Gaussian 09 GINC-KIMIK2078 CBGUSER 000295769 EM64L-G09RevD.01 18-Apr-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 162.14869999999996 0 1 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13395.inp" -scrdir="/scratch/" chk=000295769.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 000295769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 8 10 11 11 11 9 11 10 7 9 8 9 7 14 15 7 8 10 12 13 16 17 18 1.7481 1.7986 1.2143 1.3932 1.3525 1.3464 1.3804 1.3749 1.0103 1.0035 1.4227 1.4199 1.4671 1.1041 1.1018 1.0987 1.0986 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 7 7 14 7 7 8 3 3 5 4 4 6 1 1 3 2 2 6 1 1 1 16 16 17 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 9 14 15 15 8 10 10 5 6 6 6 12 12 3 4 4 6 13 13 16 17 18 17 18 18 104.1747 116.709 116.3531 120.283 121.9527 117.7643 116.7742 124.5935 118.6322 115.1289 120.9461 123.925 122.9923 117.4555 119.5523 119.8499 113.9248 126.2253 122.7806 120.9162 116.3032 112.0839 112.0852 107.8206 107.2509 108.7587 108.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 9 9 7 7 9 9 8 8 14 14 15 15 8 8 10 10 7 7 10 10 7 7 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 3 4 16 17 18 5 6 1 4 6 12 1 3 3 6 3 6 3 5 3 5 4 12 4 12 2 13 2 13 0.0026 -179.9978 60.3297 -60.3345 179.9968 179.9921 -0.0065 -179.9999 0.0005 -0.0055 179.9957 -179.9942 0.0054 0.0118 -179.9896 179.9828 -0.0186 0.0063 -179.9922 -179.9875 0.014 -0.0001 179.9987 179.9941 -0.0071 179.9255 -0.0797 -0.0682 179.9266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3318 LenP2D= 11485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.74D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.01057 0.01201 0.01606 0.01797 0.01852 0.01872 0.01997 0.02023 0.02024 0.02096 0.02143 0.07036 0.09915 0.10409 0.10977 0.14704 0.16000 0.16000 0.16005 0.16044 0.16182 0.21135 0.21591 0.22894 0.24519 0.25000 0.25003 0.25034 0.25175 0.25207 0.27994 0.33143 0.33298 0.33823 0.33832 0.34050 0.38123 0.40095 0.41591 0.45073 0.45844 0.47346 0.47787 0.50132 0.53600 0.54690 0.83807 RFO step: Lambda=-2.94596265D-07. 1 2 0.00068513 0.00000058 0.00000074 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.41266 3.55123 2.38960 2.59904 2.55898 2.56010 2.60516 2.59348 1.92527 1.91991 2.72435 2.69283 2.77511 2.06991 2.12044 2.07645 2.07640 2.08071 1.76150 2.04587 2.00403 2.05243 2.13862 2.09214 2.02029 2.16397 2.09893 2.01008 2.10990 2.16320 2.16740 2.04426 2.07152 2.08548 1.97883 2.21887 2.17567 2.08085 2.02666 1.91675 1.91624 1.84051 1.91838 1.93519 1.93541 -0.00032 3.14064 1.06101 -1.05025 -3.13621 3.14130 -0.00028 -3.14130 0.00102 -0.00026 -3.14143 3.14153 -0.00075 -0.00036 3.14121 3.14134 -0.00027 -0.00058 3.14103 3.14079 -0.00079 0.00087 -3.14115 -3.14050 0.00066 3.13858 -0.00285 -0.00324 3.13851 -0.00010 0.00020 -0.00001 -0.00007 0.00012 -0.00002 -0.00004 -0.00001 0.00001 0.00006 0.00004 0.00001 0.00007 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00005 -0.00005 -0.00006 0.00005 0.00005 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00022 0.00062 0.00013 -0.00005 -0.00013 0.00009 -0.00011 0.00000 -0.00002 -0.00009 0.00010 -0.00006 -0.00025 0.00003 -0.00017 -0.00008 -0.00008 -0.00009 -0.00015 0.00003 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00008 0.00009 0.00008 -0.00004 -0.00005 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00004 -0.00023 0.00026 -0.00031 -0.00032 -0.00020 0.00031 0.00024 0.00025 -0.00011 -0.00003 0.00010 0.00012 0.00011 0.00003 0.00000 0.00006 -0.00004 -0.00001 -0.00004 -0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00039 -0.00038 0.00039 -0.00039 -0.00049 0.00063 -0.00011 -0.00013 0.00030 -0.00009 -0.00003 -0.00004 0.00002 0.00018 0.00004 0.00002 0.00032 -0.00010 0.00017 0.00004 0.00004 0.00005 -0.00029 -0.00008 0.00006 0.00028 -0.00005 -0.00023 -0.00001 0.00010 -0.00009 0.00002 0.00008 -0.00011 -0.00001 -0.00007 0.00009 0.00007 -0.00003 -0.00004 -0.00009 0.00036 -0.00027 -0.00024 -0.00027 -0.00031 0.00020 0.00028 0.00030 -0.00094 0.00114 0.00018 0.00025 0.00021 0.00062 0.00029 0.00138 -0.00101 -0.00031 -0.00046 -0.00125 0.00102 -0.00024 0.00011 -0.00033 0.00001 0.00029 -0.00007 0.00015 -0.00021 -0.00028 -0.00012 -0.00014 0.00001 -0.00012 -0.00003 -0.00026 -0.00017 -0.00027 0.00124 0.00002 -0.00018 0.00017 0.00000 -0.00014 -0.00004 0.00000 0.00009 0.00014 -0.00004 0.00007 -0.00007 0.00000 -0.00004 -0.00004 -0.00004 -0.00045 -0.00005 0.00005 0.00022 -0.00006 -0.00016 -0.00003 0.00002 0.00000 0.00011 0.00005 -0.00015 -0.00003 -0.00008 0.00011 0.00002 -0.00003 0.00001 -0.00012 0.00012 0.00000 -0.00055 -0.00059 -0.00051 0.00051 0.00052 0.00055 -0.00105 0.00111 0.00028 0.00037 0.00032 0.00065 0.00029 0.00144 -0.00105 -0.00032 -0.00050 -0.00131 0.00105 -0.00025 0.00011 -0.00034 0.00002 0.00032 -0.00007 0.00017 -0.00022 -0.00030 -0.00012 -0.00016 0.00002 0.00027 -0.00041 0.00012 -0.00056 3.41240 3.55247 2.38963 2.59887 2.55916 2.56010 2.60502 2.59344 1.92527 1.92000 2.72449 2.69280 2.77518 2.06984 2.12043 2.07641 2.07636 2.08067 1.76106 2.04582 2.00407 2.05265 2.13856 2.09197 2.02027 2.16399 2.09893 2.01019 2.10995 2.16305 2.16738 2.04418 2.07162 2.08550 1.97881 2.21888 2.17555 2.08097 2.02666 1.91621 1.91565 1.84000 1.91889 1.93571 1.93596 -0.00137 -3.14143 1.06129 -1.04988 -3.13589 -3.14124 0.00001 -3.13986 -0.00003 -0.00058 3.14126 3.14022 0.00030 -0.00062 3.14133 3.14100 -0.00024 -0.00026 3.14096 3.14096 -0.00100 0.00057 -3.14127 -3.14067 0.00068 3.13886 -0.00326 -0.00312 3.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000042 0.002776 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 5 6 6 6 8 10 11 11 11 9 11 10 7 9 8 9 7 14 15 7 8 10 12 13 16 17 18 1.8059 1.8792 1.2645 1.3754 1.3542 1.3547 1.3786 1.3724 1.0188 1.016 1.4417 1.425 1.4685 1.0953 1.1221 1.0988 1.0988 1.1011 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 8 7 7 14 7 7 8 3 3 5 4 4 6 1 1 3 2 2 6 1 1 1 16 16 17 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 9 14 15 15 8 10 10 5 6 6 6 12 12 3 4 4 6 13 13 16 17 18 17 18 18 100.9267 117.2198 114.8223 117.5954 122.5339 119.8707 115.7542 123.9861 120.2598 115.1691 120.8886 123.9423 124.1832 117.1277 118.6892 119.4892 113.3789 127.1319 124.657 119.2237 116.1193 109.8218 109.7924 105.4534 109.915 110.8783 110.8909 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 11 11 9 9 9 9 9 7 7 9 9 8 8 14 14 15 15 8 8 10 10 7 7 10 10 7 7 8 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 3 4 16 17 18 5 6 1 4 6 12 1 3 3 6 3 6 3 5 3 5 4 12 4 12 2 13 2 -0.0185 -180.0548 60.7912 -60.1747 -179.6916 -180.0167 -0.0158 -179.9834 0.0584 -0.015 180.0094 179.9965 -0.0432 -0.0208 179.9782 179.9857 -0.0152 -0.0333 179.9677 179.9539 -0.0451 0.0501 -179.9746 -179.9376 0.0376 179.8276 -0.1632 -0.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.14869999999996 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.620576 0.000000 2.690483 4.807337 0.000000 2.630320 4.160399 2.437516 0.000000 5.024865 4.236821 2.336337 4.169918 0.000000 4.479008 2.357103 2.450289 2.431292 2.469418 0.000000 3.967047 3.661112 1.393244 2.797553 1.374918 1.422730 0.000000 3.883910 2.813970 2.779776 1.346436 3.715980 1.419928 2.420834 0.000000 1.748098 4.927964 1.352507 1.380412 3.563622 2.732779 2.337584 2.317009 0.000000 5.942316 1.214331 3.821763 3.741523 3.023741 1.467056 2.558605 2.482911 4.198159 0.000000 1.798598 7.598523 2.918084 4.072750 4.936372 5.272894 4.301820 5.112476 2.798333 6.703809 0.000000 4.728159 2.508980 3.883704 2.098292 4.639695 2.186732 3.429881 1.104124 3.317560 2.687483 6.108098 0.000000 6.560811 2.015782 4.154544 4.613561 2.691761 2.190597 2.769124 3.455092 4.822292 1.101793 7.069983 3.778942 0.000000 5.053965 5.245823 2.506403 4.721193 1.010320 3.374725 2.076565 4.497378 3.851692 4.033410 4.603329 5.491969 3.662494 0.000000 5.957638 3.928178 3.271405 4.813813 1.003471 2.719992 2.087503 4.111717 4.409364 2.747377 5.938792 4.880363 2.080110 1.724022 0.000000 2.434712 7.544440 2.846544 4.337481 4.602581 5.215114 4.134637 5.232726 3.028024 6.586984 1.098653 6.264122 6.855398 4.184753 5.589467 0.000000 2.434721 7.544099 2.846594 4.337552 4.602697 5.215150 4.134703 5.232767 3.028081 6.586961 1.098640 6.264151 6.855700 4.184827 5.589502 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0.08809 -0.01799 0.48934 0.28339 -0.81074 0.00009 -0.76627 1.90407 -0.84149 -1.33343 -0.94781 0.09235 0.06694 0.01057 0.49125 -0.11821 0.00000 -0.01419 0.01262 0.05957 -0.01522 -0.00210 0.02536 -0.12953 -0.02851 0.00586 0.01124 -0.00393 0.05369 -0.00200 0.01173 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74105 1.22735 0.97761 1.00747 1.09452 0.80043 1.79082 1.79693 1.80910 0.21143 0.21033 0.20906 0.61071 0.69266 0.83785 0.28215 0.45674 0.87328 1.13247 0.85920 0.97683 0.84125 1.25351 1.18829 0.95256 0.34560 0.28417 0.33924 1.15967 0.83040 0.87705 0.73650 0.98541 1.05425 0.90984 0.05124 0.10822 0.31649 1.15973 0.83034 0.88665 0.73571 0.95449 1.11278 0.86820 -0.09298 0.22333 0.29056 1.15904 0.83134 0.82043 0.73476 1.00540 0.96319 1.19609 0.19076 0.19405 0.52501 1.17420 0.81409 0.74780 0.38485 0.90610 0.90336 0.85604 -0.09311 -0.11828 0.27017 1.17446 0.81402 0.77836 0.26618 0.89588 0.87615 0.75694 0.05233 0.02937 0.18083 1.17446 0.81399 0.77313 0.53606 0.89529 0.96703 0.70350 0.13039 0.16634 0.18303 1.17440 0.81421 0.78018 0.51881 0.90841 0.87971 0.78199 0.04015 0.26446 0.24403 1.17450 0.81394 0.78996 0.45892 0.91881 0.92936 0.69413 0.11359 0.11802 0.16703 1.17418 0.81435 0.72582 0.80996 0.92437 0.85070 0.96808 0.20879 0.12697 0.26625 0.50565 0.20937 0.52566 0.33969 0.48930 0.17317 0.49871 0.18348 0.50527 0.21595 0.50528 0.21594 0.50586 0.23910 1.3688 -6.1592 -0.1138 6.3105 -73.6048 -66.4789 -72.7632 3.5823 -0.0572 0.4884 -2.6558 4.4700 -1.8142 3.5823 -0.0572 0.4884 28.8575 -59.9140 24.5643 -40.5225 -53.5465 3.2951 -23.3164 -4.7722 7.9788 1.7584 -2393.7617 -552.6642 -92.8035 40.0741 50.4541 -17.5377 5.3646 59.3488 1.1501 -506.3052 -413.7689 -132.2601 1.1274 21.3035 -16.7215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.760696 0.000000 2.739096 4.872387 0.000000 2.671628 4.266684 2.447055 0.000000 5.054633 4.294314 2.319617 4.187640 0.000000 4.539510 2.422308 2.450676 2.456659 2.484229 0.000000 4.007698 3.736128 1.375353 2.818167 1.372411 1.441664 0.000000 3.928427 2.911943 2.768824 1.354744 3.722730 1.424987 2.427809 0.000000 1.805904 5.006514 1.354156 1.378590 3.554248 2.735058 2.330046 2.303027 0.000000 6.005864 1.264524 3.816131 3.777618 3.029887 1.468524 2.569409 2.509221 4.202740 0.000000 1.879229 7.684493 2.906158 4.124943 4.860876 5.281331 4.264364 5.138179 2.842421 6.701061 0.000000 4.766326 2.598793 3.864095 2.094845 4.638473 2.174620 3.427353 1.095347 3.297666 2.708356 6.137362 0.000000 6.620290 2.059995 4.143292 4.657467 2.684292 2.206017 2.774762 3.492234 4.827436 1.122087 7.039064 3.816722 0.000000 5.026721 5.309872 2.453210 4.702719 1.018810 3.379987 2.053502 4.480674 3.802647 4.045965 4.455300 5.471365 3.671731 0.000000 6.005803 3.976992 3.268659 4.850042 1.015970 2.744836 2.101296 4.136477 4.415659 2.758370 5.876770 4.897395 2.067610 1.761023 0.000000 2.477759 7.570770 2.804458 4.335270 4.501907 5.174584 4.060352 5.202061 3.025446 6.532281 1.098810 6.231935 6.776898 4.026546 5.498411 0.000000 2.477338 7.561967 2.795221 4.329652 4.491924 5.166032 4.050861 5.194880 3.019314 6.523725 1.098782 6.225186 6.768754 4.016768 5.488465 1.799227 0.000000 2.417955 8.725516 3.997948 4.971450 5.947170 6.339751 5.361804 6.089335 3.789292 7.774169 1.101062 7.039890 8.136470 5.492138 6.962968 1.811648 1.811763 0.000000 2.1612450 0.5476662 0.4381794 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3313 LenP2D= 11446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.78D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -869.465665991085 -869.385756325911 0.079909665174 -869.626157219929 -0.240400894018 -869.650041784351 -0.023884564421 -869.682961859920 -0.032920075569 -869.685288888475 -0.002327028555 -869.685621254152 -0.000332365677 -869.685654807735 -0.000033553583 -869.685660267413 -0.000005459678 -869.685733955869 -0.000073688455 -869.685733483256 0.000000472612 -869.685734142975 -0.000000659719 -869.685734136770 0.000000006205 -869.685734160053 -0.000000023282 -869.685734160708 -0.000000000655 -869.685734160798 -0.000000000091 -869.685734160787 0.000000000011 -869.685734160806 -0.000000000018 -869.685734161 18 8.669633548557e+02 -3.362737863775e+03 9.680898466847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38514644e-01 -2.42320585e+00 -4.47886841e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014738327 0.034177551 -0.000427384 -0.050692603 0.054469038 0.002821275 -0.012226558 -0.007515407 0.000513032 0.006590738 0.008209594 -0.000254825 0.002611849 0.006409906 -0.000057151 -0.005152494 0.001776106 0.000242125 0.019818434 -0.007437597 -0.000973950 0.001922592 0.002788504 -0.000056696 -0.024690098 -0.006476205 0.001094756 0.045129810 -0.039787689 -0.002422914 0.008304790 -0.029852673 -0.000618078 0.003212025 -0.005219996 -0.000192329 -0.005041477 -0.013104895 0.000101372 0.008518837 -0.001415272 -0.000402699 -0.012220292 -0.001763621 0.000550367 -0.001373072 0.000651818 -0.002073802 -0.001168071 0.000585566 0.002207710 0.001717264 0.003505273 -0.000050809 0.054469038 0.015820163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -869.694190584241 -869.694500660763 -0.000310076522 -869.694448270662 0.000052390101 -869.694510984028 -0.000062713367 -869.694512242495 -0.000001258466 -869.694514219951 -0.000001977456 -869.694514259612 -0.000000039661 -869.694514242425 0.000000017187 -869.694514356181 -0.000000113756 -869.694514361637 -0.000000005457 -869.694514361729 -0.000000000092 -869.694514361790 -0.000000000060 -869.694514361797 -0.000000000007 -869.694514362 13 8.665256339179e+02 -3.349499691457e+03 9.617218763829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 O O O O O O O O O O O O O O O O O O O O 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 -88.110347 -18.767174 -14.051730 -14.023565 -14.016145 -10.024229 -10.009834 -9.997294 -9.964939 -9.938787 -9.928697 -7.711464 -5.734558 -5.728882 -5.721582 -0.957365 -0.938688 -0.883701 -0.822295 -0.758738 -0.722137 -0.647338 -0.616611 -0.589937 -0.551288 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121.096034 29.117537 22.045588 22.045092 22.045672 15.956948 15.956321 15.956096 15.954463 15.953058 15.956179 18.392558 17.452776 17.461624 17.472040 2.617480 1.864631 1.945080 2.109468 1.859080 1.869376 1.611520 1.774230 1.821150 1.670568 1.491076 1.693308 1.564535 1.538022 1.129135 1.553215 1.266404 1.020016 2.202209 1.567147 1.530281 1.405226 1.892920 1.531046 2.058312 1.761239 1.984093 1.875008 2.195053 1.858837 1.862229 2.006301 1.982597 1.545255 2.429725 1.274017 2.134903 1.277870 1.264175 1.589457 1.707052 0.949654 1.273173 1.692001 1.469245 2.071967 1.229112 1.708404 1.331185 1.308462 1.457004 1.789011 1.507071 1.340032 1.814103 1.384936 1.599537 2.475928 2.155017 1.461368 1.959759 2.517231 2.212249 3.008620 1.617515 2.993972 1.864037 2.557752 1.990633 2.734427 2.080438 3.413057 2.608410 2.600780 2.376368 2.530249 2.104884 2.296729 2.369544 2.648072 2.500196 2.502669 2.613538 2.702837 2.594721 3.050899 2.996789 2.868743 2.982105 2.882907 2.647205 2.536253 2.873781 2.734258 2.545451 2.679471 2.644924 2.931428 3.640568 3.806470 4.059398 5.048642 13.839647 13.881939 13.884732 29.763401 57.410663 57.401434 57.397905 57.393523 57.402603 57.386029 80.071156 80.071765 80.070361 105.844582 495.225413 8.665256339180D+02 PT474.200S 2018-04-18T04:25:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C H H H H H H H 0.370527 -0.173099 -0.029078 0.031202 -0.620070 0.154776 0.175471 -0.343220 -0.406356 -0.178260 -0.869465 0.284985 0.134647 0.337534 0.317804 0.278776 0.278783 0.255042 0.00000 -10.02423 -10.00983 -9.99729 -9.96494 -9.93879 -9.92870 -7.71146 -5.73456 -5.72888 -5.72158 -0.95737 -0.93869 -0.88370 -0.82230 -0.75874 -0.72214 -0.64734 -0.61661 -0.58994 -0.55129 -0.53070 -0.50523 -0.46706 -0.43180 -0.41874 -0.41866 -0.39671 -0.38939 -0.37001 -0.35717 -0.35474 -0.34087 -0.30813 -0.28677 -0.27250 -0.23742 -0.22020 -0.21359 -0.21213 -0.11392 -0.07163 -0.03186 -0.00545 0.02283 0.02688 0.07597 0.07949 0.10851 0.11788 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11035 -18.76717 -14.05173 -14.02357 -14.01615 -10.02423 -10.00983 -9.99729 -9.96494 -9.93879 -9.92870 -7.71146 -5.73456 -5.72888 -5.72158 -0.95737 -0.93869 -0.88370 -0.82230 -0.75874 -0.72214 -0.64734 -0.61661 -0.58994 -0.55129 -0.53070 -0.50523 -0.46706 -0.43180 -0.41874 -0.41866 -0.39671 -0.38939 -0.37001 -0.35717 -0.35474 -0.34087 -0.30813 -0.28677 -0.27250 -0.23742 -0.22020 -0.21359 -0.21213 -0.11392 -0.07163 -0.03186 -0.00545 0.02283 0.02688 0.07597 0.07949 0.10851 0.11788 0.12929 0.14639 0.15662 0.16704 0.18495 0.20420 0.21303 0.22347 0.22427 0.24439 0.24462 0.25767 0.26753 0.28473 0.28926 0.31166 0.32051 0.33189 0.35429 0.36491 0.37458 0.38253 0.39480 0.40141 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22728 0.97849 1.00709 1.09643 0.83042 1.79001 1.79529 1.80925 0.21187 0.21098 0.20938 0.59511 0.66510 0.83479 0.31855 0.47670 0.89595 1.13257 0.85912 0.98035 0.86488 1.21799 1.18615 0.94900 0.34882 0.31739 0.35083 1.15964 0.83042 0.87631 0.72859 0.99541 1.05346 0.91229 0.04386 0.10108 0.31588 1.15978 0.83028 0.89078 0.74604 0.94846 1.10708 0.86697 -0.09117 0.21780 0.29076 1.15906 0.83132 0.82052 0.74195 1.00191 0.96097 1.19196 0.19977 0.19152 0.52047 1.17423 0.81411 0.74738 0.39158 0.89931 0.89862 0.85249 -0.10409 -0.11294 0.26827 1.17446 0.81402 0.77926 0.26607 0.89892 0.87587 0.75601 0.05178 0.02448 0.18109 1.17447 0.81399 0.77448 0.53110 0.89520 0.96720 0.70064 0.13170 0.16922 0.18478 1.17445 0.81422 0.77609 0.53626 0.89354 0.87519 0.77039 0.04726 0.25593 0.24123 1.17458 0.81399 0.78709 0.48682 0.90295 0.91451 0.68342 0.10779 0.11464 0.18297 1.17428 0.81433 0.72742 0.81213 0.92098 0.80894 0.96442 0.21097 0.13658 0.25887 0.50958 0.20273 0.51611 0.35562 0.48507 0.17581 0.49124 0.18613 0.50541 0.21718 0.50535 0.21705 0.50572 0.24699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C H H H H H H H 0.306230 -0.207102 -0.016936 0.033213 -0.619444 0.171019 0.178042 -0.342784 -0.384567 -0.168759 -0.828914 0.287689 0.128266 0.339115 0.322629 0.277408 0.277604 0.247291 0.00000 6.49507768e-01 -2.45835809e+00 -5.06818553e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6509 -6.2485 -0.1288 6.4642 -76.5626 -66.2572 -73.0743 3.4988 0.0466 0.5037 -4.5979 5.7075 -1.1096 3.4988 0.0466 0.5037 34.3343 -62.1112 24.6809 -40.3077 -55.0531 3.2932 -23.5276 -6.0693 7.9738 1.8012 -2496.2546 -571.4393 -93.7543 42.1982 53.8922 -20.5119 5.6787 61.0144 1.7457 -513.7158 -423.6552 -134.4570 1.1443 21.6161 -17.7308 0 -869.6945144 9.294E-9 7.724E-5 -3.4184324,4.2433929,-0.8249605,2.6013082,0.0346639,0.3745046 C01[X(C6H7N3O1S1)] 0.6495078 -2.4583581 -0.0506819 @ -0.000158753 0.000219776 -0.000015873 0.000015752 -0.000001239 -0.000028207 -0.000095632 -0.000132414 -0.000019642 -0.000001430 -0.000026742 -0.000033837 0.000072225 0.000067679 0.000006198 0.000031560 -0.000001604 -0.000013232 0.000107383 -0.000007572 -0.000034963 -0.000007531 0.000016528 -0.000016470 0.000112082 0.000132279 0.000092807 -0.000102198 0.000039218 0.000078540 0.000118413 -0.000323123 -0.000006266 0.000019883 -0.000019189 0.000001993 0.000011517 -0.000052817 -0.000027038 -0.000006629 -0.000026339 0.000001539 -0.000051992 -0.000032667 0.000007917 -0.000026434 0.000040273 -0.000012457 -0.000029278 0.000044024 0.000018167 -0.000008937 0.000063930 0.000000824 162.14869999999996 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295769 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.14869999999996 0 1 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13807.inp" -scrdir="/scratch/" chk=000295769-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 000295769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000318 0.000079 0.008867 0.002656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.781361e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.5576215524 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.760696 0.000000 2.739096 4.872387 0.000000 2.671628 4.266683 2.447055 0.000000 5.054634 4.294315 2.319617 4.187640 0.000000 4.539511 2.422308 2.450676 2.456660 2.484229 0.000000 4.007698 3.736128 1.375353 2.818167 1.372411 1.441665 0.000000 3.928428 2.911943 2.768825 1.354744 3.722730 1.424987 2.427810 0.000000 1.805904 5.006514 1.354156 1.378591 3.554248 2.735059 2.330046 2.303028 0.000000 6.005865 1.264524 3.816132 3.777619 3.029887 1.468524 2.569410 2.509221 4.202740 0.000000 1.879229 7.684494 2.906158 4.124943 4.860877 5.281332 4.264364 5.138180 2.842421 6.701062 0.000000 4.766326 2.598793 3.864095 2.094844 4.638474 2.174620 3.427353 1.095347 3.297667 2.708357 6.137363 0.000000 6.620290 2.059995 4.143293 4.657468 2.684293 2.206017 2.774763 3.492234 4.827436 1.122087 7.039064 3.816722 0.000000 5.026722 5.309872 2.453210 4.702719 1.018810 3.379987 2.053502 4.480674 3.802647 4.045965 4.455301 5.471365 3.671731 0.000000 6.005803 3.976992 3.268659 4.850041 1.015970 2.744836 2.101295 4.136477 4.415658 2.758370 5.876770 4.897395 2.067610 1.761022 0.000000 2.477760 7.570771 2.804458 4.335270 4.501907 5.174585 4.060352 5.202062 3.025446 6.532282 1.098810 6.231936 6.776899 4.026546 5.498411 0.000000 2.477338 7.561966 2.795220 4.329651 4.491923 5.166031 4.050860 5.194879 3.019313 6.523725 1.098782 6.225186 6.768753 4.016768 5.488464 1.799226 0.000000 2.417956 8.725517 3.997948 4.971451 5.947171 6.339752 5.361804 6.089336 3.789292 7.774170 1.101062 7.039890 8.136471 5.492138 6.962968 1.811648 1.811763 0.000000 C6H7N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.14869999999996 AuxInfo=1/0/N:11,8,10,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.1/rA:18SO1N2N2NC3C3C3C3C3CHHHHHHH/rB:;;;;;s3s5s6;s4s6;s1s3s4;s2s6;s1;s8;s10;s5;s5;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 2.1612446 0.5476661 0.4381794 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= 3570 NPrTT= 18017 LenC2= 3313 LenP2D= 11446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.78D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -869.471705628603 -868.948550793133 0.523154835470 -869.359567248143 -0.411016455010 -869.638133562719 -0.278566314576 -869.677265067292 -0.039131504573 -869.691801215472 -0.014536148180 -869.694327025072 -0.002525809600 -869.694461724115 -0.000134699044 -869.694495892408 -0.000034168293 -869.694501176901 -0.000005284493 -869.694502120261 -0.000000943360 -869.694505191397 -0.000003071136 -869.694505210483 -0.000000019086 -869.694505190467 0.000000020017 -869.694505334668 -0.000000144201 -869.694505355230 -0.000000020563 -869.694505355864 -0.000000000633 -869.694505355934 -0.000000000070 -869.694505355937 -0.000000000004 -869.694505355934 0.000000000003 -869.694505356 20 8.665256918245e+02 -3.349499735518e+03 9.617219167848e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 7.56D+02 2.47D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 2.17D+02 3.44D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.28D+00 2.62D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 7.17D-04 3.27D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.63D-07 1.19D-04. 11 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 4.25D-11 8.47D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 5.05D-15 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.340 1.647 114.074 0.004 0.016 45.701 426.804 -0.277 256.594 0.066 0.044 67.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.300S 2018-04-18T04:27:23.000+02:00 -88.11034 -18.76717 -14.05173 -14.02357 -14.01615 -10.02423 -10.00983 -9.99729 -9.96494 -9.93879 -9.92869 -7.71146 -5.73456 -5.72888 -5.72158 -0.95737 -0.93869 -0.88370 -0.82229 -0.75874 -0.72214 -0.64734 -0.61661 -0.58994 -0.55129 -0.53070 -0.50523 -0.46706 -0.43180 -0.41874 -0.41866 -0.39671 -0.38939 -0.37001 -0.35717 -0.35474 -0.34087 -0.30813 -0.28677 -0.27250 -0.23742 -0.22020 -0.21359 -0.21213 -0.11392 -0.07163 -0.03186 -0.00545 0.02283 0.02689 0.07598 0.07949 0.10851 0.11788 0.12929 0.14639 0.15662 0.16704 0.18495 0.20421 0.21303 0.22348 0.22427 0.24439 0.24462 0.25768 0.26754 0.28473 0.28927 0.31167 0.32052 0.33190 0.35430 0.36491 0.37458 0.38252 0.39481 0.40142 0.42089 0.43672 0.46536 0.48733 0.49083 0.49856 0.52081 0.55285 0.55438 0.59417 0.59714 0.62118 0.64178 0.67881 0.68007 0.69930 0.71776 0.73647 0.74921 0.79138 0.80432 0.84120 0.87827 0.88877 0.93700 0.95759 0.96819 0.98388 1.05976 1.06566 1.08282 1.09450 1.18046 1.19756 1.23157 1.32711 1.42117 1.48042 1.66904 5.10342 5.11523 5.18611 7.40348 22.31477 22.42584 22.52308 22.53840 22.56215 22.66384 31.43539 31.50057 31.53997 41.52279 191.65581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C H H H H H H H 0.306207 -0.207101 -0.016956 0.033187 -0.619441 0.171051 0.178051 -0.342786 -0.384503 -0.168772 -0.828917 0.287686 0.128256 0.339117 0.322624 0.277407 0.277601 0.247290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N N C C C C C C 0.306207 -0.207101 -0.016956 0.033187 0.042300 0.171051 0.178051 -0.055099 -0.384503 -0.040516 -0.026620 0.00000 6.06173085e-01 2.46987006e+00 1.56102994e-03 1.95340207e+02 1.64685510e+00 1.14074426e+02 4.14216812e-03 1.59901840e-02 4.57008005e+01 -6.1052 -4.4582 -0.0027 -0.0011 -0.0011 9.1152 54.0094 104.5987 121.6837 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 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 53.9807 104.5942 121.6796 129.3383 145.4959 189.6463 199.1522 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