395669 57.380506 80.072246 105.847919 105.844001 105.841205 561.721548 1.087870736614D+03 PT1796.100S 2018-03-12T16:39:57.000+01:00 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 30 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.009779 -0.291431 -0.192755 -0.236310 -0.252996 -0.146481 0.233022 -0.306466 -0.720061 -0.707546 0.286288 -0.632241 -0.246161 -0.685333 0.272833 0.271404 0.257383 0.220540 0.237426 0.217154 0.226176 0.228107 0.241982 0.281337 0.283413 0.224137 0.230942 0.228755 0.260186 0.226475 0.00000 -10.07279 -10.02496 -9.97225 -9.95761 -9.95029 -9.91883 -9.90595 -9.89252 -9.88357 -9.16630 -6.99209 -6.97850 -6.97815 -1.03404 -0.97727 -0.95035 -0.87714 -0.77243 -0.73232 -0.71499 -0.67996 -0.63343 -0.61745 -0.58812 -0.57384 -0.54513 -0.49957 -0.47280 -0.45474 -0.44374 -0.43498 -0.42739 -0.41334 -0.40303 -0.39347 -0.38444 -0.37322 -0.36794 -0.35844 -0.35512 -0.34633 -0.34304 -0.33918 -0.33072 -0.32060 -0.31141 -0.30410 -0.29802 -0.27205 -0.26201 -0.25158 -0.24971 -0.24499 -0.22648 -0.07559 -0.03268 -0.01409 0.02957 0.07368 0.07918 0.08847 0.09133 0.10393 0.11165 0.11569 0.12012 0.13236 0.13577 0.14226 0.14943 0.15348 0.16021 0.16288 0.17364 0.17666 0.18041 0.18428 0.18922 0.19368 0.19822 0.21630 0.21788 0.23031 0.24027 0.24793 0.25276 0.25862 0.26746 0.26882 0.27703 0.28982 0.29580 0.30231 0.30832 0.32552 0.33590 0.33784 0.35676 0.36935 0.38214 0.39050 0.39336 0.41172 0.42636 0.43640 0.45311 0.46675 0.48318 0.50055 0.51422 0.52588 0.55456 0.61188 0.62500 0.64444 0.64986 0.66648 0.70672 0.71513 0.74214 0.74795 0.77173 0.79354 0.80694 0.82779 0.86218 0.87384 0.88210 0.89132 0.91432 0.92826 0.94699 0.95479 0.97226 1.02464 1.03479 1.05846 1.06160 1.07211 1.07666 1.09290 1.09809 1.10903 1.11620 1.13280 1.13875 1.16841 1.17856 1.19543 1.23098 1.31587 1.38492 1.40034 1.53229 1.68016 1.69860 1.74120 5.90650 5.90778 5.92384 8.66875 22.33101 22.41572 22.47626 22.48521 22.57199 22.59902 22.60549 22.63620 22.66652 31.48930 41.49662 41.53553 41.54940 217.54378 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 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|30 H 1S|2S 0.74383 1.22404 0.97396 1.01230 1.08221 0.92818 1.79886 1.78985 1.79871 0.22803 0.22873 0.22806 0.86936 0.75474 0.86715 0.89894 0.72775 0.90200 1.13238 0.85931 0.94762 0.90270 0.98982 1.16871 1.26108 0.18882 0.37599 0.47308 1.13253 0.85915 0.97481 0.86496 1.25656 1.08525 1.03353 0.40465 0.24397 0.37515 1.13251 0.85917 0.97210 0.86331 1.27044 1.05761 1.05803 0.41128 0.25666 0.38092 1.15927 0.83094 0.82441 0.73948 0.97305 0.97208 1.11721 0.11850 0.11186 0.38574 1.17430 0.81410 0.72581 0.58666 0.88476 0.86683 0.88169 0.06364 0.08084 0.08714 1.17467 0.81393 0.79734 0.29290 0.81546 0.89668 0.72453 0.03944 0.04549 0.15267 1.17432 0.81420 0.73859 0.62175 0.94696 0.79826 0.89122 0.12825 0.05594 0.13572 1.17424 0.81432 0.72403 0.70792 0.87481 0.92256 0.90944 0.16406 0.19286 0.20941 1.17426 0.81433 0.72616 0.69820 0.92522 0.90079 0.87324 0.22542 0.19211 0.15609 1.17451 0.81436 0.80042 0.14893 0.81550 0.86300 0.78964 0.06502 0.08858 0.14883 1.17446 0.81411 0.73634 0.76622 0.92068 0.77813 0.88664 0.24195 0.12510 0.15008 1.17446 0.81418 0.75291 0.60419 0.83461 0.80489 0.92853 0.10689 0.11907 0.10740 1.17423 0.81441 0.72782 0.67497 0.92796 0.93036 0.86175 0.21645 0.21889 0.11585 0.50798 0.21714 0.50595 0.22321 0.50933 0.22914 0.51040 0.27021 0.50801 0.25742 0.51032 0.28009 0.50924 0.27011 0.51012 0.26465 0.51057 0.24983 0.50926 0.19710 0.51011 0.21091 0.51541 0.25587 0.51016 0.25170 0.50640 0.27006 0.50792 0.24164 0.50834 0.26420 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 30 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.056705 -0.299506 -0.230566 -0.262028 -0.232548 -0.165781 0.246901 -0.305203 -0.693647 -0.685815 0.291206 -0.593709 -0.247129 -0.662677 0.274881 0.270840 0.261523 0.219389 0.234571 0.209589 0.220657 0.225227 0.239599 0.293639 0.278983 0.228724 0.238137 0.223541 0.250441 0.227467 0.00000 7.40398423e-01 -1.38333416e+00 -2.44649724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8819 -3.5161 -0.6218 4.0362 -86.2521 -105.1264 -89.3952 -4.5233 -0.5603 -4.2435 7.3391 -11.5352 4.1961 -4.5233 -0.5603 -4.2435 -21.2538 -120.3765 -72.8408 -19.0592 -74.8599 -29.7599 -16.0208 -25.8588 -34.0435 -4.6045 -2655.1241 -2428.8425 -445.4196 -231.0829 -54.9474 -259.4065 -211.6513 -50.3799 -171.5869 -840.1245 -527.8143 -446.9544 -68.3277 -23.7096 -65.9142 0 -1092.1851837 6.527E-9 4.452E-5 5.4564671,-8.5761402,3.1196732,-3.3629741,-0.4165796,-3.15496 C01 [X(C9H16Cl1N1O3)] 0.7403984 -1.3833342 -0.2446497 @ -0.000002394 -0.000005066 0.000005244 0.000066949 -0.000032657 0.000005508 -0.000003448 0.000055116 -0.000028118 -0.000058490 -0.000089361 -0.000042624 0.000030841 0.000023102 0.000009509 -0.000002250 0.000056664 -0.000022761 -0.000032588 -0.000184207 0.000079770 -0.000017325 -0.000078985 -0.000051622 -0.000070445 0.000022856 -0.000039346 0.000025080 0.000005912 0.000016816 -0.000106207 0.000183017 0.000087205 0.000025356 0.000049890 -0.000013665 0.000003030 -0.000052962 -0.000023669 -0.000014677 0.000047445 -0.000073966 0.000039349 -0.000038534 -0.000033107 -0.000028061 0.000062218 0.000029752 0.000028758 -0.000010245 0.000003244 -0.000009770 -0.000030652 0.000026135 0.000030616 -0.000027290 -0.000010307 0.000016645 0.000025995 -0.000003315 0.000031238 -0.000031425 -0.000018625 0.000007769 0.000026061 -0.000008075 0.000011213 0.000009636 0.000002954 -0.000010780 -0.000012101 0.000017921 -0.000000091 -0.000002213 0.000002180 0.000010368 0.000034245 0.000019927 0.000002047 0.000012109 -0.000004032 0.000003508 0.000005349 0.000022510 0.000029313 0.000010926 0.000032058 -0.000005554 -0.000034844 0.000012500 205.55419999999992 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000274100 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14333.inp" -scrdir="/scratch/" chk=000274100-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 000274100 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000186 0.000052 0.090283 0.031351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.409711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.7858333757 180 412 180 59 59 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 30 30 30 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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492950 0.000000 4.631751 4.594028 0.000000 6.171613 2.333963 4.248137 0.000000 4.154640 2.301976 2.314926 2.389209 0.000000 6.421186 4.422349 2.446531 2.853415 2.587634 0.000000 4.931835 3.691443 1.260520 3.006592 1.448738 1.530493 0.000000 2.785007 2.627001 2.683507 3.707937 1.497202 3.918568 2.492903 0.000000 7.182682 5.824907 2.800986 4.282928 3.853805 1.543081 2.517504 4.989137 0.000000 7.225766 4.853960 3.328163 3.195152 3.264872 1.558728 2.508204 4.519745 2.560255 0.000000 4.946723 1.398616 3.634207 1.254934 1.413389 3.046397 2.537270 2.513966 4.482332 3.537885 0.000000 1.886966 3.180512 3.270262 4.456686 2.492732 4.689991 3.286453 1.534317 5.515798 5.638907 3.301746 0.000000 5.734228 1.498350 5.987024 2.748093 3.683887 5.405379 4.971839 4.120633 6.832801 5.708348 2.452294 4.543520 0.000000 6.168776 2.493419 6.561978 3.304190 4.409388 5.886145 5.558508 4.908337 7.145311 6.475034 3.214601 4.907926 1.529810 0.000000 6.664083 4.079389 3.259394 2.183094 2.743613 1.102355 2.163346 4.203915 2.185793 2.159145 2.710076 4.827016 4.834502 5.126816 0.000000 2.977745 3.650377 2.280441 4.444567 2.105653 4.022448 2.539186 1.100500 4.909300 4.495630 3.357055 2.166084 5.136090 5.988493 4.570182 0.000000 2.940347 2.272963 3.687410 3.859468 2.124157 4.645220 3.357131 1.098391 5.870642 5.002039 2.637513 2.175602 3.649747 4.656024 4.834615 1.802621 0.000000 6.942104 5.945539 2.917243 4.589900 4.037725 2.202859 2.789827 5.060444 1.104598 3.531216 4.693531 5.272210 6.966466 7.078121 2.550221 5.057235 6.029093 0.000000 7.225106 6.373708 2.624561 5.043836 4.212931 2.196293 2.772843 5.131410 1.103123 2.827362 5.076200 5.733346 7.505210 7.949564 3.106786 4.810967 6.038097 1.781186 0.000000 8.237641 6.497866 3.883501 4.659854 4.712086 2.176885 3.475346 5.960049 1.105105 2.789176 5.115142 6.524648 7.343918 7.602007 2.515710 5.929364 6.776036 1.791138 1.795234 0.000000 7.251137 5.453832 3.185532 4.119003 3.646955 2.205581 2.751604 4.641797 2.832557 1.105374 4.222363 5.839323 6.448923 7.321513 3.086644 4.353867 5.147533 3.850090 2.651887 3.174247 0.000000 8.278343 5.664525 4.269273 3.710872 4.252777 2.186657 3.467203 5.578439 2.772162 1.104267 4.330994 6.634132 6.337676 7.002582 2.504776 5.590678 6.048497 3.790262 3.137086 2.543633 1.790268 0.000000 7.047342 4.194669 3.776222 2.645278 3.036481 2.217322 2.794093 4.265202 3.526974 1.103075 3.005580 5.512969 4.925893 5.853711 2.488419 4.384473 4.517111 4.388941 3.855646 3.787411 1.800588 1.783221 0.000000 2.429827 3.991483 2.842171 4.810496 2.811811 4.476681 3.120290 2.197203 5.011491 5.616371 3.800609 1.098829 5.347249 5.558941 4.692645 2.491060 3.100093 4.612082 5.182202 6.053284 5.773415 6.563643 5.703976 0.000000 2.426359 2.742399 4.048981 4.219774 2.794414 5.005502 3.788342 2.199707 5.919383 6.004044 3.132904 1.099026 3.891797 4.017305 4.897138 3.097197 2.536841 5.616759 6.314288 6.843548 6.380909 6.926858 5.782826 1.821864 0.000000 5.709609 2.050987 6.622102 3.742524 4.325796 6.294776 5.708654 4.437522 7.747166 6.504028 3.274383 4.850411 1.101383 2.197795 5.823104 5.419636 3.729460 7.898084 8.340462 8.311383 7.144676 7.192491 5.654244 5.786974 4.212836 0.000000 6.582800 2.123189 6.182473 2.429681 3.922414 5.223199 5.058085 4.622959 6.695621 5.284071 2.570397 5.286474 1.103714 2.190040 4.611284 5.540170 4.184512 6.970285 7.391661 7.073839 6.084979 5.785258 4.409778 6.021637 4.757873 1.809988 0.000000 7.139890 3.445665 7.632224 4.108539 5.452389 6.812158 6.592014 5.955073 8.079405 7.296378 4.188583 5.977392 2.166334 1.105776 5.993261 7.030311 5.612633 8.038756 8.919378 8.451308 8.182412 7.735406 6.612217 6.650727 5.063479 2.538951 2.550399 0.000000 6.479742 2.803520 6.209427 2.831837 4.224564 5.266004 5.151856 4.993911 6.419519 5.968461 3.032009 4.984149 2.181211 1.102789 4.390679 6.032114 4.964254 6.308111 7.307999 6.790651 6.893369 6.392598 5.475105 5.445056 4.149430 3.110641 2.515325 1.787728 0.000000 5.558213 2.730796 6.608135 3.992963 4.568699 6.295944 5.755155 4.791989 7.470304 7.047372 3.621351 4.477428 2.184261 1.103784 5.615336 5.891986 4.567222 7.275078 8.227789 8.034599 7.820763 7.666878 6.502089 5.136930 3.464792 2.549753 3.108098 1.788284 1.798636 0.000000 C9H16ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:14,9,10,13,12,8,6,7,11,1,5,3,4,2/E:(2,3)/CRV:8.3,9.3,12.1,13.1/rA:30ClOO1O1NCC3CCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s6;s6;s2s4s5;s1s8;s2;s13;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5723046 0.4248803 0.2661239 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= 7260 NPrTT= 35852 LenC2= 6641 LenP2D= 21585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1091.79366310615 -1091.51849288772 0.275170218429 -1092.02972191688 -0.511229029165 -1092.12690047190 -0.097178555012 -1092.16916123598 -0.042260764083 -1092.18374846186 -0.014587225881 -1092.18495311780 -0.001204655939 -1092.18507901185 -0.000125894049 -1092.18509585483 -0.000016842985 -1092.18517722945 -0.000081374614 -1092.18517681097 0.000000418479 -1092.18517746679 -0.000000655821 -1092.18517754638 -0.000000079589 -1092.18517758956 -0.000000043181 -1092.18517759234 -0.000000002782 -1092.18517759244 -0.000000000105 -1092.18517759245 -0.000000000003 -1092.18517759245 -0.000000000006 -1092.18517759 18 1.087870797509e+03 -4.673358555921e+03 1.441516747444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.68D-15 1.08D-09 XBig12= 1.95D+02 5.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.68D-15 1.08D-09 XBig12= 1.12D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 7.68D-15 1.08D-09 XBig12= 1.48D-01 3.97D-02. 90 vectors produced by pass 3 Test12= 7.68D-15 1.08D-09 XBig12= 1.11D-04 9.92D-04. 52 vectors produced by pass 4 Test12= 7.68D-15 1.08D-09 XBig12= 7.04D-09 8.49D-06. 4 vectors produced by pass 5 Test12= 7.68D-15 1.08D-09 XBig12= 5.80D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 7.68D-15 1.08D-09 XBig12= 1.70D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.998 1.273 138.325 -4.927 0.229 90.574 226.291 -12.192 248.530 -17.324 3.889 140.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.800S 2018-03-12T16:46:07.000+01:00 -100.68765 -18.82300 -18.77404 -18.76326 -14.07339 -10.07280 -10.02496 -9.97225 -9.95762 -9.95029 -9.91882 -9.90596 -9.89251 -9.88357 -9.16630 -6.99209 -6.97850 -6.97815 -1.03404 -0.97727 -0.95035 -0.87714 -0.77243 -0.73232 -0.71499 -0.67996 -0.63343 -0.61745 -0.58812 -0.57384 -0.54513 -0.49957 -0.47280 -0.45474 -0.44374 -0.43498 -0.42739 -0.41335 -0.40303 -0.39347 -0.38444 -0.37322 -0.36794 -0.35844 -0.35512 -0.34633 -0.34304 -0.33918 -0.33072 -0.32060 -0.31141 -0.30410 -0.29801 -0.27205 -0.26201 -0.25158 -0.24971 -0.24499 -0.22648 -0.07558 -0.03269 -0.01410 0.02957 0.07369 0.07918 0.08849 0.09134 0.10393 0.11167 0.11568 0.12011 0.13236 0.13576 0.14225 0.14943 0.15348 0.16021 0.16289 0.17365 0.17666 0.18042 0.18428 0.18922 0.19367 0.19823 0.21627 0.21789 0.23032 0.24026 0.24794 0.25276 0.25862 0.26745 0.26884 0.27704 0.28981 0.29580 0.30232 0.30833 0.32551 0.33588 0.33785 0.35677 0.36934 0.38212 0.39048 0.39333 0.41173 0.42636 0.43640 0.45310 0.46675 0.48318 0.50054 0.51420 0.52591 0.55455 0.61190 0.62501 0.64443 0.64987 0.66647 0.70673 0.71515 0.74213 0.74798 0.77177 0.79353 0.80698 0.82780 0.86218 0.87383 0.88209 0.89133 0.91433 0.92826 0.94700 0.95479 0.97228 1.02464 1.03479 1.05847 1.06159 1.07211 1.07667 1.09290 1.09810 1.10904 1.11620 1.13281 1.13875 1.16841 1.17855 1.19544 1.23097 1.31588 1.38490 1.40037 1.53229 1.68014 1.69858 1.74117 5.90650 5.90782 5.92381 8.66875 22.33100 22.41573 22.47626 22.48521 22.57200 22.59902 22.60549 22.63621 22.66653 31.48931 41.49663 41.53553 41.54940 217.54377 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 30 Cl O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.056729 -0.299434 -0.230628 -0.261908 -0.232522 -0.165830 0.247075 -0.305230 -0.693543 -0.685818 0.290915 -0.593730 -0.247110 -0.662673 0.274903 0.270866 0.261515 0.219362 0.234541 0.209564 0.220654 0.225228 0.239572 0.293644 0.279005 0.228709 0.238148 0.223543 0.250439 0.227475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.056729 -0.299434 -0.230628 -0.261908 -0.232522 0.109072 0.247075 0.227151 -0.030076 -0.000365 0.290915 -0.021082 0.219747 0.038784 0.00000 -1.45236842e-02 1.58766625e+00 2.92093237e-02 1.47997542e+02 1.27270797e+00 1.38325315e+02 -4.92719491e+00 2.28514336e-01 9.05737500e+01 -9.9382 0.0024 0.0026 0.0028 2.9985 4.1504 19.2882 40.9556 43.6487 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 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|A|A|A 16.9376 40.9317 43.6313 57.3436 77.2913 89.7327 97.5058 129.1450 156.6961 175.6060 203.1937 211.3543 216.0154 245.3732 276.0130 300.9336 328.8834 364.6501 383.0070 415.1400 424.0841 455.4855 593.2988 644.4516 698.1225 702.0497 725.3649 749.2186 776.9079 808.4774 819.6117 870.7497 926.4358 935.3822 962.8358 1006.9775 1021.0124 1055.1904 1071.3424 1094.8211 1097.7881 1120.5934 1128.6653 1154.3330 1173.4694 1185.4278 1260.3933 1263.5427 1278.8234 1280.7828 1332.7693 1349.4193 1359.8061 1373.9488 1378.5819 1390.5296 1396.7096 1450.2321 1454.5114 1457.2932 1462.3382 1463.8947 1466.4645 1477.6743 1483.3186 1486.4537 1604.6482 1633.5848 2987.5051 2990.7264 2993.6901 3034.7045 3052.4602 3065.5492 3075.6615 3084.0056 3087.0123 3089.0740 3095.5959 3098.2725 3102.0544 3122.2472 3137.7055 3163.3787 3.3061 4.9284 6.4559 3.6218 3.6397 2.5256 4.4916 3.8433 3.1696 1.0867 3.3566 1.2361 1.5565 2.5173 2.8319 3.0377 3.2233 4.1800 6.5335 3.0548 3.6477 3.8600 6.3571 3.4937 7.5528 6.4121 5.0562 3.1207 1.2862 1.5195 2.3618 2.9496 1.2516 2.2473 1.3887 3.0211 1.6634 4.0312 4.1125 2.0975 1.6968 2.4953 1.9264 1.7123 2.1697 3.0896 1.8426 1.2172 1.1245 1.3327 1.3184 1.4199 1.4007 1.2874 1.2359 1.2356 1.2102 1.0899 1.0953 1.0957 1.0478 1.0463 1.0475 1.0535 1.0514 1.0541 8.4285 9.6111 1.0347 1.0358 1.0360 1.0596 1.0843 1.0583 1.0570 1.1003 1.1003 1.0974 1.1028 1.0999 1.0988 1.1069 1.1063 1.1122 0.0006 0.0049 0.0072 0.0070 0.0128 0.0120 0.0252 0.0378 0.0459 0.0197 0.0817 0.0325 0.0428 0.0893 0.1271 0.1621 0.2054 0.3275 0.5647 0.3102 0.3865 0.4718 1.3184 0.8549 2.1688 1.8620 1.5674 1.0321 0.4574 0.5852 0.9348 1.3177 0.6329 1.1585 0.7585 1.8049 1.0216 2.6445 2.7811 1.4813 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