Gaussian 09 GINC-KIMIK2109 CBGUSER 000012254 EM64L-G09RevD.01 17-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 80.0449 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32016.inp" -scrdir="/scratch/" chk=000012254.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 000012254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 4 6 9 6 13 14 5 7 8 10 11 12 1.2298 1.4448 1.3882 1.0152 1.3833 1.0144 1.0145 1.5148 1.0943 1.0943 1.0949 1.0949 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 6 13 2 2 2 5 5 7 4 4 4 10 10 11 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 13 14 14 5 7 8 7 8 8 10 11 12 11 12 12 2 3 3 123.383 118.1065 118.5105 121.6999 121.1753 117.1247 111.4877 107.5722 107.5828 110.9174 110.9147 108.209 112.9728 112.9773 107.9856 111.8009 105.202 105.2042 125.2339 122.816 111.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 4 4 9 9 13 13 14 14 2 2 2 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 8 5 7 8 1 3 1 3 1 2 1 2 10 11 12 10 11 12 10 11 12 0.0048 121.8171 -121.811 179.9982 -58.1895 58.1824 -0.0066 -179.9784 -180.0 0.0282 -179.9807 -0.0081 0.0064 179.9791 -64.0848 64.0765 179.9985 176.0599 -55.7789 60.1431 55.7822 -176.0565 -60.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1361 LenP2D= 5258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.44D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.01099 0.01407 0.01848 0.01900 0.01913 0.01913 0.03978 0.04844 0.05120 0.05922 0.10578 0.13289 0.14033 0.15989 0.16000 0.16009 0.16112 0.16429 0.22219 0.24134 0.24894 0.30466 0.32648 0.33780 0.34252 0.34324 0.34345 0.35264 0.39902 0.45133 0.45213 0.45280 0.47038 0.52389 0.80747 RFO step: Lambda=-3.40301034D-06. 1 2 3 0.00226295 0.00000844 0.00000000 0.00000618 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.39555 2.80305 2.63816 1.93051 2.65627 1.92301 1.92067 2.91126 2.09797 2.09797 2.07946 2.07947 2.09219 2.24366 1.99592 2.04361 2.17757 2.02661 2.07901 2.03228 1.88482 1.88475 1.89561 1.89563 1.86394 1.95186 1.95184 1.88163 1.87024 1.90382 1.90379 2.19661 2.10507 1.98151 0.00001 2.13680 -2.13675 -3.14142 -1.00463 1.00501 -0.00132 -3.13973 3.14010 0.00169 -3.13973 -0.00113 0.00131 3.13991 -1.04886 1.04883 3.14156 3.10319 -1.08231 1.01043 1.08221 -3.10329 -1.01056 0.00027 -0.00070 -0.00064 -0.00010 -0.00021 -0.00003 -0.00002 -0.00049 0.00009 0.00009 0.00001 0.00000 -0.00035 0.00016 0.00006 -0.00021 0.00006 -0.00010 0.00004 0.00010 0.00003 0.00005 -0.00012 -0.00014 0.00008 -0.00002 -0.00002 -0.00003 0.00007 0.00000 0.00001 -0.00003 -0.00013 0.00016 0.00001 -0.00006 0.00007 -0.00001 -0.00007 0.00006 0.00008 -0.00010 0.00009 -0.00009 -0.00010 0.00007 -0.00007 0.00010 -0.00004 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00006 0.00003 0.00021 -0.00043 -0.00024 -0.00001 -0.00007 -0.00004 0.00003 0.00021 0.00011 0.00011 0.00006 0.00006 -0.00023 0.00005 -0.00019 0.00013 0.00026 -0.00056 0.00030 0.00031 -0.00008 -0.00009 0.00011 0.00011 -0.00044 -0.00004 -0.00004 -0.00015 -0.00066 0.00047 0.00046 0.00008 -0.00037 0.00029 -0.00001 0.00029 -0.00031 0.00001 0.00032 -0.00028 -0.00010 0.00013 -0.00012 0.00011 0.00013 -0.00009 0.00010 -0.00012 0.00045 -0.00045 0.00000 0.00025 -0.00066 -0.00020 0.00065 -0.00026 0.00019 0.00037 -0.00186 -0.00147 -0.00021 -0.00039 -0.00007 -0.00004 -0.00163 0.00030 0.00031 0.00007 0.00004 -0.00105 0.00067 0.00050 -0.00117 0.00052 -0.00087 0.00035 0.00040 0.00077 0.00102 -0.00122 -0.00124 0.00029 -0.00014 -0.00011 -0.00039 0.00064 -0.00002 0.00002 -0.00027 -0.00051 0.00080 0.00044 -0.00028 0.00097 -0.00042 -0.00114 0.00011 0.00431 -0.00565 0.00519 -0.00477 -0.00535 0.00404 -0.00403 0.00535 -0.00036 0.00029 -0.00001 -0.00069 -0.00004 -0.00033 0.00029 0.00094 0.00064 0.00059 -0.00229 -0.00172 -0.00022 -0.00046 -0.00011 -0.00002 -0.00141 0.00041 0.00042 0.00012 0.00010 -0.00127 0.00072 0.00031 -0.00103 0.00079 -0.00144 0.00065 0.00072 0.00069 0.00093 -0.00111 -0.00112 -0.00015 -0.00018 -0.00015 -0.00053 -0.00002 0.00045 0.00048 -0.00020 -0.00089 0.00108 0.00043 0.00001 0.00067 -0.00041 -0.00082 -0.00017 0.00421 -0.00552 0.00507 -0.00466 -0.00522 0.00394 -0.00394 0.00523 0.00009 -0.00017 -0.00001 -0.00044 -0.00070 -0.00054 0.00094 0.00068 0.00084 2.39614 2.80076 2.63645 1.93029 2.65581 1.92290 1.92065 2.90984 2.09838 2.09839 2.07958 2.07957 2.09092 2.24438 1.99623 2.04258 2.17836 2.02517 2.07966 2.03300 1.88550 1.88569 1.89450 1.89451 1.86379 1.95168 1.95169 1.88110 1.87022 1.90426 1.90428 2.19641 2.10417 1.98258 0.00044 2.13681 -2.13609 3.14136 -1.00545 1.00484 0.00290 3.13793 -3.13801 -0.00298 3.13824 0.00282 -0.00263 -3.13804 -1.04877 1.04866 3.14155 3.10276 -1.08300 1.00989 1.08314 -3.10262 -1.00972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000704 0.000173 0.008300 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.519201e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 4 6 9 6 13 14 5 7 8 10 11 12 1.2677 1.4833 1.3961 1.0216 1.4056 1.0176 1.0164 1.5406 1.1102 1.1102 1.1004 1.1004 1.1071 -DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 6 6 6 13 2 2 2 5 5 7 4 4 4 10 10 11 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 13 14 14 5 7 8 7 8 8 10 11 12 11 12 12 2 3 3 128.5521 114.3577 117.0902 124.7655 116.1162 119.1183 116.4413 107.9921 107.9885 108.6107 108.6116 106.796 111.8331 111.8323 107.8097 107.1569 109.0806 109.0794 125.8565 120.6113 113.5319 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 6 9 9 9 4 4 9 9 13 13 14 14 2 2 2 7 7 7 8 8 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 8 5 7 8 1 3 1 3 1 2 1 2 10 11 12 10 11 12 10 11 0.0005 122.4295 -122.4269 180.0102 -57.5608 57.5828 -0.0754 180.1065 -180.0853 0.0966 180.1068 -0.0645 0.0751 -180.0962 -60.095 60.0934 179.9982 177.8 -62.0116 57.8932 62.0059 -177.8057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.325810 0.000000 2.295626 2.297012 0.000000 2.899715 1.444804 3.672711 0.000000 2.482025 2.446557 4.152658 1.514847 0.000000 1.229812 1.388201 1.383308 2.494341 2.774850 0.000000 3.647375 2.059012 4.244293 1.094274 2.162369 3.186466 0.000000 3.647430 2.059133 4.244619 1.094255 2.162320 3.186539 1.772900 0.000000 3.203905 1.015161 2.421608 2.121315 3.384271 2.074362 2.446070 2.446183 0.000000 2.277145 2.783328 4.116167 2.188220 1.094915 2.788864 3.091803 2.518758 3.738082 0.000000 2.277081 2.783318 4.115921 2.188255 1.094890 2.788855 2.518844 3.091775 3.738104 1.813300 0.000000 3.543651 3.373804 5.234918 2.127469 1.097544 3.863377 2.471757 2.471650 4.216395 1.741746 1.741752 0.000000 3.204428 2.471987 1.014429 3.916459 4.708198 2.101752 4.364511 4.364947 2.158303 4.769877 4.769579 5.741883 0.000000 2.580293 3.246357 1.014532 4.553681 4.811337 2.096615 5.151283 5.151687 3.436139 4.654554 4.654186 5.908782 1.731126 0.000000 7.2462971 2.7266268 2.0328099 -9.86239 -0.95920 -0.84818 -0.80802 -0.67359 -0.58267 -0.52150 -0.50071 -0.47272 -0.41793 -0.40259 -0.35698 -0.34492 -0.32526 -0.30754 -0.30522 -0.21461 -0.19495 -0.18921 0.03487 0.03960 0.08853 0.10438 0.12361 0.13502 0.15708 0.17850 0.19147 0.20546 0.21410 0.23660 0.25865 0.26508 0.27582 0.29812 0.33415 0.36678 0.36875 0.37920 0.40858 0.46058 0.47275 0.51507 0.54500 0.57704 0.59314 0.63126 0.69052 0.80180 0.81192 0.82744 0.90770 0.91659 0.92337 0.95135 1.01810 1.02975 1.09554 1.09924 1.11723 1.15556 1.32031 1.34902 1.42949 1.72025 22.36669 22.52902 22.66661 31.44875 31.48670 41.57856 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 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 -18.70556 -14.00571 -14.00282 -10.01179 -9.92357 -9.86239 -0.95920 -0.84818 -0.80802 -0.67359 -0.58267 -0.52150 -0.50071 -0.47272 -0.41793 -0.40259 -0.35698 -0.34492 -0.32526 -0.30754 -0.30522 -0.21461 -0.19495 -0.18921 0.03487 0.03960 0.08853 0.10438 0.12361 0.13502 0.15708 0.17850 0.19147 0.20546 0.21410 0.23660 0.25865 0.26508 0.27582 0.29812 0.33415 0.36678 0.36875 0.37920 0.40858 0.46058 0.47275 0.51507 0.54500 0.57704 0.59314 0.63126 0.69052 0.80180 0.81192 0.82744 0.90770 0.91659 0.92337 0.95135 1.01810 1.02975 1.09554 1.09924 1.11723 1.15556 1.32031 1.34902 1.42949 1.72025 22.36669 22.52902 22.66661 31.44875 31.48670 41.57856 0.58054 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.10051 0.06619 0.01744 -0.00556 0.02343 -0.03020 0.01219 0.01948 0.00000 0.00197 0.00003 -0.05598 0.00623 -0.00005 0.03251 0.00000 0.00000 0.00535 0.00004 0.00989 0.00187 -0.00782 -0.00554 -0.00169 0.00186 0.03200 -0.00002 0.01803 0.00000 0.00863 0.00003 0.04517 0.01704 0.00000 -0.00288 -0.00821 0.00000 0.02017 0.00337 0.00246 -0.01221 0.00001 0.02734 0.00002 -0.00799 -0.02293 -0.00854 0.00000 -0.00017 0.00830 0.01555 0.00228 -0.00107 0.01505 0.01063 -0.02369 -0.00002 0.00617 0.00404 0.00000 0.01928 -0.03536 -0.02320 0.14241 -0.00659 0.00064 -0.00366 -0.00452 0.00204 -1.73064 0.45928 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.13354 0.08832 0.02327 -0.00744 0.03158 -0.04055 0.01636 0.02618 0.00001 0.00257 0.00004 -0.07472 0.00833 -0.00006 0.04366 0.00000 0.00000 0.00721 0.00005 0.01395 0.00212 -0.01097 -0.00692 -0.00243 0.00251 0.04211 -0.00003 0.02408 0.00000 0.01150 0.00004 0.05882 0.02320 0.00000 -0.00380 -0.01057 -0.00001 0.02689 0.00594 0.00285 -0.01802 0.00002 0.03778 0.00002 -0.01478 -0.02909 -0.01352 0.00001 -0.00017 0.01255 0.02381 0.00448 -0.00267 0.02207 0.01546 -0.03743 -0.00004 0.00959 0.00626 -0.00001 0.03251 -0.05863 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-0.11764 0.46141 -0.18748 0.79820 -0.19545 0.40559 -0.33489 0.00341 -0.62205 0.21150 -0.00009 -0.36030 0.40606 -0.47525 -0.00016 0.00358 0.00686 -0.00290 -0.00091 0.01410 -0.00218 0.00004 0.00058 0.00037 0.00032 0.00047 0.00010 0.00912 -0.00569 0.01600 0.01369 -0.02638 0.04302 0.00255 0.10070 0.00008 0.10820 -0.00002 0.06432 -0.00644 0.00002 0.00049 0.00000 -0.00003 -0.00424 0.00130 0.40204 1.03640 0.99464 -0.92000 0.14243 -1.22709 -0.30490 -0.00002 -0.27028 -0.00029 -0.33694 0.00010 0.19594 -0.13805 -0.00006 -0.76606 -0.37877 -0.00175 0.43443 -0.23787 -0.00867 -0.48773 0.00026 0.22797 0.00026 0.28547 -0.47067 -0.24005 0.00065 -1.95491 0.74551 -1.34395 -0.11920 -1.41101 0.35106 0.12938 0.65065 0.00311 -0.66438 0.08059 -0.00034 0.46262 -0.54430 0.33657 -0.19747 -0.01778 -0.02148 0.01428 -0.03518 -0.00851 -0.01687 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|14 H 1S|2S 1.13242 0.85929 0.96728 0.83388 1.29406 1.04734 1.08313 0.41729 0.23013 0.40537 1.15906 0.83134 0.82021 0.66472 0.96152 0.95749 1.22603 0.11454 0.12995 0.51781 1.15907 0.83136 0.82032 0.71731 0.95983 0.97571 1.22530 0.20180 0.19141 0.57814 1.17428 0.81433 0.73795 0.58481 0.77022 0.93088 0.95486 0.06448 0.12565 0.18639 1.17420 0.81433 0.72919 0.67040 0.91928 0.86141 0.94614 0.19076 0.09279 0.25715 1.17446 0.81458 0.79538 0.08425 0.85848 0.87741 0.78129 0.08803 0.07591 0.15195 0.52266 0.26619 0.52267 0.26617 0.50470 0.21166 0.51097 0.24391 0.51098 0.24390 0.51674 0.28782 0.49971 0.21211 0.48955 0.17590 1.1113 -4.1477 -0.0007 4.2940 -28.8372 -36.1581 -38.2779 -2.5172 -0.0030 -0.0004 5.5872 -1.7337 -3.8535 -2.5172 -0.0030 -0.0004 34.0312 -14.3481 0.0006 5.8827 -2.0482 -0.0085 -0.6386 2.4573 -0.0012 0.0005 -451.1961 -194.7278 -49.5698 8.3052 -0.0283 -6.4784 -0.0022 0.0039 -0.0008 -111.3598 -103.7529 -41.6624 0.0011 -0.0019 4.1683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.372603 0.000000 2.323257 2.343451 0.000000 3.065912 1.483312 3.781618 0.000000 2.855497 2.570726 4.445035 1.540571 0.000000 1.267672 1.396056 1.405637 2.594287 3.052937 0.000000 3.824858 2.109522 4.347178 1.110199 2.167386 3.288365 0.000000 3.825435 2.109475 4.348099 1.110199 2.167398 3.288308 1.782528 0.000000 3.245246 1.021581 2.451997 2.119853 3.470987 2.071606 2.445075 2.445148 0.000000 2.604257 2.875465 4.397661 2.201178 1.100402 3.034536 3.099560 2.539790 3.818526 0.000000 2.603317 2.875444 4.396667 2.201173 1.100409 3.034511 2.539805 3.099569 3.818431 1.770928 0.000000 3.949389 3.482100 5.513012 2.154640 1.107140 4.135742 2.455140 2.455206 4.263478 1.798100 1.798092 0.000000 3.261525 2.581753 1.017612 4.061307 5.006589 2.154675 4.499051 4.500206 2.261318 5.059278 5.058176 6.011259 0.000000 2.504913 3.258449 1.016375 4.627085 5.066866 2.065575 5.227794 5.229098 3.464011 4.897225 4.895744 6.166541 1.753607 0.000000 7.1448611 2.4081106 1.8428649 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1359 LenP2D= 5193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.79D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.253300519235 -303.163568800347 0.089731718887 -303.394336293745 -0.230767493397 -303.444433242176 -0.050096948432 -303.463249023255 -0.018815781078 -303.467465799982 -0.004216776728 -303.467672570326 -0.000206770344 -303.467680681061 -0.000008110735 -303.467646903204 0.000033777857 -303.467646547347 0.000000355857 -303.467647024942 -0.000000477594 -303.467647025012 -0.000000000070 -303.467647028712 -0.000000003700 -303.467647028851 -0.000000000139 -303.467647028855 -0.000000000004 -303.467647028855 -0.000000000001 -303.467647029 16 3.025037064761e+02 -1.213254536831e+03 3.556567241982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37228883e-01 -1.63181437e+00 -2.93229697e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 6 6 6 1 1 1 1 1 1 1 1 0.005783281 0.050717735 0.000024107 0.013150893 -0.001973791 0.000030325 0.021066600 -0.009709921 0.000010556 0.000674436 -0.002452233 -0.000017845 -0.031867042 0.007219563 0.000012691 0.011561908 -0.036357747 -0.000060380 -0.008967138 -0.002904978 -0.007002886 -0.008959127 -0.002913350 0.007012926 0.000205467 -0.003915867 0.000000257 0.004449187 0.002333317 -0.002265635 0.004452286 0.002336722 0.002253067 -0.011004264 -0.004110172 -0.000002974 0.002624779 -0.003143028 -0.000000113 -0.003171267 0.004873749 0.000005904 0.050717735 0.012335418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.481275626515 -303.481329702155 -0.000054075639 -303.481309665010 0.000020037145 -303.481339937672 -0.000030272662 -303.481340708388 -0.000000770716 -303.481340771938 -0.000000063550 -303.481340777640 -0.000000005702 -303.481340777753 -0.000000000114 -303.481340777759 -0.000000000005 -303.481340777760 -0.000000000001 -303.481340778 10 3.020330768341e+02 -1.197240388126e+03 3.479198488694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 -18.708817 -14.014555 -14.005664 -10.017008 -9.935616 -9.875199 -0.938647 -0.838076 -0.801362 -0.675786 -0.583494 -0.517817 -0.494901 -0.473235 -0.410332 -0.406532 -0.352070 -0.342991 -0.322546 -0.318023 -0.304262 -0.212258 -0.198120 -0.193835 0.023972 0.037839 0.083837 0.098094 0.120373 0.122974 0.145262 0.168457 0.181218 0.190906 0.192368 0.225951 0.255572 0.257260 0.279555 0.295909 0.323220 0.343461 0.354035 0.366764 0.399654 0.438347 0.460758 0.510056 0.511472 0.566539 0.577291 0.621953 0.696195 0.788127 0.800490 0.817531 0.896608 0.904106 0.919303 0.936785 1.004225 1.012980 1.071877 1.084018 1.111361 1.111976 1.293452 1.331784 1.420543 1.687627 22.345765 22.517230 22.634973 31.436331 31.479105 41.567714 29.117993 22.047333 22.046842 15.962591 15.960848 15.957347 2.358477 2.171984 1.981943 1.502477 1.551759 1.643233 1.451990 1.376365 0.979227 1.475255 1.343535 1.953179 1.639773 1.249151 1.088426 1.880487 1.904949 2.371374 2.298054 1.269759 1.294544 1.324474 1.106205 1.339610 1.362220 1.647191 1.314079 1.313010 0.901179 1.618064 1.275090 0.992071 1.360029 1.483265 1.881826 2.219478 1.539246 1.312313 2.008476 2.745684 2.233082 3.458249 2.021011 2.664757 2.175512 2.038075 2.236622 2.678606 2.619846 2.898934 2.872011 3.106491 3.106221 2.914297 2.964306 2.840784 2.528517 2.508924 2.587356 2.663443 3.307113 3.017778 3.450092 5.088780 57.398565 57.407069 57.379726 80.072251 80.075774 105.847429 3.020330768341D+02 PT171.900S 2017-04-17T01:44:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.270190 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0.00051 -0.10636 0.06990 -0.00068 -0.10684 0.05965 -0.75166 0.03308 0.28734 0.36903 0.26338 0.51194 0.00291 -0.68991 -0.00112 0.13890 -0.31861 0.46537 0.51161 0.03428 0.00305 0.00667 -0.00231 -0.00066 0.01470 -0.00171 0.00009 0.00067 0.00066 0.00065 0.00056 0.00017 0.00704 -0.00472 0.01759 0.01281 -0.02512 0.03315 -0.01899 0.09832 0.00017 0.10659 -0.00009 0.06281 -0.01903 0.00912 0.00009 -0.00004 -0.00019 -0.00293 0.00354 0.42475 0.84484 0.61699 -1.11165 -0.46697 -1.32554 -0.21018 0.00009 -0.12867 -0.00145 -0.17166 0.19261 -0.00302 -0.07509 0.00038 -0.51579 -0.30747 -0.55140 -0.00463 -0.47420 0.25008 -0.47801 0.20594 -0.00041 0.24729 0.00184 -0.50059 -0.33423 0.00515 1.28509 -1.21649 1.69225 -0.07813 -1.08518 -0.29898 0.38965 -0.92988 0.00043 -0.47665 0.00007 -0.01430 0.15620 -0.59348 -0.31672 -0.16658 -0.03240 -0.02377 0.01214 -0.04949 -0.00362 -0.01783 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|14 H 1S|2S 1.13249 0.85925 0.96975 0.85182 1.29206 1.01303 1.08529 0.45035 0.23312 0.41554 1.15911 0.83134 0.81913 0.68470 0.94473 0.95401 1.22033 0.11995 0.12421 0.51768 1.15909 0.83139 0.81958 0.72391 0.95059 0.97441 1.22345 0.20876 0.19434 0.58044 1.17436 0.81436 0.73477 0.60781 0.74841 0.92245 0.94528 0.06404 0.14263 0.17175 1.17423 0.81441 0.72796 0.67331 0.90719 0.85986 0.94388 0.17462 0.10315 0.25641 1.17455 0.81463 0.79641 0.11823 0.84157 0.86401 0.77089 0.10375 0.06246 0.16136 0.51570 0.27495 0.51571 0.27494 0.50296 0.21484 0.50855 0.24818 0.50854 0.24813 0.51024 0.29654 0.49553 0.21059 0.48836 0.17364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.302704 -0.375191 -0.665947 -0.325853 -0.635021 0.292131 0.209353 0.209352 0.282201 0.243265 0.243323 0.193213 0.293872 0.338004 0.00000 2.12981225e-01 -1.74511022e+00 -9.95205108e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5413 -4.4356 -0.0025 4.4685 -27.9714 -36.4173 -38.6560 -3.3345 -0.0082 0.0007 6.3768 -2.0690 -4.3077 -3.3345 -0.0082 0.0007 27.9156 -16.2251 -0.0268 3.7217 -4.1711 -0.0430 -2.2182 2.0299 -0.0138 0.0016 -496.9576 -198.1603 -50.1009 8.5918 -0.1134 -6.7932 0.0029 -0.0085 0.0100 -122.3858 -115.7872 -42.2460 0.0115 -0.0136 5.5557 0 -303.4813408 3.135E-9 2.661E-4 4.7409851,-1.5382809,-3.2027042,-2.4791409,-0.0061046,0.0005223 C01 [X(C3H8N2O1)] 0.2129812 -1.7451102 -0.0009952 @ -0.000004235 0.000273395 0.000169059 -0.000499525 0.000580037 0.000091032 -0.000106883 0.000049824 0.000102122 0.000762567 0.000210643 0.000034728 -0.000163099 -0.000400055 -0.000011670 -0.000120386 -0.001001131 -0.000433528 -0.000073689 0.000078272 -0.000121873 -0.000094496 0.000080744 0.000117064 0.000103034 0.000141292 0.000012960 -0.000043938 -0.000043370 0.000058254 -0.000045483 -0.000046864 -0.000050843 0.000352451 -0.000005034 0.000003427 0.000000984 0.000037828 0.000015180 -0.000067301 0.000044421 0.000014087 80.0449 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000012254 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0449 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-119951.inp" -scrdir="/scratch/" chk=000012254-Freq.chk nprocshared=24 mem=100GB #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 000012254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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| 0.000992 0.000261 0.004305 0.001724 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.133768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.8061169454 76 176 76 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.372603 0.000000 2.323257 2.343451 0.000000 3.065912 1.483311 3.781618 0.000000 2.855498 2.570726 4.445035 1.540570 0.000000 1.267672 1.396056 1.405637 2.594287 3.052937 0.000000 3.824859 2.109522 4.347179 1.110199 2.167386 3.288366 0.000000 3.825436 2.109475 4.348099 1.110199 2.167397 3.288307 1.782528 0.000000 3.245246 1.021582 2.451997 2.119853 3.470987 2.071605 2.445075 2.445149 0.000000 2.604257 2.875465 4.397661 2.201178 1.100402 3.034536 3.099560 2.539789 3.818526 0.000000 2.603317 2.875443 4.396667 2.201172 1.100409 3.034511 2.539805 3.099568 3.818430 1.770928 0.000000 3.949390 3.482099 5.513012 2.154640 1.107140 4.135742 2.455141 2.455206 4.263478 1.798100 1.798092 0.000000 3.261525 2.581753 1.017612 4.061307 5.006589 2.154675 4.499051 4.500206 2.261318 5.059278 5.058175 6.011259 0.000000 2.504913 3.258449 1.016374 4.627085 5.066866 2.065575 5.227794 5.229098 3.464011 4.897225 4.895744 6.166541 1.753607 0.000000 C3H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.3,6.1/rA:14O1NNCCC3HHHHHHHH/rB:;;s2;s4;s1s2s3;s4;s4;s2;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;;;; 7.1448611 2.4081105 1.8428648 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= 1378 NPrTT= 6936 LenC2= 1359 LenP2D= 5193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.79D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.272948561997 -303.144358976645 0.128589585353 -303.399739575307 -0.255380598662 -303.466018546268 -0.066278970961 -303.477020453932 -0.011001907664 -303.481160990796 -0.004140536864 -303.481299079390 -0.000138088594 -303.481305187708 -0.000006108319 -303.481305731076 -0.000000543368 -303.481349846262 -0.000044115186 -303.481349786963 0.000000059299 -303.481349916760 -0.000000129796 -303.481349926443 -0.000000009684 -303.481349928482 -0.000000002039 -303.481349928540 -0.000000000058 -303.481349928548 -0.000000000008 -303.481349929 16 3.020330295883e+02 -1.197240290448e+03 3.479197939858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5219217. IVT= 38314 IEndB= 38314 NGot= 13421772800 MDV= 13417452286 LenX= 13417452286 LenY= 13417446069 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 13421772580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5198893. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.77D-15 2.22D-09 XBig12= 7.32D+01 5.37D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 2.82D+01 1.56D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 8.87D-02 5.57D-02. 42 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 2.85D-05 7.99D-04. 18 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 1.91D-09 7.87D-06. 2 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 2.43D-13 8.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 188 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.788 0.397 54.009 -0.006 0.000 32.869 88.446 1.813 102.850 -0.006 0.015 48.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.200S 2017-04-17T01:44:48.000+02:00 -18.70882 -14.01456 -14.00566 -10.01701 -9.93562 -9.87520 -0.93865 -0.83808 -0.80136 -0.67579 -0.58349 -0.51782 -0.49490 -0.47323 -0.41033 -0.40653 -0.35207 -0.34299 -0.32255 -0.31802 -0.30426 -0.21226 -0.19812 -0.19384 0.02397 0.03784 0.08383 0.09809 0.12037 0.12297 0.14526 0.16846 0.18122 0.19090 0.19236 0.22595 0.25556 0.25725 0.27955 0.29591 0.32321 0.34346 0.35401 0.36678 0.39966 0.43835 0.46076 0.51005 0.51147 0.56654 0.57729 0.62193 0.69619 0.78813 0.80048 0.81753 0.89661 0.90411 0.91930 0.93679 1.00423 1.01298 1.07188 1.08402 1.11136 1.11197 1.29346 1.33178 1.42054 1.68763 22.34577 22.51723 22.63497 31.43633 31.47910 41.56771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.302669 -0.375177 -0.665943 -0.325856 -0.635046 0.292083 0.209357 0.209355 0.282196 0.243272 0.243330 0.193218 0.293873 0.338005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.302669 -0.092980 -0.034065 0.092857 0.044775 0.292083 0.00000 -3.04434288e-01 -1.73148792e+00 9.95289891e-04 6.27880524e+01 3.97081957e-01 5.40088468e+01 -5.72804076e-03 4.42770761e-04 3.28689625e+01 -105.3761 -7.5845 -0.0007 -0.0005 -0.0004 12.1929 16.9702 73.3725 226.0382 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 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 -105.3598 73.3554 226.0379 231.9045 281.4804 352.7088 455.3017 468.7631 545.3490 668.1793 708.1370 799.1929 823.8037 951.9815 1023.2240 1104.3100 1142.3234 1174.3121 1284.0435 1303.2743 1342.1890 1403.4680 1460.8677 1472.5418 1488.5112 1535.8184 1600.8693 1659.1980 2947.7143 2985.3882 2997.1074 3098.9176 3132.5416 3531.3119 3543.0205 3700.5534 2.1243 2.2528 1.2593 4.2208 1.1618 3.4489 1.1239 3.1041 1.1466 3.6731 9.7456 1.1131 3.9277 1.9698 1.9250 2.2065 1.5032 3.0516 1.0977 1.9391 1.5243 1.2070 1.0407 1.0509 1.1918 1.6616 1.2391 4.1870 1.0574 1.1052 1.0416 1.0938 1.1011 1.0681 1.0531 1.1036 0.0139 0.0071 0.0379 0.1337 0.0542 0.2528 0.1373 0.4019 0.2009 0.9662 2.8793 0.4189 1.5705 1.0518 1.1875 1.5854 1.1557 2.4794 1.0663 1.9405 1.6179 1.4008 1.3086 1.3426 1.5559 2.3092 1.8710 6.7912 5.4133 5.8033 5.5124 6.1889 6.3659 7.8476 7.7889 8.9045 1.4121 15.0226 14.4908 10.5928 2.7268 0.9140 376.5731 8.5226 76.3233 2.9806 22.8576 2.0181 1.8956 0.7275 19.5149 1.5593 6.9205 2.7673 0.1508 160.2242 186.2489 30.2766 9.8314 28.7650 30.1191 188.0794 89.8349 303.0810 76.6580 47.4381 42.3048 30.7446 26.3495 16.6593 14.7034 32.9997 8 7 7 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 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