Gaussian 09 GINC-KIMIK2107 CBGUSER 000008113 EM64L-G09RevD.01 16-Apr-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 94.0483 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12700.inp" -scrdir="/scratch/" chk=000008113.chk nprocshared=8 mem=21GB #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 000008113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 17 7 18 4 5 12 6 8 9 7 10 11 13 14 15 16 1.4216 0.9723 1.4216 0.9724 1.4553 1.4571 1.0197 1.5203 1.0971 1.0975 1.5203 1.0974 1.0973 1.0953 1.0951 1.0948 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 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 6 7 4 4 5 3 3 3 6 6 8 3 3 3 7 7 10 1 1 1 4 4 13 2 2 2 5 5 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 18 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 107.0481 107.5843 110.9982 109.9091 109.6942 110.6792 110.6666 110.904 108.9612 108.9631 106.5529 110.6728 110.7273 110.6353 109.3387 108.8012 106.5576 108.7516 108.3246 108.4931 111.1711 111.1 108.9212 108.7414 107.9972 108.5204 111.23 111.8404 108.4029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 5 5 5 12 12 12 4 4 4 12 12 12 3 3 3 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 13 14 5 15 16 6 8 9 6 8 9 7 10 11 7 10 11 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 179.9769 -59.0786 59.0181 61.3952 -177.7889 -60.4731 -178.2294 60.8689 -57.1667 -56.7005 -177.6022 64.3622 -178.2283 60.3575 -57.553 60.1169 -61.2973 -179.2077 179.2551 60.0764 -61.4017 -58.8367 -178.0155 60.5065 57.0497 -62.129 176.3929 179.2604 60.4555 -60.9149 -58.5095 -177.3144 61.3152 57.5003 -61.3046 177.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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= 2080 NPrTT= 10333 LenC2= 1988 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.23D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00430 0.00536 0.00924 0.01165 0.01414 0.02259 0.04462 0.04566 0.05290 0.05572 0.05711 0.05788 0.05887 0.06068 0.09032 0.09102 0.11230 0.11852 0.12000 0.12498 0.12629 0.13559 0.14145 0.16040 0.16533 0.21023 0.21910 0.22355 0.22969 0.25039 0.30407 0.30820 0.33769 0.33975 0.33995 0.34039 0.34141 0.34217 0.34251 0.34400 0.36677 0.37988 0.42107 0.44056 0.45056 0.52918 0.53178 RFO step: Lambda=-1.61716045D-07. 1 2 3 0.00168318 0.00000244 0.00000000 0.00000232 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.78199 1.86978 2.77760 1.87254 2.79415 2.78717 1.94622 2.89627 2.08900 2.10966 2.91107 2.12328 2.08969 2.10437 2.09546 2.07974 2.10472 1.91172 1.90035 2.01323 1.94868 1.94858 1.92058 1.89301 1.98771 1.89861 1.89414 1.86746 1.92592 1.97802 1.89573 1.90266 1.89785 1.86117 1.85447 1.93307 1.95267 1.92008 1.91053 1.89290 1.95413 1.83551 1.93512 1.92280 1.92227 1.89135 3.06330 -1.13504 0.97912 1.02389 3.11194 -1.13058 2.97626 0.90126 -1.17581 -1.05817 -3.13316 1.07295 -3.02367 1.12019 -0.94481 1.01071 -1.12862 3.08956 3.08168 0.98838 -1.08999 -1.12994 3.05994 0.98157 0.89603 -1.19727 3.00754 -3.13561 1.11151 -0.97393 -0.95271 -2.98877 1.20898 1.07001 -0.96606 -3.05149 -0.00017 0.00003 -0.00010 0.00005 0.00005 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00051 -0.00003 -0.00061 -0.00002 0.00009 0.00002 0.00012 0.00004 0.00004 0.00013 -0.00005 0.00014 0.00009 0.00013 0.00007 0.00008 0.00013 0.00020 0.00008 -0.00015 -0.00011 -0.00011 0.00005 0.00005 0.00010 -0.00002 -0.00007 -0.00013 0.00023 -0.00008 0.00007 -0.00013 -0.00024 0.00014 0.00015 0.00008 0.00032 -0.00008 -0.00020 -0.00027 -0.00008 0.00035 0.00008 -0.00037 0.00011 -0.00010 -0.00190 -0.00187 -0.00193 -0.00085 -0.00112 -0.00100 -0.00024 -0.00028 -0.00022 -0.00065 -0.00068 -0.00062 0.00073 0.00079 0.00063 0.00114 0.00120 0.00103 0.00064 0.00051 0.00101 0.00072 0.00059 0.00109 0.00053 0.00039 0.00089 -0.00199 -0.00214 -0.00186 -0.00203 -0.00219 -0.00191 -0.00207 -0.00222 -0.00194 -0.00014 0.00004 0.00012 0.00010 0.00004 0.00004 -0.00006 0.00013 -0.00004 -0.00014 0.00019 -0.00007 -0.00010 -0.00002 0.00002 0.00000 -0.00008 -0.00007 0.00017 -0.00017 -0.00026 -0.00012 -0.00018 -0.00009 -0.00023 -0.00001 0.00027 0.00025 -0.00015 0.00002 -0.00012 0.00031 -0.00005 -0.00001 -0.00006 -0.00012 0.00007 0.00011 0.00002 -0.00001 0.00015 0.00013 -0.00006 -0.00008 -0.00012 -0.00001 -0.00233 -0.00229 -0.00235 -0.00046 -0.00039 -0.00036 0.00034 0.00051 0.00039 -0.00023 -0.00005 -0.00017 0.00017 -0.00013 -0.00005 0.00080 0.00050 0.00058 -0.00021 -0.00010 -0.00016 -0.00043 -0.00032 -0.00038 0.00001 0.00012 0.00006 -0.00010 -0.00030 -0.00016 0.00004 -0.00016 -0.00002 0.00017 -0.00004 0.00010 -0.00065 0.00002 -0.00049 0.00007 0.00014 0.00006 0.00005 0.00017 0.00001 0.00000 0.00015 0.00007 -0.00001 0.00011 0.00009 0.00008 0.00004 0.00014 0.00025 -0.00032 -0.00038 -0.00023 -0.00013 -0.00003 -0.00013 -0.00003 0.00021 0.00013 0.00008 -0.00006 -0.00005 0.00018 -0.00029 0.00012 0.00008 -0.00004 0.00039 0.00003 -0.00018 -0.00028 0.00007 0.00049 0.00001 -0.00045 -0.00001 -0.00011 -0.00423 -0.00416 -0.00428 -0.00131 -0.00151 -0.00136 0.00009 0.00023 0.00017 -0.00087 -0.00074 -0.00079 0.00091 0.00066 0.00057 0.00194 0.00169 0.00161 0.00043 0.00041 0.00084 0.00029 0.00027 0.00071 0.00053 0.00051 0.00095 -0.00209 -0.00245 -0.00203 -0.00199 -0.00235 -0.00193 -0.00190 -0.00226 -0.00184 2.78134 1.86980 2.77711 1.87261 2.79428 2.78723 1.94627 2.89644 2.08901 2.10966 2.91121 2.12334 2.08968 2.10447 2.09555 2.07982 2.10476 1.91185 1.90060 2.01291 1.94831 1.94835 1.92045 1.89298 1.98758 1.89858 1.89435 1.86759 1.92600 1.97796 1.89568 1.90284 1.89756 1.86129 1.85455 1.93303 1.95306 1.92011 1.91035 1.89262 1.95419 1.83600 1.93513 1.92235 1.92226 1.89124 3.05908 -1.13920 0.97484 1.02258 3.11043 -1.13193 2.97635 0.90149 -1.17563 -1.05904 -3.13390 1.07216 -3.02276 1.12085 -0.94424 1.01265 -1.12693 3.09117 3.08211 0.98879 -1.08915 -1.12965 3.06021 0.98228 0.89657 -1.19676 3.00849 -3.13770 1.10906 -0.97596 -0.95469 -2.99112 1.20705 1.06811 -0.96832 -3.05334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000029 0.008720 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.769000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 17 7 18 4 5 12 6 8 9 7 10 11 13 14 15 16 1.4722 0.9894 1.4698 0.9909 1.4786 1.4749 1.0299 1.5326 1.1055 1.1164 1.5405 1.1236 1.1058 1.1136 1.1089 1.1006 1.1138 -DE/DX = -0.0002|-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 = 0.0|-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 6 7 4 4 5 3 3 3 6 6 8 3 3 3 7 7 10 1 1 1 4 4 13 2 2 2 5 5 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 18 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 109.5332 108.8822 115.3493 111.6514 111.6454 110.0413 108.4618 113.8871 108.7823 108.5265 106.9977 110.3469 113.3322 108.6173 109.0146 108.7389 106.6372 106.2532 110.7566 111.8799 110.0124 109.4655 108.455 111.9633 105.1671 110.874 110.1681 110.1381 108.3664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 18 18 18 5 5 5 12 12 12 4 4 4 12 12 12 3 3 3 8 8 8 9 9 9 3 3 3 10 10 10 11 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 13 14 5 15 16 6 8 9 6 8 9 7 10 11 7 10 11 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 175.5144 -65.0329 56.0993 58.6647 178.3012 -64.7772 170.527 51.6385 -67.3687 -60.6285 -179.517 61.4758 -173.2434 64.1821 -54.1338 57.9092 -64.6653 177.0188 176.5674 56.6298 -62.4519 -64.7406 175.3218 56.2401 51.3389 -68.5987 172.3196 -179.6575 63.6846 -55.802 -54.5862 -171.2441 69.2693 61.3068 -55.3511 -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 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.183302 0.000000 3.679252 3.680846 0.000000 2.392008 4.791582 1.455255 0.000000 4.791683 2.391916 1.457076 2.400102 0.000000 1.421579 6.098645 2.447780 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13229 0.85954 0.94267 0.90212 0.96765 1.13183 1.36576 0.18677 0.41532 0.53690 1.13229 0.85955 0.94467 0.89161 1.15761 1.16004 1.14844 0.40809 0.36208 0.35576 1.15934 0.83098 0.83664 0.75746 0.90460 1.01266 1.14096 0.07863 0.23544 0.31576 1.17427 0.81423 0.73619 0.59293 0.82266 0.88006 0.96040 0.01442 0.11310 0.25459 1.17429 0.81421 0.73820 0.59460 0.82963 0.88031 0.94886 0.03351 0.13450 0.23820 1.17434 0.81420 0.74774 0.59534 0.78988 0.86182 0.96428 0.06107 0.13411 0.19938 1.17434 0.81419 0.74621 0.58991 0.77517 0.86185 0.97861 0.05977 0.09377 0.24653 0.51745 0.24765 0.52005 0.28195 0.52268 0.30685 0.51691 0.24035 0.51364 0.25195 0.52472 0.30061 0.52169 0.26697 0.51806 0.24055 0.52361 0.30048 0.49974 0.15197 0.50055 0.16643 1.6396 1.3318 2.4738 3.2529 -48.8450 -43.7083 -42.1773 7.9623 -5.4285 0.3744 -3.9348 1.2019 2.7329 7.9623 -5.4285 0.3744 81.0026 -1.1462 -1.9436 -6.4410 26.9132 19.0244 -6.0470 -0.4175 1.2125 6.1263 -1580.3622 -130.1659 -70.4462 116.7502 -70.2362 -1.7707 0.9290 1.2214 0.0909 -280.2307 -263.2363 -29.0125 -21.9055 -2.8577 1.7106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.379489 0.000000 3.722320 3.783718 0.000000 2.404010 4.985403 1.478599 0.000000 4.897294 2.495436 1.474908 2.495789 0.000000 1.472166 6.227424 2.467480 1.532640 3.818434 0.000000 6.174947 1.469842 2.475561 3.833188 1.540470 4.919091 0.000000 2.668939 5.054147 2.107960 1.105453 2.682074 2.159173 4.076245 0.000000 2.556563 5.322696 2.183900 1.116386 2.887206 2.163939 4.312999 1.786026 0.000000 5.187538 2.709569 2.179567 2.857753 1.123591 4.291933 2.182513 3.119902 2.803891 0.000000 4.976958 2.750343 2.107024 2.701714 1.105817 4.059186 2.165730 2.413982 3.191294 1.787949 0.000000 4.018845 4.061598 1.029895 2.090608 2.087256 2.705554 2.692129 2.983502 2.522730 2.534696 2.982061 0.000000 2.137599 6.433654 2.698885 2.181104 4.135390 1.113582 5.054632 3.086165 2.559866 4.528739 4.630620 2.494920 0.000000 2.147921 6.306040 2.735305 2.170543 4.062257 1.108869 4.968707 2.463985 3.082299 4.770594 4.168677 3.086977 1.803177 0.000000 6.310480 2.053805 2.762462 4.110369 2.180208 4.992996 1.100552 4.236207 4.817779 3.096882 2.471861 3.082617 5.195037 4.795434 0.000000 6.377882 2.137179 2.705190 4.137938 2.189731 5.056245 1.113769 4.636995 4.520605 2.584489 3.092878 2.478597 4.943523 5.186296 1.795592 0.000000 0.989444 8.196682 4.471903 3.279004 5.742178 2.029859 6.929865 3.550737 3.500302 6.097519 5.839150 4.675527 2.442084 2.402012 6.978499 7.076907 0.000000 7.510148 0.990906 4.023721 5.112069 2.669855 6.446753 2.021146 5.242917 5.239957 2.454004 3.036131 4.219268 6.607332 6.686488 2.884153 2.432093 8.375775 0.000000 14.1656045 0.7303521 0.7112520 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= 90 90 90 90 90 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 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= 2080 NPrTT= 10333 LenC2= 1980 LenP2D= 7163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -363.538028138742 -363.572607800704 -0.034579661961 -363.707603186459 -0.134995385756 -363.711565712763 -0.003962526304 -363.713477059278 -0.001911346515 -363.713529643580 -0.000052584302 -363.713531687455 -0.000002043875 -363.713700528596 -0.000168841141 -363.713700558111 -0.000000029515 -363.713700579692 -0.000000021581 -363.713700585583 -0.000000005891 -363.713700585976 -0.000000000393 -363.713700585975 0.000000000001 -363.713700586 13 3.625890781533e+02 -1.479417025859e+03 4.392595761381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10115911. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45054420e-01 5.23962165e-01 9.73275820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014275619 -0.028637364 0.001020547 -0.029383785 -0.007865941 -0.014478681 -0.000254235 0.003110297 -0.010289220 0.012564381 0.002006059 -0.001082376 -0.000510390 0.010343305 -0.004896648 -0.009987637 0.008328042 -0.003523712 0.009999909 0.005289577 -0.001847387 -0.001298274 -0.000974101 -0.005812277 0.004495295 -0.009873368 0.009602739 -0.003597385 -0.011603093 0.012535184 0.000864119 -0.000977460 -0.005442805 0.000160694 0.008917042 0.005958982 -0.007428032 0.009920405 0.009365983 -0.008602977 0.008538159 -0.006907564 -0.000247015 0.000465836 -0.003979578 0.006159166 0.010889148 0.008081438 0.016630433 0.003187780 -0.000216565 -0.003839886 -0.011064323 0.011911937 0.029383785 0.009447475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -363.724003758762 -363.724110215633 -0.000106456871 -363.724109108432 0.000001107201 -363.724111595514 -0.000002487082 -363.724209225343 -0.000097629829 -363.724209243264 -0.000000017921 -363.724209274848 -0.000000031584 -363.724209278291 -0.000000003443 -363.724209279075 -0.000000000784 -363.724209279082 -0.000000000007 -363.724209279080 0.000000000002 -363.724209279 11 3.620013162079e+02 -1.466745935394e+03 4.333657729569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10114761. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -18.759878 -18.758038 -13.986908 -9.944291 -9.941377 -9.923507 -9.919253 -0.925027 -0.923977 -0.826138 -0.687824 -0.633011 -0.556598 -0.547012 -0.465777 -0.449559 -0.436969 -0.406687 -0.402354 -0.380562 -0.349727 -0.341931 -0.323778 -0.314935 -0.280513 -0.271127 -0.219059 -0.218058 -0.173532 0.025176 0.041269 0.065079 0.099692 0.105482 0.120357 0.128794 0.134344 0.155434 0.162798 0.169613 0.178276 0.190300 0.207207 0.212702 0.230258 0.239226 0.249773 0.282797 0.292132 0.293628 0.333061 0.334283 0.355815 0.371507 0.386995 0.429171 0.455451 0.499302 0.584684 0.617816 0.654126 0.697995 0.703366 0.745392 0.796754 0.811968 0.848078 0.863520 0.881284 0.921367 0.941712 0.960999 0.973972 0.994949 1.031202 1.049305 1.079807 1.119859 1.141582 1.146877 1.222058 1.272617 1.490073 1.620554 1.644965 22.469766 22.530026 22.595722 22.622090 31.495828 41.472264 41.474554 29.119405 29.119312 22.049545 15.959921 15.959668 15.958699 15.958494 2.544187 2.540879 1.785404 1.568648 1.744754 1.496122 1.451449 1.379364 1.568647 1.239869 1.140933 1.243758 1.567326 1.352790 1.628877 1.261181 1.252227 2.062480 2.004565 2.167183 2.210656 1.664313 1.535461 1.424293 1.185308 1.297240 1.441779 1.328311 1.505505 1.243918 1.448368 1.504395 1.533793 1.314150 1.539628 1.361905 1.465750 1.683737 1.509152 1.435561 1.004571 1.139838 1.116491 2.169225 1.715265 2.321332 1.889966 1.382208 2.778462 2.786318 2.069721 2.106856 2.332128 2.520724 2.552011 2.392859 2.524712 2.672160 2.521744 3.115083 3.000776 3.202888 3.054786 2.693517 2.677997 2.974631 2.919484 2.476245 2.555975 2.583681 2.573099 2.583914 2.735883 2.836647 2.878912 3.888288 4.666915 4.426089 57.405934 57.409122 57.379461 57.382649 80.073287 105.853038 105.852728 3.620013162079D+02 PT279.200S 2017-04-16T02:13:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C H H H H H H H H H H H -0.440857 -0.420135 -0.272474 -0.362844 -0.386313 -0.342158 -0.340371 0.234900 0.198006 0.170470 0.242738 0.234409 0.174676 0.211338 0.241390 0.175908 0.348293 0.333026 0.00000 -9.92351 -9.91925 -0.92503 -0.92398 -0.82614 -0.68782 -0.63301 -0.55660 -0.54701 -0.46578 -0.44956 -0.43697 -0.40669 -0.40235 -0.38056 -0.34973 -0.34193 -0.32378 -0.31493 -0.28051 -0.27113 -0.21906 -0.21806 -0.17353 0.02518 0.04127 0.06508 0.09969 0.10548 0.12036 0.12879 0.13434 0.15543 0.16280 0.16961 0.17828 0.19030 0.20721 0.21270 0.23026 0.23923 0.24977 0.28280 0.29213 0.29363 0.33306 0.33428 0.35581 0.37151 0.38700 0.42917 0.45545 0.49930 0.58468 0.61782 0.65413 0.69800 0.70337 0.74539 0.79675 0.81197 0.84808 0.86352 0.88128 0.92137 0.94171 0.96100 0.97397 0.99495 1.03120 1.04930 1.07981 1.11986 1.14158 1.14688 1.22206 1.27262 1.49007 1.62055 1.64497 22.46977 22.53003 22.59572 22.62209 31.49583 41.47226 41.47455 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 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 -18.75988 -18.75804 -13.98691 -9.94429 -9.94138 -9.92351 -9.91925 -0.92503 -0.92398 -0.82614 -0.68782 -0.63301 -0.55660 -0.54701 -0.46578 -0.44956 -0.43697 -0.40669 -0.40235 -0.38056 -0.34973 -0.34193 -0.32378 -0.31493 -0.28051 -0.27113 -0.21906 -0.21806 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-0.05390 0.08478 -0.07656 0.04240 -0.04416 0.04541 0.05860 0.02086 -0.00133 -0.01486 -0.05628 0.10921 -0.00160 -0.00652 -0.04436 0.40658 0.88032 0.42222 -0.26711 0.02194 0.67031 -0.08982 0.52330 0.71562 0.34100 0.07928 0.27898 0.39737 0.02777 0.15157 -0.00174 -0.06395 -0.03289 -0.04703 -0.37110 0.03451 -0.27783 -0.27254 0.18283 0.34996 -0.13137 -0.16359 0.05540 0.14337 -0.16303 0.05103 0.05436 -0.07987 0.09176 0.18566 -0.51467 -0.34608 1.75155 -0.13149 -0.05093 0.23136 0.21650 -0.39574 0.50367 0.69158 -0.16810 -0.28073 0.28445 -0.01951 -0.17769 0.45442 -0.05152 -0.17569 -0.11710 -0.23883 -0.14410 -0.01267 -0.00743 0.01928 -0.01877 -0.01479 -0.01123 -0.03316 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13237 0.85950 0.94512 0.91771 0.95734 1.12055 1.35434 0.20621 0.42862 0.53856 1.13238 0.85948 0.94870 0.90722 1.10745 1.16360 1.15914 0.39596 0.37997 0.38600 1.15933 0.83108 0.83021 0.75609 0.89170 1.02427 1.13251 0.09258 0.27272 0.32140 1.17433 0.81427 0.73580 0.60151 0.80465 0.87588 0.95172 0.01799 0.11197 0.25397 1.17435 0.81428 0.73614 0.60326 0.81303 0.87355 0.94043 0.03842 0.12793 0.23857 1.17444 0.81421 0.74608 0.61183 0.75787 0.86001 0.95500 0.05865 0.13146 0.21108 1.17443 0.81421 0.74500 0.60555 0.74440 0.86175 0.96943 0.05819 0.10807 0.23760 0.51438 0.25846 0.51137 0.28294 0.51170 0.32016 0.51401 0.25263 0.50660 0.25273 0.51563 0.30758 0.51411 0.27442 0.51550 0.24539 0.51491 0.31207 0.49011 0.16274 0.49087 0.17822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C H H H H H H H H H H H -0.460315 -0.439911 -0.311898 -0.342098 -0.359961 -0.320632 -0.318638 0.227153 0.205689 0.168137 0.233354 0.240675 0.176789 0.211471 0.239116 0.173016 0.347147 0.330907 0.00000 6.14581200e-01 4.43510910e-01 7.90277565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5621 1.1273 2.0087 2.7831 -48.9921 -43.3102 -42.3485 8.9384 -7.2261 0.1524 -4.1085 1.5734 2.5351 8.9384 -7.2261 0.1524 78.5519 -1.7162 -4.4549 -6.3550 19.5338 14.9191 -4.2488 0.4812 0.3463 4.9769 -1624.8571 -132.1005 -73.5460 146.2912 -120.9464 -0.2641 0.8654 -1.7165 0.2994 -287.7720 -282.2240 -29.1757 -23.0313 -2.9427 0.7433 0 -363.7242093 3.37E-9 5.596E-5 -3.0545522,1.1697772,1.8847749,6.6454688,-5.372457,0.1132731 C01 [X(C4H11N1O2)] 0.6145812 0.4435109 0.7902776 @ -0.000158811 0.000076950 0.000080403 0.000084915 0.000087091 -0.000017362 -0.000048465 0.000106164 -0.000064308 0.000037678 -0.000135487 0.000016795 0.000004284 -0.000081896 0.000020893 0.000161775 -0.000086521 -0.000036902 -0.000130839 -0.000027623 -0.000021672 -0.000002310 0.000025676 -0.000024527 -0.000031903 0.000012581 -0.000010509 0.000020612 0.000002418 0.000005417 -0.000004504 0.000016247 -0.000009321 0.000016838 -0.000020849 0.000037770 0.000012107 0.000001701 0.000025939 -0.000011178 0.000041221 0.000011317 0.000044149 0.000018406 -0.000001356 -0.000010388 -0.000011871 0.000015884 0.000015987 0.000018715 -0.000059437 0.000000053 -0.000042922 0.000030975 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000008113 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25980.inp" -scrdir="/scratch/" chk=000008113-Freq.chk nprocshared=8 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 000008113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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| 0.000171 0.000058 0.013408 0.002916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.788107e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.6546395306 92 212 92 29 29 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 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.379489 0.000000 3.722320 3.783719 0.000000 2.404010 4.985403 1.478599 0.000000 4.897294 2.495435 1.474908 2.495790 0.000000 1.472167 6.227423 2.467479 1.532640 3.818434 0.000000 6.174947 1.469842 2.475561 3.833188 1.540470 4.919090 0.000000 2.668939 5.054147 2.107960 1.105453 2.682075 2.159172 4.076245 0.000000 2.556564 5.322695 2.183900 1.116386 2.887206 2.163939 4.312999 1.786026 0.000000 5.187538 2.709569 2.179567 2.857752 1.123591 4.291933 2.182513 3.119901 2.803890 0.000000 4.976959 2.750342 2.107024 2.701714 1.105817 4.059185 2.165730 2.413982 3.191294 1.787949 0.000000 4.018845 4.061598 1.029895 2.090608 2.087256 2.705553 2.692129 2.983502 2.522730 2.534697 2.982062 0.000000 2.137599 6.433654 2.698884 2.181103 4.135390 1.113582 5.054631 3.086165 2.559865 4.528739 4.630620 2.494920 0.000000 2.147921 6.306040 2.735304 2.170543 4.062257 1.108869 4.968706 2.463984 3.082299 4.770594 4.168676 3.086976 1.803177 0.000000 6.310481 2.053804 2.762463 4.110370 2.180208 4.992996 1.100552 4.236207 4.817779 3.096883 2.471861 3.082617 5.195037 4.795434 0.000000 6.377883 2.137179 2.705191 4.137938 2.189731 5.056244 1.113768 4.636995 4.520605 2.584490 3.092878 2.478597 4.943523 5.186296 1.795592 0.000000 0.989444 8.196682 4.471902 3.279004 5.742178 2.029860 6.929865 3.550738 3.500303 6.097518 5.839150 4.675527 2.442085 2.402012 6.978499 7.076908 0.000000 7.510149 0.990906 4.023721 5.112070 2.669855 6.446753 2.021146 5.242917 5.239956 2.454005 3.036131 4.219268 6.607332 6.686487 2.884153 2.432093 8.375775 0.000000 C4H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/rA:18OONCCCCHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 14.1656048 0.7303521 0.7112520 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= 2080 NPrTT= 10333 LenC2= 1980 LenP2D= 7163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -363.562061550962 -363.588712012040 -0.026650461078 -363.716984707514 -0.128272695474 -363.721737240568 -0.004752533054 -363.724056206221 -0.002318965653 -363.724136583329 -0.000080377108 -363.724138793727 -0.000002210398 -363.724203039435 -0.000064245708 -363.724203027387 0.000000012048 -363.724203093830 -0.000000066443 -363.724203096797 -0.000000002967 -363.724203097196 -0.000000000398 -363.724203097196 0.000000000000 -363.724203097199 -0.000000000004 -363.724203097 14 3.620013450881e+02 -1.466745983169e+03 4.333657954531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10114917. IVT= 45422 IEndB= 45422 NGot= 2818572288 MDV= 2809374086 LenX= 2809374086 LenY= 2809365181 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= 4278 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= 2818572012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10109267. 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= 4278 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= 3.21D-15 1.75D-09 XBig12= 5.50D+01 2.26D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.21D-15 1.75D-09 XBig12= 3.99D+00 3.36D-01. 54 vectors produced by pass 2 Test12= 3.21D-15 1.75D-09 XBig12= 8.27D-03 1.11D-02. 54 vectors produced by pass 3 Test12= 3.21D-15 1.75D-09 XBig12= 1.21D-06 1.26D-04. 22 vectors produced by pass 4 Test12= 3.21D-15 1.75D-09 XBig12= 4.06D-11 1.12D-06. 2 vectors produced by pass 5 Test12= 3.21D-15 1.75D-09 XBig12= 1.38D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.318 2.410 53.336 -1.008 -0.812 47.827 97.011 3.191 84.638 -0.168 -0.771 76.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205S 2017-04-16T02:13:58.000+02:00 -18.75988 -18.75804 -13.98691 -9.94429 -9.94138 -9.92351 -9.91925 -0.92503 -0.92398 -0.82614 -0.68782 -0.63301 -0.55660 -0.54701 -0.46578 -0.44956 -0.43697 -0.40669 -0.40235 -0.38056 -0.34973 -0.34193 -0.32378 -0.31493 -0.28051 -0.27113 -0.21906 -0.21806 -0.17353 0.02518 0.04127 0.06508 0.09969 0.10548 0.12036 0.12879 0.13434 0.15543 0.16280 0.16961 0.17828 0.19030 0.20721 0.21270 0.23026 0.23923 0.24977 0.28280 0.29213 0.29363 0.33306 0.33428 0.35581 0.37151 0.38700 0.42917 0.45545 0.49930 0.58468 0.61782 0.65413 0.69800 0.70337 0.74539 0.79676 0.81197 0.84808 0.86352 0.88128 0.92137 0.94171 0.96100 0.97397 0.99495 1.03120 1.04930 1.07981 1.11986 1.14158 1.14688 1.22206 1.27262 1.49007 1.62055 1.64496 22.46977 22.53003 22.59572 22.62209 31.49583 41.47227 41.47455 1-A. 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