Gaussian 09 GINC-KIMIK2071 CBGUSER 000277527 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.07300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11952.inp" -scrdir="/scratch/" chk=000277527.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 3 8 9 16 9 17 18 6 7 10 11 8 12 13 8 14 15 1.2091 1.3834 1.2857 1.4398 1.0287 1.4247 1.0161 1.0088 1.5522 1.5535 1.0951 1.0951 1.5165 1.0983 1.0984 1.519 1.0964 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 9 9 9 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 8 8 14 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 16 16 17 18 18 7 10 11 10 11 11 8 12 13 12 13 13 8 14 15 14 15 15 6 7 7 3 4 4 120.0248 115.0273 119.4972 118.0972 114.6153 120.2398 112.7435 90.0433 114.5091 114.5034 114.4451 114.4528 108.2267 88.6816 115.4626 115.4952 114.3769 114.3725 107.7713 88.5461 114.7625 114.6956 114.9288 114.7567 108.3234 127.8549 139.4162 92.7288 126.542 121.3741 112.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 2 2 16 16 17 17 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 12 12 13 13 5 5 14 14 15 15 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 16 6 7 1 4 1 4 1 3 1 3 8 12 13 8 12 13 8 12 13 8 14 15 8 14 15 8 14 15 2 7 2 7 2 7 2 6 2 6 2 6 165.896 16.4329 176.2934 -3.6099 1.802 -177.4987 151.715 -27.5857 12.1534 -168.5047 151.5569 -29.1012 0.1134 -116.3933 116.6221 117.1877 0.681 -126.3035 -116.9682 126.5251 -0.4595 -0.1132 -117.0248 116.5919 -117.2445 125.844 -0.5393 117.0133 0.1018 -126.2815 179.9468 -0.1161 -62.5565 117.3805 62.4147 -117.6483 -179.9604 0.116 -63.2011 116.8754 63.3906 -116.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 108 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= 2628 NPrTT= 13419 LenC2= 2476 LenP2D= 8900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.11D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00059 0.00954 0.01233 0.01344 0.01561 0.01628 0.02712 0.04155 0.04952 0.04987 0.05063 0.05078 0.05405 0.05936 0.06009 0.06401 0.07344 0.07569 0.07694 0.08825 0.15742 0.16050 0.16660 0.21705 0.22138 0.24050 0.25190 0.26080 0.26305 0.26827 0.27807 0.29884 0.31062 0.33892 0.33906 0.34147 0.34197 0.34316 0.34690 0.40158 0.42967 0.44119 0.46339 0.47025 0.49916 0.73173 0.89827 RFO step: Lambda=-3.24602607D-08. 1 2 3 0.00280419 0.00000510 0.00000000 0.00000481 0.00000232 0.00000232 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.37391 2.62839 2.45964 2.67343 1.94461 2.64528 1.92100 1.92343 2.98159 2.98055 2.08087 2.08098 2.88207 2.08652 2.08630 2.91726 2.09177 2.09196 2.04564 2.09024 2.09754 2.09540 2.03025 2.17528 2.07765 1.58050 1.99597 1.99322 1.99070 1.98814 1.90153 1.53782 2.00970 2.01212 1.99993 2.00181 1.88808 1.52682 2.00489 2.00247 2.01264 2.01023 1.89058 2.25639 2.38878 1.63800 2.17843 2.14245 1.96230 3.13976 -0.00340 -3.14019 -0.00269 -0.00301 3.13864 3.14016 -0.00138 -0.00180 3.13974 3.13992 -0.00173 0.00644 -2.02488 2.04034 2.04616 0.01485 -2.20312 -2.02977 2.22211 0.00413 -0.00636 -2.04546 2.02960 -2.05074 2.19335 -0.01477 2.03433 -0.00477 -2.21290 3.13220 -0.00659 -1.11064 2.03375 1.08878 -2.05001 -3.13183 0.00659 -1.09996 2.03846 1.12265 -2.02211 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00013 0.00000 0.00010 0.00003 -0.00010 0.00001 -0.00001 -0.00003 -0.00004 0.00004 -0.00002 0.00004 -0.00005 0.00006 0.00010 0.00005 -0.00002 0.00010 0.00003 -0.00005 0.00001 -0.00017 0.00027 -0.00015 0.00004 -0.00056 0.00058 -0.00053 0.00053 -0.00003 0.00001 0.00052 -0.00051 0.00047 -0.00050 0.00001 0.00000 -0.00041 0.00049 -0.00064 0.00061 -0.00003 -0.00001 0.00004 -0.00003 -0.00009 -0.00005 0.00014 -0.00077 0.00161 -0.00028 0.00057 -0.00163 -0.00136 -0.00401 -0.00373 -0.00040 -0.00066 -0.00348 -0.00375 -0.00223 -0.00287 -0.00289 -0.00294 -0.00358 -0.00360 -0.00298 -0.00361 -0.00364 0.00220 0.00300 0.00297 0.00294 0.00374 0.00371 0.00299 0.00379 0.00376 0.00287 0.00228 0.00355 0.00296 0.00353 0.00294 -0.00295 -0.00228 -0.00353 -0.00286 -0.00360 -0.00294 0.00003 -0.00001 -0.00002 -0.00010 0.00000 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00008 -0.00006 0.00003 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00009 0.00007 -0.00005 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00007 -0.00006 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 0.00011 0.00022 -0.00008 0.00003 0.00102 0.00099 0.00091 0.00088 0.00069 0.00072 0.00057 0.00059 -0.00044 -0.00045 -0.00047 -0.00052 -0.00053 -0.00055 -0.00054 -0.00055 -0.00057 0.00044 0.00053 0.00051 0.00055 0.00064 0.00062 0.00054 0.00063 0.00061 0.00053 0.00045 0.00054 0.00047 0.00055 0.00048 -0.00054 -0.00045 -0.00064 -0.00056 -0.00062 -0.00054 0.00000 -0.00014 -0.00002 -0.00001 0.00002 -0.00017 0.00000 -0.00001 -0.00004 -0.00005 0.00005 -0.00003 0.00004 -0.00006 0.00006 0.00011 0.00006 -0.00004 0.00002 -0.00002 -0.00001 0.00004 -0.00021 0.00031 -0.00010 0.00005 -0.00065 0.00065 -0.00059 0.00059 -0.00004 0.00002 0.00053 -0.00053 0.00048 -0.00053 0.00002 -0.00001 -0.00049 0.00055 -0.00071 0.00066 -0.00001 0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00006 -0.00066 0.00183 -0.00036 0.00060 -0.00061 -0.00037 -0.00311 -0.00286 0.00030 0.00006 -0.00291 -0.00315 -0.00267 -0.00332 -0.00336 -0.00346 -0.00411 -0.00415 -0.00352 -0.00417 -0.00421 0.00264 0.00352 0.00348 0.00349 0.00437 0.00433 0.00353 0.00442 0.00437 0.00339 0.00274 0.00409 0.00343 0.00408 0.00342 -0.00348 -0.00274 -0.00417 -0.00342 -0.00422 -0.00348 2.37392 2.62824 2.45962 2.67343 1.94463 2.64511 1.92100 1.92342 2.98155 2.98050 2.08092 2.08095 2.88211 2.08646 2.08636 2.91738 2.09183 2.09192 2.04567 2.09021 2.09753 2.09544 2.03005 2.17559 2.07754 1.58055 1.99531 1.99387 1.99011 1.98874 1.90150 1.53783 2.01023 2.01160 2.00040 2.00128 1.88810 1.52681 2.00440 2.00302 2.01193 2.01089 1.89057 2.25640 2.38881 1.63797 2.17838 2.14244 1.96236 3.13910 -0.00157 -3.14055 -0.00209 -0.00362 3.13827 3.13706 -0.00423 -0.00150 3.13980 3.13701 -0.00488 0.00376 -2.02819 2.03698 2.04270 0.01074 -2.20727 -2.03328 2.21794 -0.00007 -0.00372 -2.04194 2.03308 -2.04725 2.19772 -0.01044 2.03786 -0.00036 -2.20852 3.13560 -0.00385 -1.10655 2.03718 1.09286 -2.04659 -3.13531 0.00386 -1.10413 2.03504 1.11843 -2.02559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.009512 0.002804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.475297e-08 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 3 8 9 16 9 17 18 6 7 10 11 8 12 13 8 14 15 1.2562 1.3909 1.3016 1.4147 1.029 1.3998 1.0166 1.0178 1.5778 1.5772 1.1011 1.1012 1.5251 1.1041 1.104 1.5437 1.1069 1.107 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 2 2 9 9 9 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 8 8 14 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 16 16 17 18 18 7 10 11 10 11 11 8 12 13 12 13 13 8 14 15 14 15 15 6 7 7 3 4 4 117.2068 119.7617 120.1804 120.0579 116.325 124.6345 119.0405 90.5562 114.3606 114.203 114.0587 113.9122 108.9498 88.1105 115.1473 115.2863 114.5873 114.695 108.1787 87.4801 114.872 114.7332 115.3155 115.1775 108.3223 129.2819 136.8671 93.8507 124.815 122.7536 112.4315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 3 3 2 2 16 16 17 17 18 18 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 12 12 13 13 5 5 14 14 15 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 3 3 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 16 6 7 1 4 1 4 1 3 1 3 8 12 13 8 12 13 8 12 13 8 14 15 8 14 15 8 14 15 2 7 2 7 2 7 2 6 2 6 2 179.8953 -0.195 -179.9199 -0.1541 -0.1722 179.8309 179.918 -0.0789 -0.1029 179.894 179.9041 -0.099 0.3687 -116.0168 116.9026 117.2365 0.851 -126.2296 -116.297 127.3175 0.2369 -0.3644 -117.1962 116.2877 -117.4985 125.6697 -0.8464 116.5583 -0.2735 -126.7896 179.462 -0.3775 -63.6351 116.5253 62.3827 -117.4568 -179.4405 0.3778 -63.0231 116.7952 64.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.07300000000001 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.759633 0.000000 2.368113 1.383392 0.000000 2.298970 3.630096 2.375930 0.000000 6.155827 3.426487 4.348270 6.680357 0.000000 5.119400 2.519034 3.766944 6.110175 1.552228 0.000000 5.245727 2.631817 3.139220 5.358732 1.553469 2.196889 0.000000 4.027507 1.285661 2.312273 4.674605 2.144948 1.516480 1.518973 0.000000 1.209071 2.381624 1.439816 1.424706 5.674940 4.894037 4.540200 3.564487 0.000000 6.923552 4.164810 5.041647 7.375646 1.095067 2.240281 2.240621 2.925572 6.408763 0.000000 6.780529 4.162473 5.066062 7.323650 1.095085 2.240226 2.240728 2.923783 6.337142 1.774413 0.000000 5.404289 2.950603 4.222091 6.529941 2.254264 1.098345 2.978142 2.209298 5.273888 2.478738 3.048947 0.000000 5.222142 2.949819 4.254051 6.474070 2.254705 1.098412 2.980275 2.209298 5.189341 3.048355 2.479224 1.774632 0.000000 5.431055 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|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 1.13245 0.85924 0.97592 0.82049 1.28075 1.08528 1.04705 0.41293 0.22300 0.36396 1.15984 0.83017 0.90180 0.73627 0.92443 1.08711 0.88360 -0.04903 0.16731 0.25200 1.15924 0.83110 0.83482 0.72658 0.92762 0.94005 1.20850 0.14171 0.14963 0.48992 1.15920 0.83123 0.83101 0.74097 0.96375 0.99521 1.16410 0.21995 0.21858 0.50617 1.17427 0.81431 0.72883 0.60056 0.88402 0.83897 0.94035 0.11225 0.07778 0.24477 1.17428 0.81420 0.73257 0.62363 0.83527 0.90012 0.94114 0.09648 0.11657 0.26574 1.17427 0.81422 0.73000 0.62435 0.84678 0.90241 0.93337 0.12404 0.13838 0.25867 1.17441 0.81416 0.76620 0.36815 0.88557 0.88764 0.78705 -0.00978 0.12385 0.20374 1.17450 0.81450 0.79974 0.12770 0.84976 0.86487 0.77931 0.12511 0.05927 0.15454 0.51785 0.24967 0.51780 0.24954 0.51239 0.24167 0.51230 0.24154 0.51335 0.24278 0.51295 0.24383 0.49553 0.21961 0.49347 0.18052 0.50280 0.20557 1.6989 5.0208 0.9527 5.3854 -43.9771 -53.1785 -54.0328 -10.0134 -4.1289 0.6421 6.4190 -2.7824 -3.6366 -10.0134 -4.1289 0.6421 -44.4005 -5.1803 4.9662 -1.2443 20.2675 15.6078 2.5042 -6.6403 6.3365 -3.5271 -1608.4809 -284.8051 -79.5499 -83.3742 -69.6540 -19.3823 2.8013 -32.8462 -2.9553 -362.5969 -321.7847 -60.0114 13.3257 -25.7247 7.5532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.827847 0.000000 2.368298 1.390882 0.000000 2.332460 3.636271 2.339286 0.000000 6.282195 3.457760 4.316892 6.585509 0.000000 5.290764 2.556130 3.777887 6.114243 1.577787 0.000000 5.293800 2.647636 3.069460 5.193496 1.577240 2.241743 0.000000 4.124339 1.301586 2.298712 4.635735 2.157950 1.525128 1.543750 0.000000 1.256221 2.426830 1.414720 1.399822 5.689798 4.978433 4.484074 3.594180 0.000000 6.989748 4.201115 5.026078 7.250312 1.101148 2.266098 2.261921 2.942181 6.391245 0.000000 6.969776 4.187441 5.011396 7.234121 1.101207 2.264220 2.260171 2.933458 6.373665 1.792411 0.000000 5.528590 3.002166 4.273628 6.552132 2.277966 1.104138 3.020329 2.224062 5.357943 2.501234 3.076888 0.000000 5.517126 2.997146 4.271266 6.549500 2.279553 1.104023 3.028456 2.225265 5.351842 3.074762 2.500833 1.788462 0.000000 5.531058 3.128570 3.260367 5.149431 2.276304 3.030154 1.106919 2.251625 4.618245 3.066882 2.489166 3.965177 3.548423 0.000000 5.542215 3.132349 3.270557 5.162566 2.274692 3.021795 1.107016 2.250046 4.630078 2.489360 3.069323 3.526070 3.964982 1.794764 0.000000 3.271486 2.105363 1.029042 2.497059 4.188965 4.037591 2.719657 2.517606 2.125727 4.849746 4.838326 4.632103 4.634786 2.727701 2.739058 0.000000 2.534446 4.467070 3.261494 1.016551 7.557314 6.997573 6.194278 5.554438 2.062756 8.224385 8.206444 7.386087 7.381326 6.150592 6.164621 3.510400 0.000000 3.263701 3.951079 2.561648 1.017834 6.473789 6.248989 4.974139 4.726564 2.148257 7.099274 7.086114 6.760897 6.762376 4.813882 4.826325 2.287563 1.753250 0.000000 4.9950789 0.7174389 0.6349915 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= 107 107 107 107 107 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 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 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= 2628 NPrTT= 13419 LenC2= 2479 LenP2D= 8897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.22D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.567707207484 -434.460677320117 0.107029887367 -434.730780876046 -0.270103555929 -434.769388398153 -0.038607522107 -434.797223707449 -0.027835309296 -434.802443494824 -0.005219787375 -434.802774633256 -0.000331138432 -434.802816943920 -0.000042310664 -434.802819835734 -0.000002891814 -434.802810456713 0.000009379021 -434.802810378188 0.000000078526 -434.802810535762 -0.000000157574 -434.802810550848 -0.000000015086 -434.802810557990 -0.000000007142 -434.802810558380 -0.000000000390 -434.802810558397 -0.000000000017 -434.802810558400 -0.000000000003 -434.802810558 17 4.332037586437e+02 -1.872435724557e+03 5.759835990293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18325441. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68411283e-01 1.97534540e+00 3.74808983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009255266 -0.062630188 -0.011354061 -0.006346606 -0.010258361 0.006223617 -0.012104665 -0.002101050 -0.011686748 0.006883284 -0.005623094 0.004540384 0.009151045 0.001846632 -0.000322179 -0.001107278 -0.012428537 -0.000988884 -0.002616056 0.013835008 0.001054803 0.006982463 -0.005930846 -0.000108029 0.003492040 0.066656740 0.012314770 0.001960234 0.000912364 0.003499670 0.001840856 0.000466430 -0.003648268 0.000265335 -0.002048674 0.003190629 0.000629511 -0.002683388 -0.002820169 -0.000977065 0.004522026 -0.005186151 -0.000619050 0.005016001 0.004364320 -0.001857571 0.003466187 0.002065812 -0.002852582 -0.004919897 -0.005771402 0.006531371 0.011902646 0.004631884 0.066656740 0.013804584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.811622176647 -434.811658499741 -0.000036323094 -434.811658553661 -0.000000053920 -434.811658545828 0.000000007833 -434.811658567094 -0.000000021266 -434.811658567236 -0.000000000142 -434.811658567281 -0.000000000045 -434.811658567281 -0.000000000001 -434.811658567279 0.000000000002 -434.811658567 9 4.328315314492e+02 -1.867129589143e+03 5.735699394639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18325534. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -18.721594 -14.053793 -14.033167 -14.018058 -10.025819 -9.940979 -9.916298 -9.908903 -9.904593 -0.962142 -0.912381 -0.830585 -0.786762 -0.734267 -0.617225 -0.585480 -0.551854 -0.527378 -0.505290 -0.469348 -0.448796 -0.438211 -0.388770 -0.359574 -0.358107 -0.342602 -0.331271 -0.311546 -0.299088 -0.297098 -0.224066 -0.222466 -0.204360 -0.197817 -0.041318 0.020208 0.022770 0.057935 0.073638 0.091472 0.096566 0.118446 0.137613 0.141789 0.147476 0.160229 0.169481 0.186138 0.208611 0.209423 0.249504 0.257734 0.261525 0.266672 0.286572 0.293194 0.295042 0.317167 0.338949 0.352796 0.358249 0.377793 0.392773 0.413815 0.433891 0.456525 0.459570 0.473930 0.506639 0.513365 0.522357 0.562584 0.566041 0.602206 0.636970 0.671550 0.677603 0.767921 0.791486 0.805156 0.832420 0.864222 0.906632 0.920738 0.930843 0.953761 0.966525 1.007068 1.044043 1.071518 1.077842 1.119164 1.250233 1.251055 1.283297 1.321170 1.368465 1.489772 1.658743 22.351597 22.439749 22.547945 22.590112 22.673909 31.426070 31.443417 31.514168 41.550156 29.117841 22.046216 22.046770 22.046750 15.961411 15.955666 15.957391 15.958776 15.957133 2.236678 2.302557 2.107920 1.637411 1.852823 1.396495 1.667821 1.711901 1.503924 1.509238 1.211713 1.631472 0.879387 1.354317 1.503722 0.997026 2.302871 1.257790 1.501074 1.399068 1.350307 1.889986 1.979457 2.395326 1.787528 1.803672 1.387566 2.347558 1.299241 1.395856 1.331088 1.230312 1.314390 1.607431 1.317441 1.863119 1.640830 1.783906 1.489775 1.543582 1.236196 1.034093 1.114933 1.184517 1.523539 1.365868 1.474021 1.215836 2.327208 1.083159 2.016119 1.273034 1.878778 2.186292 3.042351 2.491959 2.096129 2.528622 2.036865 1.364891 2.693036 2.716169 1.840639 3.197348 2.307720 1.988894 2.321607 1.866574 2.926001 2.655614 2.811743 2.870028 2.727144 2.861995 3.050060 2.969146 3.060655 2.957528 2.783171 2.502084 2.552201 2.576932 2.597402 2.693757 2.720962 3.534409 3.362684 3.437996 3.548617 5.075844 57.397686 57.425058 57.402002 57.400937 57.362898 80.083642 80.078480 80.053174 105.847681 4.328315314492D+02 PT858S 2018-03-20T13:03:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.201081 0.106505 -0.409160 -0.630174 -0.416116 -0.500004 -0.546494 -0.000993 0.250694 0.232484 0.232657 0.245939 0.246153 0.243871 0.243227 0.284855 0.326008 0.291627 0.00000 -9.94098 -9.91630 -9.90890 -9.90459 -0.96214 -0.91238 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|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 1.13253 0.85919 0.97705 0.83992 1.26474 1.05093 1.06543 0.42486 0.24493 0.39239 1.15992 0.83010 0.90598 0.76133 0.91275 1.07617 0.87724 -0.04175 0.17041 0.25067 1.15916 0.83120 0.83013 0.70029 0.93862 0.93652 1.22181 0.13804 0.15331 0.49890 1.15909 0.83139 0.82009 0.72074 0.97550 0.95665 1.21834 0.23449 0.16351 0.57282 1.17433 0.81431 0.72799 0.62001 0.87344 0.82836 0.93705 0.11437 0.08498 0.23856 1.17431 0.81422 0.73127 0.63661 0.82881 0.89188 0.93838 0.10525 0.11253 0.25942 1.17432 0.81424 0.72778 0.64267 0.84139 0.89098 0.92484 0.13604 0.13701 0.25060 1.17446 0.81416 0.76666 0.38453 0.87852 0.87174 0.78685 -0.02456 0.11038 0.21296 1.17452 0.81458 0.79882 0.10158 0.84411 0.86416 0.77748 0.13263 0.04662 0.15176 0.51513 0.25516 0.51505 0.25563 0.50984 0.24666 0.50991 0.24607 0.50930 0.25279 0.50917 0.25321 0.49689 0.22297 0.48751 0.16903 0.49475 0.20764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.251975 0.097181 -0.407989 -0.652603 -0.413391 -0.492702 -0.539865 0.024301 0.293745 0.229712 0.229319 0.243498 0.244016 0.237911 0.237620 0.280147 0.343457 0.297616 0.00000 8.75713261e-01 2.34933423e+00 4.07549794e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2258 5.9714 0.1036 6.3736 -46.4375 -52.2710 -54.1771 -13.1269 -0.0357 -0.2626 4.5244 -1.3091 -3.2153 -13.1269 -0.0357 -0.2626 -30.3556 5.7108 2.1345 -3.2665 30.5558 0.3486 3.7555 -5.2988 0.8330 0.7181 -1649.0577 -291.2637 -72.5607 -117.7115 -11.4252 -39.6536 -1.5063 -14.5485 -0.4168 -355.9585 -322.1148 -61.5176 -2.8820 -5.4171 8.0992 0 -434.8116586 4.293E-9 2.508E-5 3.3637655,-0.9732949,-2.3904706,-9.7594971,-0.026508,-0.195251 C01 [X(C5H9N3O1)] 0.8757133 2.3493342 0.040755 @ 0.000004450 -0.000002480 -0.000012124 -0.000034105 0.000037201 -0.000014429 0.000009357 -0.000048489 0.000034848 0.000079372 -0.000036125 -0.000035946 -0.000025923 -0.000005034 -0.000034982 0.000020016 0.000002144 -0.000009425 0.000037110 0.000016868 0.000053108 -0.000028720 -0.000023865 0.000010205 -0.000054080 0.000055540 0.000026092 -0.000002530 -0.000002446 0.000009007 0.000006796 0.000003678 0.000006583 -0.000002108 0.000007587 0.000002801 -0.000001421 -0.000000066 -0.000001239 -0.000005902 -0.000008607 -0.000017929 0.000001159 0.000009315 -0.000014523 0.000013558 0.000003696 -0.000021762 0.000016467 -0.000008640 0.000016207 -0.000033494 -0.000000276 0.000003508 118.07300000000001 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000277527 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12720.inp" -scrdir="/scratch/" chk=000277527-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 000277527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000075 0.000025 0.026376 0.010159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.637728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.9164839949 108 252 108 34 34 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 0 118.07300000000001 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.827846 0.000000 2.368298 1.390882 0.000000 2.332460 3.636270 2.339285 0.000000 6.282195 3.457760 4.316891 6.585508 0.000000 5.290764 2.556131 3.777887 6.114242 1.577787 0.000000 5.293800 2.647636 3.069460 5.193495 1.577240 2.241744 0.000000 4.124339 1.301587 2.298712 4.635734 2.157949 1.525129 1.543749 0.000000 1.256221 2.426830 1.414721 1.399822 5.689798 4.978433 4.484074 3.594180 0.000000 6.989748 4.201116 5.026078 7.250311 1.101149 2.266099 2.261921 2.942181 6.391246 0.000000 6.969776 4.187441 5.011395 7.234120 1.101206 2.264219 2.260171 2.933458 6.373665 1.792411 0.000000 5.528590 3.002167 4.273628 6.552131 2.277966 1.104137 3.020329 2.224062 5.357944 2.501234 3.076887 0.000000 5.517125 2.997146 4.271265 6.549499 2.279553 1.104022 3.028456 2.225265 5.351842 3.074763 2.500833 1.788462 0.000000 5.531057 3.128570 3.260367 5.149431 2.276304 3.030154 1.106919 2.251625 4.618245 3.066882 2.489166 3.965176 3.548422 0.000000 5.542214 3.132349 3.270556 5.162565 2.274691 3.021795 1.107015 2.250046 4.630077 2.489361 3.069322 3.526069 3.964981 1.794764 0.000000 3.271486 2.105363 1.029042 2.497058 4.188965 4.037592 2.719657 2.517606 2.125727 4.849746 4.838326 4.632103 4.634786 2.727701 2.739057 0.000000 2.534446 4.467070 3.261494 1.016551 7.557314 6.997574 6.194277 5.554439 2.062756 8.224385 8.206444 7.386087 7.381325 6.150592 6.164620 3.510400 0.000000 3.263701 3.951078 2.561648 1.017834 6.473789 6.248990 4.974138 4.726564 2.148257 7.099274 7.086114 6.760897 6.762376 4.813881 4.826325 2.287563 1.753250 0.000000 C5H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5,6,7,8,9,4,2,3,1/E:(2,3)/CRV:4.3,5.3,7.2,9.1/rA:18O1N2NNCCCC3C3HHHHHHHHH/rB:;s2;;;s5;s5;s2s6s7;s1s3s4;s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 4.9950797 0.7174389 0.6349915 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= 2628 NPrTT= 13419 LenC2= 2479 LenP2D= 8897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.22D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.578760970582 -434.396397973902 0.182362996681 -434.725896458080 -0.329498484178 -434.789585398934 -0.063688940854 -434.801953446890 -0.012368047956 -434.810809469280 -0.008856022390 -434.811590795264 -0.000781325983 -434.811632566111 -0.000041770847 -434.811635545198 -0.000002979087 -434.811658583427 -0.000023038229 -434.811658152150 0.000000431278 -434.811658702884 -0.000000550734 -434.811658705874 -0.000000002991 -434.811658712121 -0.000000006246 -434.811658712578 -0.000000000458 -434.811658712606 -0.000000000027 -434.811658712617 -0.000000000011 -434.811658713 17 4.328315163957e+02 -1.867129601583e+03 5.735699424799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18325714. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18318797. 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= 5886 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= 4.41D-15 1.75D-09 XBig12= 2.08D+02 1.18D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 7.15D+01 2.22D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 1.21D-01 6.17D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 6.69D-05 1.63D-03. 33 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 5.89D-09 1.22D-05. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 3.26D-13 9.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.760 1.678 78.361 0.061 -0.036 46.002 198.066 -7.769 147.196 0.206 -0.158 70.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.700S 2018-03-20T13:05:02.000+01:00 -18.72160 -14.05379 -14.03317 -14.01806 -10.02582 -9.94098 -9.91630 -9.90890 -9.90459 -0.96214 -0.91238 -0.83059 -0.78676 -0.73427 -0.61722 -0.58548 -0.55185 -0.52738 -0.50529 -0.46935 -0.44880 -0.43821 -0.38877 -0.35957 -0.35811 -0.34260 -0.33127 -0.31155 -0.29909 -0.29710 -0.22407 -0.22247 -0.20436 -0.19782 -0.04132 0.02021 0.02277 0.05793 0.07364 0.09147 0.09656 0.11844 0.13761 0.14179 0.14748 0.16023 0.16948 0.18614 0.20861 0.20942 0.24950 0.25773 0.26152 0.26667 0.28657 0.29319 0.29504 0.31717 0.33895 0.35280 0.35825 0.37779 0.39277 0.41381 0.43389 0.45652 0.45957 0.47393 0.50664 0.51336 0.52236 0.56258 0.56604 0.60221 0.63697 0.67155 0.67760 0.76792 0.79148 0.80516 0.83242 0.86422 0.90663 0.92074 0.93084 0.95376 0.96653 1.00707 1.04404 1.07152 1.07784 1.11917 1.25023 1.25106 1.28330 1.32117 1.36846 1.48977 1.65875 22.35160 22.43975 22.54794 22.59011 22.67391 31.42607 31.44342 31.51417 41.55016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.251977 0.097181 -0.407988 -0.652607 -0.413401 -0.492710 -0.539864 0.024306 0.293752 0.229715 0.229324 0.243501 0.244018 0.237914 0.237618 0.280145 0.343457 0.297617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.251977 0.097181 -0.127843 -0.011533 0.045638 -0.005191 -0.064333 0.024306 0.293752 0.00000 -8.45492721e-01 2.36072469e+00 -5.10028421e-03 1.25759747e+02 1.67753559e+00 7.83609318e+01 6.08129576e-02 -3.64899171e-02 4.60018456e+01 -0.0009 -0.0007 -0.0004 3.6864 4.9414 13.9949 33.6334 53.7023 106.9824 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 31.9962 53.3346 106.9761 110.8603 237.5680 248.6488 292.7425 367.6752 425.5772 484.8939 529.7236 559.6425 579.3553 709.8881 737.4346 744.2163 757.4083 845.5359 916.8827 939.5657 958.8913 998.3163 1039.5066 1060.4268 1098.5831 1164.5194 1180.6940 1189.8672 1205.4943 1240.4291 1260.4823 1292.8652 1432.4155 1442.6804 1468.3515 1493.5672 1602.2312 1666.4110 1681.9019 2981.1339 3011.2256 3041.1981 3042.3824 3072.1989 3116.1967 3404.4241 3538.5930 3697.6149 3.0685 2.0681 4.3355 3.6113 1.4456 6.8993 2.1830 3.5976 1.9512 1.1723 3.3419 1.4805 6.3659 8.0169 5.6470 1.1279 1.2542 3.1708 3.0346 3.1180 3.7082 1.0565 2.4278 1.9789 5.3489 2.4337 1.2457 1.1086 1.4814 1.5524 1.8366 2.4351 1.0833 1.0884 1.1150 1.7839 1.2091 12.1805 5.5443 1.0580 1.0593 1.1042 1.0622 1.1052 1.1077 1.0754 1.0459 1.1035 0.0019 0.0035 0.0292 0.0261 0.0481 0.2513 0.1102 0.2865 0.2082 0.1624 0.5525 0.2732 1.2589 2.3803 1.8093 0.3681 0.4239 1.3356 1.5031 1.6217 2.0088 0.6204 1.5456 1.3111 3.8035 1.9445 1.0231 0.9248 1.2684 1.4074 1.7192 2.3982 1.3096 1.3347 1.4164 2.3446 1.8288 19.9288 9.2405 5.5398 5.6593 6.0174 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