Gaussian 09 GINC-KIMIK2024 CBGUSER 000005641 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 82.0376 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7209.inp" -scrdir="/scratch/" chk=000005641.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 000005641 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 4 6 6 6 12 13 5 7 8 9 10 11 1.4321 1.3643 1.2265 1.3729 1.0144 1.0145 1.5138 1.0957 1.0957 1.0937 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 12 1 1 1 5 5 7 4 4 4 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 2 3 3 115.7172 121.3878 121.3839 117.2283 109.0119 109.4471 109.4541 109.7516 109.7516 109.4101 110.9545 110.6028 110.6075 108.8398 108.8443 106.8782 125.3063 110.3927 124.301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 12 12 13 13 1 1 1 7 7 7 8 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 8 2 3 1 2 1 2 9 10 11 9 10 11 9 10 11 179.9948 -59.9572 59.9427 0.0094 -179.9951 -0.0021 179.9934 -179.9889 0.0066 -179.9986 -59.1092 59.1031 60.1415 -178.969 -60.7567 -60.1303 60.7591 178.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1253 LenP2D= 4784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01267 0.02050 0.02050 0.02090 0.02164 0.04986 0.05478 0.05703 0.05831 0.10813 0.13557 0.15530 0.16000 0.16009 0.16160 0.16309 0.19997 0.22523 0.25040 0.26658 0.30585 0.34112 0.34162 0.34245 0.34369 0.34631 0.37079 0.45235 0.45457 0.50125 0.52018 0.92253 RFO step: Lambda=-6.09360643D-06. 1 2 3 0.00139093 0.00000338 0.00000000 0.00000268 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.81080 2.65987 2.37714 2.60654 1.92120 1.91955 2.88452 2.08959 2.08959 2.08961 2.08540 2.08540 2.00872 2.10298 2.06709 2.11312 1.86271 1.89775 1.89777 1.96085 1.96086 1.88233 1.91451 1.93554 1.93554 1.89133 1.89133 1.89446 2.17393 1.91007 2.19919 3.14152 -1.02267 1.02250 -0.00038 -3.14110 -0.00042 -3.14113 3.14110 0.00039 3.14158 -1.05311 1.05310 1.06314 -3.13156 -1.02535 -1.06314 1.02536 3.13157 0.00059 -0.00017 -0.00157 -0.00016 0.00012 -0.00013 -0.00025 -0.00027 -0.00027 -0.00030 -0.00002 -0.00002 -0.00039 0.00009 0.00025 -0.00034 -0.00015 -0.00003 -0.00004 0.00004 0.00004 0.00013 0.00000 0.00011 0.00011 -0.00004 -0.00004 -0.00016 0.00028 -0.00042 0.00013 0.00000 -0.00006 0.00006 0.00003 -0.00003 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00012 0.00014 0.00009 -0.00012 -0.00009 -0.00014 0.00176 0.00094 -0.00008 -0.00031 -0.00011 -0.00002 -0.00038 -0.00029 -0.00029 0.00000 -0.00026 -0.00026 -0.00102 -0.00069 0.00008 0.00061 -0.00005 -0.00058 -0.00057 0.00036 0.00036 0.00041 0.00064 -0.00030 -0.00030 -0.00012 -0.00012 0.00019 -0.00037 0.00046 -0.00009 0.00000 0.00008 -0.00007 -0.00007 0.00008 -0.00007 0.00008 -0.00010 0.00006 0.00000 0.00007 -0.00008 0.00053 0.00061 0.00045 -0.00053 -0.00045 -0.00061 0.00156 -0.00027 -0.00158 -0.00022 0.00034 -0.00030 -0.00067 -0.00070 -0.00070 -0.00084 0.00008 0.00008 -0.00154 0.00071 0.00142 -0.00214 -0.00171 -0.00114 -0.00121 0.00067 0.00068 0.00251 -0.00013 0.00081 0.00082 -0.00011 -0.00010 -0.00133 0.00130 -0.00208 0.00078 -0.00001 -0.00084 0.00085 0.00146 -0.00183 0.00158 -0.00176 0.00192 -0.00142 0.00004 0.00033 -0.00026 0.00214 0.00243 0.00184 -0.00214 -0.00185 -0.00244 0.00332 0.00068 -0.00166 -0.00053 0.00023 -0.00032 -0.00105 -0.00099 -0.00099 -0.00084 -0.00018 -0.00018 -0.00256 0.00003 0.00150 -0.00153 -0.00176 -0.00172 -0.00178 0.00103 0.00103 0.00291 0.00051 0.00051 0.00052 -0.00023 -0.00022 -0.00114 0.00093 -0.00162 0.00068 -0.00001 -0.00076 0.00077 0.00139 -0.00174 0.00151 -0.00168 0.00183 -0.00136 0.00004 0.00041 -0.00034 0.00268 0.00304 0.00230 -0.00267 -0.00230 -0.00305 2.81413 2.66054 2.37547 2.60602 1.92143 1.91923 2.88347 2.08860 2.08860 2.08876 2.08522 2.08522 2.00616 2.10300 2.06859 2.11159 1.86095 1.89603 1.89599 1.96188 1.96189 1.88524 1.91502 1.93605 1.93605 1.89111 1.89111 1.89332 2.17486 1.90845 2.19987 3.14151 -1.02343 1.02327 0.00101 3.14034 0.00109 3.14037 -3.14026 -0.00097 -3.14157 -1.05271 1.05276 1.06581 -3.12851 -1.02305 -1.06581 1.02305 3.12851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001571 0.000286 0.003423 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.034393e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 4 6 6 6 12 13 5 7 8 9 10 11 1.4874 1.4075 1.2579 1.3793 1.0167 1.0158 1.5264 1.1058 1.1058 1.1058 1.1035 1.1035 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 4 6 6 12 1 1 1 5 5 7 4 4 4 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 2 3 3 115.0909 120.4916 118.4354 121.0729 106.7253 108.733 108.7342 112.3487 112.3489 107.8495 109.6933 110.8981 110.8981 108.3655 108.3651 108.5444 124.5568 109.439 126.0041 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 4 4 12 12 13 13 1 1 1 7 7 7 8 8 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 8 2 3 1 2 1 2 9 10 11 9 10 11 9 10 179.9957 -58.5946 58.5851 -0.0218 180.028 -0.0243 180.0264 -180.0283 0.0224 -180.0007 -60.339 60.338 60.9133 -179.4249 -58.748 -60.9132 58.7485 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.302070 0.000000 2.247559 2.299359 0.000000 1.432096 2.710019 3.565585 0.000000 2.398918 4.199449 4.637129 1.513765 0.000000 1.364265 1.226471 1.372939 2.368059 3.662474 0.000000 2.072757 2.684436 3.904939 1.095703 2.147813 2.648297 0.000000 2.072844 2.684436 3.904939 1.095703 2.147813 2.648297 1.788600 0.000000 3.356439 4.828269 5.601611 2.161413 1.093660 4.506646 2.496848 2.496776 0.000000 2.656093 4.626378 4.746114 2.157992 1.094958 3.948419 3.062260 2.496255 1.780010 0.000000 2.656120 4.626464 4.746212 2.158057 1.094965 3.948514 2.496314 3.062308 1.780065 1.759000 0.000000 2.412227 3.201835 1.014387 3.841516 4.623644 2.089173 4.308169 4.308211 5.670969 4.592703 4.592760 0.000000 3.201329 2.596578 1.014460 4.432516 5.600245 2.089196 4.667240 4.667278 6.528684 5.727628 5.727696 1.731985 0.000000 8.9280456 2.0895708 1.7300321 -9.88755 -1.02650 -0.93820 -0.83440 -0.70356 -0.59723 -0.52984 -0.50327 -0.46536 -0.44294 -0.38793 -0.38369 -0.35614 -0.35011 -0.31855 -0.29686 -0.24666 -0.23081 -0.22331 0.00910 0.05517 0.09669 0.09970 0.11386 0.12540 0.16688 0.17155 0.17879 0.19521 0.20570 0.24189 0.25129 0.26078 0.27675 0.30362 0.31491 0.34934 0.35620 0.36093 0.45069 0.47270 0.50102 0.51396 0.58403 0.61574 0.71169 0.74867 0.80764 0.83458 0.83614 0.87148 0.91556 0.93676 0.94706 1.02269 1.06864 1.07857 1.09281 1.12721 1.27932 1.35022 1.64016 1.71760 22.35518 22.49528 22.62994 31.44608 41.51486 41.53620 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 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 -18.79538 -18.73577 -14.01809 -10.04232 -9.94693 -9.88755 -1.02650 -0.93820 -0.83440 -0.70356 -0.59723 -0.52984 -0.50327 -0.46536 -0.44294 -0.38793 -0.38369 -0.35614 -0.35011 -0.31855 -0.29686 -0.24666 -0.23081 -0.22331 0.00910 0.05517 0.09669 0.09970 0.11386 0.12540 0.16688 0.17155 0.17879 0.19521 0.20570 0.24189 0.25129 0.26078 0.27675 0.30362 0.31491 0.34934 0.35620 0.36093 0.45069 0.47270 0.50102 0.51396 0.58403 0.61574 0.71169 0.74867 0.80764 0.83458 0.83614 0.87148 0.91556 0.93676 0.94706 1.02269 1.06864 1.07857 1.09281 1.12721 1.27932 1.35022 1.64016 1.71760 22.35518 22.49528 22.62994 31.44608 41.51486 41.53620 0.58053 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.09757 0.07849 0.01570 0.02133 0.00989 -0.03101 0.02761 0.00956 0.00000 -0.03218 -0.00003 -0.00040 0.01889 0.00001 -0.03235 0.00000 0.00000 -0.00171 0.00000 -0.04293 -0.03950 -0.00017 0.00939 0.02366 0.01570 -0.00001 0.00162 0.00000 0.01290 0.02680 -0.00001 -0.01298 0.00000 -0.00929 -0.02766 -0.00001 -0.01665 0.00818 -0.00264 -0.00385 0.00000 0.00289 0.01046 -0.00919 0.00001 0.02462 -0.00223 0.01770 -0.00010 -0.00478 -0.01011 0.00725 -0.00144 -0.00699 -0.00001 0.01500 0.00002 0.02516 -0.02385 0.00016 -0.03007 0.14229 0.00014 -0.00181 -0.00033 -0.00206 -1.72918 0.07351 0.45925 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.12953 0.10463 0.02106 0.02865 0.01325 -0.04185 0.03693 0.01271 0.00000 -0.04324 -0.00004 -0.00055 0.02531 0.00001 -0.04336 0.00000 0.00000 -0.00213 0.00001 -0.05776 -0.05319 -0.00030 0.01266 0.03069 0.02188 -0.00002 0.00188 0.00001 0.01665 0.03551 -0.00001 -0.01799 0.00000 -0.01247 -0.03874 -0.00001 -0.02610 0.01196 -0.00250 -0.00643 0.00000 0.00440 0.01405 -0.01326 0.00001 0.03482 -0.00183 0.02583 -0.00014 -0.00759 -0.01442 0.01152 -0.00127 -0.01401 -0.00001 0.02389 0.00002 0.04012 -0.03825 0.00082 -0.04986 0.24085 0.00035 0.00050 0.00000 0.00143 1.88638 -0.08024 0.00908 0.00003 -0.00007 0.00054 0.00020 -0.00012 0.36899 -0.30488 -0.06293 -0.08630 -0.03902 0.12951 -0.10757 -0.03636 0.00000 0.12919 0.00012 0.00238 -0.07447 -0.00002 0.12861 0.00000 0.00001 -0.00090 -0.00002 0.16652 0.15425 0.00168 -0.03809 -0.06037 -0.07971 0.00006 0.00502 -0.00001 -0.02523 -0.08813 0.00003 0.06503 0.00001 0.03118 0.14971 0.00007 0.17612 -0.05891 -0.02754 0.05056 -0.00002 -0.02023 -0.03522 0.05412 -0.00003 -0.13585 -0.03343 -0.11988 0.00065 0.06440 0.05339 -0.07157 -0.00810 0.16869 0.00007 -0.17012 -0.00016 -0.28161 0.27480 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-0.00027 -0.50863 0.10051 -0.00018 -0.79999 0.00003 -0.68383 -0.40428 -0.00036 -0.49437 -0.51548 -0.17315 -0.31492 0.00015 -0.20484 -0.31373 -0.72771 0.00040 1.13128 -1.50241 -0.92629 0.00543 -0.10670 1.72542 0.31435 0.48970 0.24421 0.00001 -0.03325 -0.00003 0.15444 0.26857 0.62737 -0.27669 -0.21835 -0.00764 -0.03375 0.01380 -0.01390 -0.01938 -0.02445 -0.00010 -0.00002 0.00020 0.00001 -0.00022 -0.00003 0.01332 0.01518 0.11493 0.05060 -0.10540 0.08459 -0.07294 0.22577 0.00001 0.07373 0.00009 0.03232 0.02798 0.00001 0.00606 0.00001 -0.00001 -0.00586 0.00003 -0.12478 -0.03370 0.02354 -0.06759 -0.07070 -0.02230 0.00002 -0.05122 -0.00002 -0.04658 0.09446 -0.00003 -0.08246 0.00000 -0.05757 -0.11265 -0.00007 -0.02692 -0.11033 -0.11748 -0.08201 0.00002 -0.16384 0.05335 0.12909 0.00003 -0.07010 -0.17951 -0.42762 0.00233 0.12251 -0.39961 -0.82633 0.30012 -0.28542 0.00014 -0.35811 -0.00031 -0.62728 -0.20575 -0.58118 -0.00299 0.18085 0.00073 0.00874 -0.00348 -0.01057 0.00845 -0.00193 0.00003 0.00000 0.00032 0.00045 -0.00013 0.00055 -0.00224 0.01696 0.00676 0.01300 -0.03839 0.04375 -0.02892 0.12042 0.00000 0.09518 0.00011 0.01548 0.03498 0.00001 0.01466 0.00002 0.00000 -0.02436 0.00016 -1.04286 -0.32618 0.19518 -0.85783 -1.43543 -0.35603 0.00037 -0.50126 -0.00018 -0.49186 -0.27285 -0.00003 -0.64174 0.00006 -0.43248 -0.26959 -0.00021 -0.17847 -0.60893 -0.62316 -0.26845 0.00019 0.05693 0.38396 0.49071 -0.00036 -1.19545 1.33139 1.22830 -0.00689 -0.34738 0.68298 1.47796 -0.44195 0.44712 0.00010 -0.22066 -0.00022 -0.54364 -0.21519 0.96229 -0.22397 -0.03437 -0.02319 -0.01123 -0.02118 -0.01654 -0.00422 -0.01812 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13225 0.85945 0.94487 0.85703 0.98924 1.18885 1.29436 0.13554 0.38754 0.47192 1.13245 0.85927 0.97090 0.83318 1.28135 1.05887 1.07099 0.43755 0.22438 0.39871 1.15905 0.83139 0.82269 0.70334 0.97741 0.97380 1.21328 0.20339 0.18477 0.55418 1.17434 0.81429 0.75002 0.56857 0.78418 0.84536 0.98736 0.01614 0.08339 0.20006 1.17419 0.81434 0.72736 0.67075 0.88283 0.91675 0.93758 0.13719 0.19214 0.23043 1.17446 0.81445 0.80298 0.10339 0.82844 0.87916 0.79248 0.10382 0.07340 0.15095 0.51800 0.25754 0.51800 0.25754 0.51164 0.27325 0.51288 0.25971 0.51287 0.25971 0.49127 0.18230 0.48937 0.17310 -0.4720 2.5208 -0.0002 2.5646 -28.2941 -37.2810 -36.4570 7.7921 -0.0013 -0.0006 5.7166 -3.2703 -2.4463 7.7921 -0.0013 -0.0006 28.3347 10.5515 0.0016 4.2340 10.2415 -0.0017 1.3620 -2.4914 -0.0003 -0.0008 -583.9671 -152.0785 -46.1347 29.3474 -0.0080 16.9002 -0.0006 0.0006 0.0011 -132.9963 -124.7806 -34.7587 -0.0039 -0.0017 -5.4935 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.360547 0.000000 2.275072 2.350496 0.000000 1.487412 2.769338 3.639676 0.000000 2.418499 4.262922 4.684446 1.526423 0.000000 1.407541 1.257926 1.379323 2.443187 3.722525 0.000000 2.119327 2.710295 3.960233 1.105764 2.199153 2.698347 0.000000 2.119341 2.709920 3.959922 1.105764 2.199156 2.698294 1.787455 0.000000 3.390356 4.899236 5.663003 2.165704 1.105772 4.578950 2.544549 2.544551 0.000000 2.674357 4.687885 4.791715 2.179338 1.103547 4.005928 3.113753 2.548110 1.791510 0.000000 2.674349 4.688102 4.791976 2.179338 1.103548 4.005965 2.548103 3.113755 1.791506 1.791720 0.000000 2.406312 3.244600 1.016655 3.890001 4.637534 2.087871 4.344945 4.344691 5.698234 4.608276 4.608521 0.000000 3.219690 2.605441 1.015782 4.486787 5.638067 2.066072 4.696236 4.695752 6.577768 5.766908 5.767305 1.769580 0.000000 8.4858225 2.0349422 1.6764889 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.146992284439 -323.100161712595 0.046830571844 -323.275942326151 -0.175780613556 -323.296492533885 -0.020550207734 -323.331483927494 -0.034991393610 -323.340926805184 -0.009442877690 -323.341422275979 -0.000495470795 -323.341446378717 -0.000024102738 -323.341447417287 -0.000001038570 -323.341450884920 -0.000003467632 -323.341450894347 -0.000000009428 -323.341450924340 -0.000000029993 -323.341450937460 -0.000000013119 -323.341450937782 -0.000000000322 -323.341450937790 -0.000000000008 -323.341450937791 -0.000000000001 -323.341450938 16 3.222620147749e+02 -1.247808797256e+03 3.572881852125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85695684e-01 9.91770724e-01 -7.46801815e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 -0.007206989 0.029954311 0.000009917 0.007201053 -0.047076299 0.000005480 0.007069252 0.016456768 -0.000001431 -0.021249745 -0.015722946 -0.000014827 0.001532197 0.009908150 0.000005771 0.019932749 0.024660850 -0.000010515 0.002630621 -0.006878041 -0.003270691 0.002637901 -0.006870502 0.003273213 -0.004155969 -0.004884399 -0.000003723 -0.001719742 0.002577982 0.005973697 -0.001718292 0.002568663 -0.005970538 -0.004195088 0.002055257 0.000001548 -0.000757950 -0.006749796 0.000002099 0.047076299 0.012059853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -323.346845585901 -323.346909736360 -0.000064150459 -323.346897528863 0.000012207497 -323.346918497866 -0.000020969003 -323.346919289769 -0.000000791903 -323.346919244797 0.000000044973 -323.346919261555 -0.000000016758 -323.346919279214 -0.000000017659 -323.346919293102 -0.000000013888 -323.346919296398 -0.000000003296 -323.346919296462 -0.000000000065 -323.346919296464 -0.000000000002 -323.346919296466 -0.000000000002 -323.346919296 13 3.218713138864e+02 -1.239160673034e+03 3.532804952607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.792848 -18.739594 -14.024265 -10.043734 -9.950819 -9.892537 -0.999326 -0.918455 -0.834561 -0.694859 -0.586669 -0.530236 -0.502971 -0.459408 -0.429375 -0.383856 -0.377030 -0.353056 -0.345650 -0.318017 -0.299504 -0.242500 -0.232664 -0.221705 -0.001307 0.044313 0.084278 0.096506 0.108911 0.118223 0.153407 0.166827 0.170210 0.193117 0.197914 0.234047 0.253551 0.257584 0.273457 0.290756 0.305640 0.348968 0.349724 0.369728 0.428513 0.457226 0.495120 0.498662 0.562992 0.615551 0.708492 0.754131 0.804705 0.825470 0.828031 0.866999 0.910981 0.934364 0.944160 1.015409 1.067349 1.070077 1.082585 1.127600 1.271376 1.347621 1.641359 1.700964 22.337404 22.490306 22.619846 31.438886 41.507839 41.531909 29.116506 29.117954 22.046299 15.960974 15.960217 15.956664 2.423616 2.773254 2.079008 1.542432 1.663652 1.670230 1.458484 1.667480 1.130878 2.237246 1.336420 1.672150 1.252578 1.180802 2.045220 2.248410 1.950114 2.445070 2.417826 1.801702 1.764974 1.268884 1.148967 1.373397 1.755193 1.077013 1.304455 1.218060 1.418660 1.484956 1.628485 0.976066 1.439801 1.892771 1.633189 1.889682 1.267310 1.693845 2.602536 2.568606 3.189664 2.033070 2.951477 2.072728 2.712341 2.425874 2.680814 2.915212 2.741148 3.001269 3.029798 2.902067 3.059842 2.728668 2.467917 2.581155 2.638633 2.848026 2.712627 3.397864 5.098332 5.199239 57.395887 57.405252 57.381865 80.074384 105.848313 105.847646 3.218713138864D+02 PT140S 2017-04-14T01:55:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.261060 -0.267649 -0.623295 -0.223708 -0.683550 0.276460 0.224459 0.224460 0.215101 0.227410 0.227412 0.326430 0.337528 0.00000 -9.89254 -0.99933 -0.91845 -0.83456 -0.69486 -0.58667 -0.53024 -0.50297 -0.45941 -0.42938 -0.38386 -0.37703 -0.35306 -0.34565 -0.31802 -0.29950 -0.24250 -0.23266 -0.22171 -0.00131 0.04431 0.08428 0.09651 0.10891 0.11822 0.15341 0.16683 0.17021 0.19312 0.19791 0.23405 0.25355 0.25758 0.27346 0.29076 0.30564 0.34897 0.34972 0.36973 0.42851 0.45723 0.49512 0.49866 0.56299 0.61555 0.70849 0.75413 0.80470 0.82547 0.82803 0.86700 0.91098 0.93436 0.94416 1.01541 1.06735 1.07008 1.08258 1.12760 1.27138 1.34762 1.64136 1.70096 22.33740 22.49031 22.61985 31.43889 41.50784 41.53191 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 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-0.28095 -0.13337 -0.05236 -0.00111 -0.67780 -0.63469 -0.13138 -0.05400 -0.00026 0.34115 -0.66750 -0.00075 -1.23691 1.19450 1.34026 0.02060 -0.37539 0.84203 1.13726 -0.75139 0.55517 0.00044 -0.15846 0.00014 -0.56437 -0.23727 0.92453 -0.23256 -0.06640 -0.03131 -0.01392 -0.01947 -0.02014 -0.00670 -0.02197 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13239 0.85935 0.94982 0.88536 0.96932 1.16090 1.29072 0.16818 0.39811 0.48489 1.13253 0.85920 0.97407 0.84873 1.27610 1.03375 1.07261 0.44668 0.23410 0.40900 1.15907 0.83140 0.82276 0.70938 0.97678 0.97173 1.20895 0.20273 0.18613 0.54912 1.17444 0.81427 0.75069 0.59402 0.76439 0.83041 0.97867 0.02253 0.08620 0.19990 1.17422 0.81436 0.72648 0.68085 0.87579 0.90898 0.93402 0.13926 0.18725 0.23206 1.17457 0.81446 0.80461 0.12913 0.81207 0.86631 0.77469 0.10073 0.06394 0.16070 0.51316 0.25970 0.51316 0.25969 0.50717 0.28226 0.50899 0.26292 0.50899 0.26292 0.48773 0.17844 0.48808 0.17291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.299024 -0.286774 -0.618051 -0.215519 -0.673286 0.298797 0.227137 0.227149 0.210564 0.228086 0.228087 0.333826 0.339006 0.00000 -1.79643746e-01 9.87223354e-01 1.02391857e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4566 2.5093 0.0003 2.5505 -27.9756 -37.1822 -36.6376 7.9659 0.0012 0.0011 5.9562 -3.2504 -2.7058 7.9659 0.0012 0.0011 27.6817 10.5881 0.0106 3.7344 10.4530 0.0101 0.9912 -2.5471 0.0039 0.0018 -598.2722 -157.5704 -46.6605 28.8016 0.0295 18.3026 0.0036 0.0070 0.0046 -137.8335 -127.4199 -35.8538 0.0070 0.0029 -5.5776 0 -323.3469193 2.803E-9 5.153E-4 4.4282771,-2.4165897,-2.0116874,5.9224663,0.0008901,0.000845 C01 [X(C3H7N1O2)] -0.1796437 0.9872234 0.0001024 @ 0.000625186 0.000851005 -0.000030514 -0.000261138 0.001548062 -0.000045377 -0.000334541 -0.000531511 -0.000029274 -0.000729205 -0.001287968 -0.000006109 0.000188127 -0.000354142 -0.000001355 0.000158308 -0.001843822 0.000118206 0.000056367 0.000363750 0.000081135 0.000060385 0.000366083 -0.000080345 0.000216940 0.000209237 0.000000491 -0.000051799 0.000089159 -0.000093511 -0.000051639 0.000089156 0.000093963 0.000177314 0.000175607 -0.000001892 -0.000054305 0.000325382 -0.000005417 82.0376 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005641 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22080.inp" -scrdir="/scratch/" chk=000005641-Freq.chk nprocshared=12 mem=21GB #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 000005641 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001846 0.000517 0.004857 0.001659 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.881340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 240.6619541034 74 172 74 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 2.360547 0.000000 2.275072 2.350496 0.000000 1.487412 2.769337 3.639676 0.000000 2.418499 4.262922 4.684446 1.526423 0.000000 1.407542 1.257926 1.379323 2.443188 3.722526 0.000000 2.119326 2.710295 3.960232 1.105764 2.199153 2.698347 0.000000 2.119341 2.709919 3.959922 1.105763 2.199155 2.698295 1.787454 0.000000 3.390355 4.899235 5.663002 2.165704 1.105771 4.578950 2.544549 2.544551 0.000000 2.674356 4.687885 4.791715 2.179338 1.103547 4.005929 3.113753 2.548110 1.791509 0.000000 2.674349 4.688101 4.791976 2.179339 1.103548 4.005966 2.548103 3.113755 1.791505 1.791720 0.000000 2.406311 3.244600 1.016655 3.890001 4.637534 2.087871 4.344944 4.344690 5.698233 4.608276 4.608521 0.000000 3.219690 2.605441 1.015781 4.486787 5.638066 2.066071 4.696235 4.695752 6.577767 5.766908 5.767305 1.769580 0.000000 C3H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,5.1/rA:13OO1NCCC3HHHHHHH/rB:;;s1;s4;s1s2s3;s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;; 8.4858234 2.0349422 1.6764889 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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.155303901233 -323.076639559948 0.078664341285 -323.269545677343 -0.192906117395 -323.304092595873 -0.034546918530 -323.333739625752 -0.029647029879 -323.346224979697 -0.012485353945 -323.346884880743 -0.000659901046 -323.346912476347 -0.000027595603 -323.346914188751 -0.000001712405 -323.346924413541 -0.000010224790 -323.346924373744 0.000000039797 -323.346924454922 -0.000000081178 -323.346924460236 -0.000000005314 -323.346924461541 -0.000000001305 -323.346924461555 -0.000000000014 -323.346924461560 -0.000000000005 -323.346924461558 0.000000000002 -323.346924462 17 3.218712886086e+02 -1.239160639513e+03 3.532804723397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782756. IVT= 36460 IEndB= 36460 NGot= 2818572288 MDV= 2814684129 LenX= 2814684129 LenY= 2814678212 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4758748. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 6.48D+01 4.92D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 2.97D+01 1.86D+00. 39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 2.40D-01 1.56D-01. 39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 7.99D-05 1.39D-03. 20 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 6.78D-09 1.61D-05. 2 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 4.22D-13 1.22D-07. 1 vectors produced by pass 6 Test12= 2.86D-15 2.38D-09 XBig12= 8.86D-17 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.819 2.234 48.396 -0.002 0.001 31.426 80.885 0.952 93.686 -0.005 0.010 45.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120S 2017-04-14T01:55:25.000+02:00 -18.79285 -18.73960 -14.02427 -10.04373 -9.95082 -9.89254 -0.99933 -0.91846 -0.83456 -0.69486 -0.58667 -0.53024 -0.50297 -0.45941 -0.42938 -0.38386 -0.37703 -0.35306 -0.34565 -0.31802 -0.29950 -0.24250 -0.23266 -0.22171 -0.00131 0.04431 0.08428 0.09651 0.10891 0.11822 0.15341 0.16683 0.17021 0.19312 0.19791 0.23405 0.25355 0.25758 0.27346 0.29075 0.30564 0.34897 0.34973 0.36973 0.42851 0.45723 0.49512 0.49866 0.56299 0.61555 0.70849 0.75413 0.80469 0.82546 0.82803 0.86700 0.91098 0.93436 0.94416 1.01541 1.06735 1.07008 1.08258 1.12760 1.27137 1.34763 1.64137 1.70096 22.33740 22.49030 22.61984 31.43888 41.50784 41.53191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.299016 -0.286784 -0.618058 -0.215526 -0.673293 0.298810 0.227136 0.227149 0.210568 0.228089 0.228090 0.333831 0.339005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.299016 -0.286784 0.054778 0.238759 -0.006546 0.298810 0.00000 1.52781179e-01 -9.91742858e-01 1.02612039e-04 5.98193836e+01 2.23360568e+00 4.83957740e+01 -1.95410934e-03 1.49649486e-03 3.14261586e+01 -3.1764 -0.0006 0.0002 0.0006 9.7673 24.9687 54.0369 131.1143 183.3300 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 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 53.6928 131.1103 183.3276 251.0002 349.0984 443.7763 486.4373 518.4437 614.3073 706.3318 782.6815 802.7422 954.6502 1047.7356 1056.2340 1113.8405 1140.6014 1250.2896 1298.6317 1377.1949 1400.1103 1463.1544 1478.0302 1492.7082 1585.3032 1678.5661 2993.4447 3003.2841 3059.8807 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