Gaussian 09 GINC-KIMIK2062 CBGUSER 000102323 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.09989999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11867.inp" -scrdir="/scratch/" chk=000102323.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 8 8 8 9 9 10 10 11 11 12 13 14 4 4 9 6 14 7 10 11 14 12 13 12 15 13 16 17 18 1.2469 1.2549 1.2549 1.4198 1.2457 1.3962 1.1411 1.3948 1.3949 1.4543 1.3948 1.3948 1.3949 1.0864 1.3949 1.0869 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 10 10 11 4 4 12 8 8 12 8 8 13 9 9 10 9 9 11 1 1 5 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 9 14 11 14 14 12 13 13 12 15 15 13 16 16 10 17 17 11 18 18 5 8 8 122.0062 118.9953 118.9985 115.7905 119.9994 119.977 120.0236 119.9926 120.0034 120.004 119.9994 122.2273 117.7733 119.9971 121.42 118.5829 120.0003 122.0062 117.9934 119.9997 122.0163 117.9839 122.9906 120.3419 116.6675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 5 5 6 6 7 7 1 1 -1 -2 180.7111 estimate D2E/DX2|estimate D2E/DX2 179.9936 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 2 2 3 3 6 6 11 11 14 14 10 10 14 14 10 10 11 11 4 4 13 13 4 4 12 12 8 8 15 15 8 8 16 16 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 14 14 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 12 13 12 13 1 8 12 15 12 15 13 16 13 16 1 5 1 5 10 17 10 17 11 18 11 18 9 17 9 17 9 18 9 18 -0.002 179.9237 179.9861 -0.0882 -0.0642 179.9965 0.0142 179.9893 -179.9264 0.0486 -0.0048 -179.981 179.9359 -0.0404 -179.9309 0.0102 0.1285 -179.9305 179.9304 -0.0591 0.0047 -179.9848 -179.9209 0.0472 0.0047 179.9729 -0.0142 179.9757 -179.9904 -0.0005 -0.0047 -179.9742 179.9722 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3817 LenP2D= 13502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.37D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01430 0.01741 0.01907 0.01955 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.04512 0.05031 0.06351 0.09681 0.12764 0.14259 0.16000 0.16004 0.16025 0.21739 0.22159 0.23358 0.24697 0.24999 0.25000 0.25147 0.25779 0.29545 0.32249 0.35152 0.35170 0.35226 0.35358 0.39278 0.42162 0.42447 0.44009 0.46315 0.46477 0.46572 0.48321 0.73131 0.81453 0.82486 0.84564 1.32773 RFO step: Lambda=-1.73883489D-07. 1 2 0.00032054 0.00000019 0.00000106 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.37280 2.43722 2.43708 2.81613 2.40428 2.75119 2.22551 2.68271 2.68364 2.81956 2.66819 2.66940 2.65881 2.06579 2.65629 2.06791 2.06497 2.06498 2.17086 2.05641 2.05591 2.07295 2.09950 2.13047 2.05321 2.07213 2.07270 2.13836 2.09579 2.08220 2.10519 2.09761 2.07311 2.11248 2.06814 2.08651 2.12853 2.06697 2.08653 2.12968 2.15363 2.18044 1.94912 3.26839 3.14159 -0.00029 3.14129 -3.14154 0.00005 0.00003 3.14156 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14156 0.00003 -0.00004 -3.14156 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14158 3.14159 -0.00001 0.00015 0.00007 0.00008 0.00002 0.00018 0.00010 0.00005 0.00005 0.00000 -0.00002 0.00004 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00000 0.00003 -0.00003 0.00007 0.00000 0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00008 0.00009 0.00025 0.00001 0.00007 0.00001 0.00004 0.00001 0.00001 0.00005 0.00000 0.00002 0.00001 0.00002 0.00003 0.00015 -0.00009 -0.00007 -0.00010 -0.00006 0.00007 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00007 0.00000 0.00006 -0.00006 0.00003 0.00004 -0.00007 -0.00009 0.00009 0.00001 -0.00008 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00009 0.00012 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00011 0.00010 -0.00011 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 0.00013 0.00006 0.00006 0.00000 0.00016 0.00013 0.00001 0.00003 -0.00002 -0.00014 0.00005 0.00000 0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00019 0.00008 0.00010 -0.00029 -0.00013 -0.00001 0.00015 0.00012 0.00011 -0.00023 0.00005 0.00009 -0.00014 0.00005 0.00015 -0.00020 0.00013 0.00016 -0.00029 0.00013 0.00013 -0.00026 0.00006 0.00007 -0.00014 0.00152 0.00000 0.00015 0.00015 -0.00010 -0.00009 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 0.00006 0.00008 0.00024 0.00038 0.00002 0.00010 -0.00001 -0.00010 0.00006 0.00000 0.00005 0.00001 0.00007 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00039 -0.00019 0.00005 0.00013 0.00014 0.00011 -0.00025 0.00008 0.00013 -0.00020 0.00008 0.00019 -0.00027 0.00013 0.00022 -0.00035 0.00015 0.00017 -0.00032 -0.00003 0.00016 -0.00013 0.00144 0.00001 0.00019 0.00019 -0.00012 -0.00011 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00006 -0.00008 0.00000 0.00000 -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 2.37296 2.43727 2.43714 2.81621 2.40452 2.75156 2.22552 2.68280 2.68362 2.81946 2.66825 2.66940 2.65886 2.06581 2.65636 2.06792 2.06497 2.06500 2.17083 2.05641 2.05595 2.07256 2.09931 2.13053 2.05335 2.07228 2.07280 2.13811 2.09587 2.08233 2.10499 2.09768 2.07330 2.11221 2.06827 2.08673 2.12818 2.06713 2.08670 2.12936 2.15360 2.18060 1.94899 3.26983 3.14160 -0.00011 3.14148 3.14153 -0.00007 -0.00003 -3.14155 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14156 -0.00005 0.00003 3.14154 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000037 0.001944 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720853e-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 5 5 6 8 8 8 9 9 10 10 11 11 12 13 14 4 4 9 6 14 7 10 11 14 12 13 12 15 13 16 17 18 1.2556 1.2897 1.2896 1.4902 1.2723 1.4559 1.1777 1.4196 1.4201 1.492 1.4119 1.4126 1.407 1.0932 1.4056 1.0943 1.0927 1.0927 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 2 2 3 6 10 10 11 4 4 12 8 8 12 8 8 13 9 9 10 9 9 11 1 1 5 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 9 14 11 14 14 12 13 13 12 15 15 13 16 16 10 17 17 11 18 18 5 8 8 124.3814 117.8237 117.7949 118.7712 120.2925 122.0671 117.6404 118.7243 118.7567 122.519 120.08 119.3015 120.6185 120.1839 118.7802 121.0359 118.4958 119.5482 121.956 118.4288 119.5493 122.0219 123.3937 124.93 111.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 5 6 7 1 -1 187.2649 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 6 6 11 11 14 14 10 10 14 14 10 10 11 11 4 4 13 13 4 4 12 12 8 8 15 15 8 8 16 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 9 9 14 14 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 12 13 12 13 1 8 12 15 12 15 13 16 13 16 1 5 1 5 10 17 10 17 11 18 11 18 9 17 9 17 9 18 9 -0.0168 179.9827 180.0032 0.0027 0.0018 -180.002 0.0 179.9999 -180.0001 -0.0002 0.0004 -179.9998 -179.9995 0.0003 -180.002 0.0019 -0.0021 180.0017 -179.9997 0.0002 0.0008 -179.9993 -179.9999 0.0004 -0.0004 -180.0001 -0.0006 179.9995 179.9995 -0.0004 -0.0002 179.9995 180.0 -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 0 188.09989999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.236240 0.000000 6.902589 2.195193 0.000000 6.385275 1.254910 1.254897 0.000000 2.323768 6.899669 7.286304 6.412541 0.000000 2.618178 8.144625 8.469890 7.635080 1.245669 0.000000 3.313129 9.285551 9.571512 8.762807 2.386724 1.141101 0.000000 2.345586 4.941130 4.941335 4.209456 2.426279 3.546066 4.632508 0.000000 4.991484 2.306042 2.306067 1.419766 5.027586 6.238082 7.359744 2.789691 0.000000 3.598966 4.121691 4.721568 3.713927 2.778102 4.023397 5.164470 1.394801 2.415953 0.000000 2.785254 4.721516 4.121953 3.713989 3.708270 4.704428 5.709826 1.394941 2.415920 2.415980 0.000000 4.760193 2.727548 3.569790 2.437427 4.172898 5.418276 6.559357 2.415941 1.394802 1.394895 2.789694 0.000000 4.179101 3.569829 2.727804 2.437525 4.842148 5.941513 6.996820 2.416044 1.394761 2.789721 1.394906 2.415881 0.000000 1.246900 6.367167 6.367604 5.663742 1.396176 2.239278 3.252837 1.454287 4.243978 2.467276 2.467976 3.746452 3.746932 0.000000 3.963033 4.748867 5.663673 4.566315 2.451071 3.640367 4.752522 2.177591 3.384924 1.086399 3.414971 2.130325 3.875528 2.722199 0.000000 2.509858 5.670998 4.761085 4.575304 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 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 1.13252 0.85916 0.97601 0.85597 1.29300 1.09105 0.99540 0.40823 0.24672 0.35781 1.13268 0.85887 0.98665 0.92218 1.31102 0.97031 1.03631 0.40489 0.21126 0.35825 1.13268 0.85887 0.98675 0.92246 1.22151 1.05999 1.03581 0.35542 0.26066 0.35790 1.15952 0.83050 0.89815 0.58190 1.02793 0.96312 0.98266 0.17009 0.04588 0.30555 1.15965 0.83027 0.88422 0.72615 0.80879 1.07815 1.06698 -0.05978 0.26018 0.32511 1.15939 0.83071 0.89272 0.45715 1.02864 1.00907 1.01350 0.01533 0.28995 0.28593 1.16052 0.82942 0.96814 0.80048 0.95846 0.80890 0.89759 0.16231 0.17121 0.20101 1.17430 0.81383 0.76411 0.41493 0.90955 0.94848 0.78327 -0.06050 -0.24231 0.22135 1.17431 0.81395 0.77497 0.29366 0.80664 0.97197 0.83924 -0.05969 -0.22618 0.21319 1.17435 0.81397 0.75480 0.56849 0.94125 0.95274 0.73674 0.03039 0.11125 0.21522 1.17436 0.81398 0.75535 0.56324 0.92789 0.96441 0.73535 0.04140 0.14364 0.20457 1.17435 0.81400 0.75492 0.55400 0.93413 0.95838 0.73965 0.08267 0.14365 0.20803 1.17435 0.81401 0.75618 0.55360 0.94744 0.94484 0.73964 0.10397 0.11685 0.20897 1.17448 0.81385 0.80200 0.23407 0.93814 0.83568 0.75270 0.07642 0.09434 0.18230 0.51374 0.20104 0.51108 0.19981 0.50977 0.19565 0.50933 0.19372 -2.7407 1.1030 0.0024 2.9543 -107.2571 -77.1581 -77.0217 -8.1710 0.0154 0.0126 -20.1115 9.9875 10.1240 -8.1710 0.0154 0.0126 -89.0461 1.9194 -0.0208 1.1117 10.2271 0.1001 -3.0682 0.4400 0.0041 0.0093 -4919.7215 -493.0511 -72.5960 -77.8456 0.1988 -38.8540 0.0445 -0.0102 -0.0400 -821.5244 -643.3192 -104.9164 0.0520 0.0388 1.5410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.405124 0.000000 7.053371 2.281467 0.000000 6.547209 1.289723 1.289647 0.000000 2.389229 6.966253 7.371384 6.489413 0.000000 2.760132 8.236206 8.610223 7.754967 1.272289 0.000000 3.599465 9.396762 9.784123 8.932109 2.445062 1.177688 0.000000 2.438897 5.015498 5.015555 4.282402 2.439350 3.622122 4.785524 0.000000 5.084975 2.382931 2.382508 1.490231 5.036730 6.294237 7.471880 2.792171 0.000000 3.711237 4.178771 4.804348 3.782253 2.787522 4.057669 5.221415 1.419628 2.422552 0.000000 2.878906 4.803351 4.177766 3.781195 3.747770 4.824323 5.940856 1.420119 2.421112 2.462908 0.000000 4.885956 2.772505 3.651539 2.497366 4.194334 5.463771 6.624824 2.448911 1.411944 1.406983 2.841161 0.000000 4.283970 3.652728 2.772900 2.498329 4.888599 6.057409 7.207811 2.449459 1.412584 2.842946 1.405646 2.476564 0.000000 1.255633 6.486712 6.466296 5.773610 1.455866 2.349749 3.449386 1.492048 4.283475 2.547677 2.491773 3.829951 3.792426 0.000000 4.018269 4.849042 5.780537 4.671475 2.400332 3.582142 4.677018 2.174713 3.422776 1.093171 3.447369 2.177467 3.935942 2.764339 0.000000 2.535457 5.784367 4.855531 4.676203 4.092606 4.973527 5.992259 2.170387 3.425450 3.444655 1.094291 3.935109 2.181608 2.663958 4.335840 0.000000 5.861695 2.424415 3.970692 2.690716 4.851690 6.087284 7.207857 3.452474 2.170118 2.191146 3.933390 1.092735 3.454303 4.734098 2.542141 5.027517 0.000000 4.969580 3.972120 2.425385 2.692050 5.880508 7.002213 8.128592 3.453242 2.170710 3.935178 2.190623 3.454212 1.092739 4.681044 5.028296 2.549277 4.335774 0.000000 2.4385457 0.2832229 0.2537512 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3797 LenP2D= 13364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.02D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -712.399345590438 -711.542532505207 0.856813085231 -712.106998505895 -0.564466000688 -710.795959203639 1.311039302256 -712.741585037561 -1.945625833922 -712.654865118049 0.086719919512 -712.753000514373 -0.098135396324 -712.798542382970 -0.045541868597 -712.798546202134 -0.000003819163 -712.799203655387 -0.000657453254 -712.799387084255 -0.000183428867 -712.799396153073 -0.000009068818 -712.799471153571 -0.000075000498 -712.799469427047 0.000001726525 -712.799471423943 -0.000001996897 -712.799471419397 0.000000004546 -712.799471488015 -0.000000068618 -712.799471501142 -0.000000013127 -712.799471502519 -0.000000001377 -712.799471502972 -0.000000000454 -712.799471502981 -0.000000000009 -712.799471502997 -0.000000000016 -712.799471503 22 7.107519555073e+02 -3.248284838594e+03 1.033838206034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07828301e+00 4.33940425e-01 9.29223884e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.017930732 -0.023319270 -0.000060664 0.012194492 0.049444866 -0.000030069 0.022460415 -0.045623475 -0.000034054 0.007729798 0.000923558 0.000065514 0.018911340 0.031300035 -0.000025480 0.036447441 0.002973604 0.000041396 -0.076391628 -0.003966672 -0.000064087 -0.002720865 0.015311908 -0.000080471 -0.027253639 -0.002205436 -0.000047107 0.008974523 0.013277753 0.000009906 0.006635151 -0.012318401 0.000003622 -0.001825424 0.018520126 0.000051539 -0.000455417 -0.018312112 -0.000006747 0.011946943 -0.026004427 0.000167973 -0.006875866 0.000687650 0.000000732 -0.006069781 -0.002043421 0.000005049 0.007182183 0.001303243 -0.000002609 0.007041067 0.000050470 0.000005555 0.076391628 0.018138349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.818165772219 -712.818226244190 -0.000060471971 -712.818224573017 0.000001671173 -712.818226313520 -0.000001740503 -712.818226828099 -0.000000514579 -712.818226982360 -0.000000154261 -712.818226984473 -0.000000002113 -712.818226985805 -0.000000001332 -712.818226985993 -0.000000000188 -712.818226986003 -0.000000000010 -712.818226985989 0.000000000014 -712.818226986 11 7.097150220830e+02 -3.214403312204e+03 1.017644240283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.818680 -18.818645 -18.800866 -14.228988 -14.206517 -14.133180 -14.103232 -10.063104 -10.001446 -9.973620 -9.960925 -9.960557 -9.959524 -9.958181 -1.128317 -1.096619 -1.011262 -0.973407 -0.942553 -0.842939 -0.775930 -0.731902 -0.707116 -0.651165 -0.600819 -0.568559 -0.532804 -0.504412 -0.498926 -0.489172 -0.486679 -0.470752 -0.444471 -0.440581 -0.431888 -0.426287 -0.422498 -0.412738 -0.388997 -0.367097 -0.354314 -0.322823 -0.288315 -0.284893 -0.280687 -0.275860 -0.273763 -0.261172 -0.255818 -0.164748 -0.128687 -0.122173 -0.088007 -0.076298 -0.018070 0.034644 0.046376 0.069120 0.084131 0.108718 0.121501 0.125523 0.134125 0.143952 0.161722 0.165862 0.194630 0.216143 0.221973 0.232580 0.237525 0.256206 0.269658 0.286586 0.291399 0.295940 0.298885 0.309257 0.326110 0.329803 0.335389 0.343809 0.352178 0.364159 0.372237 0.373823 0.384832 0.409329 0.409473 0.423049 0.450801 0.455269 0.473103 0.481191 0.503652 0.504933 0.526069 0.526921 0.542426 0.577424 0.583203 0.589516 0.597949 0.617308 0.649058 0.661953 0.662690 0.693851 0.714566 0.720172 0.741146 0.758714 0.797981 0.813697 0.863805 0.870749 0.889736 0.895703 0.934045 0.993860 1.010757 1.047086 1.063350 1.097262 1.174433 1.231182 1.288328 1.317209 1.354832 1.427178 1.481332 1.527166 1.637332 1.726763 22.207673 22.440248 22.526415 22.530785 22.604732 22.675978 22.727037 31.120019 31.323315 31.460663 31.512376 41.430259 41.497548 41.536186 29.116492 29.116950 29.116819 22.046770 22.041791 22.047992 22.045497 15.956469 15.954830 15.953830 15.953931 15.954197 15.954194 15.954278 2.500902 2.406626 2.544067 2.820237 2.410888 1.579188 1.819751 1.644467 1.948693 2.029116 1.593873 1.911944 1.353362 2.289509 1.621265 1.888384 1.709774 2.015667 2.157167 1.378796 2.204197 1.385622 2.048444 1.401367 1.764757 1.289326 1.431362 2.080329 2.049113 1.847834 1.604650 1.587645 2.389211 2.351057 2.584881 2.270993 2.334614 2.388325 1.495922 2.138188 2.206452 2.699275 3.042424 1.939363 1.899262 1.728016 1.302907 2.081297 1.539421 2.236447 2.109769 1.801298 2.208177 2.427610 1.252621 1.966755 1.774845 1.333624 1.789335 1.590041 1.324717 1.656520 1.817086 1.686605 2.157265 1.519321 1.530470 1.575859 1.933151 1.918691 2.223673 1.571000 2.184404 1.596251 2.111054 2.163167 2.080795 1.580456 2.308193 2.902261 2.067860 1.998968 2.619874 1.999630 2.280153 3.344223 2.726794 1.983027 2.090442 2.308301 2.816164 2.612694 2.511113 3.562893 2.352540 2.240369 2.365763 2.532744 2.744791 2.297379 2.639674 2.712753 2.637014 2.842914 2.896291 2.873596 3.081814 3.054373 3.037587 3.400093 2.601014 2.711034 3.770217 2.791220 3.963800 2.978789 4.239265 4.837056 5.140778 5.359886 57.412992 57.408543 57.406971 57.403953 57.390886 57.398780 57.382420 80.098373 80.066977 80.058431 80.053894 105.851765 105.844262 105.838635 7.097150220830D+02 PT806.100S 2017-07-27T02:03:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C H H H H -0.215866 -0.192422 -0.192040 0.034700 -0.079708 0.017617 0.041952 0.272972 0.397934 -0.299210 -0.324192 -0.363778 -0.359845 0.096025 0.285225 0.289106 0.294579 0.296952 0.00000 -14.13318 -14.10323 -10.06310 -10.00145 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1.35483 1.42718 1.48133 1.52717 1.63733 1.72676 22.20767 22.44025 22.52642 22.53078 22.60473 22.67598 22.72704 31.12002 31.32331 31.46066 31.51238 41.43026 41.49755 41.53619 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 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 -18.81868 -18.81864 -18.80087 -14.22899 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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 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 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 N 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 1.13256 0.85910 0.98087 0.85737 1.27480 1.08908 0.99918 0.39579 0.25071 0.35861 1.13277 0.85881 0.99283 0.93087 1.31885 0.93083 1.03349 0.41919 0.21168 0.36628 1.13277 0.85881 0.99287 0.93127 1.21829 1.03163 1.03298 0.36458 0.26613 0.36594 1.15967 0.83046 0.89547 0.64552 1.00391 0.94312 0.96062 0.17663 0.04450 0.31164 1.15981 0.83015 0.89028 0.77243 0.79117 1.04540 1.05662 -0.04125 0.26964 0.34332 1.15950 0.83071 0.89484 0.50147 1.00660 0.99936 0.99894 -0.01151 0.29590 0.29450 1.16062 0.82939 0.97500 0.83356 0.92095 0.81133 0.89555 0.15685 0.18744 0.21772 1.17437 0.81392 0.75919 0.46247 0.88930 0.93447 0.77896 -0.06700 -0.24234 0.23102 1.17444 0.81398 0.77383 0.36034 0.77510 0.95967 0.82412 -0.06853 -0.22809 0.22162 1.17439 0.81400 0.75515 0.58498 0.93640 0.94017 0.73120 0.02689 0.09997 0.21520 1.17440 0.81401 0.75537 0.57791 0.92099 0.95601 0.72957 0.04202 0.13661 0.21115 1.17438 0.81403 0.75484 0.56710 0.92494 0.95166 0.73968 0.07980 0.13159 0.21285 1.17438 0.81404 0.75608 0.56652 0.94363 0.93352 0.73880 0.10347 0.10407 0.21161 1.17461 0.81388 0.80184 0.28576 0.91570 0.81826 0.73626 0.07689 0.08239 0.18257 0.50940 0.20346 0.50780 0.20815 0.50529 0.20145 0.50514 0.20016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C H H H H -0.198069 -0.195603 -0.195277 0.028462 -0.117584 0.029706 0.011597 0.265633 0.393532 -0.278361 -0.318026 -0.350873 -0.346113 0.111844 0.287138 0.284044 0.293252 0.294701 0.00000 -8.60386905e-01 3.37076543e-01 3.25874698e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1869 0.8568 0.0008 2.3487 -108.3689 -77.5383 -77.8384 -7.3298 -0.0022 0.0010 -20.4537 10.3769 10.0768 -7.3298 -0.0022 0.0010 -73.7625 1.7566 -0.0476 3.7693 2.1151 -0.0122 -2.4593 0.0589 -0.0139 0.0043 -5100.3771 -540.9802 -74.1028 -28.7850 -0.0003 -33.9825 -0.0805 0.0086 -0.1090 -858.9946 -669.5246 -112.6027 -0.0675 -0.0146 5.5485 0 -712.818227 3.708E-9 5.25E-5 -15.2068443,7.7149719,7.4918724,-5.4495108,-0.0016174,0.0007636 C01 [X(C7H4N4O3)] -0.8603869 0.3370765 0.0003259 @ -0.000077905 -0.000127916 0.000002784 0.000030966 0.000061529 0.000016063 0.000051107 -0.000065565 0.000015343 -0.000058102 -0.000011881 -0.000044428 0.000149328 0.000160179 0.000001590 -0.000126527 -0.000088014 0.000001208 -0.000045518 0.000042341 -0.000000503 -0.000078961 -0.000033138 0.000002553 0.000064462 -0.000010454 0.000010780 0.000006658 0.000025828 -0.000000770 -0.000036352 0.000013842 -0.000000613 0.000004237 -0.000013995 0.000001578 0.000012235 0.000034302 0.000002344 0.000119259 0.000020865 -0.000007669 0.000012416 0.000017609 -0.000000136 0.000019918 -0.000013713 -0.000000089 -0.000026409 0.000013112 0.000000084 -0.000020811 -0.000024933 -0.000000119 188.09989999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000102323 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H4N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12365.inp" -scrdir="/scratch/" chk=000102323-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 000102323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000052 0.000625 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.090280e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.2258318020 148 352 148 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.405125 0.000000 7.053371 2.281466 0.000000 6.547210 1.289724 1.289647 0.000000 2.389229 6.966253 7.371383 6.489413 0.000000 2.760133 8.236206 8.610224 7.754967 1.272289 0.000000 3.599465 9.396762 9.784123 8.932109 2.445062 1.177687 0.000000 2.438897 5.015498 5.015555 4.282402 2.439349 3.622122 4.785524 0.000000 5.084975 2.382931 2.382508 1.490231 5.036730 6.294237 7.471879 2.792172 0.000000 3.711238 4.178771 4.804348 3.782253 2.787522 4.057669 5.221414 1.419628 2.422552 0.000000 2.878906 4.803351 4.177766 3.781195 3.747769 4.824324 5.940855 1.420119 2.421111 2.462908 0.000000 4.885956 2.772505 3.651538 2.497366 4.194333 5.463771 6.624823 2.448911 1.411943 1.406982 2.841160 0.000000 4.283971 3.652727 2.772900 2.498329 4.888598 6.057410 7.207811 2.449459 1.412584 2.842946 1.405646 2.476563 0.000000 1.255633 6.486713 6.466297 5.773610 1.455865 2.349749 3.449385 1.492048 4.283475 2.547677 2.491774 3.829951 3.792427 0.000000 4.018269 4.849043 5.780537 4.671475 2.400331 3.582142 4.677017 2.174713 3.422776 1.093171 3.447368 2.177467 3.935941 2.764339 0.000000 2.535458 5.784367 4.855531 4.676203 4.092605 4.973527 5.992258 2.170387 3.425450 3.444655 1.094291 3.935108 2.181608 2.663958 4.335840 0.000000 5.861695 2.424416 3.970692 2.690717 4.851690 6.087284 7.207856 3.452474 2.170119 2.191146 3.933390 1.092735 3.454303 4.734098 2.542141 5.027518 0.000000 4.969580 3.972120 2.425385 2.692050 5.880508 7.002213 8.128591 3.453243 2.170710 3.935178 2.190623 3.454212 1.092739 4.681044 5.028296 2.549277 4.335775 0.000000 C7H4N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,7,5,6,4,1,2,3/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,12.1,13.1,14.1/rA:18O1O1O1NN2N2N1C3C3C3C3C3C3C3HHHH/rB:;;s2s3;;s5;s6;;s4;s8;s8;s9s10;s9s11;s1s5s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 2.4385458 0.2832229 0.2537512 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= 4278 NPrTT= 22884 LenC2= 3797 LenP2D= 13364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.02D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -712.402306110849 -711.526493188845 0.875812922004 -711.999115735799 -0.472622546954 -710.131590616700 1.867525119099 -712.700195488777 -2.568604872077 -712.586280473743 0.113915015033 -712.723477598575 -0.137197124831 -712.817108661766 -0.093631063191 -712.815664231674 0.001444430091 -712.817644254769 -0.001980023095 -712.818141272712 -0.000497017943 -712.818162806849 -0.000021534137 -712.818164818137 -0.000002011288 -712.818226855514 -0.000062037378 -712.818226718286 0.000000137229 -712.818226854966 -0.000000136680 -712.818226954228 -0.000000099262 -712.818227041107 -0.000000086879 -712.818227047923 -0.000000006816 -712.818227048188 -0.000000000266 -712.818227048510 -0.000000000322 -712.818227048537 -0.000000000026 -712.818227049 22 7.097150236840e+02 -3.214403339602e+03 1.017644257068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451385. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.51D-15 1.75D-09 XBig12= 7.50D+02 1.62D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.51D-15 1.75D-09 XBig12= 7.64D+02 8.21D+00. 54 vectors produced by pass 2 Test12= 8.51D-15 1.75D-09 XBig12= 3.72D+00 2.87D-01. 54 vectors produced by pass 3 Test12= 8.51D-15 1.75D-09 XBig12= 3.72D-03 9.95D-03. 54 vectors produced by pass 4 Test12= 8.51D-15 1.75D-09 XBig12= 2.39D-06 1.68D-04. 17 vectors produced by pass 5 Test12= 8.51D-15 1.75D-09 XBig12= 3.14D-10 2.44D-06. 2 vectors produced by pass 6 Test12= 8.51D-15 1.75D-09 XBig12= 6.83D-14 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 289 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.048 -6.430 115.019 0.000 0.000 42.475 494.731 -19.333 330.009 -0.002 0.004 61.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573S 2017-07-27T02:06:10.000+02:00 -18.81868 -18.81864 -18.80087 -14.22899 -14.20652 -14.13318 -14.10323 -10.06310 -10.00145 -9.97362 -9.96093 -9.96056 -9.95952 -9.95818 -1.12832 -1.09662 -1.01126 -0.97341 -0.94255 -0.84294 -0.77593 -0.73190 -0.70712 -0.65117 -0.60082 -0.56856 -0.53280 -0.50441 -0.49893 -0.48917 -0.48668 -0.47075 -0.44447 -0.44058 -0.43189 -0.42629 -0.42250 -0.41274 -0.38900 -0.36710 -0.35431 -0.32282 -0.28831 -0.28489 -0.28069 -0.27586 -0.27376 -0.26117 -0.25582 -0.16475 -0.12869 -0.12217 -0.08801 -0.07630 -0.01807 0.03464 0.04638 0.06912 0.08413 0.10872 0.12150 0.12552 0.13413 0.14395 0.16172 0.16586 0.19463 0.21614 0.22197 0.23258 0.23753 0.25621 0.26966 0.28659 0.29140 0.29594 0.29889 0.30926 0.32611 0.32980 0.33539 0.34381 0.35218 0.36416 0.37224 0.37382 0.38483 0.40933 0.40947 0.42305 0.45080 0.45527 0.47310 0.48119 0.50365 0.50493 0.52607 0.52692 0.54243 0.57742 0.58320 0.58952 0.59795 0.61731 0.64906 0.66195 0.66269 0.69385 0.71457 0.72017 0.74115 0.75871 0.79798 0.81370 0.86380 0.87075 0.88974 0.89570 0.93405 0.99386 1.01076 1.04709 1.06335 1.09726 1.17443 1.23118 1.28833 1.31721 1.35483 1.42718 1.48133 1.52717 1.63733 1.72676 22.20767 22.44025 22.52642 22.53079 22.60473 22.67598 22.72704 31.12002 31.32331 31.46066 31.51238 41.43026 41.49755 41.53619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C H H H H -0.198070 -0.195603 -0.195276 0.028461 -0.117584 0.029706 0.011597 0.265633 0.393532 -0.278362 -0.318026 -0.350872 -0.346113 0.111844 0.287138 0.284044 0.293251 0.294700 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 N N C C C C C C C -0.198070 -0.195603 -0.195276 0.028461 -0.117584 0.029706 0.011597 0.265633 0.393532 0.008776 -0.033982 -0.057621 -0.051412 0.111844 0.00000 8.60331267e-01 -3.37224944e-01 1.85653407e-04 2.29047663e+02 -6.42988406e+00 1.15018914e+02 -1.03460993e-04 -4.65851782e-05 4.24749367e+01 -8.7836 -5.1861 -0.0011 -0.0010 -0.0006 0.9559 42.1492 60.1159 77.6988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1305 60.1145 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