Gaussian 09 GINC-KIMIK2020 CBGUSER 000275300 EM64L-G09RevD.01 26-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 190.15879999999993 0 1 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17174.inp" -scrdir="/scratch/" chk=000275300.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 9 11 12 12 12 9 10 13 22 13 8 10 10 11 8 20 21 8 11 13 12 14 15 16 17 18 19 1.8259 1.7459 1.3774 0.997 1.2205 1.3966 1.3495 1.3853 1.3426 1.3637 1.0094 1.0227 1.4331 1.4211 1.4465 1.5122 1.1075 1.1075 1.1029 1.0995 1.0995 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 8 10 8 8 20 8 8 11 4 4 6 1 1 1 12 12 14 1 1 4 5 5 7 9 9 9 17 17 18 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 22 10 11 20 21 21 11 13 13 6 7 7 12 14 15 14 15 15 4 5 5 7 16 16 17 18 19 18 19 19 3 7 7 103.7677 111.8104 116.8582 116.5624 120.9051 120.651 118.4438 117.2321 120.9696 121.7983 116.7577 120.2962 122.9461 105.3669 110.1991 110.1986 112.3217 112.319 106.487 119.5265 114.0898 126.3836 122.6674 117.4671 119.8655 112.6259 112.6261 110.5596 107.4296 106.6159 106.6155 118.7496 112.7409 128.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 10 9 9 22 22 10 10 8 8 11 11 10 10 20 20 21 21 11 11 13 13 8 8 13 13 8 8 11 11 1 1 1 14 14 14 15 15 15 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 13 13 8 8 10 10 10 10 11 11 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 12 14 15 4 5 3 7 6 7 1 5 1 4 7 16 4 7 4 7 4 6 4 6 5 16 5 16 2 3 2 3 17 18 19 17 18 19 17 18 19 179.9921 -58.6213 58.6089 0.0043 -179.9984 0.0051 -179.9936 179.9849 -0.0041 -179.9993 0.0039 -179.9999 -0.0029 0.0021 -179.9993 0.0365 -179.9748 179.9734 -0.038 0.0036 -179.9847 -179.994 0.0177 -0.0026 179.9988 179.9949 -0.0036 -179.9987 0.0028 0.0038 -179.9947 -60.8409 60.8464 -179.9974 179.164 -59.1488 60.0074 59.1522 -179.1606 -60.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4538 LenP2D= 15138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00604 0.01086 0.01474 0.01649 0.01652 0.01703 0.01825 0.01865 0.01991 0.01991 0.02106 0.02137 0.02172 0.02173 0.04935 0.05177 0.05566 0.05836 0.10987 0.13564 0.13943 0.15239 0.16000 0.16000 0.16002 0.16006 0.16187 0.19427 0.21440 0.23407 0.24926 0.24965 0.25000 0.25000 0.25000 0.25849 0.27559 0.30131 0.32237 0.32862 0.33076 0.33472 0.33718 0.33733 0.33792 0.35487 0.38503 0.41152 0.43627 0.44645 0.46065 0.46562 0.47863 0.48435 0.52294 0.53509 0.54930 0.60994 0.89733 RFO step: Lambda=-2.86109409D-06. 1 2 3 0.00199558 0.00000249 0.00000000 0.00000156 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.59029 3.41506 2.64617 1.87933 2.40161 2.60137 2.55902 2.60826 2.56131 2.57417 1.92495 1.94159 2.73428 2.68596 2.75885 2.90153 2.08073 2.08072 2.06749 2.08703 2.08702 2.08891 1.76692 1.89501 2.04512 2.00817 2.06664 2.06497 2.15157 2.03007 2.11021 2.14291 2.04757 2.10332 2.13230 1.89673 1.87071 1.87060 1.96387 1.96391 1.89348 2.08372 1.97920 2.22027 2.15943 2.03807 2.08569 1.94817 1.94819 1.90947 1.88971 1.88304 1.88299 2.10492 1.98387 2.19439 3.13987 -1.01660 1.01316 -0.00001 3.14159 -0.00102 -3.14124 3.14096 -0.00043 3.14148 -0.00012 -3.14111 0.00049 -0.00030 3.14155 0.00011 3.14150 -3.14131 0.00007 0.00057 -3.14081 -3.14111 0.00069 -0.00019 3.14114 3.14150 -0.00036 3.14056 0.00042 -0.00113 -3.14127 -1.05878 1.05877 3.14157 -3.12767 -1.01012 1.07268 1.01000 3.12755 -1.07284 0.00010 -0.00059 -0.00042 -0.00006 -0.00033 -0.00003 0.00006 -0.00017 -0.00013 -0.00013 -0.00004 0.00006 -0.00015 0.00012 -0.00001 -0.00037 0.00003 0.00003 -0.00006 0.00002 0.00002 0.00005 -0.00038 0.00019 -0.00007 -0.00003 0.00018 -0.00003 -0.00014 0.00000 -0.00016 0.00016 0.00014 0.00001 -0.00015 -0.00035 0.00012 0.00012 0.00009 0.00010 -0.00007 -0.00012 0.00004 0.00009 0.00000 -0.00006 0.00006 0.00004 0.00005 0.00011 -0.00004 -0.00008 -0.00009 0.00003 0.00016 -0.00019 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00221 -0.00117 -0.00016 -0.00054 0.00001 0.00005 -0.00039 -0.00030 -0.00034 -0.00012 0.00023 -0.00015 0.00028 -0.00014 -0.00122 0.00009 0.00007 -0.00014 -0.00001 0.00000 0.00014 -0.00090 0.00124 -0.00017 -0.00003 0.00137 -0.00034 -0.00103 -0.00003 -0.00013 0.00016 0.00020 0.00000 -0.00020 -0.00174 0.00049 0.00044 0.00053 0.00062 -0.00033 -0.00046 0.00023 0.00024 -0.00001 -0.00045 0.00046 0.00039 0.00045 0.00101 -0.00025 -0.00083 -0.00086 -0.00003 0.00041 -0.00036 0.00199 0.00191 0.00199 -0.00027 -0.00008 0.00219 -0.00235 0.00057 -0.00001 0.00018 -0.00004 -0.00018 0.00003 0.00004 -0.00007 -0.00028 0.00032 -0.00098 -0.00039 0.00007 -0.00055 -0.00003 -0.00065 -0.00008 0.00003 0.00002 0.00013 0.00208 -0.00274 0.00197 -0.00285 -0.00021 0.00006 -0.00007 0.00000 0.00027 0.00013 -0.00043 -0.00017 -0.00030 0.00053 -0.00222 -0.00119 -0.00017 -0.00055 0.00001 0.00005 -0.00039 -0.00030 -0.00035 -0.00012 0.00024 -0.00014 0.00028 -0.00015 -0.00122 0.00008 0.00007 -0.00014 -0.00001 0.00000 0.00014 -0.00086 0.00124 -0.00016 -0.00003 0.00138 -0.00035 -0.00103 -0.00003 -0.00011 0.00014 0.00018 0.00000 -0.00018 -0.00175 0.00049 0.00044 0.00054 0.00062 -0.00033 -0.00046 0.00023 0.00023 -0.00001 -0.00046 0.00047 0.00039 0.00046 0.00103 -0.00026 -0.00084 -0.00088 -0.00005 0.00039 -0.00035 0.00198 0.00190 0.00198 -0.00027 -0.00008 0.00219 -0.00234 0.00057 -0.00001 0.00018 -0.00004 -0.00018 0.00002 0.00004 -0.00007 -0.00027 0.00032 -0.00098 -0.00039 0.00007 -0.00055 -0.00003 -0.00065 -0.00008 0.00003 0.00002 0.00013 0.00207 -0.00273 0.00197 -0.00284 -0.00021 0.00006 -0.00007 0.00000 0.00027 0.00014 -0.00044 -0.00017 -0.00030 3.59082 3.41284 2.64499 1.87916 2.40106 2.60138 2.55906 2.60787 2.56100 2.57382 1.92484 1.94183 2.73414 2.68624 2.75870 2.90031 2.08081 2.08079 2.06735 2.08701 2.08702 2.08905 1.76606 1.89625 2.04496 2.00814 2.06802 2.06462 2.15054 2.03004 2.11010 2.14305 2.04775 2.10332 2.13212 1.89497 1.87120 1.87104 1.96441 1.96453 1.89315 2.08326 1.97943 2.22050 2.15942 2.03761 2.08615 1.94856 1.94864 1.91050 1.88945 1.88219 1.88211 2.10487 1.98426 2.19405 -3.14134 -1.01469 1.01514 -0.00028 3.14151 0.00117 3.13960 3.14153 -0.00044 -3.14153 -0.00016 -3.14129 0.00051 -0.00027 3.14148 -0.00016 -3.14137 3.14089 -0.00031 0.00064 -3.14135 -3.14115 0.00005 -0.00027 3.14117 3.14152 -0.00023 -3.14055 -0.00231 0.00084 3.13908 -1.05899 1.05883 3.14149 -3.12766 -1.00985 1.07281 1.00956 3.12738 -1.07314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000127 0.006942 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.983766e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 9 11 12 12 12 9 10 13 22 13 8 10 10 11 8 20 21 8 11 13 12 14 15 16 17 18 19 1.8999 1.8072 1.4003 0.9945 1.2709 1.3766 1.3542 1.3802 1.3554 1.3622 1.0186 1.0274 1.4469 1.4213 1.4599 1.5354 1.1011 1.1011 1.0941 1.1044 1.1044 1.1054 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0004|-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 9 13 8 10 8 8 20 8 8 11 4 4 6 1 1 1 12 12 14 1 1 4 5 5 7 9 9 9 17 17 18 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 22 10 11 20 21 21 11 13 13 6 7 7 12 14 15 14 15 15 4 5 5 7 16 16 17 18 19 18 19 19 3 7 7 101.237 108.5759 117.1766 115.0597 118.4098 118.3142 123.276 116.3143 120.906 122.7797 117.317 120.5113 122.1717 108.6745 107.1838 107.1777 112.5215 112.5239 108.4884 119.3883 113.3997 127.2119 123.7263 116.7728 119.501 111.6217 111.623 109.4045 108.2726 107.89 107.8872 120.6031 113.6675 125.7293 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 10 10 10 9 9 22 22 10 10 8 8 11 11 10 10 20 20 21 21 11 11 13 13 8 8 13 13 8 8 11 11 1 1 1 14 14 14 15 15 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 10 10 13 13 8 8 10 10 10 10 11 11 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 15 4 5 3 7 6 7 1 5 1 4 7 16 4 7 4 7 4 6 4 6 5 16 5 16 2 3 2 3 17 18 19 17 18 19 17 18 -180.0987 -58.2468 58.05 -0.0003 179.9999 -0.0583 180.0204 179.9638 -0.0247 -180.0067 -0.007 -179.9722 0.028 -0.0174 179.9973 0.0063 -180.0054 180.0159 0.0042 0.0328 -179.9551 -179.9724 0.0397 -0.0108 179.974 179.9945 -0.0206 -180.0592 0.0241 -0.0648 180.0186 -60.6636 60.6631 179.9984 -179.2022 -57.8754 61.4599 57.8688 179.1956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.15879999999993 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.556511 0.000000 6.761640 2.236917 0.000000 2.681713 4.804121 4.347977 0.000000 2.634660 4.070426 4.820412 2.440941 0.000000 5.031011 4.283466 2.782291 2.350552 4.167901 0.000000 4.473489 2.351566 2.404213 2.454307 2.425261 2.457451 0.000000 3.964395 3.691095 2.956543 1.396611 2.805284 1.363690 1.433087 0.000000 1.825941 7.572066 7.248829 2.907908 4.095104 4.938404 5.272629 4.292303 0.000000 1.745868 4.877098 5.027146 1.349530 1.385293 3.567915 2.729462 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1.22733 0.97791 1.00718 1.09074 0.82216 1.79100 1.79677 1.80887 0.21128 0.21051 0.20909 0.61445 0.68829 0.83498 0.28441 0.46888 0.86584 1.13228 0.85947 0.94724 0.88274 1.02876 1.16653 1.27516 0.25088 0.38085 0.51895 1.13241 0.85928 0.96560 0.84851 1.23768 1.13380 1.04881 0.38431 0.27878 0.38871 1.15967 0.83039 0.87717 0.73795 0.98136 1.05794 0.91087 0.04285 0.11071 0.31640 1.15973 0.83034 0.88614 0.73336 0.95805 1.10535 0.87353 -0.09131 0.22000 0.29454 1.15906 0.83129 0.82336 0.74362 1.02731 0.96197 1.16785 0.21472 0.18083 0.50682 1.17414 0.81412 0.74448 0.38653 0.88266 0.91377 0.88522 -0.03602 -0.11593 0.27899 1.17446 0.81401 0.77839 0.26492 0.89066 0.88271 0.75618 0.04921 0.04540 0.17372 1.17428 0.81424 0.72411 0.73992 0.87867 0.82967 0.96308 0.06861 0.11133 0.30225 1.17440 0.81421 0.78069 0.51736 0.91146 0.87905 0.77924 0.04102 0.26008 0.24380 1.17446 0.81398 0.77261 0.53914 0.89799 0.96315 0.70688 0.11347 0.17398 0.18721 1.17419 0.81437 0.72197 0.68530 0.86070 0.93258 0.93644 0.10641 0.23439 0.21040 1.17452 0.81384 0.80475 0.18648 0.92589 0.81457 0.75428 0.13478 0.07962 0.16291 0.50617 0.21948 0.50616 0.21950 0.50714 0.20809 0.51042 0.25524 0.51042 0.25524 0.51065 0.26216 0.49232 0.18047 0.47369 0.15051 0.46836 0.14422 -0.2253 -3.1466 0.1118 3.1567 -69.4475 -81.7588 -84.5161 -10.2149 -0.0744 0.3485 9.1267 -3.1847 -5.9420 -10.2149 -0.0744 0.3485 -77.2414 -57.8469 15.2824 -37.2468 10.4169 3.7939 -26.1921 -5.3095 6.6689 0.4336 -3332.0736 -654.5907 -105.2012 -225.9192 48.9955 -2.0969 9.9227 56.7985 12.2641 -777.2373 -662.1553 -148.3283 9.5432 19.4037 -2.0386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.15879999999993 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670415 0.000000 6.825010 2.321185 0.000000 2.738886 4.845311 4.326433 0.000000 2.674347 4.147281 4.876417 2.449394 0.000000 5.075782 4.311909 2.729567 2.339153 4.181792 0.000000 4.535610 2.394471 2.431751 2.451751 2.448784 2.459281 0.000000 4.008874 3.743925 2.952703 1.376586 2.820412 1.362191 1.446919 0.000000 1.899902 7.653726 7.231283 2.922987 4.150518 4.909400 5.299687 4.281353 0.000000 1.807174 4.928052 5.034051 1.354173 1.380234 3.563358 2.730018 2.330580 2.865947 0.000000 3.933285 2.792942 3.713283 2.777296 1.355385 3.707249 1.421346 2.436624 5.166712 2.308001 0.000000 2.799153 9.120657 8.766451 4.452733 5.397031 6.416236 6.795185 5.815727 1.535426 4.235817 6.537361 0.000000 5.995437 1.400295 1.270875 3.785729 3.785735 2.923786 1.459921 2.528818 6.692348 4.189905 2.529527 8.206257 0.000000 2.461315 7.489340 6.896676 2.759352 4.300896 4.499271 5.129446 4.015702 1.101075 2.988094 5.167087 2.205678 6.455116 0.000000 2.461224 7.487606 6.894152 2.756327 4.299320 4.495657 5.127011 4.012650 1.101068 2.986176 5.165185 2.205703 6.452708 1.787071 0.000000 4.764523 2.446788 4.034121 3.871141 2.090453 4.621499 2.179161 3.439014 6.161233 3.298270 1.094069 7.470652 2.764259 6.193956 6.192237 0.000000 2.998172 9.437091 9.221757 4.933741 5.599353 6.971635 7.171729 6.290918 2.197027 4.558977 6.796595 1.104407 8.596889 3.125056 2.562624 7.669282 0.000000 2.998186 9.438429 9.223634 4.935422 5.600506 6.973978 7.173443 6.292857 2.197042 4.560194 6.797992 1.104406 8.598672 2.562649 3.125081 7.670612 1.790050 0.000000 3.792749 9.798037 9.209470 4.995770 6.284660 6.692443 7.424330 6.300717 2.169617 5.031925 7.335672 1.105405 8.780714 2.551703 2.551795 8.321119 1.786527 1.786495 0.000000 5.089832 5.327680 3.684172 2.500060 4.729104 1.018641 3.368602 2.052693 4.541723 3.846389 4.489286 5.975237 3.942050 4.068287 4.064353 5.475472 6.588068 6.590523 6.099937 0.000000 6.000142 3.926995 1.947805 3.268523 4.778233 1.027446 2.639436 2.058850 5.931453 4.384400 4.037665 7.442080 2.543224 5.509717 5.506149 4.787506 7.984995 7.987465 7.715132 1.800487 0.000000 7.632719 0.994497 2.368920 5.676942 5.137395 4.814358 3.240691 4.476469 8.539231 5.870144 3.782144 10.026644 1.958852 8.332948 8.331182 3.413740 10.362138 10.363524 10.663534 5.828352 4.238803 0.000000 1.8423725 0.3328720 0.2829513 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 25499 LenC2= 4535 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -983.841507983281 -983.817837947548 0.023670035733 -984.043602248932 -0.225764301384 -984.008027614504 0.035574634428 -984.115646430783 -0.107618816279 -984.121703865326 -0.006057434543 -984.122172931568 -0.000469066242 -984.122348462479 -0.000175530912 -984.122364285405 -0.000015822925 -984.122382655129 -0.000018369725 -984.122382320747 0.000000334383 -984.122382876332 -0.000000555586 -984.122382951427 -0.000000075094 -984.122382969469 -0.000000018043 -984.122382970712 -0.000000001242 -984.122382970798 -0.000000000087 -984.122382970823 -0.000000000024 -984.122382970799 0.000000000024 -984.122382971 18 9.809189889904e+02 -4.044089700726e+03 1.214903255350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.86448455e-02 -1.23798477e+00 4.39676576e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010781783 0.026385484 -0.001186472 -0.009662057 0.028348472 -0.000658999 -0.026353370 -0.067914738 0.002990915 -0.015210558 -0.009582497 0.000747788 0.010195530 0.006719496 -0.000534583 -0.007629023 -0.000316422 0.000246194 0.003345888 0.001427440 -0.000150129 0.017311468 -0.002416547 -0.000421253 -0.002861589 -0.022774721 0.000821936 -0.026088112 -0.000868467 0.000774040 -0.003190415 0.000124943 0.000108012 0.016838070 -0.004734429 -0.000316206 0.015820010 0.042186071 -0.001830070 0.000315960 0.003559970 -0.001735244 0.000417790 0.003655371 0.001488099 0.003577574 -0.005236459 0.000071320 -0.000746332 0.002150571 -0.003347548 -0.000558949 0.002374836 0.003224994 0.000788146 -0.003768993 0.000105233 0.010446604 -0.001978746 -0.000232184 -0.002957745 0.005996667 -0.000121687 0.005419328 -0.003337304 -0.000044154 0.067914738 0.013345228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.132452434404 -984.132530450075 -0.000078015671 -984.132511728937 0.000018721139 -984.132533835554 -0.000022106618 -984.132601110644 -0.000067275090 -984.132600998798 0.000000111846 -984.132601195374 -0.000000196576 -984.132601281465 -0.000000086091 -984.132601320056 -0.000000038591 -984.132601320257 -0.000000000200 -984.132601320330 -0.000000000073 -984.132601320326 0.000000000004 -984.132601320328 -0.000000000002 -984.132601320 13 9.804398932157e+02 -4.025821114235e+03 1.206037834781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.099533 -18.820004 -18.777201 -14.032896 -14.015405 -14.009726 -10.051452 -10.014693 -10.003355 -9.962663 -9.940877 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0.875884 0.898480 0.915553 0.936274 0.954978 0.989144 1.031149 1.044157 1.064260 1.071678 1.077337 1.095809 1.117737 1.124096 1.162836 1.263410 1.275417 1.349891 1.419641 1.494254 1.585418 1.719736 5.118641 5.135262 5.252855 7.428124 22.300897 22.430287 22.519442 22.524692 22.568662 22.624121 22.671183 31.456397 31.508261 31.551618 41.451788 41.533872 191.683486 121.095962 29.116165 29.117463 22.044957 22.045051 22.045675 15.957124 15.956591 15.956464 15.954491 15.952949 15.957761 15.957268 18.392329 17.452378 17.461292 17.471532 2.493190 2.757010 1.886621 1.974489 2.098344 1.814795 1.712386 1.709727 1.948405 1.703499 1.809459 1.544545 1.532263 1.671900 1.861591 1.685721 1.200587 1.864369 1.925848 1.014127 1.447552 1.397841 1.896084 1.626661 1.357062 1.612786 1.106295 1.751455 1.803956 2.011082 2.188439 2.342049 1.746368 1.927616 1.860372 1.950461 1.877993 2.178226 1.928128 1.731429 2.481334 1.441902 2.228631 1.330092 1.100722 1.757373 1.282727 2.379295 2.135390 1.119413 1.339833 1.484231 0.981564 1.260125 1.987231 1.644044 1.208422 1.781365 1.340160 1.366046 1.187962 1.516528 1.539320 1.309425 1.331029 1.430045 1.408270 2.079996 2.195692 2.373959 2.869487 2.447669 1.473744 1.921035 2.661529 2.736780 2.426757 1.609751 2.362842 2.650916 2.329180 2.045716 3.269944 2.109248 2.553185 2.709291 2.366832 2.619158 2.284604 2.608944 2.589000 2.131093 2.269721 2.800458 2.547890 2.469502 2.602129 2.774132 2.837200 2.683202 2.803272 3.047477 2.953872 2.989287 2.758364 3.039235 2.991940 2.929296 2.523129 2.693956 2.861572 2.601703 2.596197 2.739147 2.640836 2.845482 2.684145 3.684634 3.879895 4.050475 4.826915 5.172371 13.840462 13.879245 13.881179 29.772312 57.410095 57.400209 57.406741 57.400699 57.403436 57.380422 57.386246 80.071319 80.071661 80.070176 105.853380 105.841256 495.244154 9.804398932157D+02 PT571.300S 2018-04-26T04:40:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C H H H H H H H H H 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154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09953 -18.82000 -18.77720 -14.03290 -14.01541 -14.00973 -10.05145 -10.01469 -10.00335 -9.96266 -9.94088 -9.93091 -9.90008 -7.70083 -5.72380 -5.71829 -5.71113 -1.02588 -0.94465 -0.92997 -0.87190 -0.81429 -0.75512 -0.72868 -0.67375 -0.61410 -0.60815 -0.57573 -0.54809 -0.51594 -0.48859 -0.47774 -0.45938 -0.42240 -0.41948 -0.41454 -0.41296 -0.38964 -0.38700 -0.35489 -0.35162 -0.33479 -0.33432 -0.32156 -0.28951 -0.28820 -0.28266 -0.26654 -0.24779 -0.22790 -0.21211 -0.20766 -0.10152 -0.06279 -0.02010 -0.00181 0.03047 0.03499 0.06869 0.08753 0.10256 0.10906 0.11497 0.13220 0.14566 0.15708 0.16191 0.16737 0.18125 0.18142 0.18800 0.20451 0.22202 0.22979 0.23999 0.25269 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C C C C C H H H H H H H H H 0.286094 -0.432429 -0.311149 -0.011481 0.030742 -0.617479 0.087308 0.172505 -0.579186 -0.381269 -0.345206 -0.661931 0.147543 0.273573 0.273626 0.284912 0.230693 0.230667 0.223836 0.327810 0.382468 0.388354 0.00000 -1.03201764e-01 -1.22624858e+00 4.29206946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2623 -3.1168 0.1091 3.1297 -69.5428 -83.2733 -84.8368 -10.9017 -0.0472 0.4141 9.6748 -4.0557 -5.6192 -10.9017 -0.0472 0.4141 -81.9022 -61.7704 15.5238 -32.4102 5.8211 4.1076 -26.0238 -7.5266 6.5589 0.3664 -3363.3326 -698.4826 -106.0901 -226.5886 49.0792 -20.3500 11.5998 57.9822 13.3649 -807.8178 -673.4990 -153.7131 10.2523 20.2695 -5.6379 0 -984.1326013 3.807E-9 1.665E-4 7.1929872,-3.0152812,-4.177706,-8.10512,-0.0350826,0.3078638 C01 [X(C7H9N3O2S1)] -0.1032018 -1.2262486 0.0429207 @ -0.000415502 0.000130118 -0.000005390 0.000098336 -0.000532650 -0.000026082 0.000228275 0.000250644 -0.000080275 0.000050779 -0.000069533 0.000008413 -0.000005326 -0.000111678 0.000005400 0.000213370 0.000282123 -0.000020499 0.000005201 -0.000219222 -0.000030936 -0.000075112 -0.000043015 -0.000024876 0.000270382 -0.000216959 -0.000009943 0.000385579 0.000270544 -0.000004174 0.000130635 0.000091909 -0.000016110 -0.000601421 0.000174235 0.000014160 -0.000343962 0.000186347 0.000162448 -0.000035114 -0.000049583 -0.000002676 -0.000037730 -0.000039767 0.000008110 0.000077235 -0.000011940 0.000001712 0.000052955 -0.000023493 -0.000018060 0.000061584 -0.000021459 0.000013223 0.000110192 -0.000004184 -0.000002498 -0.000147951 -0.000083522 0.000007843 -0.000051744 -0.000066907 0.000023990 0.000029338 0.000107993 -0.000003780 190.15879999999993 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000275300 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.15879999999993 0 1 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17575.inp" -scrdir="/scratch/" chk=000275300-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000601 0.000166 0.006335 0.002217 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.230694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.2107547840 156 360 156 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.15879999999993 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670416 0.000000 6.825010 2.321185 0.000000 2.738886 4.845312 4.326434 0.000000 2.674347 4.147281 4.876417 2.449394 0.000000 5.075782 4.311909 2.729567 2.339154 4.181792 0.000000 4.535610 2.394471 2.431751 2.451750 2.448784 2.459281 0.000000 4.008875 3.743925 2.952703 1.376587 2.820412 1.362191 1.446919 0.000000 1.899902 7.653726 7.231283 2.922987 4.150518 4.909400 5.299686 4.281353 0.000000 1.807174 4.928053 5.034051 1.354173 1.380234 3.563359 2.730018 2.330581 2.865946 0.000000 3.933285 2.792942 3.713283 2.777296 1.355385 3.707249 1.421346 2.436624 5.166712 2.308001 0.000000 2.799152 9.120656 8.766451 4.452732 5.397031 6.416236 6.795184 5.815726 1.535426 4.235816 6.537361 0.000000 5.995437 1.400295 1.270875 3.785730 3.785735 2.923786 1.459921 2.528818 6.692348 4.189906 2.529526 8.206257 0.000000 2.461315 7.489340 6.896676 2.759352 4.300896 4.499271 5.129445 4.015702 1.101075 2.988094 5.167086 2.205677 6.455116 0.000000 2.461224 7.487606 6.894152 2.756328 4.299320 4.495658 5.127010 4.012651 1.101068 2.986176 5.165185 2.205702 6.452709 1.787072 0.000000 4.764523 2.446788 4.034122 3.871141 2.090453 4.621499 2.179162 3.439014 6.161233 3.298270 1.094069 7.470652 2.764260 6.193955 6.192237 0.000000 2.998172 9.437091 9.221758 4.933741 5.599354 6.971635 7.171729 6.290919 2.197027 4.558977 6.796595 1.104407 8.596889 3.125056 2.562624 7.669282 0.000000 2.998186 9.438430 9.223634 4.935422 5.600507 6.973978 7.173443 6.292857 2.197042 4.560194 6.797992 1.104406 8.598673 2.562649 3.125081 7.670612 1.790051 0.000000 3.792749 9.798037 9.209470 4.995770 6.284660 6.692443 7.424329 6.300717 2.169617 5.031924 7.335672 1.105405 8.780714 2.551703 2.551794 8.321119 1.786528 1.786495 0.000000 5.089832 5.327680 3.684171 2.500060 4.729104 1.018641 3.368601 2.052692 4.541723 3.846389 4.489285 5.975237 3.942050 4.068288 4.064353 5.475472 6.588068 6.590523 6.099937 0.000000 6.000143 3.926995 1.947804 3.268524 4.778232 1.027446 2.639435 2.058850 5.931454 4.384400 4.037664 7.442080 2.543224 5.509717 5.506150 4.787506 7.984995 7.987466 7.715132 1.800487 0.000000 7.632719 0.994497 2.368919 5.676942 5.137395 4.814358 3.240691 4.476468 8.539231 5.870144 3.782143 10.026644 1.958851 8.332948 8.331182 3.413741 10.362138 10.363524 10.663533 5.828351 4.238802 0.000000 C7H9N3O2S 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 0 190.15879999999993 AuxInfo=1/0/N:12,9,11,7,8,13,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:22SOO1N2N2NC3C3CC3C3CC3HHHHHHHHH/rB:;;;;;;s4s6s7;s1;s1s4s5;s5s7;s9;s2s3s7;s9;s9;s11;s12;s12;s12;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8423722 0.3328720 0.2829513 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= 5050 NPrTT= 25499 LenC2= 4535 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -983.853595818479 -983.793487434378 0.060108384102 -984.027606519811 -0.234119085433 -983.925001970033 0.102604549778 -984.107017606368 -0.182015636335 -984.131004605259 -0.023986998891 -984.132243780435 -0.001239175177 -984.132495697043 -0.000251916608 -984.132527505472 -0.000031808429 -984.132530597260 -0.000003091788 -984.132598026442 -0.000067429182 -984.132597944209 0.000000082232 -984.132598137300 -0.000000193091 -984.132598234874 -0.000000097574 -984.132598248756 -0.000000013882 -984.132598249400 -0.000000000644 -984.132598249465 -0.000000000065 -984.132598249494 -0.000000000028 -984.132598249495 -0.000000000002 -984.132598249 19 9.804399061745e+02 -4.025821084686e+03 1.206037825478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929951. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 6.36D+02 2.17D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.22D+02 2.08D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 1.09D+00 1.35D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 7.50D-04 3.69D-03. 54 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.41D-07 4.75D-05. 12 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.68D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.63D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.191 2.884 128.031 -0.011 0.006 56.846 411.200 43.917 302.119 -0.025 0.025 86.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.200S 2018-04-26T04:43:27.000+02:00 -88.09953 -18.82000 -18.77720 -14.03289 -14.01540 -14.00972 -10.05145 -10.01469 -10.00335 -9.96266 -9.94088 -9.93091 -9.90008 -7.70083 -5.72380 -5.71829 -5.71113 -1.02588 -0.94465 -0.92997 -0.87190 -0.81429 -0.75512 -0.72868 -0.67375 -0.61410 -0.60815 -0.57573 -0.54809 -0.51594 -0.48859 -0.47774 -0.45938 -0.42240 -0.41948 -0.41454 -0.41296 -0.38964 -0.38700 -0.35489 -0.35162 -0.33479 -0.33432 -0.32156 -0.28951 -0.28820 -0.28266 -0.26654 -0.24779 -0.22790 -0.21211 -0.20765 -0.10152 -0.06279 -0.02010 -0.00180 0.03047 0.03499 0.06870 0.08753 0.10256 0.10906 0.11497 0.13220 0.14566 0.15708 0.16191 0.16737 0.18125 0.18142 0.18800 0.20451 0.22202 0.22978 0.23999 0.25269 0.26390 0.27814 0.27832 0.27853 0.28017 0.30613 0.31021 0.32549 0.33025 0.35557 0.36614 0.37013 0.37902 0.38568 0.39813 0.41485 0.42963 0.44076 0.44342 0.45833 0.49234 0.50571 0.50964 0.55408 0.56380 0.57237 0.59438 0.60688 0.61153 0.62958 0.65012 0.65996 0.68603 0.69675 0.72590 0.74924 0.76925 0.77756 0.80841 0.82544 0.85109 0.87588 0.89848 0.91555 0.93627 0.95498 0.98914 1.03115 1.04416 1.06426 1.07167 1.07733 1.09581 1.11773 1.12410 1.16284 1.26341 1.27542 1.34989 1.41964 1.49425 1.58542 1.71973 5.11864 5.13526 5.25285 7.42812 22.30090 22.43029 22.51944 22.52469 22.56866 22.62412 22.67118 31.45640 31.50826 31.55162 41.45179 41.53387 191.68349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C H H H H H H H H H 0.286078 -0.432427 -0.311146 -0.011480 0.030729 -0.617470 0.087309 0.172484 -0.579179 -0.381230 -0.345191 -0.661932 0.147533 0.273570 0.273627 0.284900 0.230693 0.230667 0.223836 0.327809 0.382465 0.388355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N C C C C C C C 0.286078 -0.044072 -0.311146 -0.011480 0.030729 0.092804 0.087309 0.172484 -0.031982 -0.381230 -0.060291 0.023264 0.147533 0.00000 1.05407627e-01 1.22679883e+00 -4.95006095e-04 2.22190801e+02 2.88448245e+00 1.28031435e+02 -1.05172351e-02 5.75299939e-03 5.68456898e+01 -3.6531 0.0004 0.0026 0.0030 7.6658 13.9309 36.3095 65.9017 93.4234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2737 65.8902 93.4209 96.7956 104.4192 198.4624 202.4736 236.8181 245.8297 258.3881 293.8564 370.1331 387.6308 422.3409 488.8847 520.6341 555.1497 559.9944 594.3811 631.4028 660.5430 661.6444 709.3760 730.5534 746.0205 778.2029 804.6380 899.8233 958.8253 990.4712 996.1296 1041.6891 1044.6420 1069.2924 1133.1156 1178.3675 1233.4178 1275.5054 1295.9688 1300.6945 1338.0615 1366.4288 1399.3681 1423.5545 1448.1107 1472.9315 1483.3701 1495.4820 1543.2448 1604.1290 1619.9351 2987.9104 3044.5568 3082.7564 3084.9754 3124.2993 3165.4527 3410.8476 3534.8793 3637.5346 3.6344 2.5372 6.7304 4.0774 5.7288 6.6038 8.0374 1.1870 5.2989 4.2796 5.0107 6.8646 5.3519 3.1049 9.4256 4.5631 8.8527 1.1652 1.2402 4.6696 6.7268 5.0989 5.5441 7.3231 1.2664 1.1177 5.3320 5.1142 1.4610 3.9051 2.3059 2.3886 1.2184 2.2423 2.5200 2.3533 1.2266 1.3300 2.7798 4.8083 2.2690 4.8646 1.2040 4.1132 1.0898 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