Gaussian 09 GINC-KIMIK2031 CBGUSER 000090388 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10052.inp" -scrdir="/scratch/" chk=000090388.chk nprocshared=4 mem=7GB #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 000090388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 10 8 9 6 15 16 9 22 23 7 8 12 9 13 14 11 17 18 19 20 21 1.3672 1.4309 1.2244 1.2287 1.4641 1.0192 1.0192 1.3761 1.0148 1.0146 1.5304 1.5202 1.0948 1.5155 1.0969 1.0976 1.5139 1.0957 1.0957 1.0935 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 15 9 9 22 4 4 4 7 7 8 6 6 6 9 9 13 1 1 2 3 3 5 1 1 1 11 11 17 10 10 10 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 15 16 16 22 23 23 7 8 12 8 12 12 9 13 14 13 14 14 2 6 6 5 7 7 11 17 18 17 18 18 19 20 21 20 21 21 115.5965 110.2207 109.9255 106.6729 122.6288 120.8261 116.5272 109.5286 106.901 108.0122 110.318 112.356 109.5497 111.8563 110.6494 111.029 108.1081 107.6184 107.4018 125.5054 109.1594 125.3288 124.0356 122.3244 113.6396 109.0089 109.4401 109.4756 109.737 109.7543 109.4104 110.9686 110.6053 110.573 108.8628 108.8554 106.8618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 15 15 15 16 16 16 22 22 23 23 4 4 4 8 8 8 12 12 12 4 4 7 7 12 12 6 6 13 13 14 14 1 1 1 17 17 17 18 18 18 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 10 10 10 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 6 11 17 18 7 8 12 7 8 12 3 7 3 7 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 3 5 3 5 3 5 19 20 21 19 20 21 19 20 21 0.0026 179.1152 179.9948 -59.9811 59.9282 -59.3047 60.2216 178.0321 -176.6107 -57.0844 60.7261 -178.2477 1.9762 0.1578 -179.6183 179.5087 -59.8917 59.2709 62.105 -177.2955 -58.1329 -60.4498 60.1497 179.3124 147.7465 -33.1389 -93.2376 85.8769 30.9489 -149.9366 -118.139 61.6414 119.7931 -60.4265 4.0721 -176.1475 179.9231 -59.1473 59.0245 60.0824 -178.988 -60.8161 -60.1825 60.7471 178.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3923 LenP2D= 13635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.28D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00215 0.00231 0.00568 0.00615 0.01023 0.01965 0.02140 0.02354 0.02698 0.03926 0.04352 0.04509 0.04943 0.05421 0.05471 0.05670 0.05759 0.05842 0.06214 0.06669 0.09578 0.11152 0.13128 0.13437 0.15200 0.15644 0.15942 0.16046 0.16081 0.16290 0.16819 0.17286 0.20096 0.21459 0.22563 0.22907 0.25922 0.26145 0.26832 0.28419 0.29851 0.30944 0.31163 0.32596 0.33896 0.34191 0.34210 0.34259 0.34436 0.34484 0.34640 0.35085 0.41228 0.44526 0.44812 0.45061 0.46311 0.47776 0.50536 0.51762 0.85941 0.93715 RFO step: Lambda=-7.14880961D-09. 1 2 3 0.00197792 0.00000235 0.00000000 0.00000169 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.62502 2.83386 2.38166 2.39593 2.79449 1.93777 1.93565 2.61407 1.93405 1.92703 2.92200 2.91830 2.08597 2.90635 2.08057 2.09133 2.88074 2.08777 2.08821 2.08851 2.08508 2.08471 2.03774 1.99475 1.99758 1.97324 2.10266 2.07017 2.10243 1.91212 1.91255 1.88187 1.95126 1.91443 1.89021 1.99025 1.86515 1.90392 1.87280 1.92735 1.90151 2.14555 1.92887 2.20609 2.14128 2.13233 2.00956 1.86364 1.88446 1.88817 1.96633 1.96907 1.88890 1.91488 1.93871 1.93630 1.88988 1.89055 1.89222 0.00779 -3.05977 3.12181 -1.04270 0.99782 -1.02253 1.12423 -3.10515 2.94580 -1.19064 0.86318 -3.01928 0.12671 -0.01207 3.13392 -2.96940 -0.90309 1.15016 1.19013 -3.02675 -0.97350 -0.90694 1.15937 -3.07056 1.33384 -1.73054 -2.82593 0.39288 -0.71474 2.50406 1.67509 -1.47088 -0.38685 2.75037 -2.45714 0.68008 3.13220 -1.06206 1.04397 1.06630 -3.12796 -1.02193 -1.07897 1.00996 3.11599 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00006 0.00003 0.00002 0.00001 -0.00003 -0.00007 -0.00002 0.00009 -0.00001 0.00003 0.00013 -0.00002 0.00000 -0.00003 -0.00007 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00008 0.00005 -0.00006 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00019 -0.00266 -0.00277 -0.00276 0.00016 0.00021 0.00019 0.00004 0.00008 0.00007 -0.00024 -0.00021 0.00021 0.00024 0.00001 0.00004 0.00001 0.00005 0.00008 0.00005 -0.00003 0.00000 -0.00003 -0.00060 -0.00051 -0.00062 -0.00054 -0.00056 -0.00047 0.00050 0.00047 0.00047 0.00044 0.00055 0.00052 -0.00033 -0.00032 -0.00032 -0.00020 -0.00020 -0.00020 -0.00023 -0.00022 -0.00022 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00008 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00006 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00024 -0.00021 -0.00022 -0.00029 -0.00029 -0.00037 -0.00027 -0.00027 -0.00035 -0.00018 -0.00015 -0.00004 -0.00001 0.00005 0.00007 0.00005 0.00002 0.00004 0.00002 0.00009 0.00011 0.00009 0.00017 0.00012 0.00020 0.00015 0.00021 0.00015 0.00024 0.00021 0.00021 0.00019 0.00026 0.00024 -0.00004 -0.00005 -0.00005 -0.00008 -0.00010 -0.00009 -0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00003 0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00002 0.00006 0.00005 -0.00005 0.00014 -0.00001 0.00003 -0.00003 -0.00009 -0.00005 -0.00006 0.00000 0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00011 0.00013 -0.00290 -0.00297 -0.00298 -0.00013 -0.00008 -0.00017 -0.00024 -0.00019 -0.00028 -0.00042 -0.00036 0.00018 0.00023 0.00006 0.00011 0.00006 0.00007 0.00012 0.00007 0.00006 0.00011 0.00006 -0.00042 -0.00039 -0.00041 -0.00039 -0.00035 -0.00032 0.00074 0.00069 0.00068 0.00063 0.00081 0.00076 -0.00037 -0.00038 -0.00037 -0.00029 -0.00030 -0.00029 -0.00027 -0.00028 -0.00027 2.62503 2.83387 2.38166 2.39593 2.79449 1.93775 1.93563 2.61406 1.93407 1.92703 2.92196 2.91829 2.08596 2.90637 2.08058 2.09134 2.88072 2.08777 2.08820 2.08851 2.08508 2.08471 2.03768 1.99480 1.99757 1.97328 2.10266 2.07019 2.10248 1.91212 1.91252 1.88184 1.95133 1.91447 1.89016 1.99040 1.86514 1.90395 1.87277 1.92726 1.90146 2.14549 1.92887 2.20615 2.14129 2.13235 2.00953 1.86364 1.88441 1.88824 1.96629 1.96911 1.88888 1.91487 1.93870 1.93633 1.88988 1.89054 1.89222 0.00790 -3.05963 3.11891 -1.04567 0.99484 -1.02266 1.12414 -3.10532 2.94556 -1.19082 0.86290 -3.01970 0.12634 -0.01189 3.13415 -2.96933 -0.90298 1.15022 1.19020 -3.02663 -0.97343 -0.90688 1.15948 -3.07051 1.33342 -1.73093 -2.82634 0.39249 -0.71509 2.50374 1.67583 -1.47019 -0.38616 2.75100 -2.45633 0.68084 3.13184 -1.06244 1.04360 1.06602 -3.12826 -1.02222 -1.07923 1.00968 3.11572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.007593 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.123801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 10 8 9 6 15 16 9 22 23 7 8 12 9 13 14 11 17 18 19 20 21 1.3891 1.4996 1.2603 1.2679 1.4788 1.0254 1.0243 1.3833 1.0235 1.0197 1.5463 1.5443 1.1038 1.538 1.101 1.1067 1.5244 1.1048 1.105 1.1052 1.1034 1.1032 -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 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 8 6 6 15 9 9 22 4 4 4 7 7 8 6 6 6 9 9 13 1 1 2 3 3 5 1 1 1 11 11 17 10 10 10 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 15 16 16 22 23 23 7 8 12 8 12 12 9 13 14 13 14 14 2 6 6 5 7 7 11 17 18 17 18 18 19 20 21 20 21 21 116.7537 114.2906 114.4527 113.0586 120.4733 118.6117 120.4605 109.5567 109.5812 107.8229 111.7991 109.6885 108.3012 114.0332 106.865 109.0866 107.3033 110.4293 108.9487 122.931 110.516 126.3996 122.6866 122.1737 115.1392 106.7787 107.9717 108.1844 112.6623 112.8194 108.2258 109.7143 111.0801 110.9417 108.282 108.3206 108.4163 -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 10 10 8 8 8 15 15 15 16 16 16 22 22 23 23 4 4 4 8 8 8 12 12 12 4 4 7 7 12 12 6 6 13 13 14 14 1 1 1 17 17 17 18 18 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 10 10 10 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 6 11 17 18 7 8 12 7 8 12 3 7 3 7 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 3 5 3 5 3 5 19 20 21 19 20 21 19 20 0.4463 -175.3116 178.8667 -59.7423 57.171 -58.5866 64.4134 -177.9118 168.7816 -68.2184 49.4564 -172.9922 7.2597 -0.6915 179.5604 -170.1339 -51.7431 65.8993 68.1893 -173.42 -55.7775 -51.9635 66.4272 -175.9303 76.4236 -99.1525 -161.9137 22.5102 -40.9519 143.472 95.9755 -84.2751 -22.1648 157.5847 -140.7836 38.9659 179.4621 -60.8515 59.8151 61.0948 -179.2189 -58.5522 -61.8202 57.8662 -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 0 148.07580000000002 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304986 0.000000 3.550426 4.152333 0.000000 3.524820 2.767603 4.682410 0.000000 3.275652 4.690581 2.301320 4.318258 0.000000 2.354687 2.441857 3.465110 1.464102 2.976560 0.000000 3.191982 3.235263 2.407912 2.446195 2.421363 1.530435 0.000000 1.367243 1.224386 3.537445 2.397627 3.598735 1.520171 2.503763 0.000000 3.075448 3.870654 1.228711 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0.00342 -0.00252 0.00004 -0.02090 -0.00407 0.00118 0.00090 -0.08132 0.02936 0.02152 -0.03241 0.11151 -0.00045 0.05708 -0.04337 -0.04580 -0.04052 -0.04183 -0.00841 0.02401 -0.01640 0.01064 0.03442 -0.03582 -0.00063 0.04771 0.01293 0.06107 0.00636 0.03651 0.05106 0.00314 -0.00613 -0.06807 0.01764 0.07146 0.00813 0.17481 0.00805 -0.04065 0.04714 0.03434 -0.00087 0.06850 -0.06761 -0.10562 0.05794 -0.08652 0.00691 0.00617 0.01984 0.09931 0.07044 -0.05534 0.02242 -0.16350 0.04460 0.08686 -0.35669 0.13228 0.04932 -0.06906 -0.28668 -0.00863 0.78266 -0.17941 -0.15270 0.09320 0.32874 -0.16122 -0.08404 -0.27166 0.31283 0.30573 -0.03320 0.30092 -0.17198 -0.65027 0.04145 0.06127 -0.56199 -0.12948 -0.01818 -0.02477 0.02021 0.00055 0.00387 -0.00441 0.00131 0.00136 0.00062 -0.01049 0.00030 -0.00137 -0.00083 -0.00268 0.00011 -0.00011 -0.00008 0.00060 0.00026 0.00024 0.00049 0.00024 0.00016 0.00184 0.00000 -0.00063 0.01422 0.00111 -0.00560 0.00455 0.00719 -0.01552 0.01697 -0.03182 0.05923 -0.00670 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85929 0.95021 0.87901 1.04806 1.17901 1.22388 0.18578 0.35537 0.41719 1.13248 0.85919 0.97527 0.83792 1.25808 1.09208 1.04830 0.41403 0.32721 0.26581 1.13245 0.85924 0.97236 0.83308 1.04137 1.24489 1.11886 0.37029 0.38011 0.27372 1.15937 0.83100 0.84356 0.78230 1.14333 0.89664 1.02984 0.43937 0.14550 0.24223 1.15912 0.83131 0.82730 0.71092 1.17035 1.01022 0.97029 0.50829 0.24394 0.15953 1.17430 0.81405 0.73366 0.58312 0.86214 0.82560 0.93352 0.09247 0.03084 0.21615 1.17421 0.81412 0.72948 0.63765 0.89754 0.86499 0.94457 0.15780 0.09152 0.22077 1.17458 0.81385 0.80940 0.21840 0.88451 0.77119 0.81413 0.06097 0.14490 0.10125 1.17453 0.81407 0.79280 0.22459 0.74638 0.90023 0.84725 0.14687 0.12963 0.02561 1.17431 0.81425 0.74917 0.57659 0.73843 0.95816 0.92857 0.03091 0.12218 0.13782 1.17418 0.81434 0.72688 0.67306 0.91806 0.90106 0.91892 0.19384 0.17009 0.19616 0.51977 0.22795 0.51034 0.22989 0.50954 0.24054 0.50432 0.21696 0.50980 0.22621 0.51654 0.24757 0.51808 0.26077 0.51170 0.27078 0.51316 0.26382 0.51218 0.25382 0.49677 0.18842 0.49204 0.17714 1.5041 -0.3016 4.1275 4.4034 -61.0114 -67.3122 -67.6152 -0.7720 -1.6866 -6.3745 4.3015 -1.9993 -2.3023 -0.7720 -1.6866 -6.3745 19.5615 -0.4807 8.5431 5.7875 -10.0056 -6.8524 -4.4593 -2.6924 19.9963 22.2313 -1256.0293 -807.6140 -268.9236 42.7000 3.6082 34.5004 -34.1430 -12.6044 -9.5304 -406.9512 -270.0780 -204.9046 -21.7022 8.6383 9.1336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328409 0.000000 5.098405 4.553571 0.000000 3.027731 3.345390 4.601017 0.000000 4.339419 2.946167 2.327089 4.618285 0.000000 2.412074 2.506631 3.397542 1.478778 3.286600 0.000000 3.754018 2.935235 2.459575 2.471536 2.467081 1.546254 0.000000 1.389102 1.260321 4.193933 2.470294 3.222106 1.544298 2.559151 0.000000 4.270352 3.364904 1.267871 3.858465 1.383305 2.587140 1.537972 3.173868 0.000000 1.499614 2.763672 6.271735 4.353408 5.106254 3.812312 5.006198 2.460467 5.374899 0.000000 2.427457 4.250626 7.287153 5.186383 6.408571 4.817157 6.176548 3.723979 6.546345 1.524420 0.000000 2.526877 3.286232 3.221838 2.098692 3.635616 1.103848 2.181620 2.161923 2.780056 4.002649 4.745723 0.000000 4.537852 3.986676 2.573264 2.608928 3.335357 2.142636 1.100993 3.480985 2.141219 5.895393 6.949563 2.514194 0.000000 4.102902 2.713119 3.272403 2.760514 2.633231 2.175954 1.106685 2.760690 2.185936 5.167058 6.475579 3.088843 1.796734 0.000000 3.507474 3.298289 5.103187 1.025422 4.815901 2.117979 2.724815 2.768291 4.212023 4.631286 5.597673 2.991934 2.916858 2.589351 0.000000 2.866800 3.814774 5.330674 1.024300 5.382640 2.118957 3.393504 2.799572 4.660872 4.132183 4.693515 2.391724 3.526061 3.744451 1.709812 0.000000 2.119389 2.718936 6.070550 4.986841 4.679951 4.162093 5.119819 2.722042 5.188153 1.104799 2.200513 4.331884 6.100557 5.269355 5.259283 4.931940 0.000000 2.122318 2.692573 6.796763 4.406502 5.437572 4.104169 5.216439 2.707142 5.768505 1.105032 2.202627 4.542100 6.117291 5.154557 4.442007 4.222895 1.790347 0.000000 3.400131 4.896594 8.194521 6.182591 7.124299 5.810073 7.106194 4.588854 7.414773 2.163783 1.105192 5.800334 7.936067 7.319570 6.502752 5.707163 2.548009 2.555062 0.000000 2.687670 4.667111 7.673419 4.938960 6.970573 4.882021 6.350117 3.999904 6.938903 2.179736 1.103379 4.818896 7.008145 6.645866 5.339335 4.271705 3.115534 2.550213 1.789961 0.000000 2.676851 4.676587 7.027948 5.452625 6.389499 4.920231 6.260805 4.001753 6.454856 2.177844 1.103179 4.609574 6.982514 6.726216 6.027060 4.963478 2.549718 3.115576 1.790235 1.789843 0.000000 3.947509 2.146601 3.236973 4.422179 1.023457 3.202582 2.609905 2.763586 2.096893 4.535740 5.948296 3.779780 3.633224 2.450622 4.464437 5.161697 4.113798 4.707604 6.591007 6.511983 6.089939 0.000000 5.029382 3.753464 2.562134 5.575855 1.019742 4.191503 3.407081 4.056207 2.074708 5.670703 6.909963 4.380214 4.175945 3.626475 5.822617 6.299235 5.086330 6.086924 7.560501 7.574979 6.790131 1.773553 0.000000 1.7309454 0.5725238 0.5067582 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= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3853 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.87D-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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -569.996608537454 -570.088994736532 -0.092386199078 -570.155089960962 -0.066095224430 -569.687222546095 0.467867414866 -570.281935820500 -0.594713274405 -570.315096059049 -0.033160238549 -570.317050181160 -0.001954122111 -570.317216195747 -0.000166014588 -570.317232743852 -0.000016548104 -570.317236024555 -0.000003280703 -570.317182532575 0.000053491980 -570.317182666189 -0.000000133615 -570.317182659633 0.000000006557 -570.317182699389 -0.000000039756 -570.317182709663 -0.000000010275 -570.317182709710 -0.000000000046 -570.317182709730 -0.000000000021 -570.317182709733 -0.000000000002 -570.317182710 18 5.684553071774e+02 -2.659362824745e+03 8.585829046546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. 5.91759365e-01 -1.18663907e-01 1.62389477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007311110 -0.005230515 0.014711017 0.012904712 0.023488382 -0.030087424 0.010952784 -0.029200215 -0.041413771 -0.012605637 0.006776144 0.008224243 -0.002254051 -0.008932575 0.011044145 -0.004382654 0.018565246 -0.004339626 -0.004611808 -0.003972485 0.000950305 -0.016437379 -0.026993786 0.023536751 -0.007356954 0.019773556 0.028871137 0.030091309 -0.008574336 -0.010873340 -0.004828108 -0.004011895 0.006954740 0.000975678 -0.004995784 0.003408749 -0.003828451 0.005804404 0.005184726 0.001599820 0.002319113 -0.003174705 -0.004479492 0.002424389 -0.009382051 0.002744171 0.007827699 0.008067761 -0.001025349 0.002554626 -0.007106124 0.001745104 0.007404467 -0.003131031 0.005616388 -0.000206466 -0.003119628 0.002709124 0.001845310 0.006072642 -0.001826438 -0.005819825 -0.002037820 -0.000614106 0.003569306 0.001223231 0.002222445 -0.004414760 -0.003583927 0.041413771 0.012165205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.335853485684 -570.335873859940 -0.000020374256 -570.335873778768 0.000000081172 -570.335873910507 -0.000000131740 -570.335873935350 -0.000000024842 -570.335873940164 -0.000000004814 -570.335873940362 -0.000000000198 -570.335873940376 -0.000000000014 -570.335873940386 -0.000000000010 -570.335873940 9 5.677079306697e+02 -2.611153284162e+03 8.350041106461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819411 -18.775910 -18.722599 -14.008980 -13.997332 -10.037537 -9.996924 -9.969336 -9.961810 -9.906700 -9.906486 -1.020509 -0.942572 -0.933501 -0.829427 -0.815577 -0.719042 -0.695952 -0.624002 -0.576046 -0.533261 -0.510642 -0.486556 -0.481322 -0.451185 -0.448918 -0.425668 -0.417992 -0.400037 -0.376695 -0.368786 -0.364076 -0.353794 -0.338965 -0.331456 -0.324283 -0.313117 -0.311869 -0.272063 -0.252992 -0.219275 -0.199276 -0.190472 -0.065184 -0.017968 0.036483 0.064180 0.073022 0.083319 0.096481 0.107382 0.118388 0.134911 0.142076 0.148702 0.149568 0.156718 0.161436 0.174279 0.179652 0.189445 0.194423 0.201494 0.225187 0.229143 0.249263 0.257897 0.260233 0.274062 0.282599 0.302055 0.321038 0.331267 0.340290 0.375785 0.378329 0.382524 0.397603 0.418055 0.426442 0.448336 0.456343 0.478915 0.489460 0.499738 0.508019 0.533608 0.544493 0.583287 0.613967 0.662811 0.676176 0.715989 0.728742 0.767592 0.795268 0.818198 0.841432 0.843605 0.852400 0.872070 0.892885 0.923784 0.935213 0.958819 0.972033 1.001911 1.018462 1.048983 1.059928 1.063339 1.073778 1.087601 1.130811 1.157265 1.239715 1.246752 1.263030 1.395414 1.473576 1.647792 1.684508 1.753358 22.363561 22.460230 22.479475 22.588312 22.606582 22.646468 31.452241 31.463400 41.494195 41.539230 41.560737 29.115577 29.117165 29.117892 22.045836 22.049055 15.957005 15.958951 15.959755 15.958864 15.955384 15.956546 2.481644 2.796532 2.503753 1.788450 2.129295 1.581308 1.569293 1.625170 1.600278 1.662788 1.706124 1.327465 1.314500 1.422775 1.283459 1.195515 2.229043 1.555382 1.478990 1.440127 1.389048 1.441436 1.589728 1.443357 1.799076 1.804147 1.711311 2.239937 2.321198 2.014618 1.936764 2.279427 2.291034 2.166868 2.018708 1.559447 1.392933 1.210689 1.185368 1.236196 1.342646 1.487428 1.316743 1.557012 1.267009 1.290681 1.446178 1.173404 1.258738 1.814680 1.648356 1.714955 1.651376 1.876614 1.165847 1.555643 1.500023 1.555364 1.439236 1.520780 1.462951 1.906806 1.869526 2.362755 1.842181 1.788148 1.632178 2.282672 2.406314 2.363909 2.763342 2.094044 2.509340 2.372275 2.753550 2.071622 2.304555 2.241328 2.167124 2.481314 2.297062 2.297752 2.576885 2.554417 2.670001 2.755557 2.811128 2.865046 2.930600 2.757579 2.967271 3.076252 3.108855 3.037139 2.826440 2.721302 2.805844 2.583574 2.730976 2.672773 2.634197 2.903098 2.685091 2.739585 3.047604 2.710983 3.141629 3.355827 3.413769 5.080627 5.125094 5.323981 57.409779 57.400596 57.404312 57.398940 57.383750 57.379979 80.074525 80.072480 105.849750 105.840592 105.845362 5.677079306697D+02 PT4263.200S 2017-06-16T20:52:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.230119 -0.210363 -0.226391 -0.513139 -0.591268 -0.265844 -0.532653 0.206803 0.198059 -0.230377 -0.686595 0.252285 0.259774 0.249924 0.278721 0.263992 0.235886 0.221143 0.217523 0.223019 0.233999 0.314805 0.330815 0.00000 -10.03754 -9.99692 -9.96934 -9.96181 -9.90670 -9.90649 -1.02051 -0.94257 -0.93350 -0.82943 -0.81558 -0.71904 -0.69595 -0.62400 -0.57605 -0.53326 -0.51064 -0.48656 -0.48132 -0.45118 -0.44892 -0.42567 -0.41799 -0.40004 -0.37670 -0.36879 -0.36408 -0.35379 -0.33896 -0.33146 -0.32428 -0.31312 -0.31187 -0.27206 -0.25299 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85925 0.95256 0.89810 0.99199 1.23960 1.18093 0.15859 0.45517 0.39388 1.13251 0.85920 0.97056 0.86509 1.28598 1.03560 1.06169 0.45188 0.38387 0.23952 1.13252 0.85920 0.97398 0.85001 1.02742 1.27254 1.07651 0.36381 0.41481 0.28948 1.15931 0.83115 0.83496 0.76983 1.08440 0.90184 1.08792 0.35692 0.18324 0.33821 1.15916 0.83128 0.82869 0.72364 1.13914 0.98958 1.00809 0.49048 0.20961 0.23097 1.17436 0.81407 0.73225 0.60103 0.87634 0.79329 0.92163 0.09057 0.02688 0.20527 1.17425 0.81417 0.72751 0.64420 0.86582 0.87076 0.95150 0.12333 0.12294 0.20834 1.17472 0.81391 0.81172 0.25857 0.82070 0.71956 0.87404 0.03157 0.17857 0.04689 1.17461 0.81413 0.79142 0.25653 0.74102 0.89355 0.82412 0.15317 0.13075 0.03803 1.17445 0.81422 0.75122 0.60157 0.77810 0.95811 0.83620 0.03317 0.18481 0.09696 1.17421 0.81437 0.72612 0.68304 0.87178 0.93540 0.91488 0.13246 0.22607 0.19163 0.51169 0.21115 0.50606 0.22627 0.50865 0.27278 0.49954 0.22518 0.49872 0.20946 0.51287 0.25607 0.51289 0.25883 0.50676 0.27814 0.50877 0.26307 0.50822 0.25669 0.48001 0.16201 0.49008 0.18417 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 O O O N N C C C C C C H H H H H H H H H H H H -0.262479 -0.285907 -0.260281 -0.547761 -0.610631 -0.235707 -0.502825 0.269755 0.182669 -0.228792 -0.669964 0.277153 0.267662 0.218568 0.275286 0.291822 0.231069 0.228284 0.215097 0.228166 0.235088 0.357974 0.325754 0.00000 1.81838061e+00 6.16984211e-01 -1.24808611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6219 1.5682 -3.1723 5.8210 -67.0632 -61.1400 -75.7180 -4.0165 9.3091 5.6937 0.9105 6.8338 -7.7443 -4.0165 9.3091 5.6937 91.0604 27.9425 -72.1402 17.7276 26.7582 -58.8783 35.5332 21.2747 -41.7191 -15.4371 -2002.2258 -525.5539 -450.4731 -237.7613 239.4919 -115.6047 15.6587 231.0536 15.1646 -453.8488 -462.5922 -204.2512 55.5602 121.4041 -84.0087 0 -570.3358739 6.479E-9 7.691E-6 0.6769558,5.0807269,-5.7576826,-2.98616,6.9210632,4.2330905 C01 [X(C6H12N2O3)] 1.8183806 0.6169842 -1.2480861 @ 0.000017376 -0.000006630 0.000009787 0.000008197 0.000001018 0.000004867 -0.000004325 -0.000002664 0.000002325 0.000002485 -0.000003618 0.000001614 0.000006046 -0.000003570 0.000001325 -0.000015717 -0.000005347 0.000010606 0.000025747 0.000006364 0.000007809 -0.000029175 0.000007570 -0.000011594 0.000001574 -0.000002072 -0.000002423 -0.000002673 -0.000002176 0.000003618 -0.000006389 0.000000609 -0.000012108 0.000010627 -0.000001448 -0.000003227 -0.000001264 0.000000184 0.000005053 -0.000006293 0.000000948 0.000005106 0.000006401 0.000003091 0.000009494 0.000000298 -0.000004378 0.000009049 0.000000468 0.000002180 -0.000009765 -0.000004218 0.000002783 -0.000007719 -0.000002419 -0.000001374 -0.000007429 -0.000000141 -0.000004315 -0.000004322 0.000004049 -0.000003504 -0.000003588 -0.000006326 0.000009874 -0.000003811 -0.000004329 0.000006474 -0.000004668 148.07580000000002 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000090388 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11806.inp" -scrdir="/scratch/" chk=000090388-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000153 0.000045 0.105572 0.035861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.216366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.1053401616 134 312 134 43 43 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 23 23 23 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 0 148.07580000000002 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328409 0.000000 5.098406 4.553572 0.000000 3.027731 3.345390 4.601018 0.000000 4.339419 2.946166 2.327090 4.618285 0.000000 2.412074 2.506631 3.397542 1.478778 3.286599 0.000000 3.754018 2.935236 2.459575 2.471536 2.467081 1.546254 0.000000 1.389102 1.260321 4.193934 2.470294 3.222106 1.544298 2.559151 0.000000 4.270353 3.364905 1.267871 3.858466 1.383306 2.587141 1.537973 3.173868 0.000000 1.499614 2.763672 6.271735 4.353407 5.106253 3.812311 5.006198 2.460467 5.374899 0.000000 2.427456 4.250626 7.287152 5.186382 6.408571 4.817156 6.176548 3.723979 6.546345 1.524420 0.000000 2.526878 3.286233 3.221838 2.098692 3.635616 1.103848 2.181620 2.161923 2.780056 4.002649 4.745722 0.000000 4.537852 3.986676 2.573265 2.608928 3.335357 2.142637 1.100992 3.480986 2.141219 5.895392 6.949563 2.514195 0.000000 4.102902 2.713120 3.272403 2.760515 2.633231 2.175955 1.106686 2.760691 2.185936 5.167058 6.475579 3.088843 1.796734 0.000000 3.507474 3.298290 5.103188 1.025422 4.815902 2.117980 2.724815 2.768292 4.212023 4.631285 5.597673 2.991934 2.916858 2.589352 0.000000 2.866800 3.814774 5.330674 1.024300 5.382640 2.118957 3.393504 2.799572 4.660873 4.132182 4.693514 2.391725 3.526062 3.744451 1.709812 0.000000 2.119388 2.718935 6.070550 4.986841 4.679950 4.162092 5.119819 2.722041 5.188153 1.104799 2.200513 4.331884 6.100557 5.269355 5.259283 4.931940 0.000000 2.122318 2.692573 6.796763 4.406502 5.437571 4.104169 5.216440 2.707142 5.768506 1.105031 2.202627 4.542101 6.117291 5.154558 4.442007 4.222895 1.790346 0.000000 3.400130 4.896593 8.194520 6.182591 7.124298 5.810072 7.106194 4.588853 7.414773 2.163783 1.105192 5.800333 7.936067 7.319570 6.502751 5.707163 2.548009 2.555062 0.000000 2.687670 4.667112 7.673420 4.938959 6.970573 4.882021 6.350117 3.999904 6.938903 2.179737 1.103379 4.818897 7.008146 6.645866 5.339335 4.271704 3.115534 2.550213 1.789962 0.000000 2.676851 4.676587 7.027949 5.452625 6.389499 4.920231 6.260806 4.001753 6.454857 2.177845 1.103179 4.609575 6.982515 6.726216 6.027060 4.963478 2.549718 3.115576 1.790234 1.789843 0.000000 3.947509 2.146601 3.236973 4.422179 1.023456 3.202581 2.609905 2.763586 2.096894 4.535739 5.948296 3.779780 3.633224 2.450622 4.464438 5.161697 4.113798 4.707605 6.591007 6.511983 6.089940 0.000000 5.029382 3.753464 2.562134 5.575855 1.019742 4.191503 3.407081 4.056207 2.074708 5.670702 6.909962 4.380214 4.175945 3.626475 5.822617 6.299235 5.086329 6.086924 7.560500 7.574979 6.790131 1.773553 0.000000 C6H12N2O3 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 0 148.07580000000002 AuxInfo=1/0/N:11,10,7,6,9,8,4,5,3,2,1/CRV:5.3,6.3,9.1,10.1/rA:23OO1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s3s5s7;s1;s10;s6;s7;s7;s4;s4;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7309452 0.5725237 0.5067582 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= 4095 NPrTT= 20770 LenC2= 3853 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.87D-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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.020875808508 -570.027701655728 -0.006825847220 -569.974875305246 0.052826350482 -569.932888306725 0.041986998521 -570.317243974642 -0.384355667917 -570.329675498762 -0.012431524120 -570.334112275936 -0.004436777174 -570.335797846291 -0.001685570355 -570.335857673684 -0.000059827393 -570.335860636317 -0.000002962633 -570.335892056985 -0.000031420668 -570.335892143018 -0.000000086033 -570.335892145958 -0.000000002940 -570.335892204424 -0.000000058466 -570.335892213705 -0.000000009281 -570.335892214098 -0.000000000393 -570.335892214107 -0.000000000009 -570.335892214119 -0.000000000013 -570.335892214114 0.000000000005 -570.335892214 19 5.677078822101e+02 -2.611153107603e+03 8.350039930173e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.13D+02 5.23D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 3.18D+01 1.50D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 9.67D-02 8.02D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 4.91D-05 8.53D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 4.03D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 2.35D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.119 2.331 89.670 -1.300 -4.548 76.607 141.716 4.690 149.217 -8.745 -24.112 155.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.500S 2017-06-16T20:55:46.000+02:00 -18.81943 -18.77591 -18.72260 -14.00898 -13.99733 -10.03754 -9.99692 -9.96934 -9.96181 -9.90671 -9.90649 -1.02051 -0.94258 -0.93350 -0.82943 -0.81558 -0.71904 -0.69595 -0.62400 -0.57605 -0.53326 -0.51064 -0.48656 -0.48132 -0.45119 -0.44892 -0.42567 -0.41799 -0.40004 -0.37670 -0.36879 -0.36408 -0.35380 -0.33896 -0.33146 -0.32428 -0.31312 -0.31187 -0.27207 -0.25300 -0.21927 -0.19927 -0.19047 -0.06518 -0.01797 0.03647 0.06418 0.07301 0.08331 0.09648 0.10738 0.11839 0.13491 0.14207 0.14870 0.14956 0.15671 0.16143 0.17428 0.17965 0.18944 0.19442 0.20149 0.22518 0.22907 0.24917 0.25789 0.26023 0.27405 0.28259 0.30205 0.32107 0.33128 0.34028 0.37578 0.37833 0.38251 0.39762 0.41802 0.42644 0.44833 0.45634 0.47889 0.48945 0.49974 0.50801 0.53356 0.54447 0.58329 0.61397 0.66280 0.67619 0.71600 0.72874 0.76755 0.79528 0.81818 0.84145 0.84359 0.85238 0.87207 0.89288 0.92378 0.93522 0.95881 0.97203 1.00191 1.01847 1.04898 1.05992 1.06334 1.07377 1.08761 1.13080 1.15726 1.23972 1.24672 1.26303 1.39542 1.47357 1.64776 1.68448 1.75334 22.36356 22.46023 22.47947 22.58831 22.60658 22.64646 31.45224 31.46340 41.49418 41.53922 41.56074 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 O O O N N C C C C C C H H H H H H H H H H H H -0.262406 -0.285851 -0.260280 -0.547729 -0.610650 -0.235674 -0.503090 0.269582 0.182777 -0.228723 -0.669978 0.277155 0.267712 0.218639 0.275287 0.291808 0.231076 0.228269 0.215094 0.228174 0.235086 0.357971 0.325752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.262406 -0.285851 -0.260280 0.019366 0.073073 0.041481 -0.016740 0.269582 0.182777 0.230622 0.008376 0.00000 -2.10525963e+00 -1.06135929e-01 8.95335611e-01 1.02118599e+02 2.33082050e+00 8.96695698e+01 -1.29969906e+00 -4.54812733e+00 7.66066105e+01 -8.4255 -4.1868 -2.1816 -0.0009 -0.0003 0.0008 24.0354 46.5430 62.7042 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 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 23.8294 46.5377 62.6979 104.0256 110.3743 134.5303 165.8778 234.4810 260.9611 272.0276 285.7701 332.1290 358.1372 408.5696 445.9809 542.4058 575.2374 594.0091 612.7957 651.7009 702.4280 738.1383 797.9974 799.7989 852.9049 873.6837 951.0713 995.5592 1023.2685 1083.5142 1098.6792 1112.8832 1134.4261 1137.2584 1140.0943 1208.2591 1248.6557 1300.3059 1317.1770 1353.9195 1355.3412 1363.0946 1402.3158 1452.0756 1463.7019 1473.5081 1485.9584 1585.3774 1615.1530 1633.1465 1643.6706 2997.6917 3009.5796 3012.0404 3050.8040 3071.2290 3094.3210 3109.5473 3109.9655 3457.3109 3468.6858 3592.1732 3641.0134 4.1390 3.6081 4.6342 3.9003 2.9337 2.9685 4.8461 1.3929 4.3526 1.9814 1.4167 4.2265 3.1671 2.8090 2.5722 2.6784 1.5156 1.3874 3.3505 1.2139 2.9422 5.9123 1.1770 3.0172 4.7861 3.4545 1.8751 2.4245 2.3879 1.8612 2.7741 2.2914 1.5178 1.7115 2.1695 1.4575 1.1369 1.3958 1.6639 1.3721 1.9420 1.7140 1.2621 1.0987 1.0399 1.0626 1.0686 2.1907 2.4848 1.1010 4.2645 1.0359 1.0648 1.0582 1.0845 1.1067 1.0985 1.1026 1.0983 1.0445 1.0476 1.0989 1.1025 0.0014 0.0046 0.0107 0.0249 0.0211 0.0317 0.0786 0.0451 0.1746 0.0864 0.0682 0.2747 0.2393 0.2763 0.3014 0.4643 0.2955 0.2884 0.7413 0.3038 0.8553 1.8979 0.4416 1.1371 2.0513 1.5536 0.9993 1.4158 1.4731 1.2874 1.9730 1.6721 1.1509 1.3042 1.6615 1.2536 1.0444 1.3904 1.7008 1.4819 2.1018 1.8763 1.4623 1.3649 1.3127 1.3593 1.3902 3.2442 3.8191 1.7302 6.7881 5.4847 5.6826 5.6563 5.9470 6.1503 6.1972 6.2817 6.2589 7.3557 7.4267 8.3544 8.6116 1.8256 3.9512 2.4339 2.4173 4.9097 0.8058 6.3094 1.2548 7.5968 12.9174 54.0205 15.4227 4.7394 4.7018 11.4368 33.9831 155.9252 218.3790 49.2710 232.4393 4.2276 18.1625 4.0128 1.4832 13.5438 4.9461 1.0392 7.3161 71.8979 60.1427 7.0496 11.6351 29.0845 91.4336 216.8334 40.8000 0.2640 9.5135 18.6198 9.7033 46.1026 39.1401 22.0504 22.1409 12.7813 4.8399 15.1179 203.2949 62.2778 35.2108 331.5002 19.1818 13.0931 17.9519 10.1082 7.6355 27.3751 39.9307 6.6634 3.6736 65.3004 4.4090 59.1384 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.02 -0.01 0.01 -0.13 -0.10 0.19 0.08 0.12 -0.07 -0.06 -0.14 0.07 0.01 0.01 -0.02 -0.07 -0.06 -0.02 0.00 0.01 -0.01 -0.08 -0.06 0.08 0.03 0.05 -0.04 -0.01 0.00 -0.14 0.22 0.17 0.03 -0.12 -0.06 -0.05 0.04 0.03 -0.07 0.01 0.01 -0.09 -0.01 -0.15 -0.09 -0.13 -0.16 -0.11 -0.04 -0.20 0.11 -0.14 0.08 -0.14 0.23 0.18 -0.07 0.24 0.37 -0.29 0.36 0.09 -0.01 -0.02 -0.06 0.14 0.03 0.03 -0.06 0.08 0.08 -0.01 -0.02 0.00 0.22 0.06 0.10 0.01 -0.01 -0.05 -0.13 -0.05 -0.19 0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.02 0.04 0.00 -0.02 -0.07 0.12 0.13 0.02 -0.14 -0.05 -0.01 -0.06 -0.01 -0.01 -0.01 0.01 -0.01 -0.05 -0.01 0.04 0.03 -0.06 0.00 -0.02 -0.04 -0.03 0.15 0.40 -0.21 0.34 0.03 0.01 -0.09 0.00 -0.01 -0.16 -0.33 0.15 -0.37 0.05 -0.18 -0.08 -0.23 -0.09 -0.03 -0.19 -0.07 0.14 0.09 0.05 -0.20 -0.13 -0.13 0.02 -0.08 -0.02 -0.03 -0.04 0.25 0.02 0.16 0.00 -0.04 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