Gaussian 09 GINC-KIMIK2100 CBGUSER 000151823 EM64L-G09RevD.01 2-Sep-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 134.07240000000002 0 1 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27433.inp" -scrdir="/scratch/" chk=000151823.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 000151823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 8 10 7 8 12 6 9 10 14 15 7 10 11 9 13 1.2207 1.2294 1.3666 1.3766 1.0154 1.371 1.2951 1.3754 1.0147 1.0153 1.3381 1.4646 1.0826 1.5039 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 10 10 14 4 4 7 3 3 6 1 1 3 4 4 8 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 12 12 9 14 15 15 7 10 10 6 11 11 3 9 9 8 13 13 5 6 6 121.4062 118.6139 119.9798 116.5636 120.8535 122.6275 116.519 124.6845 118.073 117.2425 119.4854 115.2322 125.2824 127.4136 118.4181 114.1683 123.692 120.857 115.451 124.7717 121.7515 113.4768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 7 7 12 12 9 9 6 6 14 14 15 15 4 4 10 10 4 4 7 7 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 6 6 9 9 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 9 6 11 6 11 1 9 1 9 7 10 8 13 2 6 2 6 3 11 3 11 2 5 2 5 4 13 4 13 0.0048 -179.9813 179.9982 0.0122 179.9989 -0.011 0.0055 179.9956 0.0053 179.9588 -0.0128 -179.9981 0.0018 179.9833 -179.9845 -0.0031 -0.0011 179.9834 -179.955 0.0296 -179.9819 0.036 -0.0249 179.993 -179.9932 -0.0071 0.0158 -179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2367 LenP2D= 8854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01199 0.01235 0.01531 0.01615 0.01640 0.02017 0.02017 0.02068 0.02095 0.02404 0.02459 0.02633 0.11312 0.16000 0.16071 0.16151 0.16363 0.21089 0.22746 0.23426 0.24840 0.25029 0.25437 0.28499 0.30463 0.33542 0.35758 0.38489 0.42062 0.45090 0.45171 0.45250 0.48400 0.50199 0.51003 0.55506 0.67244 0.90350 0.95133 RFO step: Lambda=-3.63746887D-05 EMin= 1.19928936D-02 1 2 3 0.00174811 0.00000233 0.00000000 0.00000217 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.39192 2.40449 2.60272 2.70645 1.93938 2.64888 2.51167 2.59951 1.92394 1.93214 2.62477 2.83955 2.06504 2.78875 2.06963 2.15921 2.10503 2.01895 2.07398 2.08575 2.06947 2.12796 2.11717 2.07178 2.09423 2.07841 2.09118 2.11359 2.11485 2.20904 1.95930 2.17830 2.07501 2.02988 2.17711 2.12283 1.98324 0.00000 3.14159 -3.14159 0.00000 -3.14157 -0.00004 0.00002 3.14155 0.00000 -3.14153 -0.00005 -3.14157 -0.00001 -3.14154 3.14158 0.00005 0.00003 -3.14156 3.14156 -0.00003 -3.14157 -0.00004 0.00009 -3.14157 -3.14159 -0.00007 0.00007 -3.14159 -0.00203 -0.00103 -0.00160 0.00129 -0.00018 -0.00220 0.00077 0.00012 -0.00025 -0.00005 0.00000 -0.00098 -0.00014 0.00016 -0.00006 -0.00010 0.00046 -0.00036 0.00021 -0.00002 0.00052 -0.00050 0.00043 0.00007 -0.00051 0.00018 -0.00014 -0.00004 0.00022 0.00009 -0.00030 -0.00042 -0.00004 0.00047 0.00005 0.00023 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00038 -0.00157 0.00162 -0.00003 -0.00049 0.00061 -0.00032 -0.00008 0.00003 0.00033 -0.00039 -0.00008 -0.00234 0.00000 0.00030 0.00137 -0.00167 0.00044 0.00003 -0.00143 0.00140 -0.00015 -0.00011 0.00026 -0.00035 0.00115 -0.00080 -0.00165 0.00159 0.00006 -0.00030 -0.00110 0.00140 -0.00023 -0.00079 0.00101 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00204 -0.00101 -0.00279 0.00280 -0.00030 -0.00434 0.00125 0.00033 -0.00055 -0.00004 0.00009 -0.00252 -0.00026 0.00147 -0.00024 -0.00017 0.00255 -0.00238 0.00071 -0.00033 0.00358 -0.00325 0.00101 0.00065 -0.00166 0.00024 -0.00036 0.00012 0.00049 0.00015 -0.00064 -0.00115 -0.00081 0.00196 0.00046 0.00124 -0.00170 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00010 -0.00011 0.00010 -0.00001 -0.00007 0.00012 -0.00005 0.00007 -0.00012 0.00007 -0.00012 -0.00004 -0.00004 0.00002 0.00002 -0.00010 0.00008 -0.00016 0.00002 0.00006 0.00023 -0.00016 0.00000 -0.00176 -0.00063 -0.00436 0.00442 -0.00034 -0.00483 0.00186 0.00002 -0.00063 -0.00001 0.00042 -0.00292 -0.00033 -0.00087 -0.00024 0.00013 0.00391 -0.00404 0.00114 -0.00030 0.00215 -0.00185 0.00087 0.00054 -0.00141 -0.00010 0.00079 -0.00069 -0.00116 0.00175 -0.00058 -0.00145 -0.00191 0.00336 0.00023 0.00046 -0.00069 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 0.00011 -0.00010 0.00010 -0.00001 -0.00007 0.00011 -0.00004 0.00007 -0.00011 0.00007 -0.00011 -0.00004 -0.00004 0.00002 0.00002 -0.00009 0.00008 -0.00015 0.00002 0.00006 0.00021 -0.00016 0.00000 2.39016 2.40387 2.59836 2.71087 1.93905 2.64405 2.51354 2.59952 1.92331 1.93213 2.62518 2.83664 2.06471 2.78788 2.06939 2.15933 2.10894 2.01491 2.07512 2.08545 2.07162 2.12612 2.11804 2.07232 2.09282 2.07831 2.09197 2.11290 2.11368 2.21078 1.95872 2.17685 2.07310 2.03324 2.17734 2.12329 1.98255 -0.00002 3.14157 3.14158 -0.00001 3.14152 0.00006 -0.00008 -3.14153 -0.00001 3.14159 0.00006 3.14157 0.00006 3.14153 -3.14153 -0.00006 -0.00001 3.14158 3.14158 -0.00002 3.14153 0.00005 -0.00006 -3.14154 -3.14153 0.00015 -0.00009 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002198 0.000527 0.005853 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060087e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 8 10 7 8 12 6 9 10 14 15 7 10 11 9 13 1.2657 1.2724 1.3773 1.4322 1.0263 1.4017 1.3291 1.3756 1.0181 1.0224 1.389 1.5026 1.0928 1.4757 1.0952 -DE/DX = -0.002|-DE/DX = -0.001|-DE/DX = -0.0016|-DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = -0.0022|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 7 8 6 10 10 14 4 4 7 3 3 6 1 1 3 4 4 8 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 12 12 9 14 15 15 7 10 10 6 11 11 3 9 9 8 13 13 5 6 6 123.7134 120.6093 115.6773 118.8303 119.5047 118.572 121.9233 121.3051 118.7045 119.9904 119.0843 119.8157 121.1 121.1718 126.5685 112.2597 124.8072 118.8894 116.3034 124.7393 121.6293 113.6314 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003 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 8 8 12 12 7 7 12 12 9 9 6 6 14 14 15 15 4 4 10 10 4 4 7 7 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 8 8 8 8 6 6 9 9 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 6 11 6 11 1 9 1 9 7 10 8 13 2 6 2 6 3 11 3 11 2 5 2 5 4 13 4 -0.0002 179.9997 180.0001 -0.0001 180.0013 -0.0023 0.0011 -180.0026 -0.0001 180.0035 -0.0028 180.001 -0.0008 180.0028 -180.0007 0.0028 0.0016 180.0018 179.9979 -0.0019 180.0014 -0.002 0.005 -179.9984 -180.0 -0.0037 0.004 -DE/DX = 0.0|-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 0 134.07240000000002 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 6.156940 0.000000 2.329618 4.094374 0.000000 3.533545 3.561614 2.791643 0.000000 6.106782 2.309068 4.711493 2.658189 0.000000 3.958979 2.356137 2.336296 1.371024 2.375197 0.000000 3.545906 2.727870 1.366590 2.399637 3.591552 1.338122 0.000000 1.220716 4.944148 1.376599 2.469800 4.943735 2.742584 2.392329 0.000000 2.345045 4.620226 2.419084 1.295101 3.953269 2.268275 2.712270 1.503905 0.000000 5.423529 1.229404 3.660225 2.431977 1.375387 1.464560 2.393678 4.206543 3.601676 0.000000 4.397793 2.483808 2.073838 3.401746 4.019655 2.153121 1.082556 3.334618 3.794434 2.666853 0.000000 2.627189 4.673722 1.015384 3.806504 5.602317 3.245837 2.056124 2.079172 3.364266 4.449214 2.316011 0.000000 2.559413 5.609829 3.394224 2.086586 4.619816 3.291420 3.812621 2.213302 1.101472 4.515263 4.894233 4.260036 0.000000 7.118525 2.600605 5.649037 3.668488 1.014680 3.324167 4.455392 5.948994 4.963329 2.086311 4.727999 6.499549 5.594042 0.000000 5.806591 3.219196 4.788705 2.274749 1.015312 2.553380 3.884460 4.730615 3.511159 2.104378 4.531213 5.756917 3.975767 1.726386 0.000000 3.7393640 0.8748280 0.7089650 -10.02787 -10.00831 -9.98412 -9.96636 -9.95660 -1.00360 -0.97336 -0.94143 -0.89590 -0.83167 -0.74380 -0.65368 -0.64521 -0.58312 -0.54175 -0.51254 -0.48812 -0.45582 -0.44518 -0.43053 -0.41214 -0.39092 -0.37840 -0.35395 -0.34185 -0.33188 -0.27337 -0.23496 -0.22767 -0.22419 -0.20942 -0.11024 -0.07740 0.00697 0.01843 0.07556 0.08247 0.10831 0.11727 0.13075 0.13283 0.15887 0.18359 0.20092 0.22788 0.23085 0.24786 0.26673 0.27854 0.27933 0.30041 0.30493 0.31728 0.33435 0.35388 0.36378 0.38769 0.40118 0.40675 0.42576 0.44453 0.47068 0.47301 0.49079 0.50353 0.53209 0.54595 0.57653 0.60779 0.64012 0.66084 0.69380 0.73405 0.74584 0.74905 0.77601 0.78972 0.79688 0.81773 0.83086 0.86564 0.89971 0.92100 0.94184 0.96916 1.01325 1.05070 1.12186 1.20123 1.26152 1.30426 1.41469 1.48518 1.66304 1.67221 22.27476 22.37233 22.52946 22.54319 22.67508 31.40648 31.46430 31.51718 41.53983 41.55482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75753 -18.73641 -14.09128 -14.04060 -14.01721 -10.02787 -10.00831 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13245 0.85923 0.97345 0.83366 1.06564 1.31313 1.02695 0.19802 0.43352 0.36478 1.13243 0.85928 0.96864 0.83811 1.25747 1.11272 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-128.1776 -0.0422 -31.7344 0.0030 0.0020 -0.0017 -262.6520 -247.0339 -79.9232 0.0117 0.0087 7.3512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 6.372963 0.000000 2.351580 4.242437 0.000000 3.657127 3.665078 2.786802 0.000000 6.296856 2.346508 4.793749 2.727449 0.000000 4.112649 2.425331 2.384534 1.401726 2.409831 0.000000 3.619361 2.866679 1.377298 2.432554 3.690639 1.388967 0.000000 1.265750 5.137737 1.432193 2.486689 5.055288 2.847482 2.477463 0.000000 2.450652 4.771854 2.414589 1.329120 4.056488 2.351212 2.764442 1.475743 0.000000 5.615270 1.272403 3.764172 2.499195 1.375600 1.502626 2.504717 4.350078 3.715329 0.000000 4.492346 2.571894 2.141912 3.426806 4.077237 2.165962 1.092773 3.457100 3.857162 2.729131 0.000000 2.536969 4.875786 1.026276 3.812854 5.721158 3.320934 2.095146 2.092410 3.343784 4.596064 2.444059 0.000000 2.715387 5.728374 3.404606 2.091060 4.677238 3.347313 3.859608 2.193093 1.095199 4.589528 4.952346 4.249292 0.000000 7.310477 2.606968 5.734236 3.742471 1.018106 3.356623 4.553833 6.064514 5.070874 2.075644 4.782229 6.625858 5.657087 0.000000 5.918266 3.237850 4.774970 2.261903 1.022443 2.512940 3.898996 4.739057 3.530144 2.069539 4.518073 5.770039 3.958736 1.784043 0.000000 3.6888885 0.8198548 0.6707752 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2359 LenP2D= 8774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -507.397823604124 -507.338420024471 0.059403579654 -507.431293716704 -0.092873692234 -505.195369656084 2.235924060620 -507.492678187254 -2.297308531170 -507.569686111164 -0.077007923910 -507.613592534506 -0.043906423342 -507.619176436253 -0.005583901747 -507.621401903960 -0.002225467708 -507.621470474897 -0.000068570937 -507.621478086290 -0.000007611393 -507.621480120975 -0.000002034684 -507.621479487670 0.000000633305 -507.621479352588 0.000000135082 -507.621479604358 -0.000000251770 -507.621479633086 -0.000000028728 -507.621479645122 -0.000000012036 -507.621479646042 -0.000000000919 -507.621479646093 -0.000000000052 -507.621479646100 -0.000000000007 -507.621479646101 -0.000000000001 -507.621479646 21 5.062572251111e+02 -2.188387644982e+03 6.742341958463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19639266. IVT= 56420 IEndB= 56420 NGot= 2818572288 MDV= 2799877304 LenX= 2799877304 LenY= 2799864763 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24503938e-01 2.47815574e-02 -4.64191860e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.069275269 -0.011777020 0.000027175 -0.033697085 -0.049598771 0.000029975 -0.002679399 -0.017766736 -0.000007070 -0.011279145 0.020376942 -0.000023848 -0.011247862 0.009351743 0.000006109 -0.030808962 0.013789243 0.000053326 0.021149054 -0.037872152 0.000005955 -0.034148768 0.047495038 -0.000038982 0.025787481 -0.003733677 0.000022826 0.005758437 0.045696956 -0.000075251 -0.010708434 -0.000848138 -0.000006135 0.008654674 -0.004591811 0.000000894 -0.001334108 -0.004011043 -0.000004268 -0.004509408 -0.005732393 0.000006977 0.009788256 -0.000778181 0.000002317 0.069275269 0.020674487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -507.639377038749 -507.639619434816 -0.000242396067 -507.639447052630 0.000172382186 -507.639679363969 -0.000232311339 -507.639691672043 -0.000012308074 -507.639684743370 0.000006928673 -507.639683426182 0.000001317187 -507.639684980054 -0.000001553872 -507.639684991957 -0.000000011903 -507.639685012374 -0.000000020416 -507.639685015887 -0.000000003513 -507.639685016006 -0.000000000119 -507.639685016027 -0.000000000021 -507.639685016033 -0.000000000007 -507.639685016 14 5.054236163123e+02 -2.165617762778e+03 6.633511584015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19637790. IVT= 56420 IEndB= 56420 NGot= 2818572288 MDV= 2799877304 LenX= 2799877304 LenY= 2799864763 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= 6105 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762872 -18.741538 -14.096330 -14.049962 -14.026730 -10.034270 -10.017695 -9.995842 -9.973432 -9.971036 -0.982651 -0.953628 -0.923949 -0.880844 -0.835378 -0.737877 -0.652370 -0.637786 -0.580619 -0.536199 -0.512205 -0.492610 -0.458757 -0.433825 -0.431195 -0.414439 -0.381764 -0.379391 -0.354211 -0.336373 -0.327748 -0.271125 -0.237573 -0.228525 -0.228107 -0.212711 -0.121330 -0.089000 -0.005552 0.020608 0.063114 0.067896 0.096849 0.105459 0.122697 0.129361 0.143727 0.167498 0.191345 0.201962 0.229139 0.235418 0.262159 0.267318 0.277879 0.294316 0.302653 0.308063 0.314059 0.345759 0.353514 0.375108 0.381462 0.400791 0.404186 0.429441 0.453702 0.465858 0.466020 0.495313 0.515297 0.538871 0.540668 0.570465 0.634165 0.656259 0.679451 0.712148 0.743585 0.747655 0.772160 0.785239 0.790423 0.810190 0.819919 0.843766 0.898976 0.911349 0.945350 0.964837 1.012688 1.043318 1.119684 1.193474 1.227659 1.293096 1.390796 1.480055 1.667936 1.670730 22.261361 22.346216 22.513654 22.543970 22.627842 31.390760 31.453664 31.502682 41.534516 41.547134 29.117609 29.118010 22.044477 22.045924 22.045573 15.957817 15.958023 15.955373 15.954596 15.954388 2.293805 2.444945 2.200237 2.117939 2.140513 1.843359 1.680408 1.836553 1.569813 1.572808 1.615363 1.546648 1.431841 1.210023 1.676345 1.545011 1.386874 2.410222 2.333672 1.532415 1.643672 2.042353 1.932240 2.265387 1.909544 2.378029 1.818833 1.941912 2.209153 1.252098 2.251509 1.445723 1.962179 1.359698 1.729130 1.548759 1.674085 1.704022 1.530392 2.269171 1.244491 1.802619 1.668005 1.629496 1.290731 1.830448 1.325656 2.312484 1.748816 2.281967 1.373855 2.378245 1.638485 1.455655 2.700623 2.143471 2.419726 2.021165 3.178215 2.590791 2.538406 2.050733 2.755550 2.824168 2.166063 2.151119 2.481141 2.741615 2.660317 2.678588 2.506458 2.624107 2.920833 2.551863 2.734991 2.659183 2.899354 2.809785 2.688232 3.067787 2.847252 2.825619 2.519356 2.770894 3.191560 3.088276 3.586324 3.926063 5.171848 5.137033 57.412628 57.412930 57.396646 57.387149 57.391428 80.074634 80.073785 80.067490 105.843902 105.845107 5.054236163123D+02 PT235.200S Sat Sep 2 14:33:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C H H H H H -0.200837 -0.253787 -0.296127 0.030104 -0.629737 0.103384 -0.226631 0.119386 -0.412716 0.178476 0.302186 0.348563 0.259259 0.328793 0.349685 0.00000 -10.03427 -10.01769 -9.99584 -9.97343 -9.97104 -0.98265 -0.95363 -0.92395 -0.88084 -0.83538 -0.73788 -0.65237 -0.63779 -0.58062 -0.53620 -0.51220 -0.49261 -0.45876 -0.43383 -0.43119 -0.41444 -0.38176 -0.37939 -0.35421 -0.33637 -0.32775 -0.27113 -0.23757 -0.22853 -0.22811 -0.21271 -0.12133 -0.08900 -0.00555 0.02061 0.06311 0.06790 0.09685 0.10546 0.12270 0.12936 0.14373 0.16750 0.19135 0.20196 0.22914 0.23542 0.26216 0.26732 0.27788 0.29432 0.30265 0.30806 0.31406 0.34576 0.35351 0.37511 0.38146 0.40079 0.40419 0.42944 0.45370 0.46586 0.46602 0.49531 0.51530 0.53887 0.54067 0.57046 0.63416 0.65626 0.67945 0.71215 0.74359 0.74766 0.77216 0.78524 0.79042 0.81019 0.81992 0.84377 0.89898 0.91135 0.94535 0.96484 1.01269 1.04332 1.11968 1.19347 1.22766 1.29310 1.39080 1.48006 1.66794 1.67073 22.26136 22.34622 22.51365 22.54397 22.62784 31.39076 31.45366 31.50268 41.53452 41.54713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76287 -18.74154 -14.09633 -14.04996 -14.02673 -10.03427 -10.01769 -9.99584 -9.97343 -9.97104 -0.98265 -0.95363 -0.92395 -0.88084 -0.83538 -0.73788 -0.65237 -0.63779 -0.58062 -0.53620 -0.51220 -0.49261 -0.45876 -0.43383 -0.43119 -0.41444 -0.38176 -0.37939 -0.35421 -0.33637 -0.32775 -0.27113 -0.23757 -0.22853 -0.22811 -0.21271 -0.12133 -0.08900 -0.00555 0.02061 0.06311 0.06790 0.09685 0.10546 0.12270 0.12936 0.14373 0.16750 0.19135 0.20196 0.22914 0.23542 0.26216 0.26732 0.27788 0.29432 0.30265 0.30806 0.31406 0.34576 0.35351 0.37511 0.38146 0.40079 0.40419 0.42944 0.45370 0.46586 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0.08173 0.16554 0.17413 -0.00072 0.00000 0.07278 -0.02249 0.00000 -0.02001 0.08041 -0.00001 0.00000 -0.00387 0.00000 -0.01678 0.00000 -0.04378 0.00000 0.00000 0.00000 0.00011 0.00004 -0.11711 -0.03319 0.08155 -0.04896 0.08280 0.05640 -0.08888 -0.03354 -0.04265 0.00001 -0.05066 0.00471 0.08318 0.00001 0.06441 0.00002 0.02787 -0.02666 -0.04934 0.00001 -0.04210 0.04126 -0.00010 -0.09192 0.04803 -0.09858 -0.00252 0.18166 -0.19072 0.03414 0.00000 -0.00146 -0.09353 0.00000 0.20489 0.20139 0.03696 0.00017 -0.23365 0.16866 0.00007 -0.06740 0.07860 0.12594 -0.01626 0.16807 0.04986 0.26206 0.61846 -0.09247 0.58908 0.86746 -0.15599 -0.09337 -0.38526 0.43668 -0.08447 0.06791 0.21936 0.00766 -0.00146 0.00409 -0.00338 -0.00383 0.00259 -0.00854 0.00313 0.00106 0.00662 0.00000 0.00013 0.00053 -0.00138 0.00037 0.00002 -0.00001 0.00016 -0.00044 0.00029 -0.00359 -0.01191 0.00079 0.00471 0.00321 0.00982 0.00503 0.00539 0.01216 0.03563 0.08395 0.06373 0.00779 0.00000 0.03300 0.00380 0.00000 -0.01694 0.09747 -0.00001 0.00000 0.07942 0.00000 -0.06591 -0.00001 -0.01128 0.00000 0.00000 0.00001 0.02857 0.00025 -0.68988 -0.27652 1.27976 -0.51560 0.91367 0.55105 -0.26084 -0.69396 -0.65744 0.00002 -0.17415 0.32287 0.47469 0.00002 0.19533 0.00002 -0.36981 -0.43670 -0.36988 0.00008 -0.00139 0.41497 -0.00038 -0.48836 0.12863 0.01792 -0.00380 0.26914 -0.54274 -0.00798 -0.00045 -0.29841 -0.29777 0.00004 0.37002 1.01265 0.67570 -0.00092 1.29809 0.57341 -0.00037 0.85673 0.27400 -1.33268 0.14403 -0.10945 -0.23327 -0.22058 -2.29903 0.59174 -0.93659 -0.38031 0.19011 -0.44346 0.34929 -0.82446 0.82143 0.05470 -0.07420 -0.00978 0.01046 0.00291 0.01182 -0.00337 -0.02127 -0.00299 0.05019 0.00009 0.01067 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13255 0.85915 0.97750 0.85539 1.02567 1.31007 1.03190 0.21306 0.44973 0.37845 1.13252 0.85920 0.97287 0.85669 1.23827 1.09537 1.04176 0.39185 0.29738 0.39147 1.15923 0.83106 0.83844 0.72037 0.99565 1.00505 1.09995 0.04753 0.18890 0.44147 1.15977 0.83030 0.88836 0.75550 1.01416 1.09824 0.80446 -0.01582 0.20084 0.28262 1.15912 0.83129 0.82665 0.73239 0.99798 0.97985 1.16595 0.21151 0.18431 0.53025 1.17430 0.81419 0.76378 0.36074 0.90976 0.85334 0.84415 -0.05499 -0.02382 0.24238 1.17441 0.81419 0.77124 0.45610 0.83254 1.00224 0.74630 0.06443 0.16577 0.18376 1.17453 0.81421 0.79419 0.21839 0.87232 0.85889 0.76662 0.03517 0.12785 0.17416 1.17442 0.81418 0.77488 0.51636 0.87651 0.95327 0.75452 0.10394 0.19466 0.21023 1.17454 0.81411 0.79383 0.21204 0.89825 0.85037 0.74134 0.14687 0.02472 0.16827 0.50319 0.19353 0.48444 0.16375 0.50939 0.23318 0.48778 0.17529 0.47920 0.16561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C H H H H H -0.233464 -0.277390 -0.327655 -0.018423 -0.619294 0.116175 -0.210973 0.163678 -0.372965 0.175668 0.303286 0.351810 0.257434 0.336924 0.355189 0.00000 -2.85388214e-01 1.41746295e-01 -2.53251366e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7254 0.3603 -0.0001 0.8099 -73.4019 -48.2257 -58.4744 -13.2827 -0.0002 0.0005 -13.3679 11.8083 1.5596 -13.2827 -0.0002 0.0005 -67.0011 -8.1690 -0.0017 15.5956 34.6704 0.0010 4.1091 -1.7271 -0.0012 0.0001 -1704.5219 -332.2917 -56.1890 -133.7408 0.0016 -27.6901 -0.0018 0.0053 -0.0053 -278.9985 -263.9866 -81.3736 0.0016 0.0002 7.8584 0 -507.639685 7.439E-9 0.001 -9.9387171,8.7791804,1.1595366,-9.8753671,-0.0001205,0.0003693 C01 [X(C5H5N3O2)] -0.2853882 0.1417463 -0.0000253 @ -0.002026222 0.000103914 0.000002843 0.000471181 0.000918729 -0.000002976 -0.002790816 -0.001684069 0.000001671 -0.001861440 -0.002153022 -0.000002471 0.000419301 -0.000273936 -0.000001970 0.000345907 0.002419717 -0.000005881 0.001247476 0.000141290 0.000001154 0.002911474 0.000600867 -0.000008687 0.001062432 0.000419846 0.000008005 0.000262196 -0.001540704 0.000009492 0.000113853 0.000097446 0.000000124 0.000269243 0.000381130 0.000000291 -0.000248264 0.000069430 -0.000001449 0.000272486 0.000220448 -0.000000554 -0.000448806 0.000278914 0.000000407 134.07240000000002 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000151823 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27984.inp" -scrdir="/scratch/" chk=000151823-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 000151823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 0 2 2 2 0 0 0 0 0 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 (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| 0.002892 0.000999 0.008159 0.003096 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.335029e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.2033047385 110 260 110 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 6.372962 0.000000 2.351580 4.242437 0.000000 3.657127 3.665078 2.786803 0.000000 6.296855 2.346508 4.793749 2.727449 0.000000 4.112649 2.425330 2.384534 1.401727 2.409831 0.000000 3.619361 2.866678 1.377299 2.432554 3.690639 1.388966 0.000000 1.265749 5.137736 1.432193 2.486689 5.055287 2.847482 2.477463 0.000000 2.450651 4.771854 2.414589 1.329121 4.056488 2.351213 2.764442 1.475743 0.000000 5.615269 1.272403 3.764172 2.499195 1.375599 1.502626 2.504716 4.350077 3.715330 0.000000 4.492346 2.571893 2.141912 3.426807 4.077237 2.165962 1.092774 3.457101 3.857162 2.729132 0.000000 2.536969 4.875785 1.026276 3.812854 5.721157 3.320934 2.095146 2.092409 3.343784 4.596064 2.444060 0.000000 2.715387 5.728374 3.404606 2.091060 4.677238 3.347314 3.859608 2.193093 1.095199 4.589529 4.952347 4.249291 0.000000 7.310477 2.606968 5.734236 3.742471 1.018106 3.356623 4.553832 6.064513 5.070874 2.075644 4.782229 6.625858 5.657088 0.000000 5.918266 3.237851 4.774970 2.261902 1.022443 2.512941 3.898996 4.739057 3.530144 2.069539 4.518074 5.770039 3.958737 1.784043 0.000000 C5H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,9,6,8,10,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,10.1/rA:15O1O1NN2NC3C3C3C3C3HHHHH/rB:;;;;s4;s3s6;s1s3;s4s8;s2s5s6;s7;s3;s9;s5;s5;/rC:;;;;;;;;;;;;;;; 3.6888882 0.8198549 0.6707752 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= 2485 NPrTT= 13105 LenC2= 2359 LenP2D= 8774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -507.413519387148 -507.337087775666 0.076431611482 -507.459107537861 -0.122019762194 -505.029351691780 2.429755846081 -507.504847900360 -2.475496208580 -507.586496481106 -0.081648580746 -507.630845133026 -0.044348651919 -507.636791610992 -0.005946477967 -507.639526690750 -0.002735079758 -507.639657301212 -0.000130610463 -507.639667118207 -0.000009816995 -507.639670604085 -0.000003485878 -507.639699422795 -0.000028818710 -507.639698746770 0.000000676025 -507.639699575428 -0.000000828657 -507.639699574534 0.000000000894 -507.639699587630 -0.000000013096 -507.639699590380 -0.000000002751 -507.639699590537 -0.000000000157 -507.639699590552 -0.000000000015 -507.639699590556 -0.000000000004 -507.639699591 21 5.054235330703e+02 -2.165617627441e+03 6.633510900415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19637970. IVT= 56600 IEndB= 56600 NGot= 2818572288 MDV= 2799877124 LenX= 2799877124 LenY= 2799864583 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19628242. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.55D-15 2.08D-09 XBig12= 4.11D+02 1.46D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.55D-15 2.08D-09 XBig12= 2.08D+02 4.04D+00. 45 vectors produced by pass 2 Test12= 5.55D-15 2.08D-09 XBig12= 1.02D+00 1.24D-01. 45 vectors produced by pass 3 Test12= 5.55D-15 2.08D-09 XBig12= 8.63D-04 5.40D-03. 39 vectors produced by pass 4 Test12= 5.55D-15 2.08D-09 XBig12= 2.78D-07 6.48D-05. 9 vectors produced by pass 5 Test12= 5.55D-15 2.08D-09 XBig12= 2.25D-11 6.53D-07. 2 vectors produced by pass 6 Test12= 5.55D-15 2.08D-09 XBig12= 2.70D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 230 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.421 -2.242 86.033 0.001 0.001 32.507 291.170 -23.055 204.379 0.004 0.004 46.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT250.200S Sat Sep 2 14:34:39 2017 -18.76287 -18.74154 -14.09633 -14.04997 -14.02673 -10.03427 -10.01770 -9.99584 -9.97343 -9.97104 -0.98265 -0.95363 -0.92395 -0.88084 -0.83538 -0.73788 -0.65237 -0.63779 -0.58062 -0.53620 -0.51221 -0.49261 -0.45876 -0.43383 -0.43120 -0.41444 -0.38177 -0.37939 -0.35421 -0.33637 -0.32775 -0.27113 -0.23757 -0.22853 -0.22811 -0.21271 -0.12133 -0.08900 -0.00555 0.02060 0.06311 0.06789 0.09685 0.10546 0.12270 0.12936 0.14373 0.16750 0.19135 0.20196 0.22913 0.23542 0.26215 0.26732 0.27787 0.29432 0.30266 0.30806 0.31406 0.34575 0.35351 0.37511 0.38146 0.40079 0.40419 0.42943 0.45370 0.46586 0.46602 0.49531 0.51530 0.53887 0.54067 0.57046 0.63416 0.65625 0.67946 0.71215 0.74358 0.74765 0.77216 0.78524 0.79041 0.81019 0.81992 0.84376 0.89897 0.91134 0.94535 0.96484 1.01268 1.04330 1.11969 1.19347 1.22765 1.29309 1.39080 1.48006 1.66794 1.67074 22.26136 22.34621 22.51365 22.54397 22.62784 31.39076 31.45366 31.50268 41.53452 41.54713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C H H H H H -0.233467 -0.277394 -0.327698 -0.018457 -0.619286 0.116209 -0.210935 0.163703 -0.372954 0.175646 0.303284 0.351810 0.257425 0.336921 0.355193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.233467 -0.277394 0.024112 -0.018457 0.072828 0.116209 0.092349 0.163703 -0.115528 0.175646 0.00000 -2.89639414e-01 -1.32829635e-01 2.61613940e-05 1.29421169e+02 -2.24184197e+00 8.60328828e+01 1.14178719e-03 1.39850370e-03 3.25066581e+01 -0.0014 -0.0012 -0.0008 7.6315 12.4040 12.4453 93.8101 102.6014 180.1023 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 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 93.7885 102.5975 180.1023 252.4448 338.2195 404.9109 406.7174 483.9103 499.6893 546.4825 585.8057 616.6773 676.7504 694.8296 710.7926 776.7938 788.6974 796.1981 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