Gaussian 09 GINC-KIMIK2077 CBGUSER 000296864 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.08249999999998 0 1 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3520.inp" -scrdir="/scratch/" chk=000296864.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 000296864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 2 3 4 4 4 5 5 5 6 8 9 9 9 10 11 11 11 7 8 10 7 8 13 7 10 14 12 9 12 15 16 11 17 18 19 1.1967 1.2039 1.2023 1.4574 1.4176 1.0249 1.4292 1.4433 1.0252 1.1554 1.5311 1.4445 1.1249 1.1204 1.4985 1.0986 1.1 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 10 1 1 4 2 2 4 8 8 8 12 12 15 3 3 5 10 10 10 17 17 18 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 13 13 10 14 14 4 5 5 4 9 9 12 15 16 15 16 16 5 11 11 17 18 19 18 19 19 123.2272 117.3713 119.3284 124.0105 117.7765 118.1346 123.1306 126.1221 110.7448 123.2297 122.4317 114.3382 114.2391 107.6721 109.0661 110.028 110.9315 104.3947 121.3317 125.9086 112.737 112.9258 112.5932 109.8123 107.9222 106.6437 106.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 6 6 12 12 9 9 3 3 -1 -2 180.0964 estimate D2E/DX2|estimate D2E/DX2 179.8786 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 8 8 13 13 7 7 13 13 10 10 14 14 7 7 14 14 2 2 2 4 4 4 3 3 3 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 1 5 1 5 2 9 2 9 1 4 1 4 3 11 3 11 12 15 16 12 15 16 17 18 19 17 18 19 -39.5711 140.9704 137.2938 -42.1646 -12.5834 167.6388 170.61 -9.1678 -22.0794 157.3592 154.6333 -25.9281 -13.7303 167.9069 169.5679 -8.7949 -131.5246 -9.0014 103.7152 48.2551 170.7784 -76.5051 -115.4838 121.9763 3.3927 62.7896 -59.7503 -178.3339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3403 LenP2D= 11799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.14D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00656 0.00797 0.01051 0.01101 0.01189 0.01218 0.01236 0.01308 0.03616 0.04111 0.06198 0.06822 0.07133 0.07532 0.07733 0.08592 0.15314 0.15424 0.15949 0.16022 0.16042 0.16340 0.16461 0.21028 0.22005 0.22696 0.24113 0.24782 0.24961 0.25018 0.25892 0.28172 0.29534 0.30954 0.31528 0.32354 0.33065 0.33705 0.33857 0.35907 0.37290 0.39289 0.40777 0.42988 0.43550 0.43607 0.86902 1.03069 1.05431 1.29416 RFO step: Lambda=-2.99455741D-07. 1 2 3 0.00302008 0.00000697 0.00000000 0.00000338 0.00000095 0.00000095 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 A28 A29 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 2.34258 2.35943 2.36032 2.72641 2.65083 1.93919 2.69003 2.70151 1.93559 2.25745 2.95318 2.77170 2.08714 2.09071 2.88532 2.09024 2.08938 2.07698 2.19035 2.04984 2.04006 2.19943 2.05083 2.03087 2.17410 2.19954 1.90952 2.19558 2.08700 2.00060 2.02102 1.86459 1.86432 1.92503 1.91930 1.86196 2.15048 2.16818 1.96443 1.94319 1.93830 1.89711 1.88688 1.89714 1.90041 3.08591 3.15389 -0.34321 2.80511 2.71330 -0.42157 -0.13277 3.00757 3.09349 -0.04936 -0.29836 2.83638 2.77163 -0.37681 -0.14142 3.01429 3.07105 -0.05643 -2.97356 -0.82190 1.16562 0.16921 2.32086 -1.97480 -2.08151 2.09804 0.00774 1.04580 -1.05784 3.13505 -0.00007 -0.00003 -0.00010 0.00007 -0.00014 0.00001 -0.00005 0.00006 0.00000 -0.00013 -0.00007 0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00007 0.00002 -0.00008 -0.00008 -0.00003 0.00002 0.00006 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00019 -0.00002 0.00000 -0.00003 -0.00007 0.00001 0.00004 -0.00018 -0.00007 -0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 -0.00019 0.00014 -0.00001 -0.00005 0.00000 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00029 -0.00029 -0.00032 0.00016 -0.00006 0.00002 0.00009 0.00014 0.00005 -0.00005 0.00000 -0.00010 0.00003 -0.00004 0.00004 0.00003 0.00004 0.00058 0.00032 0.00072 0.00035 -0.00019 -0.00057 -0.00056 -0.00048 0.00035 0.00042 -0.00045 -0.00007 -0.00030 0.00009 0.00030 -0.00018 0.00015 -0.00033 0.00108 0.00101 0.00122 0.00101 0.00095 0.00115 0.00048 0.00047 0.00043 0.00097 0.00096 0.00092 -0.00009 -0.00006 -0.00015 0.00055 -0.00021 0.00001 -0.00008 0.00032 -0.00002 -0.00011 0.00009 0.00019 0.00007 -0.00008 -0.00009 -0.00004 -0.00004 -0.00002 0.00024 -0.00028 0.00015 0.00006 0.00003 -0.00013 -0.00012 0.00012 0.00003 0.00021 -0.00027 0.00007 0.00014 -0.00039 0.00024 0.00010 -0.00006 -0.00005 -0.00010 0.00022 -0.00012 0.00033 -0.00020 0.00013 -0.00011 -0.00001 -0.00014 0.00032 -0.00011 0.00004 -0.00350 0.00166 -0.00189 0.00019 0.00265 -0.00139 0.00107 -0.00094 0.00267 -0.00158 0.00204 -0.00021 -0.00070 0.00041 -0.00008 -0.00062 -0.00070 -0.00082 -0.00291 -0.00299 -0.00312 -0.00404 -0.00398 -0.00376 -0.00355 -0.00349 -0.00327 -0.00007 -0.00003 -0.00011 0.00036 -0.00023 0.00001 -0.00011 0.00025 -0.00001 -0.00006 -0.00010 0.00012 0.00005 -0.00005 -0.00010 -0.00002 -0.00001 -0.00001 0.00005 -0.00014 0.00014 0.00002 0.00002 -0.00007 -0.00013 0.00016 -0.00001 0.00020 0.00002 -0.00022 -0.00019 -0.00022 0.00018 0.00012 0.00003 0.00009 -0.00005 0.00018 -0.00012 0.00023 -0.00017 0.00009 -0.00007 0.00002 -0.00010 0.00090 0.00022 0.00077 -0.00316 0.00146 -0.00246 -0.00037 0.00217 -0.00104 0.00149 -0.00139 0.00260 -0.00187 0.00212 0.00009 -0.00088 0.00056 -0.00041 0.00046 0.00031 0.00040 -0.00190 -0.00205 -0.00196 -0.00355 -0.00351 -0.00333 -0.00258 -0.00253 -0.00236 2.34251 2.35940 2.36021 2.72677 2.65060 1.93920 2.68992 2.70176 1.93559 2.25738 2.95309 2.77182 2.08720 2.09066 2.88522 2.09022 2.08937 2.07697 2.19040 2.04970 2.04020 2.19945 2.05086 2.03080 2.17397 2.19970 1.90951 2.19578 2.08702 2.00038 2.02084 1.86437 1.86451 1.92515 1.91933 1.86206 2.15042 2.16836 1.96432 1.94342 1.93813 1.89720 1.88681 1.89716 1.90031 3.08681 3.15411 -0.34244 2.80195 2.71476 -0.42404 -0.13313 3.00974 3.09244 -0.04787 -0.29976 2.83899 2.76976 -0.37468 -0.14134 3.01341 3.07160 -0.05684 -2.97310 -0.82159 1.16602 0.16730 2.31881 -1.97676 -2.08506 2.09453 0.00441 1.04322 -1.06037 3.13269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000040 0.009134 0.003021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.772959e-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 2 3 4 4 4 5 5 5 6 8 9 9 9 10 11 11 11 7 8 10 7 8 13 7 10 14 12 9 12 15 16 11 17 18 19 1.2396 1.2486 1.249 1.4428 1.4028 1.0262 1.4235 1.4296 1.0243 1.1946 1.5628 1.4667 1.1045 1.1064 1.5268 1.1061 1.1057 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 7 7 8 7 7 10 1 1 4 2 2 4 8 8 8 12 12 15 3 3 5 10 10 10 17 17 18 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 13 13 10 14 14 4 5 5 4 9 9 12 15 16 15 16 16 5 11 11 17 18 19 18 19 19 125.4978 117.4472 116.8869 126.0182 117.504 116.3602 124.5669 126.0245 109.4074 125.7972 119.5765 114.6262 115.7961 106.8333 106.8179 110.2959 109.9679 106.6827 123.2132 124.2278 112.5536 111.3365 111.0564 108.6966 108.1103 108.698 108.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 6 12 9 3 -1 176.8095 -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 8 8 13 13 7 7 13 13 10 10 14 14 7 7 14 14 2 2 2 4 4 4 3 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 1 5 1 5 2 9 2 9 1 4 1 4 3 11 3 11 12 15 16 12 15 16 17 18 19 17 18 -19.6643 160.7207 155.4605 -24.1544 -7.607 172.321 177.2437 -2.8284 -17.095 162.5129 158.8027 -21.5894 -8.1028 172.7061 175.958 -3.2331 -170.3723 -47.0915 66.7853 9.6949 132.9756 -113.1475 -119.2615 120.2089 0.4435 59.9199 -60.6097 -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 0 162.08249999999998 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.981633 0.000000 2.887837 5.668251 0.000000 2.337190 2.308505 4.209729 0.000000 2.343362 4.070683 2.309449 2.375350 0.000000 5.986827 4.514613 7.452602 3.653877 5.330265 0.000000 1.196693 2.893900 2.884396 1.457385 1.429240 5.026914 0.000000 2.986669 1.203857 5.407475 1.417582 3.628341 3.518507 2.529356 0.000000 4.391331 2.402173 6.659101 2.478441 4.814631 2.599897 3.855002 1.531071 0.000000 2.979594 5.319982 1.202311 3.725148 1.443350 6.686135 2.536478 4.980567 6.197763 0.000000 4.386857 6.407626 2.409202 4.798230 2.449599 7.228116 3.805133 6.046731 7.184581 1.498471 0.000000 5.177365 3.494760 6.991559 2.910804 4.940236 1.155376 4.354994 2.499362 1.444523 6.342270 7.090811 0.000000 3.137372 3.200095 4.460114 1.024878 2.596115 3.102405 2.132549 2.117349 2.605521 3.893995 4.819871 2.586748 0.000000 3.188504 4.243564 3.195409 2.515673 1.025174 4.778566 2.111720 3.700280 4.718465 2.128313 2.556856 4.571610 2.521636 0.000000 5.072515 2.524107 7.541140 3.403755 5.692908 3.166553 4.675522 2.157588 1.124878 7.085977 8.063565 2.113054 3.675879 5.584178 0.000000 4.568003 3.021458 6.816412 2.882351 5.229402 3.176597 4.172159 2.172593 1.120393 6.514605 7.617351 2.120921 2.899072 5.278083 1.774051 0.000000 4.969775 6.764497 3.121744 4.920340 2.781323 6.864639 4.191893 6.229565 7.183957 2.176002 1.098634 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13249 0.85914 0.98398 0.82619 1.30802 1.04812 1.04414 0.38767 0.23495 0.27693 1.13247 0.85918 0.97936 0.83102 1.32743 1.08062 0.99622 0.41969 0.18035 0.34037 1.13247 0.85919 0.97987 0.82916 1.29867 1.01990 1.08601 0.39469 0.32715 0.21836 1.15921 0.83110 0.82621 0.72991 0.95520 0.97823 1.17302 0.14979 0.18274 0.50760 1.15924 0.83108 0.83000 0.72909 0.97182 1.10058 1.02758 0.14138 0.40077 0.27008 1.16037 0.82964 0.94951 0.72660 0.81761 1.00386 0.92049 0.20596 0.17145 0.18637 1.17446 0.81435 0.79226 0.15599 0.84299 0.83857 0.81802 0.08289 0.08258 0.10264 1.17451 0.81416 0.79508 0.21925 0.87586 0.87446 0.74807 0.05392 0.04193 0.13519 1.17416 0.81420 0.72444 0.69015 0.91680 0.88678 0.92509 0.13572 0.11836 0.17533 1.17456 0.81414 0.80109 0.20722 0.84265 0.76341 0.88189 0.06252 0.12144 0.05489 1.17414 0.81431 0.72531 0.71923 0.92706 0.92438 0.90996 0.22653 0.19420 0.19501 1.17456 0.81383 0.78135 0.29349 0.80430 0.90360 0.85291 0.21957 0.13986 0.17112 0.48809 0.17411 0.49061 0.18343 0.48868 0.22222 0.49161 0.22339 0.50596 0.24874 0.50482 0.24238 0.50216 0.22676 -0.4223 3.6571 -2.1639 4.2702 -64.3393 -79.5307 -74.0411 11.5739 -20.6295 6.6557 8.2978 -6.8937 -1.4041 11.5739 -20.6295 6.6557 -68.4498 -91.1364 -38.3609 20.9054 -27.8518 -34.5464 -28.6757 -29.5300 -1.0958 -18.6279 -2726.7110 -682.3639 -332.8807 153.7102 -324.9443 87.1352 145.0262 -143.7285 118.9091 -645.7647 -588.2674 -175.6957 69.8440 -84.1080 24.4536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.943595 0.000000 2.931128 5.771500 0.000000 2.376494 2.361251 4.298270 0.000000 2.374602 4.292207 2.357940 2.339393 0.000000 5.805173 4.792737 7.117703 3.453617 4.955793 0.000000 1.239641 2.978755 2.956799 1.442756 1.423501 4.759193 0.000000 2.985968 1.248556 5.469228 1.402759 3.668255 3.597876 2.529752 0.000000 4.488865 2.434597 6.766484 2.497375 4.796430 2.660241 3.881660 1.562757 0.000000 3.014208 5.498110 1.249027 3.703682 1.429576 6.237735 2.542318 5.003160 6.183502 0.000000 4.472913 6.720150 2.456973 4.751832 2.459535 6.685988 3.830167 6.103869 7.119415 1.526845 0.000000 5.117340 3.699684 6.871588 2.794544 4.739622 1.194590 4.217381 2.566790 1.466720 6.108198 6.792660 0.000000 3.228346 3.234176 4.594123 1.026174 2.471202 2.649345 2.121182 2.079114 2.568852 3.825177 4.631200 2.290770 0.000000 3.228425 4.577774 3.231866 2.454185 1.024271 4.399480 2.102897 3.778807 4.664670 2.095980 2.519386 4.359743 2.256829 0.000000 5.125678 2.641576 7.532217 3.266220 5.503808 3.225840 4.586952 2.159103 1.104468 6.915685 7.804289 2.120126 3.421930 5.308967 0.000000 4.852642 2.764007 7.206316 3.146004 5.450519 3.222658 4.421906 2.160261 1.106358 6.765000 7.805766 2.117449 3.256934 5.447403 1.773540 0.000000 4.982541 6.986592 3.177231 4.806214 2.753100 6.186612 4.149991 6.198359 7.008782 2.187166 1.106108 6.469505 4.452769 2.539247 7.747796 7.679183 0.000000 4.764777 6.764532 3.178478 4.921433 2.753798 6.791754 4.085973 6.194088 7.202909 2.183298 1.105654 6.889465 4.835358 2.580588 7.754143 8.004298 1.790604 0.000000 5.116431 7.597144 2.581750 5.712255 3.386515 7.726704 4.664583 7.054218 8.127125 2.148286 1.099090 7.834578 5.640688 3.591472 8.835476 8.763277 1.791910 1.793642 0.000000 1.5432513 0.4682542 0.3708676 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3409 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.11D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.619867883871 -621.130199236657 0.489668647214 -621.672826857064 -0.542627620406 -621.986152598766 -0.313325741702 -621.983195725785 0.002956872981 -621.985442252176 -0.002246526391 -621.994831852006 -0.009389599830 -621.995047290459 -0.000215438454 -621.995050165047 -0.000002874588 -621.995052924566 -0.000002759519 -621.995017582363 0.000035342204 -621.995017586586 -0.000000004223 -621.995017681229 -0.000000094643 -621.995017711257 -0.000000030028 -621.995017717612 -0.000000006355 -621.995017717735 -0.000000000123 -621.995017717783 -0.000000000048 -621.995017717778 0.000000000005 -621.995017718 18 6.198551685089e+02 -2.749219544517e+03 8.604773187128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66155446e-01 1.43879607e+00 -8.51353596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013239911 -0.054132528 0.040802721 0.000612204 -0.070904963 -0.007422105 0.027525900 -0.023253384 0.063551504 -0.000328590 0.003758087 -0.003059949 -0.004380706 0.000782149 0.000259127 -0.001186136 0.070162409 -0.050715999 -0.012173117 0.052734900 -0.040955363 0.012482169 0.059984249 0.008000968 -0.022150234 -0.012910431 0.013204918 -0.035222428 0.017780174 -0.051629982 0.019052965 0.004064581 -0.008849386 -0.000054982 -0.055893604 0.044408133 -0.000650679 -0.000089759 -0.001204437 -0.000332262 -0.001144550 0.001046632 0.010615072 0.006778546 0.000632952 0.003610252 0.001078562 -0.006997321 -0.004064380 0.003943567 -0.000507623 -0.003497996 -0.002077727 -0.002512880 -0.003096963 -0.000660277 0.001948089 0.070904963 0.027163750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.011715673705 -622.011771922205 -0.000056248500 -622.011771728047 0.000000194159 -622.011772023298 -0.000000295252 -622.011772482120 -0.000000458822 -622.011772492121 -0.000000010001 -622.011772493381 -0.000000001261 -622.011772493581 -0.000000000200 -622.011772493588 -0.000000000007 -622.011772493587 0.000000000001 -622.011772494 10 6.192178611843e+02 -2.740275475511e+03 8.563260487594e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.783869 -18.778208 -18.770094 -14.082869 -14.074491 -14.056640 -10.074925 -10.059083 -10.040470 -9.991058 -9.986588 -9.927449 -1.016054 -0.994257 -0.978174 -0.904412 -0.880441 -0.867239 -0.757586 -0.710806 -0.647972 -0.567560 -0.561322 -0.552110 -0.524478 -0.470555 -0.457190 -0.448761 -0.433914 -0.410754 -0.399410 -0.392082 -0.384269 -0.372710 -0.370787 -0.346600 -0.342763 -0.337443 -0.328179 -0.280525 -0.273687 -0.261845 -0.244305 -0.222807 -0.100599 -0.063341 -0.058875 -0.048103 -0.015155 0.005263 0.040057 0.064625 0.080567 0.089622 0.109487 0.121243 0.132983 0.140321 0.153029 0.155475 0.161074 0.176018 0.196278 0.208370 0.222166 0.228648 0.235283 0.246955 0.254597 0.272773 0.282312 0.285050 0.294646 0.309124 0.314176 0.331172 0.356616 0.368639 0.412971 0.424767 0.433766 0.445259 0.469589 0.475517 0.501165 0.511302 0.533059 0.536906 0.549055 0.564113 0.589799 0.606778 0.667386 0.685566 0.698915 0.715503 0.744845 0.747948 0.770898 0.778069 0.783505 0.806547 0.841490 0.850693 0.872107 0.886009 0.922675 0.976502 1.000770 1.015581 1.027911 1.042975 1.064823 1.096078 1.194507 1.250566 1.262808 1.307922 1.354265 1.609470 1.630430 1.655852 22.328409 22.353397 22.377271 22.462810 22.582979 22.584857 31.405705 31.443074 31.447134 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3.197020 2.771387 2.923915 2.821713 2.562222 2.594121 2.702515 2.786945 2.832509 3.414192 3.368637 3.420223 3.820757 5.084941 5.106744 5.119761 57.409300 57.398411 57.405652 57.403976 57.387167 57.386492 80.074269 80.075961 80.060791 105.847230 105.846021 105.845761 6.192178611843D+02 PT1168.300S 2018-04-22T03:11:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.101625 -0.146721 -0.145478 -0.493014 -0.461620 0.028134 0.295263 0.267577 -0.561030 0.276197 -0.810134 -0.154582 0.337793 0.325961 0.289104 0.284998 0.245296 0.252800 0.271081 0.00000 -14.05664 -10.07492 -10.05908 -10.04047 -9.99106 -9.98659 -9.92745 -1.01605 -0.99426 -0.97817 -0.90441 -0.88044 -0.86724 -0.75759 -0.71081 -0.64797 -0.56756 -0.56132 -0.55211 -0.52448 -0.47056 -0.45719 -0.44876 -0.43391 -0.41075 -0.39941 -0.39208 -0.38427 -0.37271 -0.37079 -0.34660 -0.34276 -0.33744 -0.32818 -0.28053 -0.27369 -0.26185 -0.24431 -0.22281 -0.10060 -0.06334 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13258 0.85907 0.98761 0.84620 1.31199 1.02330 1.02878 0.39928 0.26169 0.28174 1.13257 0.85910 0.98314 0.85616 1.31938 1.03891 1.00671 0.42514 0.21248 0.33729 1.13257 0.85911 0.98324 0.85338 1.27056 1.03382 1.06074 0.39218 0.33810 0.25171 1.15920 0.83109 0.82875 0.72974 0.96254 1.01121 1.13801 0.14349 0.21267 0.46140 1.15921 0.83109 0.82968 0.72663 0.97870 1.09957 1.02990 0.14653 0.38808 0.26540 1.16046 0.82959 0.95461 0.76279 0.81766 1.01132 0.87258 0.22602 0.16966 0.21067 1.17449 0.81440 0.79428 0.13347 0.83378 0.82945 0.81855 0.09015 0.08192 0.09339 1.17457 0.81421 0.79539 0.22984 0.86161 0.85609 0.75053 0.06568 0.04764 0.13846 1.17420 0.81419 0.72948 0.67574 0.92001 0.84986 0.94645 0.14586 0.08199 0.19529 1.17462 0.81418 0.79964 0.23244 0.82680 0.76922 0.85781 0.07483 0.12226 0.06195 1.17418 0.81431 0.72527 0.72534 0.93160 0.91146 0.89986 0.23609 0.18447 0.18925 1.17465 0.81382 0.78940 0.32743 0.78972 0.91012 0.81056 0.21144 0.11597 0.18955 0.48760 0.17254 0.49355 0.18547 0.49661 0.20732 0.49600 0.20577 0.50395 0.25613 0.50347 0.25153 0.50402 0.22009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.132241 -0.170881 -0.175414 -0.478090 -0.454785 -0.015354 0.336124 0.265989 -0.533063 0.266239 -0.791827 -0.132648 0.339860 0.320980 0.296070 0.298233 0.239922 0.244997 0.275888 0.00000 -5.81792898e-01 1.42786537e+00 -1.70457416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4788 3.6293 -4.3326 5.8421 -64.8849 -82.3535 -74.6863 10.2354 -16.1726 8.0719 9.0900 -8.3786 -0.7114 10.2354 -16.1726 8.0719 -104.8307 -99.1909 -57.7145 17.6739 -12.9723 -53.1226 -33.0981 -23.7553 -14.3606 -16.5662 -2651.0079 -791.2566 -339.6260 99.9162 -242.8567 73.9051 179.2869 -84.9921 145.8725 -624.0561 -558.1874 -190.9210 74.1015 -46.0657 8.3064 0 -622.0117725 6.164E-9 6.821E-5 6.7582042,-6.2292822,-0.528922,7.6097954,-12.0239559,6.0012365 C01 [X(C6H7N3O3)] -0.5817929 1.4278654 -1.7045742 @ -0.000055947 0.000013118 -0.000080719 -0.000018465 0.000019887 -0.000034563 -0.000036977 -0.000007297 -0.000103788 -0.000233122 -0.000054007 -0.000036157 -0.000121984 -0.000030396 -0.000004943 -0.000053170 -0.000118172 0.000042974 0.000181691 0.000053802 0.000133374 0.000105713 0.000030396 0.000021819 -0.000035980 -0.000054468 0.000015634 0.000130298 -0.000000809 0.000087706 -0.000054506 0.000008911 0.000037564 0.000125715 0.000163589 -0.000032687 0.000006858 0.000011451 -0.000007350 0.000013653 0.000001015 -0.000008454 0.000016710 -0.000035652 0.000001705 0.000008436 0.000013233 -0.000002637 -0.000002045 -0.000013876 -0.000034770 0.000023657 -0.000014042 0.000005391 -0.000000536 0.000013318 -0.000000100 162.08249999999998 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000296864 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08249999999998 0 1 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4137.inp" -scrdir="/scratch/" chk=000296864-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 000296864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000196 0.000067 0.135969 0.039317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.639684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.7197741676 134 316 134 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.943595 0.000000 2.931128 5.771500 0.000000 2.376495 2.361251 4.298270 0.000000 2.374603 4.292207 2.357940 2.339393 0.000000 5.805173 4.792738 7.117703 3.453617 4.955793 0.000000 1.239641 2.978755 2.956799 1.442756 1.423502 4.759194 0.000000 2.985968 1.248556 5.469228 1.402759 3.668255 3.597877 2.529752 0.000000 4.488865 2.434597 6.766484 2.497375 4.796429 2.660241 3.881661 1.562758 0.000000 3.014208 5.498110 1.249027 3.703682 1.429576 6.237735 2.542317 5.003159 6.183502 0.000000 4.472912 6.720149 2.456973 4.751831 2.459535 6.685988 3.830167 6.103868 7.119414 1.526844 0.000000 5.117339 3.699684 6.871589 2.794543 4.739622 1.194591 4.217381 2.566790 1.466720 6.108198 6.792660 0.000000 3.228346 3.234176 4.594123 1.026173 2.471202 2.649345 2.121182 2.079114 2.568852 3.825177 4.631200 2.290770 0.000000 3.228426 4.577775 3.231866 2.454185 1.024271 4.399480 2.102898 3.778807 4.664671 2.095980 2.519386 4.359742 2.256829 0.000000 5.125679 2.641577 7.532218 3.266220 5.503808 3.225840 4.586953 2.159104 1.104469 6.915686 7.804289 2.120126 3.421930 5.308968 0.000000 4.852642 2.764007 7.206316 3.146005 5.450519 3.222658 4.421906 2.160261 1.106358 6.765000 7.805765 2.117449 3.256934 5.447404 1.773540 0.000000 4.982541 6.986592 3.177232 4.806214 2.753100 6.186611 4.149991 6.198359 7.008782 2.187166 1.106109 6.469505 4.452769 2.539247 7.747796 7.679183 0.000000 4.764778 6.764533 3.178479 4.921434 2.753798 6.791755 4.085974 6.194088 7.202910 2.183299 1.105655 6.889465 4.835358 2.580588 7.754144 8.004299 1.790604 0.000000 5.116431 7.597144 2.581750 5.712255 3.386514 7.726704 4.664583 7.054217 8.127124 2.148285 1.099090 7.834578 5.640687 3.591471 8.835476 8.763277 1.791911 1.793641 0.000000 C6H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:11,9,12,10,8,7,6,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1,11.1,12.1/rA:19O1O1O1NNN1C3C3CC3CC2HHHHHHH/rB:;;;;;s1s4s5;s2s4;s8;s3s5;s10;s6s9;s4;s5;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.5432511 0.4682542 0.3708676 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= 3741 NPrTT= 19579 LenC2= 3409 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.11D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.610493308361 -620.722249468995 0.888243839366 -621.433040394558 -0.710790925563 -621.994485067551 -0.561444672993 -621.989159263269 0.005325804282 -622.000234711081 -0.011075447812 -622.011617286602 -0.011382575521 -622.011778437092 -0.000161150490 -622.011787022503 -0.000008585411 -622.011791383500 -0.000004360997 -622.011765738890 0.000025644610 -622.011765225721 0.000000513169 -622.011765858807 -0.000000633086 -622.011765871566 -0.000000012758 -622.011765881098 -0.000000009532 -622.011765883671 -0.000000002573 -622.011765883828 -0.000000000157 -622.011765883831 -0.000000000003 -622.011765883843 -0.000000000012 -622.011765884 19 6.192178819637e+02 -2.740275459489e+03 8.563260374742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146482. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 2.04D+02 5.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 1.50D+02 2.36D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 5.26D-01 8.00D-02. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 5.48D-04 3.24D-03. 43 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 7.87D-08 4.62D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 1.81D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 4.56D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.143 -3.541 107.518 3.184 1.859 54.567 167.747 -3.058 245.367 16.276 4.877 90.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.700S 2018-04-22T03:14:58.000+02:00 -18.78386 -18.77820 -18.77010 -14.08287 -14.07449 -14.05664 -10.07492 -10.05908 -10.04048 -9.99106 -9.98659 -9.92745 -1.01605 -0.99426 -0.97817 -0.90441 -0.88044 -0.86724 -0.75759 -0.71081 -0.64797 -0.56756 -0.56132 -0.55211 -0.52448 -0.47055 -0.45719 -0.44876 -0.43392 -0.41075 -0.39941 -0.39208 -0.38427 -0.37271 -0.37079 -0.34660 -0.34276 -0.33745 -0.32818 -0.28052 -0.27369 -0.26184 -0.24430 -0.22281 -0.10060 -0.06334 -0.05888 -0.04811 -0.01515 0.00526 0.04005 0.06463 0.08057 0.08962 0.10949 0.12124 0.13300 0.14032 0.15303 0.15547 0.16107 0.17602 0.19629 0.20835 0.22216 0.22863 0.23530 0.24694 0.25457 0.27278 0.28232 0.28503 0.29462 0.30911 0.31416 0.33118 0.35660 0.36863 0.41299 0.42479 0.43376 0.44527 0.46959 0.47552 0.50117 0.51130 0.53305 0.53691 0.54905 0.56410 0.58979 0.60676 0.66738 0.68557 0.69893 0.71550 0.74483 0.74793 0.77089 0.77806 0.78353 0.80654 0.84149 0.85066 0.87210 0.88599 0.92266 0.97651 1.00075 1.01558 1.02791 1.04298 1.06482 1.09608 1.19449 1.25058 1.26281 1.30792 1.35424 1.60948 1.63045 1.65588 22.32841 22.35340 22.37727 22.46281 22.58298 22.58486 31.40571 31.44307 31.44713 41.49950 41.50542 41.51330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.132221 -0.170949 -0.175367 -0.478182 -0.454712 -0.015302 0.336110 0.266105 -0.533015 0.266154 -0.791864 -0.132726 0.339871 0.320972 0.296066 0.298219 0.239938 0.245001 0.275901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.132221 -0.170949 -0.175367 -0.138310 -0.133740 -0.015302 0.336110 0.266105 0.061270 0.266154 -0.031024 -0.132726 0.00000 6.43031441e-01 2.09799651e+00 6.84021793e-01 1.19143168e+02 -3.54076599e+00 1.07518251e+02 3.18381324e+00 1.85934068e+00 5.45673218e+01 -7.3074 -0.9416 -0.0010 -0.0005 -0.0001 4.8320 28.8336 46.0046 53.2226 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 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 28.8176 45.9763 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