Gaussian 09 GINC-KIMIK2068 CBGUSER 000206354 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13588.inp" -scrdir="/scratch/" chk=000206354.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 000206354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 14 13 14 22 14 23 24 7 8 9 15 16 10 17 11 18 12 19 12 20 21 1.4736 1.3878 1.2017 1.2094 1.4145 1.4395 1.0274 1.4003 1.0016 1.0105 1.5 1.4029 1.4029 1.1053 1.1053 1.3975 1.0893 1.3975 1.0893 1.3987 1.089 1.3987 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 14 14 23 7 7 8 1 1 1 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 22 22 23 24 24 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 4 4 4 5 5 115.1859 123.9491 115.9247 120.1261 124.9358 118.1277 116.9364 120.0368 120.037 119.9262 103.5599 107.7791 107.7799 113.9665 113.9669 109.2915 119.9074 120.1172 119.9749 119.9073 120.1173 119.9748 120.1286 119.8743 119.997 120.1286 119.8743 119.997 119.9984 120.0008 120.0008 124.0837 105.1161 130.8002 124.2727 122.2748 113.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 13 13 13 7 7 14 14 22 22 13 13 22 22 23 23 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 15 16 2 4 1 2 1 2 3 5 3 5 3 4 3 4 1 15 16 1 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 179.9996 58.9255 -58.9255 0.0168 179.9739 -179.9767 -0.0237 0.0292 179.9822 0.0098 -179.9779 -179.9964 0.016 179.9776 -0.0345 0.027 -179.9851 -89.9709 26.8339 153.2231 89.9861 -153.2091 -26.8199 -179.3906 0.8816 0.6523 -179.0755 179.391 -0.882 -0.6519 179.0751 -0.2345 179.8456 179.4937 -0.4262 0.2336 -179.8456 -179.4938 0.427 -0.1845 179.8981 179.7353 -0.1821 0.1849 -179.8976 -179.7358 0.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4835 LenP2D= 16256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00719 0.00766 0.01169 0.01326 0.01432 0.01501 0.01538 0.01688 0.01688 0.01852 0.02065 0.02083 0.02097 0.02104 0.02106 0.02114 0.02114 0.02119 0.06392 0.06759 0.06863 0.10759 0.13749 0.15222 0.15783 0.16000 0.16000 0.16000 0.16000 0.16005 0.16030 0.20564 0.21145 0.22000 0.22007 0.23332 0.23964 0.24974 0.25002 0.25005 0.25219 0.27525 0.31556 0.33100 0.33134 0.34819 0.34888 0.34900 0.34928 0.34937 0.35708 0.38662 0.41578 0.41656 0.42338 0.43325 0.45315 0.45394 0.45820 0.45875 0.46104 0.47183 0.47881 0.48526 0.80605 1.00372 RFO step: Lambda=-1.58451933D-07. 1 2 0.00042271 0.00000017 0.00000094 0.00000094 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 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 2.83889 2.67475 2.35030 2.36880 2.64914 2.69579 1.93266 2.63513 1.92372 1.92236 2.85025 2.67926 2.67926 2.08703 2.08703 2.66938 2.07256 2.66939 2.07256 2.67311 2.07033 2.67311 2.07033 2.07075 1.99569 2.20188 1.99102 2.09029 2.17548 2.03225 2.07545 2.10285 2.10290 2.07743 1.87568 1.88191 1.88192 1.96459 1.96461 1.89167 2.10436 2.08521 2.09362 2.10435 2.08521 2.09362 2.09452 2.09376 2.09489 2.09452 2.09376 2.09489 2.09118 2.09600 2.09600 2.17933 1.84928 2.25458 2.17830 2.14830 1.95659 3.14120 1.01919 -1.01996 0.00006 3.14149 -3.14155 -0.00012 0.00006 3.14148 0.00009 3.14152 -3.14151 -0.00009 3.14144 0.00001 -0.00006 -3.14150 -1.57097 0.49851 2.64272 1.57128 -2.64243 -0.49822 3.13846 -0.00326 -0.00378 3.13769 -3.13847 0.00326 0.00377 -3.13769 0.00186 3.13857 -3.13960 -0.00289 -0.00185 -3.13856 3.13961 0.00289 0.00012 3.13655 -3.13659 -0.00016 -0.00012 -3.13656 3.13659 0.00015 0.00020 0.00000 -0.00018 0.00004 0.00009 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00004 -0.00009 0.00000 -0.00004 -0.00007 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00011 0.00001 0.00003 -0.00003 0.00017 -0.00012 -0.00005 -0.00001 -0.00001 0.00001 -0.00020 -0.00008 -0.00009 0.00016 0.00016 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00013 0.00011 -0.00001 -0.00007 0.00008 -0.00002 -0.00005 0.00001 -0.00006 0.00008 -0.00008 0.00007 -0.00009 0.00006 0.00003 -0.00005 0.00003 -0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00001 -0.00013 0.00015 -0.00001 -0.00014 0.00013 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00050 0.00003 -0.00013 0.00006 0.00027 -0.00006 -0.00009 0.00006 0.00007 0.00009 -0.00011 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00003 0.00006 0.00003 0.00007 0.00004 0.00007 0.00004 0.00003 -0.00022 0.00004 -0.00008 0.00004 0.00015 -0.00011 -0.00004 -0.00003 -0.00003 0.00005 -0.00003 -0.00017 -0.00017 0.00007 0.00007 0.00020 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00013 0.00010 -0.00010 0.00000 -0.00011 -0.00008 -0.00014 -0.00011 0.00010 -0.00013 0.00008 -0.00006 0.00015 -0.00041 0.00052 -0.00048 0.00045 0.00054 -0.00038 0.00040 -0.00051 0.00005 -0.00013 0.00024 -0.00002 -0.00020 0.00017 -0.00020 -0.00013 -0.00013 -0.00006 0.00020 0.00013 0.00013 0.00006 0.00014 0.00008 0.00007 0.00001 -0.00014 -0.00008 -0.00007 -0.00001 -0.00014 -0.00002 -0.00009 0.00004 0.00014 0.00002 0.00009 -0.00004 0.00071 -0.00001 -0.00022 0.00006 0.00023 -0.00013 -0.00008 0.00006 0.00003 0.00008 -0.00015 0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00006 0.00003 0.00006 0.00003 0.00001 -0.00012 0.00005 -0.00006 0.00001 0.00032 -0.00023 -0.00009 -0.00003 -0.00003 0.00007 -0.00023 -0.00025 -0.00026 0.00024 0.00023 0.00022 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00009 -0.00017 0.00008 -0.00012 -0.00013 -0.00012 -0.00017 0.00017 -0.00022 0.00015 -0.00015 0.00022 -0.00038 0.00048 -0.00045 0.00041 0.00050 -0.00034 0.00037 -0.00047 0.00006 -0.00026 0.00039 -0.00003 -0.00034 0.00030 -0.00018 -0.00011 -0.00010 -0.00002 0.00018 0.00011 0.00010 0.00002 0.00011 0.00006 0.00003 -0.00002 -0.00011 -0.00006 -0.00003 0.00002 -0.00011 -0.00004 -0.00006 0.00001 0.00011 0.00004 0.00006 -0.00001 2.83960 2.67473 2.35008 2.36887 2.64937 2.69566 1.93258 2.63519 1.92375 1.92244 2.85010 2.67929 2.67929 2.08701 2.08701 2.66943 2.07257 2.66943 2.07257 2.67317 2.07035 2.67316 2.07036 2.07076 1.99558 2.20192 1.99096 2.09030 2.17580 2.03202 2.07536 2.10282 2.10286 2.07750 1.87545 1.88166 1.88166 1.96483 1.96484 1.89189 2.10432 2.08523 2.09364 2.10431 2.08523 2.09364 2.09452 2.09376 2.09489 2.09453 2.09375 2.09489 2.09118 2.09600 2.09600 2.17937 1.84926 2.25455 2.17839 2.14812 1.95668 3.14107 1.01905 -1.02008 -0.00011 -3.14152 3.14142 0.00002 -0.00009 -3.14149 -0.00029 -3.14119 3.14122 0.00032 -3.14124 -0.00032 0.00031 3.14122 -1.57091 0.49825 2.64310 1.57125 -2.64277 -0.49792 3.13828 -0.00337 -0.00388 3.13766 -3.13828 0.00337 0.00387 -3.13766 0.00197 3.13863 -3.13957 -0.00291 -0.00196 -3.13862 3.13958 0.00291 0.00000 3.13651 -3.13665 -0.00015 -0.00001 -3.13651 3.13665 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000030 0.001843 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 14 13 14 22 14 23 24 7 8 9 15 16 10 17 11 18 12 19 12 20 21 1.5023 1.4154 1.2437 1.2535 1.4019 1.4266 1.0227 1.3945 1.018 1.0173 1.5083 1.4178 1.4178 1.1044 1.1044 1.4126 1.0968 1.4126 1.0968 1.4145 1.0956 1.4145 1.0956 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0 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 7 13 13 14 14 14 23 7 7 8 1 1 1 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 22 22 23 24 24 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 4 4 4 5 5 114.3449 126.1582 114.077 119.7648 124.6459 116.4394 118.9147 120.4847 120.4872 119.0281 107.4683 107.8253 107.8259 112.5629 112.5637 108.3849 120.5711 119.4735 119.9554 120.5706 119.4737 119.9556 120.0069 119.9639 120.0286 120.0073 119.9636 120.0285 119.8155 120.0921 120.0917 124.8664 105.9558 129.1778 124.8072 123.0883 112.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 13 13 13 7 7 14 14 22 22 13 13 22 22 23 23 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 15 16 2 4 1 2 1 2 3 5 3 5 3 4 3 4 1 15 16 1 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 179.9772 58.395 -58.4392 0.0034 -180.0057 180.0026 -0.0071 0.0033 -180.0064 0.0052 -180.0043 180.0045 -0.005 -180.0086 0.0007 -0.0037 180.0056 -90.01 28.5624 151.4164 90.0275 -151.4001 -28.5461 179.8206 -0.1868 -0.2164 179.7763 -179.8209 0.1868 0.216 -179.7763 0.1066 179.827 -179.886 -0.1657 -0.106 -179.8264 179.8863 0.1659 0.0066 179.7111 -179.7136 -0.009 -0.0069 -179.7115 179.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288974 0.000000 4.232904 2.916968 0.000000 2.225025 2.380392 2.344261 0.000000 4.566409 4.380550 2.287344 2.374315 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85930 0.95008 0.88244 0.98508 1.16459 1.28431 0.17625 0.38743 0.47973 1.13246 0.85920 0.97797 0.82614 1.28748 1.07626 1.04774 0.39800 0.20526 0.37045 1.13245 0.85924 0.97573 0.82235 1.21475 1.14836 1.05225 0.34258 0.27399 0.36929 1.15914 0.83119 0.82513 0.71818 0.96104 0.96651 1.19270 0.13923 0.17405 0.50365 1.15908 0.83138 0.82222 0.71531 0.98885 0.95426 1.21578 0.23793 0.16185 0.56928 1.17435 0.81393 0.75759 0.37348 0.87437 0.80483 0.92822 -0.08748 0.10462 -0.23972 1.17439 0.81408 0.74604 0.70188 0.79432 0.82043 0.99016 0.05489 0.08555 0.27165 1.17438 0.81403 0.75490 0.53638 0.88919 0.80034 0.93537 0.11694 0.20836 0.16466 1.17438 0.81403 0.75490 0.53638 0.88919 0.80037 0.93534 0.11696 0.20854 0.16447 1.17439 0.81413 0.75663 0.50448 0.88618 0.79585 0.93942 0.06969 0.19004 0.09744 1.17439 0.81413 0.75663 0.50449 0.88618 0.79582 0.93945 0.06967 0.18985 0.09766 1.17440 0.81415 0.75691 0.51751 0.90066 0.79960 0.91812 0.16999 0.21874 -0.03421 1.17444 0.81436 0.80202 0.09795 0.82986 0.87991 0.79250 0.07487 0.06503 0.14033 1.17448 0.81447 0.79535 0.10892 0.84832 0.87062 0.78319 0.13574 0.05148 0.14381 0.51229 0.25027 0.51229 0.25026 0.51868 0.24087 0.51868 0.24087 0.51904 0.24860 0.51904 0.24860 0.51887 0.24633 0.48697 0.18448 0.50166 0.19167 0.49011 0.16341 2.8112 -5.3941 -0.0061 6.0827 -82.2684 -77.0429 -75.4742 20.3605 0.0252 0.0019 -4.0065 1.2189 2.7876 20.3605 0.0252 0.0019 39.6875 -25.9797 -0.0092 -26.0172 -119.8575 -0.1574 17.8228 5.9379 -0.0573 -0.0643 -4579.1347 -475.5464 -304.2274 282.9953 0.3764 103.2861 -0.0498 -0.1488 -0.1695 -780.1502 -821.8089 -147.5616 0.1339 0.1961 -31.4471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358592 0.000000 4.314858 2.958174 0.000000 2.249342 2.390599 2.376516 0.000000 4.539783 4.384567 2.329022 2.340226 0.000000 2.427364 4.246439 6.694335 4.666684 6.904634 0.000000 1.502278 2.767687 5.394981 3.638184 5.972068 1.508286 0.000000 3.274338 5.106038 7.443040 5.380219 7.516463 1.417803 2.540630 0.000000 3.274532 5.106549 7.443567 5.380596 7.516799 1.417802 2.540661 2.443594 0.000000 4.503122 6.476387 8.732140 6.564045 8.594675 2.458206 3.840382 1.412578 2.824325 0.000000 4.503265 6.476792 8.732594 6.564358 8.594974 2.458201 3.840401 2.824315 1.412580 2.447791 0.000000 5.008130 7.065389 9.312764 7.084651 9.088271 2.841110 4.349394 2.448450 2.448456 1.414550 1.414549 0.000000 1.415416 1.243725 2.970977 1.401867 3.687060 3.726603 2.452208 4.553795 4.554240 5.853423 5.853771 6.407795 0.000000 3.639278 3.035060 1.253517 1.426551 1.394453 6.066386 4.942460 6.767317 6.767771 7.969942 7.970332 8.510333 2.521934 0.000000 2.119513 2.694677 5.433284 3.950783 6.249229 2.184709 1.104410 2.715424 3.427925 4.106620 4.609661 4.881422 2.687427 5.133877 0.000000 2.119520 2.695248 5.433615 3.950921 6.249282 2.184719 1.104411 3.427961 2.715423 4.609709 4.106639 4.881460 2.687768 5.134088 1.791325 0.000000 3.363364 4.919702 7.183554 5.268895 7.352774 2.177888 2.744365 1.096753 3.437153 2.178394 3.921067 3.442056 4.448032 6.574187 2.506192 3.749638 0.000000 3.363704 4.920649 7.184529 5.269583 7.353390 2.177889 2.744420 3.437155 1.096752 3.921076 2.178398 3.442061 4.448845 6.575023 3.749604 2.506166 4.342442 0.000000 5.317710 7.237050 9.414176 7.271238 9.215196 3.448964 4.716720 2.177506 3.919885 1.095569 3.441286 2.179977 6.617885 8.642570 4.808441 5.559635 2.507403 5.016633 0.000000 5.317927 7.237695 9.414926 7.271741 9.215696 3.448959 4.716748 3.919876 2.177506 3.441286 1.095570 2.179975 6.618435 8.643212 5.559581 4.808453 5.016624 2.507404 4.347666 0.000000 6.066934 8.157066 10.355242 8.092514 10.020944 3.936898 5.445184 3.441771 3.441774 2.180844 2.180839 1.095793 7.474388 9.513587 5.957177 5.957218 4.347632 4.347632 2.512229 2.512221 0.000000 2.249124 3.222862 3.270538 1.022718 2.491993 4.474936 3.750504 5.095432 5.095668 6.138421 6.138621 6.600625 2.044747 2.128279 4.208400 4.208363 5.071743 5.072168 6.821587 6.821910 7.549196 0.000000 4.511793 4.866856 3.259733 2.556272 1.017989 6.737875 6.004895 7.276755 7.276966 8.235271 8.235463 8.676997 3.956783 2.143554 6.378723 6.378648 7.175844 7.176227 8.826642 8.826963 9.548627 2.278051 0.000000 5.502133 5.080836 2.535559 3.266309 1.017269 7.890455 6.901596 8.504787 8.505140 9.599545 9.599863 10.104917 4.542971 2.059744 7.127453 7.127523 8.303458 8.304104 10.205556 10.206090 11.037961 3.506514 1.752868 0.000000 1.9225647 0.2440429 0.2351818 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4802 LenP2D= 16108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.964405279829 -682.739997349150 0.224407930679 -683.175549337040 -0.435551987889 -683.282218845504 -0.106669508465 -683.296825663997 -0.014606818493 -683.306360860895 -0.009535196898 -683.306855600660 -0.000494739765 -683.306881614407 -0.000026013746 -683.306890091276 -0.000008476869 -683.306891647685 -0.000001556409 -683.306891392711 0.000000254974 -683.306891980768 -0.000000588058 -683.306892016675 -0.000000035906 -683.306892051137 -0.000000034463 -683.306892053023 -0.000000001886 -683.306892053053 -0.000000000030 -683.306892053072 -0.000000000018 -683.306892053 17 6.807826214370e+02 -3.240053225055e+03 1.054857502156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10599559e+00 -2.12221484e+00 -2.40742046e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004287690 -0.015055526 0.000014053 -0.024207860 0.061830513 0.000089462 -0.036308995 0.055551603 0.000034729 -0.009686924 -0.001593231 0.000022124 0.004662483 0.006160957 -0.000007415 -0.004586464 0.013076073 0.000011908 0.000679868 0.001164672 0.000009166 -0.001943326 0.001542153 0.004667928 -0.001944904 0.001551361 -0.004665481 0.003980450 -0.003377405 0.009817022 0.003981665 -0.003355600 -0.009822065 0.009331469 -0.005150952 -0.000006816 0.006198600 -0.062431155 -0.000158031 0.033023703 -0.050211492 -0.000007834 0.002487766 0.001446499 -0.001122524 0.002485109 0.001442936 0.001122491 -0.002288274 0.002109239 0.003667354 -0.002289073 0.002117580 -0.003662349 0.002208951 -0.001167695 0.003870097 0.002208387 -0.001159672 -0.003872833 0.004214286 -0.002100044 -0.000002805 -0.000785816 0.005532059 0.000005784 0.010534717 -0.011946228 -0.000008246 -0.006243509 0.004023356 0.000004281 0.062431155 0.015742251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.316377804423 -683.316587398302 -0.000209593879 -683.316548458247 0.000038940055 -683.316591196320 -0.000042738073 -683.316593151051 -0.000001954731 -683.316642369378 -0.000049218327 -683.316642574869 -0.000000205491 -683.316642531197 0.000000043672 -683.316642682337 -0.000000151140 -683.316642686683 -0.000000004346 -683.316642687097 -0.000000000414 -683.316642687146 -0.000000000049 -683.316642687152 -0.000000000006 -683.316642687 13 6.801295109918e+02 -3.216770786958e+03 1.043617939497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.93306 0.06481 0.19929 0.09486 1.17443 0.81417 0.75716 0.53074 0.90082 0.78727 0.91025 0.16521 0.22296 -0.03204 1.17453 0.81438 0.80304 0.11912 0.81590 0.86798 0.78129 0.07086 0.06145 0.15097 1.17452 0.81450 0.79572 0.11527 0.83941 0.86495 0.77700 0.13828 0.04610 0.15129 0.51184 0.25135 0.51184 0.25136 0.51539 0.24884 0.51539 0.24884 0.51572 0.25477 0.51572 0.25477 0.51558 0.25277 0.48980 0.18181 0.49317 0.19602 0.48614 0.16280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.318022 -0.210429 -0.223148 -0.445432 -0.650273 0.470696 -0.426665 -0.383222 -0.383240 -0.224406 -0.224406 -0.230970 0.340485 0.282949 0.236814 0.236798 0.235770 0.235768 0.229517 0.229516 0.231643 0.328387 0.310806 0.351065 0.00000 1.20634645e+00 -2.25689655e+00 -3.28248763e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0662 -5.7365 -0.0083 6.5045 -81.8821 -78.0023 -75.6097 22.1329 0.0325 -0.0047 -3.3841 0.4958 2.8883 22.1329 0.0325 -0.0047 56.1484 -26.1506 -0.0194 -26.4277 -128.5539 -0.1932 20.2567 5.8548 -0.0664 -0.0532 -4818.0408 -458.1740 -307.8949 324.0598 0.5820 112.9379 -0.0173 -0.0106 -0.1545 -825.0289 -861.1858 -145.8647 0.0169 0.2530 -28.6240 0 -683.3166427 5.526E-9 6.044E-5 -2.5159826,0.3686057,2.147377,16.4552903,0.0241378,-0.0034879 C01 [X(C9H10N2O3)] 1.2063465 -2.2568966 -0.0032825 @ -0.000137990 -0.000160047 0.000004455 0.000033484 -0.000175973 0.000008501 -0.000042131 0.000022723 0.000009445 -0.000080630 -0.000111300 0.000011319 0.000044002 -0.000003258 0.000004617 -0.000035088 -0.000004847 0.000000000 0.000205830 0.000185830 0.000002207 -0.000020111 0.000015407 0.000022499 -0.000020179 0.000015774 -0.000022104 0.000001734 -0.000009036 0.000010548 0.000002058 -0.000009244 -0.000010409 0.000022850 -0.000005301 -0.000000131 0.000036547 0.000261115 -0.000020537 0.000071414 0.000016824 -0.000022122 -0.000018878 -0.000019310 0.000003443 -0.000019087 -0.000020420 -0.000004673 -0.000001408 0.000002731 0.000004595 -0.000001326 0.000002619 -0.000004668 0.000004281 -0.000003368 0.000010081 0.000004328 -0.000003501 -0.000009936 0.000006809 -0.000002794 0.000000107 -0.000011641 0.000033694 0.000000754 -0.000009555 -0.000032997 0.000001403 -0.000035313 0.000004680 0.000000605 184.10789999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000206354 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14037.inp" -scrdir="/scratch/" chk=000206354-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 000206354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000061 0.002529 0.000788 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.387749e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.7066706597 160 376 160 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358593 0.000000 4.314858 2.958174 0.000000 2.249343 2.390600 2.376516 0.000000 4.539783 4.384566 2.329022 2.340225 0.000000 2.427364 4.246439 6.694335 4.666685 6.904634 0.000000 1.502278 2.767688 5.394981 3.638185 5.972068 1.508286 0.000000 3.274337 5.106038 7.443040 5.380220 7.516463 1.417804 2.540630 0.000000 3.274532 5.106549 7.443567 5.380596 7.516799 1.417802 2.540660 2.443594 0.000000 4.503122 6.476388 8.732141 6.564046 8.594675 2.458206 3.840382 1.412578 2.824325 0.000000 4.503264 6.476792 8.732593 6.564358 8.594974 2.458201 3.840400 2.824316 1.412580 2.447791 0.000000 5.008129 7.065390 9.312764 7.084652 9.088271 2.841110 4.349394 2.448450 2.448456 1.414550 1.414549 0.000000 1.415416 1.243725 2.970978 1.401867 3.687060 3.726603 2.452208 4.553795 4.554239 5.853423 5.853770 6.407795 0.000000 3.639279 3.035059 1.253516 1.426551 1.394453 6.066386 4.942461 6.767317 6.767771 7.969943 7.970332 8.510334 2.521935 0.000000 2.119513 2.694677 5.433284 3.950783 6.249229 2.184709 1.104411 2.715423 3.427925 4.106620 4.609661 4.881422 2.687427 5.133877 0.000000 2.119521 2.695248 5.433615 3.950922 6.249282 2.184718 1.104410 3.427961 2.715423 4.609708 4.106638 4.881460 2.687767 5.134088 1.791325 0.000000 3.363364 4.919703 7.183554 5.268896 7.352774 2.177889 2.744365 1.096752 3.437153 2.178394 3.921067 3.442056 4.448032 6.574188 2.506193 3.749639 0.000000 3.363704 4.920649 7.184529 5.269583 7.353389 2.177889 2.744419 3.437155 1.096752 3.921076 2.178399 3.442062 4.448844 6.575022 3.749604 2.506165 4.342442 0.000000 5.317709 7.237051 9.414177 7.271238 9.215197 3.448965 4.716720 2.177507 3.919885 1.095569 3.441286 2.179977 6.617885 8.642571 4.808441 5.559635 2.507402 5.016633 0.000000 5.317927 7.237696 9.414926 7.271742 9.215696 3.448960 4.716748 3.919877 2.177507 3.441287 1.095571 2.179976 6.618434 8.643212 5.559582 4.808453 5.016625 2.507405 4.347667 0.000000 6.066933 8.157066 10.355241 8.092514 10.020943 3.936898 5.445183 3.441771 3.441774 2.180844 2.180839 1.095793 7.474387 9.513587 5.957177 5.957217 4.347631 4.347632 2.512229 2.512221 0.000000 2.249124 3.222862 3.270538 1.022718 2.491993 4.474936 3.750505 5.095432 5.095668 6.138421 6.138620 6.600625 2.044747 2.128280 4.208400 4.208364 5.071743 5.072168 6.821588 6.821910 7.549195 0.000000 4.511794 4.866857 3.259733 2.556272 1.017989 6.737876 6.004896 7.276756 7.276967 8.235273 8.235463 8.676998 3.956784 2.143555 6.378724 6.378649 7.175845 7.176227 8.826644 8.826964 9.548627 2.278052 0.000000 5.502133 5.080836 2.535559 3.266308 1.017270 7.890455 6.901596 8.504787 8.505140 9.599546 9.599863 10.104918 4.542972 2.059744 7.127454 7.127523 8.303458 8.304104 10.205556 10.206091 11.037961 3.506514 1.752868 0.000000 C9H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s9;s10s11;s1s2s4;s3s4s5;s7;s7;s8;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9225648 0.2440429 0.2351818 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= 5460 NPrTT= 28290 LenC2= 4802 LenP2D= 16108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.971375766407 -682.616260167990 0.355115598416 -683.100085530008 -0.483825362018 -683.298822191302 -0.198736661294 -683.307257353072 -0.008435161770 -683.315994509956 -0.008737156884 -683.316490773576 -0.000496263621 -683.316571515027 -0.000080741450 -683.316591554201 -0.000020039174 -683.316592509903 -0.000000955702 -683.316642640306 -0.000050130403 -683.316642624736 0.000000015569 -683.316642905986 -0.000000281250 -683.316642985074 -0.000000079088 -683.316643004117 -0.000000019043 -683.316643006308 -0.000000002191 -683.316643006333 -0.000000000025 -683.316643006342 -0.000000000008 -683.316643006337 0.000000000004 -683.316643006 19 6.801295176982e+02 -3.216770753918e+03 1.043617922554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047457. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.41D+02 7.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 6.91D+01 2.19D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 3.32D-01 8.95D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.34D-04 2.21D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.05D-07 4.69D-05. 11 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 6.08D-12 3.24D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.81D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.055 -15.810 98.091 0.003 -0.002 96.413 254.716 -58.471 197.112 0.011 -0.009 186.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.800S 2017-11-14T22:08:19.000+01:00 -18.80633 -18.75868 -18.74085 -14.05564 -14.03359 -10.05786 -10.04774 -9.96252 -9.92613 -9.91743 -9.91692 -9.91688 -9.91648 -9.91644 -1.01638 -0.97036 -0.93507 -0.87148 -0.83223 -0.78799 -0.71397 -0.68465 -0.65144 -0.60455 -0.55697 -0.54033 -0.53561 -0.52688 -0.49664 -0.47206 -0.45763 -0.44179 -0.41869 -0.41562 -0.39548 -0.38624 -0.38141 -0.37960 -0.36085 -0.35209 -0.33643 -0.32709 -0.30917 -0.30838 -0.25814 -0.25010 -0.24441 -0.23873 -0.23576 -0.23454 -0.21522 -0.05672 -0.04880 -0.04174 0.01985 0.02409 0.05100 0.07682 0.08860 0.09098 0.09771 0.10878 0.12280 0.13036 0.13854 0.14448 0.15271 0.15899 0.16513 0.18034 0.21304 0.21327 0.21868 0.23694 0.23793 0.25900 0.26097 0.28249 0.28614 0.29298 0.29599 0.31060 0.31848 0.32053 0.33052 0.33321 0.34787 0.35487 0.36132 0.37973 0.38291 0.39208 0.39707 0.39784 0.41953 0.42397 0.43883 0.45782 0.46246 0.48019 0.48346 0.49919 0.50610 0.52709 0.55584 0.56773 0.59787 0.60225 0.61402 0.61997 0.65390 0.66126 0.70314 0.71102 0.74059 0.74180 0.74829 0.77886 0.79105 0.80717 0.81156 0.84201 0.85947 0.88419 0.90450 0.91457 0.92159 0.95192 0.97066 1.00213 1.01830 1.02161 1.05350 1.08590 1.09722 1.15510 1.16463 1.22666 1.29149 1.31051 1.33349 1.37761 1.48524 1.64072 1.66104 1.71551 22.29492 22.33547 22.37988 22.51086 22.54250 22.58777 22.64817 22.65720 22.76690 31.42425 31.44427 41.50165 41.52407 41.53562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.318019 -0.210425 -0.223142 -0.445423 -0.650258 0.470721 -0.426671 -0.383235 -0.383255 -0.224405 -0.224404 -0.230972 0.340478 0.282929 0.236813 0.236798 0.235772 0.235771 0.229517 0.229515 0.231644 0.328385 0.310804 0.351062 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 O O O N N C C C C C C C C C -0.318019 -0.210425 -0.223142 -0.117039 0.011608 0.470721 0.046940 -0.147463 -0.147484 0.005112 0.005111 0.000672 0.340478 0.282929 0.00000 -1.18148482e+00 2.27003135e+00 -5.01023924e-04 1.69055087e+02 -1.58097228e+01 9.80909385e+01 3.41122828e-03 -2.09755164e-03 9.64131335e+01 -18.6417 -11.6731 -5.0071 -1.7429 -0.0011 -0.0008 -0.0006 10.7845 20.7930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8991 -10.9666 19.7714 52.9117 79.0422 132.8891 159.5553 223.8986 235.7158 320.6055 336.8671 365.9251 398.6683 403.6395 496.5487 528.6438 556.8939 580.8951 617.6655 634.1094 695.2083 700.1088 721.3198 732.9785 760.6207 836.6501 854.5053 866.7077 904.7361 934.7377 949.1237 978.3513 990.9136 997.8069 1011.2237 1027.5754 1056.5457 1088.7928 1146.1420 1173.4634 1187.9190 1191.6740 1228.1379 1303.0425 1325.7053 1351.2366 1386.3684 1440.6444 1465.8617 1476.8411 1488.1198 1596.6833 1612.3725 1617.6851 1668.5204 1721.2167 3013.6328 3077.5450 3122.6637 3124.7386 3136.6834 3149.6893 3165.5559 3532.3437 3541.7964 3693.2976 5.0629 4.9628 5.2402 5.4449 4.4635 6.5936 5.3066 5.5740 9.2380 2.1903 1.2052 4.8891 5.5647 2.7964 3.9811 1.1425 4.3337 4.3799 6.3319 1.2361 7.0238 2.1692 3.3224 9.5581 2.2733 3.7310 1.2466 5.2490 3.3099 1.7723 1.6177 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