Gaussian 09 GINC-KIMIK2070 CBGUSER 000258170 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1874999999999 0 1 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3586.inp" -scrdir="/scratch/" chk=000258170.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 12 12 12 13 14 14 14 9 12 11 7 9 16 7 13 17 11 13 15 8 10 11 10 15 14 18 19 20 21 22 23 1.7257 1.8331 1.2025 1.3942 1.4151 1.0069 1.399 1.4358 1.012 1.4585 1.2931 1.1563 1.4167 1.4325 1.4674 1.3951 1.4192 1.5119 1.108 1.1047 1.1025 1.0988 1.1005 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 9 7 7 13 11 3 3 4 7 7 10 1 1 3 8 8 9 2 2 5 1 1 1 14 14 18 4 4 5 12 12 12 21 21 22 1 3 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 9 16 16 13 17 17 13 4 8 8 10 11 11 3 10 10 9 15 15 5 8 8 14 18 19 18 19 19 5 20 20 21 22 23 22 23 23 102.553 107.4336 127.6531 124.8664 115.4284 121.7483 122.8225 124.297 128.5169 109.1539 122.329 106.7396 120.8849 132.375 119.1715 131.805 108.9751 107.6891 126.652 125.6571 119.5698 127.4321 112.998 105.5311 109.7396 110.3164 111.7033 112.0906 107.4727 124.0596 114.0688 121.8715 112.7366 112.4142 110.6378 107.4313 106.8131 106.443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 6 6 15 15 10 10 2 2 -1 -2 180.8287 estimate D2E/DX2|estimate D2E/DX2 180.3364 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 12 12 9 9 9 9 9 16 16 7 7 16 16 13 13 17 17 7 7 17 17 13 13 11 11 3 3 4 4 7 7 11 11 7 7 10 10 1 1 3 3 1 1 1 18 18 18 19 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 12 12 12 7 7 7 7 9 9 9 9 7 7 7 7 13 13 13 13 11 11 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 14 3 10 14 18 19 4 8 4 8 1 10 1 10 3 8 3 8 5 20 5 20 2 8 4 20 10 11 10 11 9 15 9 15 2 5 2 5 8 15 8 15 21 22 23 21 22 23 21 22 23 -115.2219 67.6196 -179.7063 -59.2088 59.0211 179.1888 -0.9496 1.6031 -178.5354 -177.1208 0.6397 0.5496 178.3101 179.7661 -0.0792 -0.5415 179.6132 -0.2752 179.8363 -179.964 0.1475 -179.5909 0.2967 0.1523 -179.9676 0.8927 -179.3295 -179.2355 0.5423 -0.4865 179.9909 179.7716 0.249 179.254 -0.6229 -1.0339 179.0892 177.2883 -3.1831 -0.0882 179.4404 -61.0831 60.5307 179.3818 179.714 -58.6722 60.1789 59.0299 -179.3563 -60.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5494 LenP2D= 18369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.04D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00565 0.00724 0.01191 0.01442 0.01513 0.01544 0.01580 0.01681 0.01722 0.01796 0.01820 0.01920 0.02170 0.04244 0.05084 0.05321 0.05575 0.05864 0.06280 0.07775 0.10913 0.13477 0.14528 0.15761 0.15994 0.16001 0.16039 0.16154 0.18693 0.21408 0.22641 0.23126 0.24444 0.24671 0.24892 0.25023 0.25107 0.25699 0.27188 0.31530 0.32772 0.32951 0.33148 0.33468 0.33629 0.33687 0.33969 0.35043 0.35701 0.37395 0.38656 0.39017 0.42337 0.42870 0.44426 0.45601 0.45986 0.46390 0.47373 0.65160 0.95466 1.27476 RFO step: Lambda=-1.58355982D-06. 1 2 3 0.00207967 0.00000204 0.00000000 0.00000227 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.40207 3.64151 2.37903 2.61593 2.66646 1.92756 2.62022 2.65976 1.92947 2.74955 2.48072 2.25986 2.66067 2.74066 2.78109 2.66318 2.69166 2.89482 2.07996 2.08160 2.07273 2.08710 2.08650 2.08879 1.76321 1.89907 2.23489 2.14891 2.03054 2.14862 2.10402 2.11879 2.24741 1.90980 2.12597 1.85654 2.10520 2.32139 2.09432 2.30646 1.88150 1.87773 2.23261 2.17284 2.11138 2.17643 1.99538 1.88537 1.86345 1.86647 1.95511 1.96546 1.92247 2.19046 2.00042 2.09230 1.95286 1.94334 1.90661 1.89482 1.88425 1.87962 3.18777 3.15017 -2.15213 1.04140 3.12857 -1.04884 1.00882 3.12755 -0.01027 -0.04077 3.10460 -3.10045 0.00070 0.06627 -3.11576 3.13850 -0.00728 0.00157 3.13897 0.00257 -3.13711 3.13963 -0.00004 -3.13890 0.00229 -0.00025 3.13933 0.01539 -3.13531 -3.12274 0.00974 -0.01474 3.12456 3.13757 -0.00631 3.13432 -0.00685 -0.01922 3.12279 3.10310 -0.03630 0.00876 -3.13065 -1.07104 1.05296 3.12672 -3.11854 -0.99454 1.07922 0.98617 3.11017 -1.09925 0.00013 -0.00026 -0.00015 -0.00004 0.00007 -0.00004 0.00006 0.00016 -0.00004 0.00023 -0.00036 0.00071 -0.00010 0.00016 -0.00007 -0.00013 -0.00009 0.00021 0.00002 0.00001 0.00007 -0.00005 -0.00004 0.00000 -0.00001 0.00012 -0.00003 -0.00009 0.00004 0.00004 -0.00008 0.00008 0.00002 -0.00005 0.00004 -0.00001 -0.00006 0.00008 0.00010 0.00002 -0.00012 0.00007 -0.00001 -0.00006 -0.00008 0.00007 0.00001 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00010 0.00004 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00014 -0.00002 -0.00003 -0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00005 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00006 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00033 -0.00097 -0.00007 -0.00018 0.00006 0.00008 -0.00018 0.00026 0.00003 0.00058 -0.00028 0.00027 0.00010 0.00011 -0.00011 0.00000 0.00007 0.00035 0.00006 0.00006 0.00002 0.00005 0.00001 -0.00003 -0.00018 0.00006 0.00008 -0.00011 -0.00004 0.00018 -0.00014 0.00006 -0.00012 0.00004 0.00009 -0.00008 0.00007 0.00001 0.00050 -0.00043 -0.00005 0.00003 0.00003 -0.00006 -0.00018 0.00035 -0.00017 0.00015 0.00026 0.00063 -0.00031 -0.00036 -0.00028 0.00000 -0.00022 0.00023 -0.00015 -0.00013 -0.00013 0.00000 0.00016 0.00029 0.00149 0.00008 0.00364 0.00308 0.00226 0.00212 0.00225 -0.00025 -0.00070 0.00238 0.00193 0.00072 0.00114 -0.00175 -0.00133 -0.00038 0.00012 -0.00038 0.00012 -0.00011 0.00002 -0.00011 0.00002 0.00028 -0.00015 0.00013 -0.00001 -0.00001 0.00026 -0.00042 -0.00015 0.00071 0.00071 0.00039 0.00040 -0.00029 0.00016 0.00006 0.00051 -0.00061 -0.00061 -0.00113 -0.00114 0.00027 0.00007 0.00026 0.00004 -0.00016 0.00003 0.00093 0.00073 0.00092 -0.00025 -0.00049 -0.00023 0.00008 0.00018 -0.00008 0.00020 0.00023 -0.00007 0.00014 -0.00036 0.00026 -0.00029 0.00021 0.00008 -0.00021 -0.00014 0.00018 0.00004 0.00003 0.00014 -0.00011 -0.00004 0.00005 0.00040 0.00039 -0.00025 -0.00020 0.00009 -0.00001 -0.00007 0.00042 0.00004 -0.00024 0.00020 0.00005 -0.00021 0.00016 -0.00014 0.00058 -0.00043 0.00025 -0.00016 -0.00008 -0.00006 0.00011 -0.00005 0.00005 0.00008 -0.00007 0.00031 0.00004 -0.00042 -0.00045 0.00020 0.00025 -0.00007 0.00019 0.00018 -0.00022 0.00007 -0.00016 0.00029 -0.00107 -0.00538 -0.00572 -0.00079 -0.00035 -0.00083 -0.00011 0.00076 -0.00278 -0.00191 -0.00062 -0.00033 0.00189 0.00218 0.00131 0.00034 0.00089 -0.00008 -0.00060 -0.00004 -0.00019 0.00037 -0.00016 0.00038 0.00022 -0.00037 -0.00087 -0.00055 -0.00007 0.00025 0.00066 0.00048 0.00028 0.00011 -0.00003 -0.00060 0.00039 -0.00018 0.00010 0.00027 -0.00021 -0.00005 -0.00070 -0.00090 -0.00087 -0.00101 -0.00121 -0.00118 -0.00073 -0.00093 -0.00090 0.00008 -0.00146 -0.00030 -0.00011 0.00024 0.00000 0.00002 0.00049 -0.00004 0.00072 -0.00064 0.00052 -0.00019 0.00033 -0.00004 -0.00021 -0.00007 0.00053 0.00010 0.00009 0.00016 -0.00005 -0.00003 0.00002 0.00022 0.00045 -0.00016 -0.00030 0.00005 0.00016 -0.00021 0.00048 -0.00009 -0.00021 0.00029 -0.00003 -0.00014 0.00018 0.00036 0.00015 -0.00048 0.00027 -0.00014 -0.00014 -0.00024 0.00047 -0.00022 0.00019 0.00034 0.00056 0.00000 -0.00032 -0.00069 -0.00046 -0.00003 0.00048 -0.00022 0.00005 0.00005 -0.00022 0.00023 0.00012 0.00178 -0.00099 -0.00174 -0.00264 0.00147 0.00177 0.00143 -0.00036 0.00006 -0.00040 0.00002 0.00010 0.00081 0.00013 0.00085 0.00093 0.00046 0.00051 0.00004 -0.00071 -0.00001 -0.00030 0.00039 0.00012 0.00023 0.00036 -0.00038 -0.00088 -0.00029 -0.00049 0.00010 0.00136 0.00120 0.00067 0.00051 -0.00032 -0.00044 0.00045 0.00033 -0.00050 -0.00035 -0.00134 -0.00118 -0.00043 -0.00083 -0.00061 -0.00097 -0.00137 -0.00115 0.00020 -0.00020 0.00002 3.40215 3.64005 2.37874 2.61582 2.66670 1.92756 2.62023 2.66025 1.92943 2.75026 2.48008 2.26038 2.66048 2.74099 2.78105 2.66297 2.69159 2.89535 2.08006 2.08169 2.07290 2.08704 2.08647 2.08881 1.76343 1.89953 2.23473 2.14861 2.03059 2.14878 2.10381 2.11927 2.24732 1.90960 2.12626 1.85651 2.10506 2.32157 2.09467 2.30661 1.88102 1.87800 2.23248 2.17270 2.11114 2.17689 1.99515 1.88556 1.86380 1.86703 1.95512 1.96514 1.92178 2.19000 2.00040 2.09278 1.95264 1.94339 1.90666 1.89460 1.88448 1.87974 3.18955 3.14918 -2.15388 1.03876 3.13004 -1.04707 1.01025 3.12718 -0.01021 -0.04117 3.10462 -3.10035 0.00152 0.06640 -3.11492 3.13943 -0.00682 0.00208 3.13901 0.00185 -3.13712 3.13933 0.00035 -3.13878 0.00252 0.00010 3.13895 0.01451 -3.13560 -3.12324 0.00984 -0.01338 3.12576 3.13824 -0.00581 3.13400 -0.00729 -0.01877 3.12312 3.10260 -0.03664 0.00742 -3.13183 -1.07147 1.05213 3.12611 -3.11950 -0.99591 1.07807 0.98637 3.10997 -1.09924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000707 0.000099 0.007958 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497848e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 12 12 12 13 14 14 14 9 12 11 7 9 16 7 13 17 11 13 15 8 10 11 10 15 14 18 19 20 21 22 23 1.8003 1.927 1.2589 1.3843 1.411 1.02 1.3866 1.4075 1.021 1.455 1.3127 1.1959 1.408 1.4503 1.4717 1.4093 1.4244 1.5319 1.1007 1.1015 1.0968 1.1044 1.1041 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 9 7 7 13 11 3 3 4 7 7 10 1 1 3 8 8 9 2 2 5 1 1 1 14 14 18 4 4 5 12 12 12 21 21 22 1 3 3 3 4 4 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 9 16 16 13 17 17 13 4 8 8 10 11 11 3 10 10 9 15 15 5 8 8 14 18 19 18 19 19 5 20 20 21 22 23 22 23 23 101.0244 108.8089 128.0495 123.1234 116.3412 123.1066 120.5516 121.3975 128.7668 109.4235 121.8093 106.3719 120.6194 133.006 119.9955 132.1503 107.802 107.5859 127.9194 124.4946 120.9731 124.7002 114.3267 108.0236 106.7681 106.9408 112.0198 112.6126 110.1492 125.5039 114.6159 119.8801 111.8907 111.3451 109.2406 108.5651 107.9597 107.6942 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 6 15 10 2 -1 182.6459 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 9 9 9 9 9 16 16 7 7 16 16 13 13 17 17 7 7 17 17 13 13 11 11 3 3 4 4 7 7 11 11 7 7 10 10 1 1 3 3 1 1 1 18 18 18 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 9 9 12 12 12 7 7 7 7 9 9 9 9 7 7 7 7 13 13 13 13 11 11 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 3 10 14 18 19 4 8 4 8 1 10 1 10 3 8 3 8 5 20 5 20 2 8 4 20 10 11 10 11 9 15 9 15 2 5 2 5 8 15 8 15 21 22 23 21 22 23 21 22 -123.3082 59.6679 179.2538 -60.0942 57.8014 179.1953 -0.5885 -2.3359 177.8803 -177.6428 0.0402 3.797 -178.52 179.823 -0.417 0.0898 179.8499 0.147 -179.7429 179.8875 -0.0025 -179.8456 0.1312 -0.0145 179.8701 0.8816 -179.6402 -178.9201 0.5582 -0.8447 179.0243 179.7694 -0.3616 179.5834 -0.3925 -1.1012 178.9229 177.7948 -2.0798 0.5017 -179.3729 -61.3661 60.3301 179.1478 -178.6789 -56.9828 61.835 56.5035 178.1997 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74101 1.22740 0.97721 1.00768 1.07746 0.82062 1.78947 1.81231 1.79599 0.21199 0.20828 0.21110 0.59119 0.88372 0.67226 0.23050 0.89812 0.51098 1.13245 0.85919 0.97615 0.83940 1.31515 1.08623 1.00437 0.41760 0.20282 0.32390 1.15916 0.83110 0.83203 0.71505 0.97249 1.01155 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0.49128 0.18127 0.49442 0.19753 0.50671 0.20064 0.50994 0.22571 0.50931 0.24689 0.51094 0.26038 0.50890 0.24834 0.50946 0.25365 -3.1477 11.2594 -2.2104 11.8982 -93.0617 -89.1771 -94.6244 10.1191 -10.5063 -0.4377 -0.7740 3.1107 -2.3367 10.1191 -10.5063 -0.4377 23.1052 38.5462 -0.1522 70.9313 30.7595 -1.3021 33.5529 -17.4988 -31.3786 -2.9577 -3757.1002 -1065.6689 -291.9005 94.3106 -167.8272 8.6928 100.4673 -38.2886 126.2948 -795.4503 -715.1759 -233.5168 56.5863 -24.9610 -13.9180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1874999999999 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.115511 0.000000 2.787830 4.699870 0.000000 5.258927 4.147962 2.498495 0.000000 6.484606 2.363741 4.163785 2.418756 0.000000 4.144780 3.849132 4.819846 6.121214 5.666653 0.000000 3.979181 3.672791 1.384290 1.386559 2.790533 4.867793 0.000000 4.088693 2.420797 2.279236 2.441909 2.459078 3.709474 1.407965 0.000000 1.800296 4.487985 1.411030 3.629141 4.685033 3.591652 2.273056 2.307493 0.000000 2.938098 3.177755 2.278822 3.618505 3.880670 2.619517 2.288420 1.450295 1.409293 0.000000 5.517123 1.258929 3.669938 2.889761 1.454997 4.216950 2.501800 1.471691 3.761448 2.679712 0.000000 1.927004 6.412585 3.983797 6.254113 7.143714 3.912170 4.954421 4.770143 2.877710 3.517603 6.039043 0.000000 6.344869 3.550478 3.709556 1.407484 1.312738 6.375350 2.373907 2.753989 4.596828 4.175521 2.414632 7.186861 0.000000 2.808322 7.890862 5.279662 7.655511 8.658499 5.024073 6.375598 6.263788 4.234224 4.973316 7.550220 1.531871 8.659209 0.000000 3.428166 3.282081 3.653156 4.955773 4.735559 1.195867 3.678976 2.582866 2.507701 1.424365 3.329791 3.530687 5.308849 4.857678 0.000000 2.954775 5.687512 1.020020 2.894785 4.926865 5.711877 2.167315 3.270523 2.145790 3.252462 4.609048 4.266124 4.255847 5.380085 4.577255 0.000000 5.587900 5.167235 2.819938 1.021032 3.320325 6.986367 2.124048 3.380291 4.145260 4.410873 3.909726 6.682490 2.117664 7.996550 5.800888 2.851715 0.000000 2.479641 5.824004 4.294742 6.379384 6.893269 2.953735 5.033690 4.538439 3.013000 3.198001 5.652574 1.100667 7.136532 2.195999 2.804636 4.796790 6.954200 0.000000 2.482687 6.365489 3.822605 5.915722 6.884592 4.421203 4.724901 4.669348 2.994699 3.646457 5.902869 1.101533 6.850672 2.204000 3.896463 4.045166 6.292553 1.805580 0.000000 7.314322 4.448859 4.595593 2.114274 2.088300 7.463230 3.341384 3.849702 5.606190 5.264055 3.414505 8.190453 1.096844 9.645421 6.404734 4.989596 2.386274 8.188944 7.800663 0.000000 3.009859 8.551123 5.376082 7.786085 9.061548 5.956605 6.592769 6.709567 4.554858 5.523621 8.072255 2.197273 8.905730 1.104444 5.642939 5.265569 7.989060 3.120012 2.556869 9.831614 0.000000 2.991763 8.141457 5.700963 8.122403 9.048994 4.960706 6.797082 6.601220 4.548976 5.222719 7.873916 2.190205 9.106544 1.104126 4.941991 5.841639 8.497568 2.541833 3.120708 10.120781 1.793151 0.000000 3.805656 8.311612 6.093227 8.361142 9.213324 5.353072 7.092895 6.880558 5.036825 5.608147 8.072200 2.164340 9.289473 1.105340 5.341723 6.243583 8.740340 2.540771 2.557300 10.278869 1.787296 1.784024 0.000000 1.0415834 0.3320381 0.2636216 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= 169 170 170 170 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5479 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1038.78569951345 -1037.90939723409 0.876302279354 -1038.70208505098 -0.792687816889 -1039.08038158783 -0.378296536847 -1039.08131645139 -0.000934863555 -1039.10575791956 -0.024441468176 -1039.10846070096 -0.002702781395 -1039.10897723077 -0.000516529811 -1039.10918480327 -0.000207572505 -1039.10921709282 -0.000032289543 -1039.10921955050 -0.000002457683 -1039.10925130184 -0.000031751344 -1039.10925144298 -0.000000141138 -1039.10925134498 0.000000098002 -1039.10925156944 -0.000000224459 -1039.10925159806 -0.000000028626 -1039.10925159956 -0.000000001501 -1039.10925159964 -0.000000000073 -1039.10925159962 0.000000000015 -1039.10925159964 -0.000000000017 -1039.10925160 20 1.035744181317e+03 -4.488534731244e+03 1.389500897026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23840984e+00 4.42977183e+00 -8.69625197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021001649 0.003245733 -0.030038523 0.006321371 -0.077672654 0.025623906 0.020577749 -0.019987273 0.008032911 -0.001542445 -0.019474820 0.005218330 0.010374568 -0.006271011 0.003479398 -0.028513549 -0.081419054 0.020284250 0.004804664 0.003753678 -0.000090920 0.007693571 0.011203734 -0.001301115 0.018270367 0.009315903 0.001058987 0.000698013 -0.002202549 0.001150651 -0.005296537 0.072659773 -0.023530426 -0.001529260 -0.006083884 0.024554905 -0.013751064 0.019165538 -0.008211352 -0.016738895 -0.002153716 0.004745904 0.025177761 0.076658281 -0.019868311 -0.006268396 0.009187080 -0.003353431 0.003033146 0.007912946 -0.001862094 -0.001276345 0.002036482 -0.003243711 -0.000160805 0.000860886 -0.002320400 -0.002396465 -0.002201700 0.000406393 0.000628217 0.004311045 -0.001819529 0.001422528 -0.002518146 -0.002230813 -0.000526546 -0.000326272 0.003314989 0.081419054 0.021761109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.12489983913 -1039.12499591139 -0.000096072251 -1039.12499433388 0.000001577505 -1039.12499683493 -0.000002501050 -1039.12503175039 -0.000034915457 -1039.12503105266 0.000000697730 -1039.12503190591 -0.000000853248 -1039.12503204129 -0.000000135387 -1039.12503210144 -0.000000060145 -1039.12503210373 -0.000000002289 -1039.12503210381 -0.000000000083 -1039.12503210381 0.000000000001 -1039.12503210383 -0.000000000022 -1039.12503210 13 1.035073787293e+03 -4.464435084686e+03 1.377865813077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.117363 -18.737141 -14.101963 -14.101110 -14.013041 -14.012279 -10.025920 -10.010160 -10.007123 -10.000471 -9.962738 -9.949744 -9.949234 -9.944726 -9.911986 -7.718256 -5.741989 -5.736522 -5.726985 -0.977864 -0.944807 -0.927746 -0.841376 -0.833690 -0.772827 -0.764409 -0.721015 -0.672981 -0.633045 -0.620749 -0.604543 -0.586123 -0.558006 -0.522737 -0.483238 -0.471789 -0.449667 -0.447928 -0.432907 -0.428389 -0.418926 -0.390037 -0.365171 -0.356193 -0.352270 -0.348189 -0.336764 -0.322113 -0.313921 -0.300193 -0.292524 -0.277931 -0.249949 -0.239201 -0.233189 -0.205639 -0.200178 -0.091200 -0.066278 -0.055971 -0.021444 -0.015954 -0.000589 0.004092 0.023248 0.043419 0.077998 0.083072 0.094689 0.105922 0.111974 0.119400 0.133974 0.154271 0.157726 0.160459 0.168959 0.176188 0.193296 0.197819 0.211512 0.213845 0.220056 0.226516 0.234363 0.249196 0.258480 0.262604 0.267114 0.283196 0.286192 0.290936 0.303478 0.306546 0.312698 0.323034 0.331606 0.362965 0.369979 0.374248 0.389254 0.399398 0.409528 0.428405 0.437197 0.445381 0.456624 0.471531 0.490082 0.502538 0.514752 0.522192 0.523123 0.531018 0.574256 0.580633 0.584984 0.615783 0.626484 0.646784 0.653102 0.665628 0.686383 0.712716 0.741169 0.761699 0.768877 0.786529 0.802831 0.810952 0.840513 0.855650 0.873326 0.879488 0.901146 0.918881 0.935408 1.002998 1.010143 1.017876 1.033641 1.051392 1.066701 1.073499 1.094191 1.112973 1.128977 1.134343 1.172773 1.250125 1.330067 1.370830 1.400220 1.418831 1.720634 5.115266 5.123693 5.234794 7.439119 22.296699 22.428875 22.489970 22.497998 22.539763 22.609110 22.612463 22.648998 22.736140 31.406216 31.455959 31.491772 31.506297 41.567802 191.698280 121.096125 29.117100 22.044870 22.044647 22.047919 22.045528 15.954744 15.956907 15.956418 15.956274 15.953836 15.947527 15.958096 15.951889 15.957276 18.392992 17.452207 17.461160 17.473731 1.849274 2.379277 2.105170 2.133316 2.214132 1.790823 1.818220 1.615907 1.821704 1.662436 1.765930 1.735010 1.527014 1.620105 1.796945 1.678714 1.605607 1.178165 1.626770 1.486413 1.024865 1.396866 1.301057 1.276977 1.433759 1.591656 2.360682 1.078496 1.430404 1.596654 1.957353 1.582033 1.600162 1.648489 1.898992 2.033369 1.824731 2.320172 1.864385 1.767513 2.067189 1.854989 1.808800 2.419810 1.404117 1.590442 2.070700 1.600714 1.224842 1.213453 1.885499 1.759687 1.809968 1.889751 1.253905 1.226530 1.903626 1.427554 1.500128 1.643003 1.413121 1.323555 1.750816 1.417524 1.431613 1.409041 1.409934 1.302454 1.688477 1.373171 1.597782 1.643118 1.449703 1.568763 1.687488 2.472781 1.869770 1.568199 1.793601 2.319097 2.255242 1.743665 1.998027 2.236150 1.830450 3.034528 2.381015 1.786684 1.746427 2.152658 2.299701 2.095316 1.994696 3.083055 3.084147 2.304843 2.727559 2.667251 2.268314 2.074170 2.274092 2.232108 2.370921 2.151373 2.254697 2.689852 2.619598 2.823558 2.605750 2.589962 2.988898 3.217611 2.657122 3.418733 3.076195 2.892109 2.441024 2.686004 2.821817 2.877594 2.856156 2.882311 2.711402 2.846295 2.631771 2.995731 2.891237 2.685616 2.768800 2.923904 2.618961 3.828357 3.842360 3.966111 4.072394 5.189750 13.841174 13.872243 13.879988 29.786079 57.406882 57.399484 57.408129 57.409425 57.400732 57.394549 57.391702 57.403614 57.387714 80.073648 80.072872 80.070331 80.058106 105.843061 495.279820 1.035073787293D+03 PT1338.500S 2018-02-22T09:47:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N N N C C C C C C C C C H H H H H H H H 0.332701 -0.157268 -0.368206 -0.391038 0.004870 -0.004167 0.260485 -0.072460 -0.413325 0.377004 0.011632 -0.614037 -0.234910 -0.664662 -0.211241 0.327449 0.308050 0.292646 0.264350 0.243799 0.228674 0.242763 0.236893 0.00000 -14.01228 -10.02592 -10.01016 -10.00712 -10.00047 -9.96274 -9.94974 -9.94923 -9.94473 -9.91199 -7.71826 -5.74199 -5.73652 -5.72698 -0.97786 -0.94481 -0.92775 -0.84138 -0.83369 -0.77283 -0.76441 -0.72102 -0.67298 -0.63305 -0.62075 -0.60454 -0.58612 -0.55801 -0.52274 -0.48324 -0.47179 -0.44967 -0.44793 -0.43291 -0.42839 -0.41893 -0.39004 -0.36517 -0.35619 -0.35227 -0.34819 -0.33676 -0.32211 -0.31392 -0.30019 -0.29252 -0.27793 -0.24995 -0.23920 -0.23319 -0.20564 -0.20018 -0.09120 -0.06628 -0.05597 -0.02144 -0.01595 -0.00059 0.00409 0.02325 0.04342 0.07800 0.08307 0.09469 0.10592 0.11197 0.11940 0.13397 0.15427 0.15773 0.16046 0.16896 0.17619 0.19330 0.19782 0.21151 0.21385 0.22006 0.22652 0.23436 0.24920 0.25848 0.26260 0.26711 0.28320 0.28619 0.29094 0.30348 0.30655 0.31270 0.32303 0.33161 0.36297 0.36998 0.37425 0.38925 0.39940 0.40953 0.42840 0.43720 0.44538 0.45662 0.47153 0.49008 0.50254 0.51475 0.52219 0.52312 0.53102 0.57426 0.58063 0.58498 0.61578 0.62648 0.64678 0.65310 0.66563 0.68638 0.71272 0.74117 0.76170 0.76888 0.78653 0.80283 0.81095 0.84051 0.85565 0.87333 0.87949 0.90115 0.91888 0.93541 1.00300 1.01014 1.01788 1.03364 1.05139 1.06670 1.07350 1.09419 1.11297 1.12898 1.13434 1.17277 1.25012 1.33007 1.37083 1.40022 1.41883 1.72063 5.11527 5.12369 5.23479 7.43912 22.29670 22.42888 22.48997 22.49800 22.53976 22.60911 22.61246 22.64900 22.73614 31.40622 31.45596 31.49177 31.50630 41.56780 191.69828 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11736 -18.73714 -14.10196 -14.10111 -14.01304 -14.01228 -10.02592 -10.01016 -10.00712 -10.00047 -9.96274 -9.94974 -9.94923 -9.94473 -9.91199 -7.71826 -5.74199 -5.73652 -5.72698 -0.97786 -0.94481 -0.92775 -0.84138 -0.83369 -0.77283 -0.76441 -0.72102 -0.67298 -0.63305 -0.62075 -0.60454 -0.58612 -0.55801 -0.52274 -0.48324 -0.47179 -0.44967 -0.44793 -0.43291 -0.42839 -0.41893 -0.39004 -0.36517 -0.35619 -0.35227 -0.34819 -0.33676 -0.32211 -0.31392 -0.30019 -0.29252 -0.27793 -0.24995 -0.23920 -0.23319 -0.20564 -0.20018 -0.09120 -0.06628 -0.05597 -0.02144 -0.01595 -0.00059 0.00409 0.02325 0.04342 0.07800 0.08307 0.09469 0.10592 0.11197 0.11940 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0.48545 0.18401 0.48954 0.19354 0.50877 0.19186 0.51076 0.22521 0.51165 0.24106 0.50868 0.26503 0.50743 0.25299 0.50650 0.25743 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 S O N N N N C C C C C C C C C H H H H H H H H 0.256424 -0.203597 -0.371545 -0.370676 0.007774 -0.038001 0.273048 -0.054899 -0.370565 0.379349 0.004286 -0.578398 -0.245021 -0.647513 -0.200768 0.330541 0.316926 0.299374 0.264029 0.247294 0.226289 0.239582 0.236067 0.00000 -1.23647293e+00 4.56137229e+00 -1.04635225e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1428 11.5939 -2.6596 12.3032 -91.8673 -88.6277 -95.3127 11.5680 -11.9855 -0.5284 0.0686 3.3082 -3.3768 11.5680 -11.9855 -0.5284 16.3240 29.7798 -0.8073 75.1232 31.0831 -3.2812 32.5360 -17.4926 -33.6819 -4.0469 -3831.9748 -1038.9003 -325.6563 94.7568 -196.7335 6.0217 113.1618 -49.7920 145.1118 -812.0290 -740.7359 -235.8356 62.6469 -33.0672 -14.5382 0 -1039.1250321 7.635E-9 1.888E-4 0.0509989,2.4595935,-2.5105924,8.6004907,-8.9109214,-0.3928484 C01 [X(C9H8N4O1S1)] -1.2364729 4.5613723 -1.0463522 @ -0.000223455 -0.000056125 0.000209062 0.000049529 0.000152820 -0.000031460 0.000188772 -0.000070732 0.000070344 -0.000201054 0.000067621 -0.000044171 0.000053226 0.000466234 -0.000122503 -0.000326580 -0.000615344 0.000137682 -0.000000622 -0.000031091 0.000048875 0.000169704 0.000015806 -0.000042174 -0.000022525 -0.000162674 -0.000108051 -0.000246936 0.000126623 0.000049322 -0.000279999 -0.000243914 -0.000000995 0.000299135 0.000072462 -0.000362001 0.000274939 -0.000374695 0.000123678 -0.000284602 -0.000000414 0.000028005 0.000384196 0.000697920 -0.000114295 -0.000017840 -0.000035333 0.000044944 0.000059183 -0.000033445 0.000035637 0.000025577 0.000001273 0.000049156 -0.000014301 -0.000023426 0.000040808 0.000044478 0.000056498 0.000006351 0.000043591 -0.000043645 -0.000016412 0.000017352 0.000047644 -0.000001306 0.000008232 -0.000014060 -0.000000498 212.1874999999999 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258170 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4149.inp" -scrdir="/scratch/" chk=000258170-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000708 0.000196 0.018458 0.005982 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.843531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.3704494236 174 404 174 57 57 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 23 23 23 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 0 212.1874999999999 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.115511 0.000000 2.787830 4.699871 0.000000 5.258927 4.147963 2.498495 0.000000 6.484606 2.363741 4.163785 2.418756 0.000000 4.144780 3.849132 4.819846 6.121214 5.666653 0.000000 3.979181 3.672790 1.384291 1.386558 2.790532 4.867793 0.000000 4.088693 2.420797 2.279237 2.441910 2.459078 3.709474 1.407965 0.000000 1.800296 4.487985 1.411029 3.629141 4.685032 3.591652 2.273056 2.307493 0.000000 2.938099 3.177755 2.278822 3.618505 3.880669 2.619517 2.288420 1.450295 1.409294 0.000000 5.517124 1.258929 3.669938 2.889761 1.454996 4.216951 2.501800 1.471691 3.761448 2.679712 0.000000 1.927004 6.412585 3.983797 6.254113 7.143714 3.912171 4.954421 4.770143 2.877710 3.517604 6.039044 0.000000 6.344869 3.550478 3.709557 1.407485 1.312738 6.375351 2.373907 2.753989 4.596828 4.175521 2.414632 7.186862 0.000000 2.808322 7.890862 5.279662 7.655510 8.658498 5.024073 6.375598 6.263788 4.234223 4.973316 7.550220 1.531871 8.659209 0.000000 3.428166 3.282082 3.653156 4.955773 4.735559 1.195867 3.678976 2.582865 2.507701 1.424365 3.329791 3.530687 5.308849 4.857678 0.000000 2.954775 5.687512 1.020020 2.894784 4.926864 5.711877 2.167315 3.270523 2.145790 3.252462 4.609048 4.266124 4.255847 5.380085 4.577254 0.000000 5.587899 5.167234 2.819938 1.021032 3.320325 6.986367 2.124048 3.380291 4.145260 4.410874 3.909726 6.682490 2.117665 7.996549 5.800888 2.851714 0.000000 2.479641 5.824004 4.294743 6.379384 6.893269 2.953735 5.033691 4.538440 3.013001 3.198001 5.652575 1.100667 7.136533 2.195999 2.804636 4.796791 6.954200 0.000000 2.482687 6.365490 3.822605 5.915722 6.884592 4.421203 4.724901 4.669348 2.994699 3.646457 5.902869 1.101533 6.850672 2.203999 3.896463 4.045166 6.292553 1.805580 0.000000 7.314322 4.448858 4.595594 2.114275 2.088300 7.463230 3.341384 3.849703 5.606190 5.264056 3.414505 8.190453 1.096844 9.645421 6.404734 4.989596 2.386275 8.188944 7.800664 0.000000 3.009859 8.551123 5.376082 7.786084 9.061547 5.956605 6.592769 6.709567 4.554858 5.523621 8.072255 2.197272 8.905730 1.104444 5.642939 5.265569 7.989060 3.120012 2.556868 9.831614 0.000000 2.991764 8.141458 5.700963 8.122403 9.048994 4.960706 6.797083 6.601220 4.548976 5.222719 7.873917 2.190205 9.106544 1.104126 4.941991 5.841640 8.497568 2.541833 3.120708 10.120781 1.793150 0.000000 3.805656 8.311612 6.093227 8.361141 9.213324 5.353071 7.092895 6.880558 5.036825 5.608146 8.072200 2.164340 9.289473 1.105340 5.341723 6.243583 8.740340 2.540771 2.557300 10.278870 1.787297 1.784023 0.000000 C9H8N4OS 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 0 212.1874999999999 AuxInfo=1/0/N:14,12,15,13,10,8,7,11,9,6,4,5,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,14.1/rA:23SO1NNN2N1C3C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;;s3s4;s7;s1s3;s8s9;s2s5s8;s1;s4s5;s12;s6s10;s3;s4;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0415833 0.3320381 0.2636216 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= 6105 NPrTT= 31214 LenC2= 5479 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1038.79301622871 -1037.74905302394 1.043963204772 -1038.65004341661 -0.900990392673 -1039.09676706439 -0.446723647777 -1039.08326344199 0.013503622404 -1039.08958824370 -0.006324801710 -1039.12369230453 -0.034104060837 -1039.12491767038 -0.001225365844 -1039.12495415793 -0.000036487558 -1039.12497409099 -0.000019933052 -1039.12497639794 -0.000002306954 -1039.12502886032 -0.000052462377 -1039.12502893911 -0.000000078795 -1039.12502887772 0.000000061389 -1039.12502905025 -0.000000172530 -1039.12502906337 -0.000000013114 -1039.12502906475 -0.000000001379 -1039.12502906490 -0.000000000147 -1039.12502906489 0.000000000010 -1039.12502906492 -0.000000000030 -1039.12502906 20 1.035073816610e+03 -4.464435169569e+03 1.377865874471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 5.04D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 2.85D+02 2.52D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 2.26D+00 1.68D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 1.60D-03 5.15D-03. 58 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 5.64D-07 8.33D-05. 17 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 6.13D-11 8.47D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 1.07D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.588 6.284 160.870 -2.599 2.054 74.881 344.665 -3.819 423.862 -14.558 12.565 124.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.400S 2018-02-22T09:52:04.000+01:00 -88.11735 -18.73714 -14.10196 -14.10111 -14.01304 -14.01228 -10.02592 -10.01016 -10.00712 -10.00047 -9.96275 -9.94974 -9.94923 -9.94472 -9.91198 -7.71825 -5.74198 -5.73651 -5.72697 -0.97786 -0.94481 -0.92775 -0.84138 -0.83369 -0.77283 -0.76441 -0.72102 -0.67298 -0.63305 -0.62075 -0.60454 -0.58612 -0.55800 -0.52274 -0.48324 -0.47179 -0.44967 -0.44793 -0.43291 -0.42839 -0.41893 -0.39004 -0.36517 -0.35619 -0.35227 -0.34819 -0.33676 -0.32211 -0.31392 -0.30019 -0.29253 -0.27793 -0.24995 -0.23920 -0.23319 -0.20564 -0.20018 -0.09120 -0.06628 -0.05597 -0.02145 -0.01595 -0.00059 0.00409 0.02325 0.04342 0.07800 0.08308 0.09470 0.10592 0.11197 0.11940 0.13398 0.15427 0.15773 0.16045 0.16896 0.17619 0.19330 0.19784 0.21148 0.21384 0.22006 0.22653 0.23438 0.24919 0.25849 0.26261 0.26711 0.28320 0.28620 0.29095 0.30348 0.30653 0.31270 0.32303 0.33163 0.36298 0.36997 0.37425 0.38922 0.39939 0.40955 0.42841 0.43720 0.44538 0.45664 0.47153 0.49007 0.50256 0.51474 0.52221 0.52312 0.53102 0.57425 0.58064 0.58498 0.61580 0.62647 0.64678 0.65308 0.66563 0.68637 0.71273 0.74118 0.76169 0.76889 0.78653 0.80282 0.81096 0.84052 0.85566 0.87332 0.87949 0.90115 0.91888 0.93541 1.00301 1.01015 1.01787 1.03365 1.05139 1.06669 1.07350 1.09418 1.11296 1.12898 1.13434 1.17277 1.25013 1.33004 1.37081 1.40020 1.41884 1.72065 5.11527 5.12371 5.23479 7.43912 22.29670 22.42888 22.48997 22.49800 22.53976 22.60911 22.61246 22.64899 22.73613 31.40622 31.45596 31.49177 31.50630 41.56780 191.69829 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 S O N N N N C C C C C C C C C H H H H H H H H 0.256348 -0.203623 -0.371497 -0.370643 0.007734 -0.038026 0.273011 -0.054934 -0.370501 0.379350 0.004298 -0.578388 -0.244978 -0.647536 -0.200717 0.330536 0.316927 0.299371 0.264019 0.247295 0.226302 0.239583 0.236068 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 S O N N N N C C C C C C C C C 0.256348 -0.203623 -0.040961 -0.053715 0.007734 -0.038026 0.273011 -0.054934 -0.370501 0.379350 0.004298 -0.014998 0.002318 0.054417 -0.200717 0.00000 9.93659843e-01 -4.70335300e+00 5.65575288e-01 2.09587952e+02 6.28366419e+00 1.60869895e+02 -2.59932961e+00 2.05365378e+00 7.48809099e+01 -8.2940 -5.3477 -0.0010 0.0017 0.0026 5.9624 34.1609 52.1487 59.7365 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 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