Gaussian 09 GINC-KIMIK2025 CBGUSER 000042652 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.17559999999986 0 1 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7096.inp" -scrdir="/scratch/" chk=000042652.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 14 16 14 15 7 7 16 9 13 18 10 15 12 15 16 21 10 11 14 12 17 13 19 20 22 1.7151 1.7161 1.2606 1.2607 1.2228 1.3706 1.3704 1.0107 1.3833 1.3145 1.4066 1.3698 1.395 1.0165 1.4706 1.3774 1.3812 1.4168 1.0824 1.3774 1.0816 1.0811 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 13 10 2 2 3 15 15 16 5 5 10 6 6 9 9 9 12 7 7 11 5 5 12 1 1 10 1 1 6 4 4 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 13 18 18 15 3 12 12 16 21 21 10 11 11 9 14 14 12 17 17 11 13 13 12 19 19 10 20 20 6 8 8 8 22 22 89.1831 109.5718 125.7561 124.6721 108.9964 121.4647 119.2726 119.2627 126.7031 115.578 117.7189 125.2595 107.8403 126.9001 121.724 115.6393 122.6368 107.3702 125.7169 126.9129 127.9243 124.6969 107.3788 107.8389 120.0823 132.0787 109.7323 120.647 129.6207 116.449 115.8305 127.7204 129.9444 120.8315 109.2241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 13 13 18 18 9 9 18 18 15 15 10 10 2 2 3 3 16 16 21 21 15 15 21 21 5 5 11 11 5 5 10 10 6 6 9 9 9 9 17 17 7 7 11 11 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 9 9 9 9 13 13 13 13 10 10 15 15 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 10 20 6 8 10 11 10 11 12 19 12 19 9 14 1 8 11 13 11 13 1 6 1 6 4 22 4 22 6 14 6 14 12 17 12 17 1 20 1 20 7 13 7 13 5 19 5 19 -0.0035 179.9913 0.0061 179.9501 179.9312 0.0398 -0.0766 -179.968 -0.0283 179.977 179.9794 -0.0153 -179.9783 0.0037 -0.0066 -179.9429 0.0059 -179.9902 179.9623 -0.0338 -179.871 0.0656 0.0885 -179.9749 0.0065 179.9951 -179.9523 0.0364 -179.8897 0.1295 -0.0189 -179.9996 -0.0351 179.9649 -179.9243 0.0757 0.0006 -179.9936 179.9825 -0.0117 -179.9786 0.018 0.0214 -179.982 -179.9972 -0.0035 0.006 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 32738 LenC2= 5469 LenP2D= 18194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.47D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01154 0.01605 0.01714 0.01758 0.01758 0.01816 0.01926 0.01929 0.01996 0.02062 0.02079 0.02082 0.02091 0.02152 0.02154 0.02228 0.02266 0.02279 0.10011 0.10624 0.15356 0.16000 0.16003 0.16033 0.16106 0.16341 0.21424 0.22215 0.22284 0.23090 0.23685 0.24314 0.25000 0.25000 0.25018 0.25358 0.26517 0.30165 0.31533 0.33497 0.35715 0.35824 0.35881 0.36298 0.40314 0.43694 0.44491 0.44916 0.45855 0.46376 0.46644 0.47924 0.49282 0.50465 0.51844 0.54172 0.61198 0.76850 0.79465 0.94396 RFO step: Lambda=-4.98068478D-06. 1 2 3 0.00155997 0.00000148 0.00000000 0.00000071 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.39815 3.52987 2.44352 2.45453 2.35391 2.66677 2.60835 1.92500 2.66604 2.47656 2.72646 2.63867 2.67528 1.93357 2.75372 2.64849 2.63058 2.70569 2.05297 2.65714 2.05218 2.05582 2.10663 1.50220 1.92667 2.18444 2.17208 1.95894 2.16779 2.05943 2.05597 2.22557 2.03846 2.01915 2.15636 1.87761 2.24922 2.04424 2.01263 2.22632 1.85565 2.19851 2.22902 2.21070 2.16357 1.90892 1.85593 2.16304 2.26421 1.95091 2.06518 2.26709 2.00009 2.06304 2.22005 2.21160 2.16097 1.91062 -0.00021 3.14132 0.00017 3.14158 3.14149 -0.00041 0.00026 3.14155 0.00029 -3.14131 3.14152 -0.00008 -3.14154 -0.00011 -0.00007 -3.14147 0.00022 -3.14140 3.14141 -0.00021 -3.14014 0.00126 0.00134 -3.14045 0.00013 3.14155 -3.14135 0.00007 3.14158 0.00017 0.00036 -3.14104 0.00035 -3.14148 -3.14157 -0.00022 0.00024 -3.14129 -3.14154 0.00012 3.14139 -0.00018 0.00004 -3.14153 3.14155 -0.00003 -0.00006 3.14154 -0.00074 0.00066 0.00015 0.00000 0.00040 -0.00003 0.00027 0.00007 -0.00020 0.00014 0.00009 0.00041 0.00006 0.00006 -0.00024 0.00003 0.00054 0.00041 0.00004 0.00015 0.00005 0.00012 0.00012 0.00023 0.00010 0.00002 -0.00012 0.00025 0.00004 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00009 0.00005 -0.00015 0.00023 -0.00004 -0.00019 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00010 -0.00007 0.00017 0.00001 0.00025 -0.00025 -0.00045 0.00006 0.00039 -0.00008 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00066 -0.00023 -0.00020 -0.00017 -0.00013 -0.00010 -0.00004 -0.00006 -0.00034 -0.00028 -0.00027 -0.00009 -0.00007 0.00010 -0.00012 -0.00013 0.00001 -0.00001 -0.00006 -0.00001 -0.00004 -0.00002 -0.00023 -0.00008 -0.00004 0.00012 0.00003 -0.00013 0.00005 0.00007 -0.00022 0.00000 0.00022 0.00002 0.00003 -0.00006 0.00016 -0.00008 -0.00008 0.00006 -0.00006 -0.00001 0.00011 0.00006 -0.00017 0.00014 -0.00018 0.00004 0.00029 -0.00020 -0.00009 -0.00001 -0.00047 0.00048 -0.00003 -0.00011 0.00014 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00019 -0.00020 0.00020 0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00210 0.00354 0.00013 0.00000 0.00039 -0.00010 0.00038 0.00013 -0.00024 -0.00032 0.00013 0.00048 0.00019 0.00011 -0.00076 -0.00005 0.00076 0.00083 0.00009 0.00023 0.00012 0.00037 0.00024 0.00058 0.00033 0.00014 -0.00048 0.00131 -0.00011 0.00004 0.00007 0.00001 -0.00032 0.00031 0.00032 0.00005 -0.00037 0.00069 -0.00020 -0.00049 -0.00011 0.00019 -0.00008 -0.00010 0.00005 0.00005 -0.00031 -0.00044 0.00076 0.00026 0.00126 -0.00152 -0.00195 -0.00024 0.00219 -0.00033 0.00045 -0.00012 0.00030 0.00019 -0.00025 -0.00013 0.00040 0.00091 -0.00013 0.00038 -0.00065 -0.00048 -0.00012 0.00005 -0.00013 0.00012 0.00013 0.00000 0.00020 0.00020 -0.00013 -0.00013 -0.00010 0.00004 -0.00007 0.00007 -0.00035 0.00037 -0.00038 0.00034 0.00040 0.00012 -0.00022 -0.00050 -0.00077 -0.00035 -0.00023 0.00019 -0.00032 -0.00019 -0.00004 0.00009 0.00039 0.00039 -0.00004 -0.00004 0.00015 -0.00004 0.00016 -0.00004 -0.00248 0.00420 -0.00011 -0.00020 0.00022 -0.00023 0.00028 0.00008 -0.00030 -0.00066 -0.00014 0.00021 0.00010 0.00004 -0.00066 -0.00017 0.00063 0.00084 0.00008 0.00017 0.00011 0.00033 0.00022 0.00036 0.00026 0.00010 -0.00036 0.00134 -0.00024 0.00010 0.00014 -0.00021 -0.00032 0.00053 0.00034 0.00008 -0.00042 0.00085 -0.00028 -0.00057 -0.00005 0.00014 -0.00009 0.00001 0.00011 -0.00012 -0.00017 -0.00063 0.00080 0.00055 0.00106 -0.00161 -0.00196 -0.00071 0.00267 -0.00036 0.00034 0.00001 0.00029 0.00019 -0.00024 -0.00013 0.00037 0.00087 -0.00013 0.00037 -0.00062 -0.00045 -0.00012 0.00005 -0.00012 0.00011 0.00012 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00010 0.00003 -0.00007 0.00006 -0.00034 0.00036 -0.00037 0.00033 0.00038 0.00012 -0.00022 -0.00049 -0.00075 -0.00034 -0.00021 0.00020 -0.00030 -0.00018 -0.00004 0.00008 0.00038 0.00038 -0.00004 -0.00003 0.00014 -0.00004 0.00014 -0.00004 3.39567 3.53407 2.44342 2.45433 2.35413 2.66654 2.60863 1.92509 2.66574 2.47590 2.72631 2.63888 2.67537 1.93361 2.75307 2.64832 2.63121 2.70653 2.05305 2.65731 2.05229 2.05615 2.10685 1.50256 1.92692 2.18455 2.17172 1.96028 2.16755 2.05952 2.05611 2.22536 2.03815 2.01967 2.15670 1.87769 2.24880 2.04509 2.01235 2.22574 1.85560 2.19865 2.22894 2.21071 2.16368 1.90880 1.85576 2.16242 2.26500 1.95146 2.06624 2.26549 1.99813 2.06234 2.22272 2.21124 2.16131 1.91063 0.00008 3.14150 -0.00008 3.14145 -3.14132 0.00046 0.00013 -3.14127 -0.00033 3.14142 3.14140 -0.00003 3.14153 0.00001 0.00006 -3.14147 0.00023 -3.14139 3.14148 -0.00014 -3.14023 0.00129 0.00128 -3.14039 -0.00021 -3.14127 3.14146 0.00040 -3.14122 0.00029 0.00014 -3.14153 -0.00040 3.14137 3.14140 -0.00002 -0.00007 -3.14147 -3.14158 0.00020 -3.14141 0.00020 0.00000 -3.14157 -3.14149 -0.00007 0.00008 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000165 0.006912 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.794573e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 14 16 14 15 7 7 16 9 13 18 10 15 12 15 16 21 10 11 14 12 17 13 19 20 22 1.7982 1.8679 1.2931 1.2989 1.2456 1.4112 1.3803 1.0187 1.4108 1.3105 1.4428 1.3963 1.4157 1.0232 1.4572 1.4015 1.392 1.4318 1.0864 1.4061 1.086 1.0879 1.1148 -DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 14 9 9 13 10 2 2 3 15 15 16 5 5 10 6 6 9 9 9 12 7 7 11 5 5 12 1 1 10 1 1 6 4 4 8 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 13 18 18 15 3 12 12 16 21 21 10 11 11 9 14 14 12 17 17 11 13 13 12 19 19 10 20 20 6 8 8 8 22 22 86.0698 110.3898 125.1592 124.451 112.2392 124.2051 117.9965 117.7985 127.516 116.7954 115.6885 123.5501 107.5792 128.8708 117.1264 115.3152 127.5585 106.321 125.9653 127.7136 126.6638 123.9634 109.3728 106.3372 123.9333 129.7295 111.779 118.3262 129.8948 114.5968 118.2036 127.1996 126.7152 123.8143 109.4705 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 15 15 14 14 13 13 18 18 9 9 18 18 15 15 10 10 2 2 3 3 16 16 21 21 15 15 21 21 5 5 11 11 5 5 10 10 6 6 9 9 9 9 17 17 7 7 11 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 9 9 9 9 13 13 13 13 10 10 15 15 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 10 20 6 8 10 11 10 11 12 19 12 19 9 14 1 8 11 13 11 13 1 6 1 6 4 22 4 22 6 14 6 14 12 17 12 17 1 20 1 20 7 13 7 13 5 19 5 -0.0123 179.9843 0.0095 179.9995 -180.0057 -0.0233 0.0149 -180.0027 0.0164 180.0159 179.996 -0.0045 180.0033 -0.0062 -0.0039 -179.9929 0.0128 -179.9888 179.9895 -0.012 -179.9165 0.0721 0.0769 -179.9345 0.0076 -180.0024 180.0141 0.0041 -180.0007 0.01 0.0207 -179.9685 0.02 180.0065 180.0012 -0.0123 0.0135 -179.9825 -179.997 0.0069 -180.0117 -0.0104 0.0021 -179.9965 -180.0023 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74102 1.22739 0.97702 1.00743 1.09441 0.79837 1.79758 1.79490 1.80655 0.20971 0.21021 0.20903 0.70569 0.66947 0.81143 0.41617 0.34525 0.82471 1.13269 0.85888 0.98661 0.92193 1.36806 0.90318 1.04274 0.44111 0.18382 0.36518 1.13267 0.85890 0.98424 0.92130 0.95705 1.30828 1.05474 0.21921 0.41201 0.37151 1.13254 0.85916 0.98302 0.84236 1.21582 1.18235 0.98010 0.30107 0.31066 0.34822 1.15911 0.83112 0.83405 0.70812 0.99670 1.01461 1.13054 0.10501 0.15806 0.44003 1.15970 0.83031 0.88576 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-98.1039 -99.6063 10.2969 -0.0270 -0.0230 2.7857 -0.6416 -2.1440 10.2969 -0.0270 -0.0230 244.4881 -38.6939 0.0007 -43.5503 -35.6559 -0.0099 -29.9828 22.8186 0.0349 -0.0191 -5182.6145 -1398.7767 -101.1016 418.6963 -0.1662 138.5770 -0.2325 0.0831 0.0362 -1215.2647 -908.0135 -261.8739 -0.0628 -0.2541 35.6451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.17559999999986 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.070373 0.000000 8.672001 2.290720 0.000000 4.857874 6.535677 8.303597 0.000000 4.848762 4.560813 4.168846 6.493362 0.000000 2.691565 5.634810 6.682181 2.998209 3.769601 0.000000 7.713955 1.293057 1.298880 7.014076 3.621927 5.541863 0.000000 2.811442 7.730475 9.030661 2.379978 6.123757 2.424867 7.835298 0.000000 4.082726 4.246085 4.589674 5.082987 1.411193 2.447156 3.671874 4.858766 0.000000 2.651208 5.477110 6.037268 4.393635 2.527433 1.410809 5.063159 3.616111 1.457207 0.000000 5.203275 2.904717 3.702520 4.901400 2.269453 2.984553 2.568780 5.334049 1.401521 2.578968 0.000000 6.344405 2.346292 2.348749 6.291763 2.230280 4.361109 1.442778 6.745930 2.267623 3.699018 1.431790 0.000000 6.165123 3.655892 2.834116 7.128639 1.380279 4.725394 2.515042 7.145941 2.292141 3.683398 2.315767 1.406100 0.000000 1.798224 6.769025 7.064909 5.270493 3.086526 2.368055 6.221971 3.863919 2.556218 1.392042 3.868178 4.798620 4.436289 0.000000 1.867926 6.933319 7.974398 3.012695 4.786095 1.310541 6.848945 1.396325 3.593217 2.259965 4.286120 5.640325 5.882715 2.502460 0.000000 4.187501 7.531802 9.132593 1.245634 6.799582 3.051827 7.869199 1.415695 5.428144 4.435991 5.551665 6.980680 7.631280 5.003839 2.522213 0.000000 5.388639 2.816412 4.242346 4.080910 3.320955 2.837112 2.972822 4.937676 2.221016 2.965049 1.086384 2.265672 3.368376 4.351456 4.123648 4.896390 0.000000 4.695897 5.556626 4.958231 7.105645 1.018668 4.211044 4.559419 6.412510 2.164432 2.829000 3.250497 3.213311 2.129239 2.901629 5.025117 7.258545 4.268993 0.000000 7.025221 4.198431 2.742100 8.214288 2.181279 5.775824 2.928627 8.187102 3.329640 4.660282 3.377810 2.260180 1.085965 5.248778 6.895604 8.709368 4.404012 2.563481 0.000000 2.504714 7.219620 7.175070 6.354524 3.016214 3.421196 6.499494 4.904082 2.995265 2.250311 4.393393 5.057145 4.391324 1.087894 3.569210 6.082361 5.063155 2.479791 5.020613 0.000000 2.836678 8.732621 9.964999 3.235595 6.844465 3.294371 8.793039 1.023203 5.661192 4.317556 6.262480 7.654282 7.951944 4.268999 2.069981 2.075322 5.928926 7.015997 8.964861 5.218994 0.000000 4.850211 8.574081 10.229450 2.083236 7.884090 4.119368 8.959174 2.073407 6.524993 5.474615 6.664890 8.092956 8.741318 5.909014 3.408290 1.114782 5.988384 8.303598 9.817642 6.964851 2.234536 0.000000 0.8536528 0.2302063 0.1813116 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= 172 172 172 172 172 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 32738 LenC2= 5454 LenP2D= 18105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.62D-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= 171 171 171 171 171 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1149.61819318258 -1149.01821804137 0.599975141217 -1149.75107486850 -0.732856827139 -1149.79447574184 -0.043400873337 -1149.98061580590 -0.186140064058 -1149.96907290792 0.011542897982 -1150.04211650917 -0.073043601249 -1150.07091775841 -0.028801249246 -1150.07165218029 -0.000734421881 -1150.07193182744 -0.000279647148 -1150.07195335288 -0.000021525437 -1150.07195860547 -0.000005252593 -1150.07195999100 -0.000001385527 -1150.07200072835 -0.000040737354 -1150.07200085316 -0.000000124810 -1150.07200056857 0.000000284597 -1150.07200088389 -0.000000315318 -1150.07200092603 -0.000000042149 -1150.07200092754 -0.000000001504 -1150.07200092773 -0.000000000188 -1150.07200092777 -0.000000000046 -1150.07200092779 -0.000000000017 -1150.07200093 22 1.147129472641e+03 -4.937389777323e+03 1.523769728993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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. 2.97781587e+00 -3.47632100e+00 1.28658370e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.043483995 -0.057570652 0.000024641 0.017790300 0.041978310 -0.000036612 -0.040836278 -0.027875193 0.000092883 -0.033447407 0.018421005 0.000033556 -0.007339822 -0.015778525 -0.000030768 -0.005952936 0.014641120 -0.000029943 0.002542388 0.003555397 -0.000093068 0.004154869 0.011549559 -0.000028069 0.040234749 0.017357608 0.000111501 -0.034795337 -0.010447629 -0.000054415 0.003283425 0.028365719 -0.000089554 0.012965999 -0.002028627 0.000009039 -0.017252085 -0.032194470 0.000087759 -0.024427430 -0.012707793 0.000015108 -0.007947743 0.030696782 0.000033176 0.034649638 -0.004787567 -0.000012122 0.001606738 0.002664158 -0.000008438 0.000181143 -0.006583046 0.000003542 -0.006047771 0.001947141 0.000003052 -0.000940288 -0.003169368 -0.000010856 0.007854493 0.002334600 -0.000012592 0.010239361 -0.000368531 -0.000007819 0.057570652 0.017724500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.09608539373 -1150.09615014723 -0.000064753502 -1150.09612789888 0.000022248350 -1150.09616156330 -0.000033664419 -1150.09616213176 -0.000000568455 -1150.09616264182 -0.000000510061 -1150.09616273630 -0.000000094487 -1150.09616274203 -0.000000005728 -1150.09616274309 -0.000000001056 -1150.09616274313 -0.000000000043 -1150.09616274311 0.000000000023 -1150.09616274312 -0.000000000015 -1150.09616274 12 1.145870201883e+03 -4.898378834815e+03 1.505249792501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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 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 -88.151381 -18.785405 -18.783476 -18.774964 -14.200312 -14.089069 -14.086950 -14.032844 -10.032927 -10.032524 -9.983524 -9.973392 -9.971730 -9.963979 -9.961672 -9.924085 -7.752571 -5.774488 -5.770338 -5.763698 -1.093602 -0.986855 -0.943608 -0.937050 -0.934462 -0.884891 -0.772263 -0.762338 -0.742487 -0.693661 -0.663267 -0.628343 -0.594517 -0.568932 -0.550097 -0.515980 -0.505281 -0.500673 -0.469355 -0.461332 -0.457860 -0.436479 -0.427327 -0.427296 -0.405521 -0.403080 -0.402253 -0.379857 -0.378050 -0.372195 -0.360655 -0.311149 -0.284717 -0.263924 -0.257816 -0.252826 -0.246011 -0.242659 -0.228665 -0.223858 -0.206267 -0.120850 -0.098448 -0.071521 -0.061628 -0.022108 -0.008200 0.011805 0.026131 0.039860 0.052895 0.083567 0.094594 0.098077 0.105051 0.126003 0.129251 0.142416 0.152821 0.171820 0.178200 0.190451 0.211042 0.223423 0.227849 0.230176 0.244473 0.249973 0.253967 0.272362 0.274236 0.284885 0.298198 0.301724 0.304274 0.313016 0.318179 0.324700 0.353051 0.355055 0.357319 0.365291 0.391396 0.404972 0.414726 0.433364 0.436273 0.447091 0.476077 0.488887 0.501310 0.516100 0.520264 0.529617 0.529866 0.538129 0.543717 0.558523 0.569835 0.570112 0.581342 0.612545 0.618275 0.623264 0.635520 0.653354 0.686483 0.687556 0.716234 0.721666 0.746121 0.749293 0.760598 0.785429 0.789596 0.818625 0.825408 0.847465 0.861882 0.885688 0.902161 0.933717 0.941921 0.972338 1.007930 1.024125 1.045015 1.061316 1.080933 1.125397 1.188564 1.229341 1.316887 1.327913 1.378227 1.408008 1.440238 1.557608 1.598354 1.753960 5.053948 5.080199 5.164784 7.370989 22.273985 22.382050 22.421982 22.449733 22.554809 22.600823 22.656364 22.723573 31.355608 31.414324 31.443655 31.515107 41.464555 41.478477 41.566507 191.624059 121.095998 29.117007 29.117148 29.117519 22.046992 22.045178 22.044857 22.045098 15.956003 15.958043 15.955183 15.955133 15.955235 15.953825 15.954357 15.953860 18.392488 17.454746 17.459861 17.471260 2.486034 2.493999 1.871769 2.782985 2.026670 2.042319 1.884828 2.156630 1.792049 1.864149 1.916259 1.910049 1.618957 1.661097 1.530919 2.048578 1.545050 1.799662 1.556583 2.132465 1.644855 2.065099 1.987763 1.249484 1.675734 1.317204 1.644207 2.374625 1.586871 1.462592 1.933279 1.631587 1.707728 1.977389 1.558169 2.355487 1.752223 2.403448 2.355376 2.570371 1.510767 2.549302 1.872685 1.850182 1.974992 2.151696 2.014016 1.949685 1.724622 1.634450 1.863150 1.881238 2.163224 2.433867 1.985759 1.769358 1.592561 1.446825 1.611839 2.128044 1.618931 1.720506 1.583602 1.876181 1.218620 2.363037 2.275860 1.279909 1.984030 1.610365 1.349357 1.437011 1.906260 1.408733 2.322896 1.535653 1.373476 2.512746 2.106202 1.503437 1.897661 2.082295 2.379176 2.821517 1.551062 2.634584 1.708868 2.137024 2.928048 3.012871 3.261389 2.104553 2.678934 2.438361 2.062162 2.194182 2.557708 2.434697 2.013665 2.339258 2.532405 2.730342 2.561970 2.114196 2.471312 2.389853 2.644782 2.589045 2.633026 2.519347 2.299722 2.648055 2.658281 2.669846 2.481840 2.885598 2.566630 2.626256 2.722362 2.720261 2.641699 2.867332 2.826910 2.782486 2.820023 2.647400 2.820734 2.648942 2.776349 3.006705 2.729295 2.720860 3.462324 3.119399 3.962597 3.845271 4.082999 4.906742 4.927380 5.362160 13.838271 13.891352 13.872221 29.764972 57.407304 57.396433 57.401388 57.408613 57.403855 57.398975 57.393082 57.386896 80.066569 80.074343 80.072657 80.070020 105.851715 105.849723 105.838904 495.235548 1.145870201883D+03 PT1017.800S 2017-05-12T11:01:44.000+02:00 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 S O O O N N N N C C C C C C C C H H H H H H 0.353664 -0.204195 -0.219906 -0.155289 -0.377357 0.045333 0.042146 -0.303121 0.331102 0.315904 -0.468017 0.327503 -0.344529 -0.715148 -0.267271 -0.072307 0.322431 0.330464 0.296080 0.269993 0.330844 0.161676 0.00000 -14.08907 -14.08695 -14.03284 -10.03293 -10.03252 -9.98352 -9.97339 -9.97173 -9.96398 -9.96167 -9.92408 -7.75257 -5.77449 -5.77034 -5.76370 -1.09360 -0.98685 -0.94361 -0.93705 -0.93446 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1.00793 1.02413 1.04501 1.06132 1.08093 1.12540 1.18856 1.22934 1.31689 1.32791 1.37823 1.40801 1.44024 1.55761 1.59835 1.75396 5.05395 5.08020 5.16478 7.37099 22.27398 22.38205 22.42198 22.44973 22.55481 22.60082 22.65636 22.72357 31.35561 31.41432 31.44365 31.51511 41.46455 41.47848 41.56651 191.62406 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|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 -88.15138 -18.78541 -18.78348 -18.77496 -14.20031 -14.08907 -14.08695 -14.03284 -10.03293 -10.03252 -9.98352 -9.97339 -9.97173 -9.96398 -9.96167 -9.92408 -7.75257 -5.77449 -5.77034 -5.76370 -1.09360 -0.98685 -0.94361 -0.93705 -0.93446 -0.88489 -0.77226 -0.76234 -0.74249 -0.69366 -0.66327 -0.62834 -0.59452 -0.56893 -0.55010 -0.51598 -0.50528 -0.50067 -0.46936 -0.46133 -0.45786 -0.43648 -0.42733 -0.42730 -0.40552 -0.40308 -0.40225 -0.37986 -0.37805 -0.37220 -0.36066 -0.31115 -0.28472 -0.26392 -0.25782 -0.25283 -0.24601 -0.24266 -0.22867 -0.22386 -0.20627 -0.12085 -0.09845 -0.07152 -0.06163 -0.02211 -0.00820 0.01181 0.02613 0.03986 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74108 1.22729 0.97843 1.00704 1.09657 0.83685 1.79491 1.79263 1.80720 0.21074 0.21126 0.20958 0.66233 0.63007 0.80983 0.43482 0.42354 0.87123 1.13277 0.85882 0.99191 0.93014 1.34492 0.89677 1.04135 0.44050 0.19868 0.37288 1.13276 0.85884 0.98959 0.93145 0.93500 1.29694 1.05381 0.22677 0.42320 0.38169 1.13259 0.85912 0.98489 0.85457 1.16438 1.21581 0.97848 0.27867 0.34751 0.35388 1.15916 0.83113 0.83154 0.73172 0.98323 1.00488 1.12557 0.11781 0.17551 0.44508 1.15972 0.83031 0.88664 0.74453 0.92937 1.10205 0.90361 -0.08629 0.23672 0.27646 1.15964 0.83050 0.89343 0.63838 0.97780 0.97080 0.96964 0.11617 0.09727 0.31020 1.15918 0.83113 0.83155 0.70430 0.97604 0.97723 1.16464 0.14127 0.05577 0.46765 1.17431 0.81403 0.75918 0.35026 0.87195 0.85165 0.87063 -0.13471 -0.10750 0.22353 1.17436 0.81402 0.76906 0.31234 0.90318 0.85651 0.83200 -0.20607 -0.02014 0.21166 1.17431 0.81409 0.74807 0.58195 0.88488 0.95953 0.78877 0.09050 0.18272 0.21234 1.17428 0.81411 0.76058 0.33078 0.86022 0.86193 0.89187 -0.12349 -0.13543 0.24442 1.17434 0.81416 0.75765 0.51008 0.86797 0.91378 0.81207 0.12951 0.12396 0.21479 1.17433 0.81416 0.73952 0.69820 0.79902 0.95592 0.86596 0.11709 0.20201 0.32193 1.17446 0.81415 0.76849 0.47638 0.87460 0.82602 0.83639 0.05503 0.14707 0.23427 1.17456 0.81428 0.79851 0.36547 0.94524 0.82471 0.73016 0.11090 0.11903 0.16643 0.50210 0.17504 0.49236 0.17778 0.50496 0.19460 0.50693 0.22796 0.49179 0.18125 0.50985 0.32070 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 S O O O N N N N C C C C C C C C H H H H H H 0.254602 -0.208747 -0.230055 -0.169878 -0.405624 0.016887 0.036174 -0.308746 0.326664 0.353074 -0.437151 0.320733 -0.318314 -0.688143 -0.206873 -0.049285 0.322854 0.329860 0.300449 0.265119 0.326954 0.169447 0.00000 2.93012141e+00 -3.20748264e+00 -3.93956500e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4476 -8.1526 -0.0010 11.0423 -91.5502 -97.5085 -100.7238 15.0268 -0.0275 -0.0155 5.0440 -0.9143 -4.1296 15.0268 -0.0275 -0.0155 239.0490 -31.2661 -0.0762 -39.8866 -18.8943 -0.0869 -32.4423 26.1744 -0.0091 -0.0222 -5029.7973 -1523.4871 -103.3058 562.4827 -0.4634 220.8995 -0.0209 0.0155 0.1555 -1201.3414 -910.9090 -288.2247 -0.0370 -0.1618 55.6250 0 -1150.0961627 4.229E-9 3.264E-4 3.7500788,-0.6797915,-3.0702873,11.1720442,-0.020442,-0.0115475 C01 [X(C8H6N4O3S1)] 2.9301214 -3.2074826 -0.000394 @ -0.000847821 -0.000621548 -0.000007693 0.000059337 0.000137209 0.000018093 0.000007575 -0.000022964 0.000019351 -0.000369855 0.000186479 -0.000005942 0.000334531 0.000114728 0.000036706 -0.000219926 -0.000666981 0.000001113 -0.000132686 -0.000058873 -0.000055392 0.000302939 0.000165273 -0.000004154 0.000129382 -0.000410765 -0.000047774 -0.000515704 0.001016752 -0.000014911 0.000484379 0.000130676 0.000034448 -0.000232630 -0.000038851 0.000009676 -0.000406281 0.000009995 -0.000012826 0.001311438 -0.000505662 0.000008599 -0.000036203 0.000906203 0.000008273 0.000270978 -0.000119991 0.000016311 -0.000007300 0.000045667 0.000000935 -0.000059199 -0.000079906 0.000003087 0.000021503 -0.000133300 -0.000004020 -0.000266351 -0.000013355 0.000002765 0.000042696 -0.000044924 -0.000000534 0.000129200 0.000004140 -0.000006110 232.17559999999986 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000042652 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.17559999999986 0 1 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7589.inp" -scrdir="/scratch/" chk=000042652-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 000042652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001279 0.000325 0.013573 0.003062 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.992032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.1627029904 180 420 180 61 61 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 22 22 22 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 0 232.17559999999986 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.070372 0.000000 8.672001 2.290720 0.000000 4.857873 6.535676 8.303596 0.000000 4.848761 4.560812 4.168846 6.493361 0.000000 2.691564 5.634810 6.682180 2.998208 3.769601 0.000000 7.713954 1.293056 1.298880 7.014076 3.621927 5.541863 0.000000 2.811442 7.730475 9.030661 2.379978 6.123758 2.424868 7.835298 0.000000 4.082725 4.246085 4.589674 5.082986 1.411193 2.447156 3.671874 4.858766 0.000000 2.651208 5.477109 6.037268 4.393635 2.527433 1.410809 5.063159 3.616112 1.457206 0.000000 5.203274 2.904717 3.702520 4.901400 2.269453 2.984553 2.568781 5.334049 1.401520 2.578967 0.000000 6.344404 2.346292 2.348749 6.291763 2.230279 4.361109 1.442779 6.745931 2.267623 3.699017 1.431790 0.000000 6.165123 3.655891 2.834115 7.128639 1.380279 4.725395 2.515042 7.145942 2.292141 3.683398 2.315767 1.406100 0.000000 1.798224 6.769024 7.064909 5.270493 3.086526 2.368056 6.221971 3.863920 2.556219 1.392043 3.868178 4.798620 4.436289 0.000000 1.867926 6.933319 7.974399 3.012694 4.786095 1.310541 6.848946 1.396325 3.593217 2.259966 4.286120 5.640325 5.882716 2.502461 0.000000 4.187500 7.531803 9.132593 1.245635 6.799583 3.051828 7.869200 1.415695 5.428144 4.435991 5.551665 6.980680 7.631281 5.003839 2.522212 0.000000 5.388638 2.816412 4.242346 4.080909 3.320955 2.837111 2.972823 4.937677 2.221016 2.965048 1.086385 2.265672 3.368376 4.351456 4.123648 4.896390 0.000000 4.695896 5.556626 4.958231 7.105645 1.018669 4.211044 4.559420 6.412511 2.164432 2.829000 3.250497 3.213311 2.129240 2.901629 5.025118 7.258545 4.268993 0.000000 7.025221 4.198430 2.742099 8.214287 2.181279 5.775825 2.928628 8.187103 3.329640 4.660282 3.377810 2.260180 1.085965 5.248778 6.895605 8.709369 4.404013 2.563482 0.000000 2.504713 7.219620 7.175070 6.354523 3.016214 3.421195 6.499495 4.904082 2.995265 2.250311 4.393392 5.057145 4.391324 1.087893 3.569211 6.082361 5.063155 2.479791 5.020614 0.000000 2.836678 8.732621 9.964999 3.235596 6.844465 3.294371 8.793040 1.023203 5.661192 4.317557 6.262480 7.654282 7.951945 4.268999 2.069981 2.075322 5.928926 7.015997 8.964861 5.218994 0.000000 4.850210 8.574081 10.229450 2.083237 7.884089 4.119367 8.959174 2.073406 6.524993 5.474615 6.664890 8.092956 8.741318 5.909014 3.408289 1.114781 5.988384 8.303598 9.817643 6.964850 2.234536 0.000000 C8H6N4O3S 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 0 232.17559999999986 AuxInfo=1/0/N:11,13,14,16,12,9,10,15,5,8,6,7,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1,15.1/rA:22SO1O1O1NN2NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s2s3;;s5;s6s9;s9;s7s11;s5s12;s1s10;s1s6s8;s4s8;s11;s5;s13;s14;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8536530 0.2302063 0.1813116 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= 32738 LenC2= 5454 LenP2D= 18105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.62D-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= 171 171 171 171 171 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1149.63606692307 -1148.84853328890 0.787533634164 -1149.49735282647 -0.648819537561 -1149.77414862733 -0.276795800866 -1149.89311737661 -0.118968749282 -1149.90978513859 -0.016667761972 -1150.08609233566 -0.176307197073 -1150.09247059514 -0.006378259478 -1150.09587292364 -0.003402328503 -1150.09605539157 -0.000182467933 -1150.09606814250 -0.000012750927 -1150.09607164745 -0.000003504949 -1150.09618030230 -0.000108654854 -1150.09617950042 0.000000801878 -1150.09618037642 -0.000000875995 -1150.09618041028 -0.000000033864 -1150.09618056873 -0.000000158449 -1150.09618057522 -0.000000006488 -1150.09618057565 -0.000000000427 -1150.09618057578 -0.000000000132 -1150.09618057580 -0.000000000017 -1150.09618058 21 1.145870167058e+03 -4.898378745627e+03 1.505249695002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661802. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 6.50D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 5.74D+02 9.27D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 1.96D+00 1.68D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 3.69D-03 9.45D-03. 61 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 1.54D-06 1.41D-04. 20 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 1.32D-10 1.37D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 1.23D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.639 8.922 179.855 -0.017 0.038 53.268 468.617 52.952 472.978 -0.061 0.137 78.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.100S 2017-05-12T11:06:07.000+02:00 -88.15138 -18.78540 -18.78348 -18.77497 -14.20031 -14.08907 -14.08695 -14.03284 -10.03292 -10.03253 -9.98353 -9.97339 -9.97173 -9.96398 -9.96168 -9.92409 -7.75257 -5.77449 -5.77034 -5.76370 -1.09360 -0.98686 -0.94361 -0.93705 -0.93446 -0.88489 -0.77226 -0.76234 -0.74249 -0.69366 -0.66327 -0.62834 -0.59452 -0.56893 -0.55010 -0.51598 -0.50528 -0.50067 -0.46936 -0.46133 -0.45786 -0.43648 -0.42733 -0.42730 -0.40552 -0.40308 -0.40225 -0.37986 -0.37805 -0.37220 -0.36066 -0.31115 -0.28472 -0.26392 -0.25782 -0.25282 -0.24601 -0.24266 -0.22867 -0.22386 -0.20627 -0.12085 -0.09845 -0.07152 -0.06163 -0.02211 -0.00820 0.01180 0.02613 0.03986 0.05289 0.08357 0.09460 0.09808 0.10504 0.12600 0.12924 0.14240 0.15282 0.17182 0.17819 0.19045 0.21102 0.22342 0.22785 0.23017 0.24449 0.24997 0.25397 0.27236 0.27422 0.28485 0.29817 0.30173 0.30427 0.31302 0.31817 0.32469 0.35305 0.35507 0.35731 0.36527 0.39137 0.40497 0.41474 0.43337 0.43627 0.44709 0.47608 0.48886 0.50130 0.51610 0.52024 0.52959 0.52987 0.53811 0.54374 0.55851 0.56983 0.57008 0.58133 0.61257 0.61829 0.62326 0.63551 0.65335 0.68649 0.68756 0.71623 0.72168 0.74612 0.74929 0.76058 0.78540 0.78958 0.81864 0.82539 0.84748 0.86189 0.88569 0.90214 0.93370 0.94191 0.97231 1.00795 1.02414 1.04505 1.06131 1.08095 1.12537 1.18856 1.22934 1.31689 1.32792 1.37823 1.40803 1.44024 1.55763 1.59838 1.75398 5.05396 5.08017 5.16476 7.37098 22.27398 22.38205 22.42198 22.44974 22.55480 22.60082 22.65636 22.72357 31.35561 31.41432 31.44365 31.51511 41.46455 41.47847 41.56651 191.62406 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 S O O O N N N N C C C C C C C C H H H H H H 0.254547 -0.208720 -0.230038 -0.169852 -0.405714 0.016798 0.036138 -0.308713 0.326704 0.353149 -0.437187 0.320702 -0.318359 -0.688056 -0.206837 -0.049350 0.322895 0.329867 0.300516 0.265100 0.326948 0.169462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N N N C C C C C C C C 0.254547 -0.208720 -0.230038 -0.169852 -0.075848 0.016798 0.036138 0.018235 0.326704 0.353149 -0.114292 0.320702 -0.017843 -0.422956 -0.206837 0.120113 0.00000 -3.17666080e+00 -2.96361494e+00 3.93422367e-04 2.41638513e+02 8.92178450e+00 1.79854622e+02 -1.67703964e-02 3.76844886e-02 5.32677119e+01 -13.7442 -5.2575 -0.0017 -0.0012 0.0007 1.9135 9.7529 23.6006 54.6377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5073 23.5715 54.6376 57.9839 94.9287 129.9282 166.9858 199.3698 211.3135 262.9076 282.6550 308.1473 330.8040 409.4215 458.4628 522.0319 545.6336 549.6022 562.3205 579.5941 601.1606 602.2122 622.3007 678.5894 703.3555 730.4062 736.8684 768.2790 819.3903 832.3997 870.5525 877.4062 944.7123 953.1438 953.9319 997.7492 1041.1529 1118.3641 1129.0364 1166.6483 1207.8299 1231.4270 1291.7883 1351.5071 1357.2864 1387.3308 1408.7213 1425.7346 1443.5355 1474.3157 1517.7627 1577.3484 1617.6423 1670.2067 2930.6884 3232.8710 3258.0762 3263.3797 3531.0132 3599.7975 7.3898 6.0496 9.6334 11.4781 5.9060 10.6240 4.0831 5.3807 8.0946 12.2195 12.1636 5.0568 4.2402 6.5657 9.1942 8.2610 4.6591 7.5851 8.1114 2.8432 1.5144 1.2219 4.3409 2.0814 4.8082 2.1049 12.4602 6.6240 1.5167 7.9158 6.7808 1.4493 1.6290 6.3491 3.3416 5.6093 1.9861 1.7620 1.4785 1.8104 3.5364 2.3254 3.4623 8.8888 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