Gaussian 09 GINC-KIMIK2019 CBGUSER 000207030 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.21309999999988 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12143.inp" -scrdir="/scratch/" chk=000207030.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207030 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 32 32 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 2 6 13 12 26 12 7 8 9 10 11 12 22 10 14 15 11 16 17 18 19 20 21 23 24 25 2.0339 1.7225 1.7964 1.3872 0.9947 1.2087 1.4447 1.5113 1.5108 1.4864 1.4873 1.4186 1.0387 1.5445 1.1107 1.1132 1.5419 1.1111 1.1178 1.114 1.1141 1.1144 1.1134 1.0994 1.0971 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 12 7 7 8 1 1 10 5 5 12 5 5 5 10 10 14 5 5 5 11 11 16 6 6 6 8 8 18 6 6 6 9 9 20 3 3 4 2 2 2 23 23 24 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 6 13 26 8 9 9 10 11 11 12 22 22 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 4 7 7 23 24 25 24 25 25 105.9683 107.0588 111.743 108.1802 109.1447 109.2569 113.2621 112.8951 112.4654 114.4784 111.8284 112.9125 107.9768 109.1619 112.9417 109.1017 109.8908 107.7145 108.4471 112.8052 108.4332 110.6234 109.3286 107.1344 108.6649 109.1484 112.8535 109.0381 109.6281 107.4443 108.9655 112.7807 109.1724 109.5297 109.0673 107.2578 121.3544 107.5575 130.5591 107.9486 111.8263 112.4467 107.8836 108.0365 108.5318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 1 1 1 26 26 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 5 5 22 22 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 2 2 2 3 3 5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 6 6 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 10 11 23 24 25 4 7 12 22 12 22 10 14 15 10 14 15 11 16 17 11 16 17 8 18 19 8 18 19 9 20 21 9 20 21 3 4 3 4 6 18 19 6 18 19 6 18 19 6 20 21 6 20 21 6 20 21 -81.5405 -105.9094 124.8147 -175.6278 65.8529 -56.552 -4.2238 168.2647 -170.5017 -40.4729 70.7173 -159.2539 178.3381 59.8503 -59.9429 -62.9521 178.5601 58.7668 -179.4786 57.6303 -60.8609 62.414 -60.4772 -178.9684 171.1448 52.3442 -67.0432 -59.3606 -178.1613 62.4514 -171.5985 66.5504 -52.5727 58.7178 -63.1333 177.7436 145.2269 -43.2227 15.7344 -172.7151 60.0332 178.9032 -63.7255 178.5595 -62.5706 54.8007 -63.5533 55.3167 172.6879 -58.7999 65.0017 -177.8912 65.4018 -170.7966 -53.6895 -176.8496 -53.048 64.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5572 LenP2D= 17869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00414 0.00503 0.00647 0.00735 0.00825 0.01342 0.01604 0.01800 0.01844 0.02396 0.02600 0.03019 0.04104 0.04402 0.04867 0.05352 0.05556 0.06058 0.06079 0.06632 0.07710 0.08163 0.08537 0.08593 0.09144 0.09171 0.09718 0.09816 0.10310 0.12578 0.12595 0.14817 0.15126 0.15646 0.15945 0.16046 0.16116 0.16684 0.18140 0.20162 0.21584 0.22003 0.22863 0.24382 0.24886 0.26216 0.27141 0.27555 0.28324 0.30285 0.30790 0.31656 0.31955 0.32166 0.32200 0.32222 0.32283 0.32488 0.32551 0.32695 0.33169 0.33423 0.33746 0.34067 0.34271 0.40931 0.41695 0.47583 0.48668 0.49682 0.97273 RFO step: Lambda=-2.58064530D-07. 1 2 3 0.00183399 0.00000181 0.00000000 0.00000108 0.00000046 0.00000046 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 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 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 4.52826 3.28730 3.56779 2.68329 1.87198 2.36168 2.66660 2.81466 2.81165 2.80321 2.80106 2.61204 1.94533 2.92415 2.08470 2.10851 2.92408 2.11039 2.08488 2.08132 2.09148 2.09157 2.08214 2.08505 2.08172 2.07866 1.94005 1.74702 1.88358 1.95949 1.95962 1.97856 2.09390 2.10675 1.96638 2.10986 2.11084 2.06244 1.89884 1.88675 1.95173 1.91328 1.91168 1.90124 1.89917 1.94896 1.88827 1.91154 1.91497 1.90068 1.94579 1.90052 1.87892 1.92931 1.90263 1.90566 1.94324 1.88027 1.90293 1.89955 1.93290 1.90384 2.15784 1.87529 2.25006 1.85606 1.93879 1.91939 1.91151 1.91030 1.92640 -1.63987 -1.31546 1.29041 -2.98150 1.22305 -0.91479 0.00447 -3.13836 -2.01969 1.11059 2.01003 -1.14287 3.02973 0.95317 -1.13965 -1.00989 -3.08645 1.10392 -3.02588 1.14521 -0.94623 1.01381 -1.09828 3.09346 1.69064 -0.44260 -2.50658 -0.95528 -3.08853 1.13068 -1.68414 2.51750 0.45361 0.95770 -1.12385 3.09545 3.13614 -0.00678 0.00556 -3.13736 0.95108 3.06764 -1.12078 3.01094 -1.15568 0.93909 -1.18710 0.92946 3.02423 -0.95811 1.11193 -3.07849 1.17679 -3.03637 -0.94359 -3.02098 -0.95095 1.14182 -0.00001 0.00008 0.00005 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00007 -0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00015 0.00000 -0.00004 0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00021 -0.00003 0.00006 0.00000 0.00001 -0.00002 0.00011 0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00011 0.00004 -0.00005 -0.00002 -0.00011 -0.00010 -0.00019 0.00005 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00005 -0.00004 0.00002 -0.00001 0.00006 0.00002 0.00007 -0.00003 0.00001 -0.00004 0.00001 -0.00002 -0.00003 0.00008 -0.00006 0.00010 -0.00008 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00069 -0.00002 -0.00053 0.00031 0.00029 0.00032 0.00007 -0.00018 0.00016 -0.00063 0.00036 -0.00042 0.00006 0.00002 0.00006 -0.00010 -0.00014 -0.00010 0.00013 0.00019 0.00017 0.00030 0.00037 0.00035 -0.00028 -0.00026 -0.00023 0.00026 0.00028 0.00032 0.00044 0.00029 0.00028 -0.00008 -0.00023 -0.00024 -0.00012 -0.00040 0.00064 0.00037 -0.00016 -0.00018 -0.00022 -0.00015 -0.00016 -0.00021 -0.00015 -0.00017 -0.00021 -0.00022 -0.00009 -0.00008 -0.00031 -0.00017 -0.00016 -0.00025 -0.00011 -0.00010 -0.00007 0.00042 0.00047 0.00010 -0.00005 -0.00001 0.00011 0.00013 0.00038 -0.00003 0.00026 -0.00019 -0.00015 -0.00031 0.00003 0.00003 -0.00006 -0.00006 -0.00007 0.00000 0.00002 -0.00006 0.00005 -0.00001 0.00002 -0.00002 -0.00052 -0.00104 -0.00001 -0.00063 -0.00039 -0.00044 0.00025 0.00015 0.00001 0.00001 -0.00018 0.00014 0.00003 0.00012 -0.00024 -0.00021 0.00019 0.00011 0.00030 -0.00028 -0.00012 -0.00031 0.00016 0.00026 -0.00041 -0.00002 0.00012 -0.00005 0.00037 0.00001 -0.00031 0.00010 0.00007 0.00004 0.00017 -0.00007 0.00019 -0.00012 -0.00007 0.00012 -0.00007 -0.00044 0.00018 0.00014 0.00007 -0.00025 -0.00041 0.00048 0.00065 0.00039 0.00065 -0.00038 -0.00072 0.00181 -0.00038 0.00330 0.00110 0.00105 0.00122 0.00115 -0.00042 -0.00025 -0.00032 -0.00171 -0.00134 -0.00141 -0.00011 0.00025 0.00018 -0.00003 0.00032 0.00026 -0.00089 -0.00054 -0.00061 -0.00066 -0.00059 -0.00060 0.00024 0.00031 0.00030 -0.00047 -0.00083 0.00167 0.00130 0.00104 0.00070 0.00091 0.00108 0.00074 0.00095 0.00121 0.00086 0.00107 0.00019 0.00015 0.00019 -0.00016 -0.00021 -0.00016 0.00007 0.00002 0.00007 -0.00028 0.00039 0.00054 0.00010 -0.00004 -0.00003 0.00023 0.00017 0.00039 0.00002 0.00026 -0.00021 -0.00017 -0.00033 0.00002 0.00003 -0.00012 -0.00002 -0.00008 0.00000 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00057 -0.00115 0.00004 -0.00067 -0.00041 -0.00055 0.00015 -0.00004 0.00006 0.00005 -0.00017 0.00009 0.00004 0.00012 -0.00026 -0.00019 0.00020 0.00009 0.00025 -0.00032 -0.00010 -0.00031 0.00022 0.00028 -0.00034 -0.00005 0.00013 -0.00009 0.00037 -0.00002 -0.00034 0.00017 0.00002 0.00013 0.00009 -0.00007 0.00023 -0.00014 -0.00010 0.00016 -0.00008 -0.00048 0.00018 0.00015 0.00007 0.00044 -0.00043 -0.00005 0.00095 0.00068 0.00097 -0.00031 -0.00090 0.00197 -0.00101 0.00366 0.00068 0.00111 0.00125 0.00122 -0.00053 -0.00039 -0.00042 -0.00158 -0.00115 -0.00124 0.00019 0.00062 0.00053 -0.00031 0.00006 0.00003 -0.00063 -0.00026 -0.00029 -0.00022 -0.00030 -0.00032 0.00016 0.00009 0.00006 -0.00059 -0.00123 0.00231 0.00167 0.00088 0.00052 0.00069 0.00094 0.00058 0.00075 0.00105 0.00070 0.00086 -0.00003 0.00006 0.00011 -0.00047 -0.00038 -0.00032 -0.00018 -0.00009 -0.00003 4.52797 3.28769 3.56833 2.68340 1.87193 2.36164 2.66683 2.81483 2.81204 2.80323 2.80132 2.61183 1.94516 2.92383 2.08473 2.10854 2.92396 2.11037 2.08479 2.08132 2.09150 2.09153 2.08219 2.08504 2.08175 2.07865 1.93948 1.74587 1.88361 1.95881 1.95921 1.97802 2.09405 2.10672 1.96643 2.10991 2.11067 2.06253 1.89887 1.88687 1.95147 1.91309 1.91187 1.90132 1.89942 1.94864 1.88817 1.91122 1.91519 1.90097 1.94545 1.90046 1.87905 1.92922 1.90300 1.90565 1.94290 1.88044 1.90295 1.89968 1.93299 1.90377 2.15807 1.87515 2.24996 1.85623 1.93871 1.91891 1.91169 1.91045 1.92647 -1.63942 -1.31589 1.29036 -2.98055 1.22373 -0.91382 0.00416 -3.13927 -2.01771 1.10959 2.01369 -1.14219 3.03084 0.95442 -1.13843 -1.01042 -3.08684 1.10350 -3.02746 1.14406 -0.94747 1.01400 -1.09766 3.09399 1.69033 -0.44254 -2.50655 -0.95591 -3.08879 1.13039 -1.68436 2.51720 0.45329 0.95786 -1.12376 3.09551 3.13555 -0.00800 0.00786 -3.13569 0.95196 3.06817 -1.12009 3.01188 -1.15510 0.93983 -1.18605 0.93016 3.02509 -0.95814 1.11199 -3.07837 1.17632 -3.03674 -0.94391 -3.02116 -0.95104 1.14179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.006635 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.114733e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 2 6 13 12 26 12 7 8 9 10 11 12 22 10 14 15 11 16 17 18 19 20 21 23 24 25 2.3962 1.7396 1.888 1.4199 0.9906 1.2497 1.4111 1.4895 1.4879 1.4834 1.4823 1.3822 1.0294 1.5474 1.1032 1.1158 1.5474 1.1168 1.1033 1.1014 1.1068 1.1068 1.1018 1.1034 1.1016 1.1 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 12 7 7 8 1 1 10 5 5 12 5 5 5 10 10 14 5 5 5 11 11 16 6 6 6 8 8 18 6 6 6 9 9 20 3 3 4 2 2 2 23 23 24 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 6 13 26 8 9 9 10 11 11 12 22 22 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 4 7 7 23 24 25 24 25 25 111.1566 100.0969 107.921 112.2703 112.2779 113.3634 119.9716 120.7081 112.6651 120.886 120.942 118.1689 108.7953 108.1027 111.8256 109.6227 109.531 108.9328 108.8143 111.6672 108.1901 109.523 109.7199 108.9011 111.4857 108.8916 107.654 110.5412 109.0126 109.1865 111.3397 107.7317 109.03 108.8362 110.7472 109.0818 123.6352 107.4459 128.9188 106.3446 111.0845 109.9728 109.5213 109.4521 110.3747 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 1 1 1 26 26 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 5 5 22 22 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 2 2 2 3 3 5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 6 6 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 10 11 23 24 25 4 7 12 22 12 22 10 14 15 10 14 15 11 16 17 11 16 17 8 18 19 8 18 19 9 20 21 9 20 21 3 4 3 4 6 18 19 6 18 19 6 18 19 6 20 21 6 20 21 6 20 -93.9575 -75.3702 73.935 -170.8274 70.0756 -52.4137 0.2559 -179.815 -115.7194 63.6324 115.1664 -65.4818 173.5907 54.6128 -65.2969 -57.8625 -176.8404 63.2498 -173.37 65.6159 -54.2151 58.0872 -62.9269 177.2421 96.8666 -25.3591 -143.6165 -54.7338 -176.9595 64.7831 -96.4939 144.2419 25.9898 54.8723 -64.3919 177.356 179.6877 -0.3882 0.3183 -179.7576 54.4927 175.763 -64.2158 172.5141 -66.2156 53.8056 -68.016 53.2542 173.2755 -54.8954 63.7086 -176.3843 67.425 -173.971 -54.0639 -173.0896 -54.4856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.21309999999988 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.033920 0.000000 8.006868 9.195645 0.000000 6.871486 8.154791 2.264999 0.000000 4.520373 5.774970 3.502521 2.944551 0.000000 1.722516 3.005251 6.350242 5.339241 2.865451 0.000000 5.893806 6.962356 2.263646 2.388196 1.444724 4.193484 0.000000 4.037665 5.022010 4.546148 4.401137 1.511272 2.462639 2.394499 0.000000 4.036159 5.182736 4.312392 2.973070 1.510836 2.465822 2.408638 2.464274 0.000000 2.683082 3.922286 5.853775 5.347291 2.471923 1.486429 3.744495 1.544547 2.910054 0.000000 2.678156 4.116282 5.678951 4.252447 2.476791 1.487302 3.756094 2.911722 1.541933 2.472067 0.000000 6.793396 8.011629 1.387190 1.208726 2.407941 5.155006 1.418629 3.695367 2.979582 4.871018 4.356683 0.000000 3.083404 1.796364 9.501911 8.174781 6.287498 3.750302 7.352578 5.854461 5.306551 5.019517 4.352413 8.234296 0.000000 4.848743 5.840642 4.463098 4.816707 2.149292 3.423713 2.636521 1.110674 3.429767 2.177612 3.914461 3.915713 6.835252 0.000000 4.295972 4.832697 4.886894 4.790995 2.198824 2.742471 2.695573 1.113239 2.745830 2.189735 3.327976 4.075536 5.534505 1.795922 0.000000 4.322002 5.036191 4.638261 3.441754 2.195105 2.771707 2.692335 2.756381 1.111100 3.352798 2.195219 3.389741 4.955923 3.768213 2.569545 0.000000 4.852679 6.089659 4.031212 2.211472 2.144801 3.433847 2.654146 3.430454 1.117822 3.911599 2.183589 2.645162 6.023166 4.270704 3.766747 1.793291 0.000000 2.826428 3.629468 6.682443 6.368265 3.440957 2.130004 4.562173 2.179287 3.902560 1.114044 3.427151 5.799778 5.003697 2.520225 2.485808 4.152476 4.955052 0.000000 3.007961 4.600428 5.924260 5.433837 2.742498 2.176467 4.053791 2.186985 3.361090 1.114098 2.797366 4.997455 5.759504 2.478237 3.107224 4.067391 4.172945 1.796233 0.000000 2.996440 4.773422 5.749881 4.276523 2.758477 2.176576 4.076760 3.377198 2.183641 2.801980 1.114396 4.468026 5.134192 4.197775 4.059550 3.107661 2.470322 3.816580 2.668490 0.000000 2.821612 3.982323 6.413712 4.738479 3.443514 2.130571 4.573878 3.898257 2.176885 3.426455 1.113379 5.043524 3.779993 4.950950 4.115371 2.483741 2.535224 4.248526 3.814682 1.793789 0.000000 6.376293 7.391516 2.291915 3.210646 2.069296 4.704124 1.038670 2.487227 3.309518 3.952331 4.519487 2.058805 7.958220 2.284785 2.778023 3.546275 3.667270 4.602081 4.216146 4.802562 5.421312 0.000000 4.048834 2.377562 10.344818 9.088720 7.194809 4.716139 8.182428 6.660972 6.243537 5.887600 5.394851 9.111977 1.099398 7.604817 6.214921 5.775102 6.977893 5.735497 6.685941 6.214870 4.830320 8.744803 0.000000 3.323085 2.428141 8.701932 7.351117 5.664768 3.470188 6.606140 5.369160 4.575869 4.789169 3.860381 7.437538 1.097059 6.408186 4.964656 4.083418 5.247887 4.927541 5.615616 4.777323 3.233797 7.266085 1.775659 0.000000 3.246595 2.435552 9.915213 8.400154 6.707218 4.147601 7.840178 6.446913 5.622665 5.512837 4.506821 8.592993 1.096081 7.450986 6.267136 5.407003 6.198584 5.616326 6.101128 5.125272 3.771967 8.520523 1.776591 1.780251 0.000000 8.757549 9.983960 0.994730 2.388158 4.319605 7.125674 3.146181 5.472380 4.947617 6.727797 6.312900 1.983965 10.184427 5.436685 5.809875 5.273057 4.470285 7.602148 6.758632 6.324147 6.959599 3.281427 11.038679 9.350233 10.540054 0.000000 1.7613332 0.2269595 0.2178246 -14.04139 -14.02243 -10.05379 -9.94010 -9.93858 -9.93411 -9.92258 -9.91475 -7.72005 -7.69877 -5.74428 -5.73863 -5.72685 -5.72296 -5.71594 -5.70672 -1.03775 -0.94932 -0.92483 -0.87110 -0.78225 -0.75319 -0.70515 -0.67481 -0.62131 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4.95560 5.09488 5.11300 5.15832 5.17863 5.34620 7.27524 7.39222 22.34544 22.50026 22.54221 22.55796 22.59986 22.66207 31.43410 31.47444 31.50553 41.45305 41.52272 191.50133 191.62858 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11663 -88.09394 -18.80471 -18.76031 -14.05511 -14.04139 -14.02243 -10.05379 -9.94010 -9.93858 -9.93411 -9.92258 -9.91475 -7.72005 -7.69877 -5.74428 -5.73863 -5.72685 -5.72296 -5.71594 -5.70672 -1.03775 -0.94932 -0.92483 -0.87110 -0.78225 -0.75319 -0.70515 -0.67481 -0.62131 -0.59882 -0.56927 -0.54455 -0.51423 -0.50551 -0.47132 -0.43787 -0.42426 -0.42164 -0.40977 -0.40371 -0.39961 -0.39164 -0.38372 -0.37816 -0.36091 -0.34922 -0.34600 -0.32305 -0.31824 -0.31534 -0.29921 -0.28519 -0.27333 -0.24087 -0.22038 -0.20480 -0.19267 -0.17095 -0.04432 -0.02188 -0.00244 0.02982 0.03391 0.05516 0.08049 0.08580 0.09215 0.10732 0.11710 0.12232 0.13384 0.14030 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0.01478 0.08773 0.16768 -0.10607 0.00380 -0.10770 -0.03980 -0.01183 -0.07899 0.22937 -0.52310 0.22270 -0.79520 1.25127 -0.63656 0.41053 -0.85300 0.68221 -0.28715 -0.65942 -0.13696 -0.35894 -0.29039 0.42589 0.17020 0.03762 -0.11214 0.06852 0.05218 -0.05327 -0.05099 0.05620 0.02125 -0.05137 -0.10952 -0.48666 -0.13074 0.11529 -0.00693 0.42715 -0.37931 -0.00110 0.00027 -0.00772 -0.00813 -0.00564 -0.01280 -0.01684 -0.00628 0.01169 -0.02703 -0.00023 -0.00476 0.00239 0.00525 -0.05734 -0.01322 0.01118 -0.00104 0.00109 -0.00326 -0.00161 1 S 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74113 1.22721 0.97912 1.00663 1.09802 0.89627 1.78757 1.80013 1.80681 0.21264 0.21021 0.20949 0.56243 0.72458 0.80779 0.24589 0.68085 0.83478 0.74110 1.22727 0.97805 1.00826 1.08908 0.87012 1.80242 1.80073 1.79305 0.20994 0.21041 0.21120 0.75359 0.72831 0.63923 0.72599 0.72030 0.40148 1.13229 0.85950 0.94724 0.87462 0.98854 1.23312 1.24839 0.21719 0.46542 0.48979 1.13244 0.85926 0.97145 0.83116 1.28995 1.07480 1.05458 0.43812 0.25769 0.33301 1.15968 0.83048 0.85847 0.82279 0.82853 1.05329 1.03665 0.05525 0.22208 0.21950 1.15951 0.83079 0.82889 0.84689 0.87452 1.06806 1.04091 0.16818 0.33023 0.29408 1.15938 0.83090 0.84738 0.75332 0.90747 1.00341 1.12400 0.09137 0.22525 0.36841 1.17436 0.81414 0.73463 0.63046 0.86958 0.84360 0.90978 0.11181 0.13472 0.15335 1.17434 0.81412 0.73283 0.64171 0.86549 0.93068 0.83230 0.07274 0.17998 0.11654 1.17436 0.81419 0.73381 0.61403 0.85902 0.91228 0.84639 0.08492 0.17079 0.12406 1.17436 0.81420 0.73283 0.61691 0.86738 0.85204 0.89923 0.09123 0.12970 0.17018 1.17449 0.81437 0.80736 0.12057 0.81943 0.84186 0.82706 0.09482 0.12579 0.13147 1.17419 0.81438 0.72418 0.80513 0.95272 0.95238 0.83676 0.25129 0.24678 0.11325 0.51335 0.27990 0.50838 0.26771 0.50998 0.27853 0.50225 0.22512 0.50853 0.26419 0.50941 0.26725 0.50981 0.26482 0.50922 0.27049 0.48832 0.18934 0.50477 0.22585 0.50837 0.22071 0.50785 0.22253 0.47015 0.14554 0.9362 -1.2386 -0.4137 1.6068 -89.1526 -94.6929 -90.2284 -4.6776 9.9955 -1.0152 2.2054 -3.3349 1.1296 -4.6776 9.9955 -1.0152 284.2746 18.1085 11.3991 64.6298 18.4068 -56.4171 53.9855 -0.8898 11.1997 -1.6266 -4938.2580 -443.2737 -581.3003 -90.0031 228.9514 -190.4638 61.8226 140.5640 63.3468 -1028.8672 -959.7973 -167.9920 48.4997 69.2131 -56.8027 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 0 210.21309999999988 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396249 0.000000 7.690754 7.258434 0.000000 7.069205 7.399738 2.354561 0.000000 4.246574 4.551186 3.604847 2.901553 0.000000 1.739563 3.431765 6.467400 5.506702 2.870645 0.000000 5.439750 5.237501 2.259124 2.375469 1.411107 4.227102 0.000000 3.658493 4.009377 4.491382 3.922132 1.489453 2.505265 2.408888 0.000000 3.661719 3.998209 4.492200 3.909524 1.487860 2.502128 2.407656 2.487938 0.000000 2.793703 4.048074 5.872866 4.855110 2.469422 1.483394 3.743989 1.547395 2.920450 0.000000 2.802969 4.042352 5.872390 4.842419 2.468400 1.482256 3.742926 2.922541 1.547356 2.468219 0.000000 6.662055 6.615174 1.419938 1.249745 2.429871 5.281605 1.382234 3.454839 3.449539 4.678455 4.673038 0.000000 3.300425 1.887994 7.636678 7.856654 5.162607 4.214221 5.746380 5.137541 4.131418 5.211985 4.237732 7.065105 0.000000 4.614133 4.933093 4.296527 3.695932 2.111062 3.447696 2.611818 1.103177 3.419432 2.181278 3.892402 3.328367 6.171804 0.000000 3.458702 3.192228 4.775604 4.707933 2.167753 2.827427 2.756187 1.115774 2.808284 2.189477 3.376219 3.994971 4.481902 1.805742 0.000000 3.456664 3.171565 4.778535 4.698304 2.165150 2.819513 2.755558 2.803449 1.116770 3.367489 2.190082 3.991657 3.172849 3.803746 2.663586 0.000000 4.618938 4.914573 4.296581 3.676252 2.110875 3.446509 2.608977 3.420778 1.103269 3.894172 2.182561 3.319630 4.718662 4.212338 3.807181 1.806272 0.000000 2.803141 4.048113 6.648620 5.758219 3.431989 2.114588 4.580853 2.191686 3.908853 1.101387 3.408389 5.539381 5.495286 2.566895 2.488670 4.169178 4.933878 0.000000 3.628747 5.115488 5.972199 4.545049 2.738848 2.102658 4.009473 2.176052 3.321333 1.106762 2.732597 4.659406 6.149848 2.466116 3.096633 4.038745 4.095984 1.799775 0.000000 3.638532 5.110842 5.964462 4.523815 2.731288 2.102719 4.001536 3.316670 2.173762 2.730274 1.106813 4.646438 5.328822 4.084774 4.040215 3.096308 2.469126 3.726936 2.526431 0.000000 2.823708 4.045893 6.650045 5.739589 3.433074 2.115689 4.582172 3.915009 2.194593 3.410340 1.101822 5.532889 3.812152 4.936002 4.185267 2.497347 2.566302 4.217717 3.727862 1.799002 0.000000 5.587122 4.928167 2.337081 3.251749 2.131839 4.646935 1.029426 2.805854 2.817536 4.247726 4.256068 2.076950 5.406503 3.059014 2.736873 2.750125 3.073850 4.959270 4.717648 4.718995 4.975607 0.000000 4.298282 2.440159 7.935195 8.448839 5.860294 5.222674 6.235040 5.836982 4.914389 6.096373 5.232430 7.545959 1.103361 6.808753 5.054865 3.859550 5.432540 6.334564 7.074043 6.325895 4.846070 5.730665 0.000000 3.504714 2.504885 6.903547 7.076923 4.538688 3.972070 5.069895 4.813109 3.352677 4.997999 3.631184 6.317905 1.101600 5.869572 4.313097 2.409484 3.772465 5.493957 5.832393 4.683440 3.175998 4.793009 1.800900 0.000000 3.295739 2.488617 8.574780 8.600529 5.873827 4.448740 6.609254 5.820580 4.744711 5.626861 4.520345 7.906320 1.099981 6.883389 5.258576 3.929310 5.301463 5.855288 6.508383 5.556953 3.893627 6.369336 1.798810 1.807550 0.000000 8.544622 8.222603 0.990608 2.418980 4.362933 7.230427 3.112713 5.272480 5.272559 6.586757 6.585177 1.965494 8.582407 4.973409 5.658444 5.660928 4.972960 7.376130 6.555264 6.546287 7.375123 3.315887 8.895477 7.815331 9.500820 0.000000 1.0837483 0.2934018 0.2622599 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= 164 164 165 165 165 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5705 LenP2D= 18276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1346.04174192315 -1345.96459926072 0.077142662435 -1346.24194214766 -0.277342886936 -1346.19232386585 0.049618281808 -1346.31039015522 -0.118066289377 -1346.32816338528 -0.017773230051 -1346.32937448690 -0.001211101622 -1346.32952909262 -0.000154605727 -1346.32953806026 -0.000008967637 -1346.32970039302 -0.000162332763 -1346.32970025787 0.000000135150 -1346.32970073372 -0.000000475847 -1346.32970081247 -0.000000078749 -1346.32970085755 -0.000000045084 -1346.32970085966 -0.000000002107 -1346.32970085983 -0.000000000166 -1346.32970085982 0.000000000005 -1346.32970085984 -0.000000000017 -1346.32970086 18 1.342377015355e+03 -5.262156367520e+03 1.531736617924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68345654e-01 -4.87308602e-01 -1.62761062e-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 16 16 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003870587 0.063785204 0.037889856 -0.045910758 -0.064748200 0.003087167 0.023100650 -0.013384676 0.009245929 -0.019441423 0.058638899 -0.031477319 -0.030110335 -0.002865754 0.000138472 0.032589151 -0.003594936 -0.002444570 0.026630112 0.009182457 0.002827057 0.001220461 0.006205911 0.002567319 0.001655294 0.012980385 -0.000887491 0.004365384 -0.011297973 0.000239943 0.005179373 -0.001274039 -0.010144720 0.006387594 -0.063529375 0.022154480 -0.001812862 0.010742838 -0.031586949 0.000241716 0.002683490 -0.000740908 -0.000078188 0.002049084 -0.002708209 -0.000523430 -0.004338369 0.002724459 -0.004782363 -0.006974502 0.006036895 0.002311012 0.004397527 -0.004267213 0.000256310 0.001056918 -0.002249585 0.000264722 -0.002269816 0.001151447 0.002429922 -0.003431924 0.004566744 -0.001868029 0.005812568 -0.007237406 -0.001789221 -0.002594110 0.000873901 0.003298930 -0.001063501 -0.001265474 -0.001711734 0.004102036 0.000950858 -0.005772876 -0.000270140 0.000555315 0.064748200 0.018546150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.38092614888 -1346.38094625139 -0.000020102505 -1346.38094298851 0.000003262883 -1346.38094665080 -0.000003662299 -1346.38094678353 -0.000000132722 -1346.38094680077 -0.000000017245 -1346.38094680454 -0.000000003767 -1346.38094680495 -0.000000000414 -1346.38094680498 -0.000000000029 -1346.38094680 9 1.341650326004e+03 -5.275272879031e+03 1.538657994562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124410 -88.082738 -18.803735 -18.751111 -14.060565 -14.053412 -14.047532 -10.053575 -9.948953 -9.946678 -9.943167 -9.939939 -9.920230 -7.721635 -7.681687 -5.746549 -5.741725 -5.728913 -5.704794 -5.701304 -5.690872 -1.015289 -0.937841 -0.924977 -0.876327 -0.785163 -0.718657 -0.705746 -0.676228 -0.617502 -0.608241 -0.568354 -0.557050 -0.536672 -0.502137 -0.480206 -0.441671 -0.437764 -0.428715 -0.423552 -0.399960 -0.395206 -0.391594 -0.381679 -0.380804 -0.369919 -0.344992 -0.339793 -0.336081 -0.335396 -0.322226 -0.289927 -0.269019 -0.236936 -0.231838 -0.220196 -0.213752 -0.207213 -0.192977 -0.102169 -0.025401 -0.011531 0.009704 0.030399 0.054536 0.064315 0.073124 0.092412 0.100498 0.109640 0.117915 0.125961 0.128192 0.135344 0.141944 0.151574 0.157734 0.159264 0.168069 0.180960 0.186896 0.193389 0.200020 0.202946 0.226633 0.246214 0.255904 0.260648 0.267237 0.275810 0.295040 0.303543 0.309605 0.319492 0.326149 0.346148 0.358284 0.370758 0.379878 0.393445 0.399148 0.449392 0.459765 0.477610 0.484474 0.502355 0.531674 0.543133 0.557625 0.581798 0.593404 0.596000 0.606656 0.617022 0.625405 0.650277 0.672235 0.684703 0.708966 0.725610 0.742625 0.758780 0.776144 0.794118 0.829286 0.853771 0.863507 0.896450 0.897886 0.917957 0.920364 0.930946 0.976566 0.992451 1.010389 1.040981 1.055405 1.069825 1.084990 1.105699 1.119347 1.124406 1.193407 1.198326 1.233635 1.321050 1.398339 1.441173 1.506588 1.578618 1.651145 5.109012 5.114433 5.141023 5.146573 5.159922 5.190641 7.277234 7.325129 22.319319 22.482559 22.530963 22.545295 22.588951 22.636320 31.423148 31.434052 31.503707 41.450605 41.522020 191.479379 191.553189 121.096725 121.096640 29.116998 29.117677 22.046725 22.049230 22.049571 15.960600 15.957702 15.957709 15.957348 15.957428 15.957231 18.397733 18.395368 17.456630 17.464138 17.479757 17.456553 17.461931 17.475621 2.414096 2.304923 2.526954 1.881080 1.992004 1.472715 1.913951 1.905344 1.919739 1.496443 1.954370 1.860001 1.538684 1.675238 1.659537 1.332716 1.241928 1.113473 1.751496 2.406012 1.533587 1.307114 1.043776 1.102004 1.230654 2.348003 1.522518 1.256613 1.323504 1.696735 1.800807 2.370257 2.048529 2.463597 1.941197 1.900828 1.807253 1.858169 2.506819 2.380998 2.461898 1.941279 1.872341 1.380418 1.305936 1.782956 1.369364 1.318078 1.459595 1.949043 1.677912 1.422929 1.198842 1.382560 1.091262 1.345348 1.750661 1.540507 1.384781 1.190035 1.451825 1.683420 1.650306 1.496705 1.846818 1.382287 1.602719 1.408571 1.354022 1.636022 1.662735 1.641607 2.287628 1.352094 2.465019 2.171759 2.574696 2.332851 1.874256 2.114453 2.544154 2.251233 2.630029 2.164232 2.703823 3.231912 2.709370 2.649759 2.382777 2.368976 2.434077 2.383147 2.444953 2.480841 2.523980 2.505254 2.652121 2.636732 2.461039 2.746077 2.529813 2.738342 2.619970 2.933749 2.730493 2.899413 2.688984 2.687355 2.997134 2.850459 3.043194 2.900548 3.053052 2.782431 2.727722 2.629184 2.612912 2.729124 2.612974 2.647862 2.666078 2.736663 2.921545 2.735119 3.756341 3.741450 2.835734 4.122696 4.858218 5.105332 13.864930 13.851354 13.877732 13.832304 13.881056 13.843736 29.606187 29.687738 57.397877 57.407773 57.392576 57.412995 57.375263 57.388394 80.082389 80.075206 80.059099 105.854195 105.846179 495.025555 495.098502 1.341650326004D+03 PT2243.100S Thu Nov 9 15:14:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N N C C C C C C H H H H H H H H H H H H H 0.168427 0.089482 -0.456083 -0.242458 -0.086722 -0.442063 -0.310888 -0.376422 -0.360715 -0.333849 -0.348062 0.242800 -0.871068 0.206752 0.223903 0.211487 0.272639 0.227279 0.223336 0.225371 0.220289 0.322346 0.269376 0.270915 0.269615 0.384312 0.00000 -14.05341 -14.04753 -10.05357 -9.94895 -9.94668 -9.94317 -9.93994 -9.92023 -7.72164 -7.68169 -5.74655 -5.74172 -5.72891 -5.70479 -5.70130 -5.69087 -1.01529 -0.93784 -0.92498 -0.87633 -0.78516 -0.71866 -0.70575 -0.67623 -0.61750 -0.60824 -0.56835 -0.55705 -0.53667 -0.50214 -0.48021 -0.44167 -0.43776 -0.42872 -0.42355 -0.39996 -0.39521 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22.63632 31.42315 31.43405 31.50371 41.45060 41.52202 191.47938 191.55319 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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-0.10662 0.41611 -0.19158 -0.00322 -0.00833 0.00357 0.00474 -0.00327 0.00228 0.00218 0.00335 0.00116 -0.03010 0.00074 -0.00147 -0.00599 0.00054 -0.04940 -0.03721 -0.01608 -0.01319 0.00897 0.00020 0.00061 1 S 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74122 1.22708 0.98087 1.00639 1.11338 0.87959 1.78892 1.79799 1.80243 0.21369 0.21181 0.21113 0.56064 0.67898 0.73573 0.36770 0.67103 0.79888 0.74113 1.22722 0.97912 1.00852 1.08031 0.91298 1.81001 1.79300 1.78907 0.21030 0.21344 0.21313 0.83208 0.60111 0.56566 0.99829 0.65035 0.42732 1.13234 0.85945 0.95029 0.88874 1.02498 1.21331 1.21165 0.25335 0.46496 0.46370 1.13254 0.85918 0.97825 0.83710 1.23460 1.05568 1.09006 0.39887 0.30448 0.35671 1.15942 0.83082 0.83725 0.75845 0.93952 1.07444 0.97231 0.09972 0.22240 0.13934 1.15946 0.83094 0.83082 0.78306 0.93054 1.02027 1.03002 0.22993 0.29787 0.28727 1.15911 0.83128 0.82500 0.67950 0.92803 1.07520 1.10450 0.10464 0.30725 0.33983 1.17434 0.81419 0.73518 0.61833 0.91286 0.86513 0.85362 0.15038 0.12170 0.10651 1.17434 0.81416 0.73522 0.61969 0.85785 0.90070 0.87156 0.10119 0.15353 0.12142 1.17434 0.81418 0.73670 0.61746 0.85079 0.90579 0.87275 0.09274 0.17994 0.12154 1.17434 0.81418 0.73657 0.61641 0.91475 0.86456 0.85010 0.14728 0.11823 0.12855 1.17457 0.81447 0.80679 0.12335 0.84805 0.81433 0.79356 0.12182 0.12202 0.13340 1.17429 0.81442 0.72248 0.81522 0.94054 0.91242 0.83222 0.24594 0.22075 0.16597 0.51241 0.24817 0.50859 0.27213 0.51033 0.28388 0.51238 0.24689 0.51123 0.24453 0.50985 0.24351 0.50962 0.24075 0.51166 0.25129 0.48608 0.19742 0.50474 0.23124 0.50959 0.24315 0.50665 0.22065 0.47458 0.14002 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 S S O O N N N C C C C C C H H H H H H H H H H H H H 0.212536 -0.053065 -0.462770 -0.247464 -0.033678 -0.400180 -0.354358 -0.352248 -0.349662 -0.366231 -0.364961 0.247640 -0.844242 0.239426 0.219283 0.205792 0.240735 0.244233 0.246640 0.249629 0.237057 0.316500 0.264019 0.247260 0.272702 0.385406 0.00000 -5.76831715e-02 -3.21308525e-02 -7.63318614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1466 -0.0817 -1.9402 1.9474 -101.3756 -96.0704 -86.3012 -10.6562 1.9585 -2.4808 -6.7932 -1.4880 8.2812 -10.6562 1.9585 -2.4808 229.5702 88.7744 12.2603 61.8183 18.0946 -48.7154 49.6378 18.9224 3.0933 -7.0957 -3793.4561 -674.1285 -829.6760 -366.8316 14.7083 -226.3290 -105.8196 119.6663 -98.6975 -881.7746 -766.3938 -240.6081 -37.3218 40.8665 -32.6448 0 -1346.3809468 9.39E-9 3.665E-5 -5.0505739,-1.1062871,6.156861,-7.9226606,1.4561321,-1.8443929 C01 [X(C6H13N3O2S2)] -0.0576832 -0.0321309 -0.7633186 @ -0.000127549 0.000002771 -0.000011207 0.000045784 -0.000073200 0.000070228 0.000014989 -0.000019522 -0.000008008 -0.000021439 -0.000010893 -0.000000508 0.000066911 0.000046978 -0.000002342 0.000069928 -0.000103887 -0.000018939 0.000046704 -0.000020514 -0.000026920 -0.000097349 -0.000002601 -0.000006606 -0.000074210 0.000008197 -0.000027048 0.000091507 0.000026552 -0.000006770 0.000017515 0.000065104 -0.000057106 -0.000004156 0.000010582 0.000018427 -0.000007495 0.000042266 -0.000050588 0.000004602 0.000012445 0.000027597 0.000010028 0.000011115 -0.000012251 -0.000000484 -0.000002483 0.000030689 -0.000001004 -0.000008653 0.000010482 0.000010786 0.000008733 0.000001876 -0.000006744 0.000027435 0.000013869 -0.000013184 0.000004247 -0.000017761 -0.000014899 0.000007843 -0.000006952 0.000009665 0.000025185 0.000047520 -0.000001370 -0.000026097 0.000011747 -0.000004875 -0.000016724 0.000011911 0.000007225 -0.000027434 0.000025197 -0.000020888 0.000012557 -0.000016537 210.21309999999988 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000207030 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.21309999999988 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12920.inp" -scrdir="/scratch/" chk=000207030-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207030 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 32 32 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000277 0.000076 0.098416 0.029864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.946067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.5836010548 172 388 172 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 26 26 26 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 0 210.21309999999988 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396250 0.000000 7.690753 7.258434 0.000000 7.069204 7.399738 2.354561 0.000000 4.246574 4.551186 3.604846 2.901552 0.000000 1.739562 3.431766 6.467400 5.506703 2.870646 0.000000 5.439750 5.237502 2.259124 2.375469 1.411106 4.227102 0.000000 3.658493 4.009377 4.491382 3.922132 1.489454 2.505265 2.408889 0.000000 3.661718 3.998209 4.492199 3.909524 1.487860 2.502129 2.407657 2.487938 0.000000 2.793702 4.048074 5.872866 4.855110 2.469422 1.483394 3.743989 1.547395 2.920450 0.000000 2.802968 4.042352 5.872389 4.842419 2.468400 1.482256 3.742926 2.922540 1.547356 2.468218 0.000000 6.662055 6.615174 1.419938 1.249745 2.429871 5.281606 1.382233 3.454839 3.449538 4.678455 4.673037 0.000000 3.300425 1.887994 7.636677 7.856654 5.162608 4.214221 5.746380 5.137542 4.131418 5.211985 4.237733 7.065104 0.000000 4.614132 4.933094 4.296527 3.695932 2.111063 3.447697 2.611818 1.103177 3.419432 2.181279 3.892402 3.328367 6.171804 0.000000 3.458702 3.192228 4.775603 4.707933 2.167752 2.827427 2.756186 1.115774 2.808284 2.189477 3.376218 3.994971 4.481903 1.805741 0.000000 3.456664 3.171566 4.778535 4.698304 2.165150 2.819513 2.755558 2.803449 1.116770 3.367489 2.190082 3.991657 3.172849 3.803746 2.663586 0.000000 4.618938 4.914574 4.296580 3.676252 2.110875 3.446509 2.608978 3.420779 1.103269 3.894172 2.182561 3.319630 4.718662 4.212338 3.807181 1.806272 0.000000 2.803141 4.048114 6.648621 5.758220 3.431990 2.114588 4.580854 2.191686 3.908854 1.101387 3.408389 5.539381 5.495286 2.566895 2.488670 4.169179 4.933878 0.000000 3.628747 5.115488 5.972198 4.545049 2.738848 2.102659 4.009473 2.176052 3.321333 1.106763 2.732597 4.659406 6.149849 2.466116 3.096633 4.038745 4.095984 1.799776 0.000000 3.638532 5.110842 5.964462 4.523815 2.731288 2.102719 4.001536 3.316671 2.173763 2.730274 1.106813 4.646438 5.328822 4.084774 4.040215 3.096309 2.469125 3.726936 2.526431 0.000000 2.823708 4.045893 6.650044 5.739589 3.433074 2.115688 4.582172 3.915009 2.194593 3.410340 1.101823 5.532888 3.812152 4.936002 4.185266 2.497346 2.566301 4.217718 3.727862 1.799002 0.000000 5.587121 4.928167 2.337081 3.251749 2.131838 4.646935 1.029426 2.805853 2.817536 4.247725 4.256067 2.076949 5.406502 3.059013 2.736872 2.750125 3.073850 4.959270 4.717647 4.718995 4.975606 0.000000 4.298282 2.440158 7.935195 8.448839 5.860294 5.222674 6.235040 5.836982 4.914389 6.096373 5.232430 7.545959 1.103361 6.808753 5.054865 3.859550 5.432541 6.334564 7.074043 6.325895 4.846070 5.730665 0.000000 3.504715 2.504885 6.903546 7.076923 4.538688 3.972071 5.069895 4.813110 3.352677 4.997999 3.631185 6.317905 1.101600 5.869572 4.313098 2.409485 3.772466 5.493958 5.832394 4.683441 3.175998 4.793009 1.800900 0.000000 3.295739 2.488617 8.574779 8.600529 5.873827 4.448740 6.609254 5.820580 4.744710 5.626861 4.520345 7.906319 1.099981 6.883389 5.258576 3.929310 5.301463 5.855288 6.508383 5.556953 3.893626 6.369336 1.798810 1.807549 0.000000 8.544622 8.222603 0.990608 2.418980 4.362932 7.230428 3.112713 5.272480 5.272559 6.586758 6.585177 1.965494 8.582406 4.973409 5.658444 5.660928 4.972960 7.376131 6.555264 6.546287 7.375123 3.315887 8.895477 7.815331 9.500820 0.000000 C6H13N3O2S2 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 0 210.21309999999988 AuxInfo=1/0/N:13,8,9,10,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,11.1/rA:26SSOO1NNNCCCCC3CHHHHHHHHHHHHH/rB:s1;;;;s1;s5;s5;s5;s6s8;s6s9;s3s4s7;s2;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0837481 0.2934018 0.2622599 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= 6328 NPrTT= 30691 LenC2= 5705 LenP2D= 18276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1346.08963462965 -1345.45477630279 0.634858326868 -1346.05837357883 -0.603597276041 -1346.30778632461 -0.249412745788 -1346.30106973376 0.006716590856 -1346.37894351203 -0.077873778277 -1346.37992441291 -0.000980900879 -1346.38103760610 -0.001113193191 -1346.38106015361 -0.000022547506 -1346.38106401980 -0.000003866187 -1346.38099595697 0.000068062832 -1346.38098823000 0.000007726964 -1346.38099715565 -0.000008925645 -1346.38099727462 -0.000000118973 -1346.38099732106 -0.000000046444 -1346.38099740189 -0.000000080821 -1346.38099740258 -0.000000000695 -1346.38099740265 -0.000000000067 -1346.38099740265 0.000000000000 -1346.38099740 19 1.341650193893e+03 -5.275272746169e+03 1.538657953819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.23D-15 1.23D-09 XBig12= 3.71D+02 9.29D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.23D-15 1.23D-09 XBig12= 2.01D+02 3.98D+00. 78 vectors produced by pass 2 Test12= 8.23D-15 1.23D-09 XBig12= 1.91D+00 1.77D-01. 78 vectors produced by pass 3 Test12= 8.23D-15 1.23D-09 XBig12= 1.55D-03 5.91D-03. 53 vectors produced by pass 4 Test12= 8.23D-15 1.23D-09 XBig12= 1.29D-07 2.64D-05. 6 vectors produced by pass 5 Test12= 8.23D-15 1.23D-09 XBig12= 6.99D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.23D-09 XBig12= 1.31D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.628 -20.582 145.953 2.857 -4.839 100.044 253.082 -81.061 365.521 27.661 -57.078 183.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.700S Thu Nov 9 15:19:50 2017 -88.12442 -88.08273 -18.80373 -18.75111 -14.06056 -14.05342 -14.04753 -10.05357 -9.94896 -9.94668 -9.94318 -9.93994 -9.92023 -7.72164 -7.68168 -5.74655 -5.74173 -5.72892 -5.70479 -5.70130 -5.69087 -1.01529 -0.93784 -0.92498 -0.87633 -0.78516 -0.71866 -0.70574 -0.67623 -0.61750 -0.60824 -0.56835 -0.55705 -0.53667 -0.50214 -0.48021 -0.44167 -0.43777 -0.42872 -0.42355 -0.39996 -0.39520 -0.39160 -0.38168 -0.38080 -0.36991 -0.34499 -0.33980 -0.33608 -0.33540 -0.32223 -0.28993 -0.26902 -0.23693 -0.23184 -0.22020 -0.21376 -0.20721 -0.19298 -0.10217 -0.02540 -0.01152 0.00970 0.03040 0.05454 0.06431 0.07312 0.09241 0.10050 0.10964 0.11791 0.12596 0.12820 0.13535 0.14194 0.15157 0.15774 0.15926 0.16808 0.18096 0.18689 0.19339 0.20002 0.20293 0.22662 0.24620 0.25590 0.26066 0.26724 0.27584 0.29501 0.30354 0.30962 0.31950 0.32614 0.34614 0.35829 0.37075 0.37988 0.39343 0.39914 0.44936 0.45976 0.47760 0.48447 0.50233 0.53166 0.54313 0.55763 0.58179 0.59338 0.59597 0.60665 0.61701 0.62541 0.65026 0.67223 0.68470 0.70898 0.72560 0.74263 0.75879 0.77616 0.79416 0.82927 0.85377 0.86348 0.89645 0.89788 0.91797 0.92037 0.93095 0.97656 0.99248 1.01039 1.04097 1.05541 1.06981 1.08501 1.10570 1.11934 1.12440 1.19340 1.19835 1.23365 1.32107 1.39832 1.44116 1.50659 1.57860 1.65112 5.10901 5.11441 5.14102 5.14656 5.15992 5.19064 7.27724 7.32514 22.31933 22.48255 22.53097 22.54529 22.58894 22.63631 31.42315 31.43405 31.50371 41.45061 41.52202 191.47938 191.55319 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 S S O O N N N C C C C C C H H H H H H H H H H H H H 0.212574 -0.053071 -0.462776 -0.247446 -0.033846 -0.400281 -0.354300 -0.352092 -0.349736 -0.366254 -0.364811 0.247591 -0.844261 0.239429 0.219269 0.205833 0.240737 0.244233 0.246653 0.249626 0.237044 0.316484 0.264025 0.247259 0.272702 0.385416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N N C C C C C C 0.212574 -0.053071 -0.077360 -0.247446 -0.033846 -0.400281 -0.037816 0.106607 0.096833 0.124632 0.121859 0.247591 -0.060276 0.00000 -1.35508645e-02 6.75907768e-01 3.60685442e-01 1.58627996e+02 -2.05821271e+01 1.45952551e+02 2.85748317e+00 -4.83942801e+00 1.00043922e+02 -18.2369 -0.0025 -0.0019 -0.0017 5.3556 10.8438 30.8267 34.1098 57.9948 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 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 30.5649 33.7516 57.9571 73.7178 81.1597 85.3549 110.6218 150.7358 168.7474 215.8980 242.7978 292.4986 330.8339 350.5137 358.3564 403.7904 418.1279 462.6877 466.3403 478.7255 563.1782 587.8071 623.3668 645.7950 656.8357 699.1483 791.7422 827.4581 923.0215 925.2471 938.8007 956.7926 964.9089 999.7803 1029.5675 1041.6147 1063.0494 1105.4041 1117.2357 1177.4398 1182.1849 1198.4010 1264.2046 1271.1429 1282.6624 1308.3181 1327.9886 1336.0107 1341.2675 1342.7912 1362.2993 1435.6420 1441.7196 1447.8563 1456.6845 1457.2146 1469.2650 1502.9756 1712.9828 2897.8280 2910.4103 2997.8238 3001.4574 3005.5309 3065.2358 3068.9110 3095.7452 3101.5991 3109.2827 3130.2780 3416.6899 3590.1130 6.7200 7.2234 4.3339 4.7136 5.6196 3.3707 1.1851 4.7244 3.5154 3.1794 3.5564 6.7476 20.2707 3.2383 2.7031 3.8079 2.4232 4.6612 2.5447 1.1590 4.1885 1.2202 5.4933 7.0924 2.2691 9.5752 4.2878 1.5511 3.9824 2.2592 5.6343 1.2260 1.1765 2.6822 2.3758 1.7105 2.0159 2.2010 4.8620 1.9502 2.0420 1.6375 1.5733 1.4342 1.6921 1.3581 1.2461 1.1466 1.2698 1.2614 1.3678 1.0788 1.0571 1.0873 1.0852 1.0569 1.1402 1.6010 8.8110 1.0699 1.0692 1.0290 1.0631 1.0641 1.0908 1.0933 1.1004 1.1009 1.1033 1.1044 1.0760 1.0653 0.0037 0.0048 0.0086 0.0151 0.0218 0.0145 0.0085 0.0632 0.0590 0.0873 0.1235 0.3401 1.3072 0.2344 0.2045 0.3658 0.2496 0.5879 0.3261 0.1565 0.7827 0.2484 1.2577 1.7427 0.5768 2.7576 1.5836 0.6257 1.9990 1.1395 2.9258 0.6612 0.6454 1.5796 1.4838 1.0934 1.3422 1.5846 3.5757 1.5930 1.6814 1.3856 1.4815 1.3653 1.6402 1.3697 1.2947 1.2058 1.3459 1.3401 1.4956 1.3101 1.2946 1.3429 1.3567 1.3223 1.4502 2.1308 15.2328 5.2934 5.3361 5.4485 5.6429 5.6632 6.0384 6.0666 6.2132 6.2399 6.2844 6.3756 7.4008 8.0896 1.2961 1.8930 2.6504 1.8125 0.5596 0.4471 0.1233 9.4155 5.5174 3.1198 3.5297 0.7164 27.0189 8.4970 2.7351 5.2638 1.7322 57.9409 18.3476 190.7483 25.5092 55.9999 0.8997 0.6973 4.9092 17.8902 7.1655 0.0043 65.1475 1.4304 29.9719 15.3883 13.5584 230.0985 0.9527 4.7002 210.2404 44.7427 13.8877 3.7766 24.5822 0.1704 27.3091 23.9344 1.9827 2.3483 0.2124 1.7165 6.3647 20.2183 6.5755 13.4601 19.2017 16.8945 2.0784 8.3858 3.5694 109.8801 402.9711 43.8927 39.2520 30.7986 14.3043 49.5216 26.7340 22.8263 11.4047 7.2627 11.6714 14.0672 34.7767 55.0062 16 16 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.02 0.10 0.04 0.04 -0.12 0.09 -0.03 -0.03 0.21 0.33 -0.02 -0.10 -0.12 -0.03 -0.06 -0.02 -0.06 -0.08 -0.20 -0.06 -0.12 -0.09 0.02 -0.09 -0.09 -0.08 -0.10 -0.04 0.02 -0.07 -0.05 -0.07 0.08 0.06 0.22 0.04 0.07 -0.09 -0.15 -0.11 -0.07 -0.13 -0.09 0.03 -0.08 -0.07 0.06 -0.09 -0.12 -0.11 -0.10 -0.02 -0.09 -0.11 -0.04 0.03 -0.08 -0.07 0.06 -0.06 -0.01 -0.10 -0.13 -0.32 0.29 0.05 0.09 0.23 -0.04 0.04 0.21 0.09 0.09 -0.12 0.20 0.15 0.01 0.03 -0.04 0.20 0.03 -0.05 -0.19 0.15 -0.01 0.03 0.04 -0.29 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