Gaussian 09 GINC-KIMIK2065 CBGUSER 000138397 EM64L-G09RevD.01 12-Jul-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 92.0556 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18086.inp" -scrdir="/scratch/" chk=000138397.chk nprocshared=4 mem=3GB #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 000138397 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 5 6 6 6 7 7 7 2 3 4 5 5 6 7 8 9 10 11 12 13 1.3961 1.3962 1.3318 1.3317 1.3931 1.4694 1.4692 1.0951 1.0948 1.0948 1.0948 1.0948 1.0951 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 2 1 1 2 2 5 3 3 4 4 4 4 8 8 9 5 5 5 11 11 12 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 111.2085 104.3922 104.3985 110.0029 120.6221 129.3749 109.9978 120.6896 129.3125 111.9082 110.5775 110.5165 107.7375 107.7971 108.1635 110.5845 110.5306 111.9004 108.1675 107.7298 107.787 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 3 2 1 1 1 1 2 2 6 6 2 2 2 5 5 5 3 3 3 4 4 4 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 5 6 4 7 3 7 3 7 8 9 10 8 9 10 11 12 13 11 12 13 -0.0281 0.0361 0.0089 -179.9606 -0.0297 179.9431 0.0137 -179.956 179.9798 0.0101 1.9774 122.092 -118.1712 -177.9856 -57.8709 61.8658 122.1864 -118.0583 2.0819 -57.8467 61.9087 -177.9511 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 66 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 7668 LenC2= 1464 LenP2D= 5733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.50D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01024 0.01172 0.01684 0.01725 0.02301 0.05058 0.07466 0.07508 0.07519 0.07558 0.12374 0.15789 0.16000 0.16000 0.16000 0.16097 0.17068 0.25000 0.25000 0.28794 0.34226 0.34254 0.34263 0.34266 0.34270 0.34692 0.35823 0.36464 0.41370 0.44964 0.45858 0.55461 0.61025 RFO step: Lambda=-5.48172124D-06. 1 2 3 0.00164766 0.00000575 0.00000000 0.00000601 0.00000153 0.00000153 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 2.74529 2.74530 2.54313 2.54313 2.74910 2.83659 2.83659 2.08060 2.08799 2.08839 2.08801 2.08836 2.08060 1.91902 1.83141 1.83140 1.92145 2.12950 2.23224 1.92145 2.12946 2.23227 1.92727 1.93612 1.93622 1.89339 1.89213 1.87710 1.93642 1.93595 1.92725 1.87710 1.89345 1.89206 0.00911 -0.00886 -0.00580 3.13589 0.00518 -3.13877 0.00042 -3.13864 -3.14128 0.00284 0.02302 2.12277 -2.07521 -3.11846 -1.01870 1.06650 2.12533 -2.07264 0.02532 -1.01907 1.06615 -3.11908 -0.00031 -0.00031 0.00050 0.00050 0.00025 -0.00004 -0.00004 0.00009 0.00012 0.00007 0.00009 0.00011 0.00009 0.00038 -0.00008 -0.00008 -0.00010 0.00009 0.00002 -0.00010 0.00009 0.00001 -0.00001 0.00009 -0.00004 -0.00002 0.00001 -0.00002 -0.00005 0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00052 0.00052 0.00032 0.00029 -0.00032 -0.00028 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00003 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 -0.00081 -0.00080 0.00139 0.00138 0.00014 0.00015 0.00016 0.00012 0.00011 0.00011 0.00008 0.00014 0.00012 0.00043 0.00016 0.00015 -0.00037 -0.00083 0.00120 -0.00036 -0.00083 0.00119 -0.00064 0.00026 -0.00001 0.00033 0.00016 -0.00007 -0.00003 0.00027 -0.00064 -0.00007 0.00029 0.00020 -0.00857 0.00857 0.00524 0.00401 -0.00523 -0.00412 0.00000 -0.00120 0.00132 0.00013 0.00230 0.00246 0.00253 0.00084 0.00099 0.00107 0.00092 0.00098 0.00099 0.00224 0.00231 0.00232 -0.00059 -0.00060 -0.00012 -0.00012 -0.00004 -0.00028 -0.00028 0.00011 0.00015 0.00011 0.00015 0.00011 0.00012 0.00062 -0.00034 -0.00033 0.00003 0.00055 -0.00058 0.00002 0.00057 -0.00059 0.00039 0.00009 0.00010 -0.00036 -0.00021 -0.00004 0.00008 0.00011 0.00040 -0.00004 -0.00037 -0.00022 -0.00025 0.00024 0.00016 0.00022 -0.00014 -0.00002 -0.00001 -0.00015 -0.00008 -0.00022 -0.00178 -0.00191 -0.00184 -0.00170 -0.00184 -0.00176 -0.00201 -0.00193 -0.00186 -0.00186 -0.00178 -0.00171 -0.00140 -0.00140 0.00127 0.00126 0.00010 -0.00012 -0.00012 0.00024 0.00025 0.00022 0.00023 0.00025 0.00024 0.00106 -0.00017 -0.00017 -0.00033 -0.00028 0.00062 -0.00033 -0.00026 0.00060 -0.00025 0.00034 0.00009 -0.00003 -0.00005 -0.00011 0.00005 0.00038 -0.00023 -0.00011 -0.00008 -0.00001 -0.00882 0.00881 0.00540 0.00423 -0.00537 -0.00414 -0.00001 -0.00134 0.00124 -0.00009 0.00052 0.00054 0.00069 -0.00087 -0.00084 -0.00070 -0.00109 -0.00095 -0.00087 0.00039 0.00053 0.00060 2.74389 2.74391 2.54440 2.54439 2.74920 2.83647 2.83647 2.08084 2.08824 2.08860 2.08823 2.08861 2.08084 1.92008 1.83123 1.83123 1.92112 2.12921 2.23285 1.92112 2.12920 2.23287 1.92702 1.93647 1.93632 1.89336 1.89207 1.87699 1.93647 1.93633 1.92702 1.87699 1.89338 1.89204 0.00029 -0.00005 -0.00040 3.14012 -0.00020 3.14028 0.00040 -3.13999 -3.14005 0.00275 0.02354 2.12331 -2.07452 -3.11932 -1.01955 1.06580 2.12424 -2.07359 0.02445 -1.01868 1.06668 -3.11848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000186 0.007974 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.140948e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 5 6 6 6 7 7 7 2 3 4 5 5 6 7 8 9 10 11 12 13 1.4527 1.4528 1.3458 1.3458 1.4548 1.5011 1.5011 1.101 1.1049 1.1051 1.1049 1.1051 1.101 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 1 1 2 2 5 3 3 4 4 4 4 8 8 9 5 5 5 11 11 12 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 109.9516 104.9319 104.9316 110.0909 122.0113 127.8978 110.0912 122.0091 127.8996 110.4245 110.9316 110.9374 108.4832 108.4108 107.5502 110.9486 110.9217 110.4234 107.5502 108.487 108.4069 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 2 1 1 1 1 2 2 6 6 2 2 2 5 5 5 3 3 3 4 4 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 4 5 5 6 4 7 3 7 3 7 8 9 10 8 9 10 11 12 13 11 12 0.5217 -0.5075 -0.3323 179.6735 0.2966 180.1617 0.0239 -179.8311 -179.9824 0.1627 1.3188 121.6257 -118.901 -178.6743 -58.3674 61.1059 121.7725 -118.7534 1.4505 -58.3881 61.0859 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 92.0556 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.396128 0.000000 1.396200 2.304104 0.000000 2.155755 1.331827 2.232288 0.000000 2.155817 2.232448 1.331715 1.393103 0.000000 3.569288 2.434494 3.664934 1.469443 2.587915 0.000000 3.569457 3.664553 2.434979 2.587010 1.469179 3.256105 0.000000 3.905736 2.560039 4.344028 2.135299 3.465084 1.095147 4.312993 0.000000 4.176666 3.166456 4.088403 2.118652 2.921107 1.094791 3.262680 1.768743 0.000000 4.165201 3.143763 4.097196 2.117906 2.942863 1.094806 3.309299 1.769427 1.773256 0.000000 4.177426 4.088041 3.167428 2.919931 2.118543 3.262123 1.094838 4.330548 3.380191 2.948141 0.000000 4.164517 4.096516 3.143626 2.942182 2.117843 3.309653 1.094795 4.360347 2.949079 3.499363 1.773330 0.000000 3.906459 4.344075 2.560900 3.464414 2.134952 4.313067 1.095121 5.345190 4.331209 4.359895 1.768673 1.769284 0.000000 3.6422741 3.4111942 1.8012690 -9.91805 -9.91804 -1.10904 -0.85123 -0.82848 -0.69182 -0.68342 -0.57379 -0.56334 -0.45427 -0.45292 -0.40425 -0.39505 -0.39437 -0.38092 -0.37244 -0.34758 -0.29131 -0.27594 -0.27050 -0.26176 -0.08543 0.00087 0.02938 0.07417 0.08661 0.11197 0.11257 0.13059 0.14437 0.14823 0.17696 0.19162 0.19892 0.22321 0.24293 0.25569 0.26194 0.30360 0.31531 0.32404 0.35560 0.40630 0.42744 0.43207 0.43981 0.49412 0.49614 0.50412 0.53767 0.53951 0.59102 0.60630 0.63229 0.70236 0.72679 0.85460 0.86684 0.90011 0.93782 1.01051 1.01477 1.05443 1.09142 1.12743 1.16207 1.26581 1.27364 1.44838 1.61158 22.31983 22.58328 22.61529 22.67900 31.40781 31.50262 41.41818 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 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 -18.87303 -14.06574 -14.06573 -9.96059 -9.96024 -9.91805 -9.91804 -1.10904 -0.85123 -0.82848 -0.69182 -0.68342 -0.57379 -0.56334 -0.45427 -0.45292 -0.40425 -0.39505 -0.39437 -0.38092 -0.37244 -0.34758 -0.29131 -0.27594 -0.27050 -0.26176 -0.08543 0.00087 0.02938 0.07417 0.08661 0.11197 0.11257 0.13059 0.14437 0.14823 0.17696 0.19162 0.19892 0.22321 0.24293 0.25569 0.26194 0.30360 0.31531 0.32404 0.35560 0.40630 0.42744 0.43207 0.43981 0.49412 0.49614 0.50412 0.53767 0.53951 0.59102 0.60630 0.63229 0.70236 0.72679 0.85460 0.86684 0.90011 0.93782 1.01051 1.01477 1.05443 1.09142 1.12743 1.16207 1.26581 1.27364 1.44838 1.61158 22.31983 22.58328 22.61529 22.67900 31.40781 31.50262 41.41818 0.58050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10436 0.00009 0.07191 -0.00021 -0.04403 -0.02240 0.00004 -0.00019 -0.02932 -0.00002 -0.00007 -0.00002 -0.02085 0.00007 -0.02706 0.03970 0.00005 0.00002 0.00001 0.00000 0.00078 0.06085 0.00006 -0.02578 -0.00015 -0.00496 0.00461 0.00001 0.00000 0.00000 0.00133 0.00243 0.00000 -0.01281 -0.00053 -0.00002 0.01221 -0.00006 0.00002 0.00000 -0.00001 -0.00084 0.00654 0.01586 0.00004 0.01160 0.00000 0.01735 -0.00020 -0.00099 0.00000 0.01800 0.00001 0.00001 0.00221 -0.01131 0.00001 0.00000 -0.00004 -0.00002 0.01705 -0.00093 -0.00005 -0.02117 -0.00016 0.03845 0.00005 0.14388 -0.00236 0.00000 0.00029 0.00000 -0.00285 0.00000 -1.73068 0.45934 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.13841 0.00012 0.09607 -0.00028 -0.05904 -0.03010 0.00006 -0.00025 -0.03962 -0.00003 -0.00010 -0.00002 -0.02805 0.00009 -0.03659 0.05374 0.00007 0.00003 0.00001 0.00000 0.00104 0.08225 0.00009 -0.03528 -0.00022 -0.00711 0.00592 0.00001 0.00000 0.00000 0.00181 0.00324 0.00000 -0.01801 -0.00074 -0.00003 0.01582 -0.00007 0.00003 0.00000 -0.00001 -0.00066 0.00790 0.02434 0.00005 0.01438 0.00000 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0.01392 0.03305 -0.00226 0.00562 -0.16081 -0.05677 -0.01905 0.03903 -0.04846 -0.04919 0.03154 0.00016 0.03676 0.05843 0.00578 0.06234 -0.15433 -0.00694 0.06995 0.13536 0.02000 0.06801 -0.28542 -0.19721 -0.04584 -0.98163 0.08371 -0.76255 0.15821 0.68480 0.28728 0.09025 0.10871 0.01788 0.00606 0.00810 -0.00196 0.00683 0.00278 0.00651 0.00031 0.00031 0.00062 0.00046 0.00059 0.00253 0.00257 -0.01398 -0.00083 -0.01061 0.00423 0.01536 -0.02742 0.00498 -0.00172 -0.01136 0.07830 -0.00408 -0.00062 0.09376 0.10913 0.02561 0.09047 0.00131 -0.00204 0.00472 -0.00934 -0.02136 -0.39482 -0.09421 -0.97705 0.31011 -0.46446 -0.86377 0.24496 0.28993 -1.45182 0.21986 0.54428 -0.00751 -0.69022 -0.04308 0.45116 -0.05606 0.44951 0.02875 -1.51317 -0.09791 0.02513 -0.11723 0.04917 0.59517 -0.07124 0.14266 0.54469 -0.06452 0.00846 0.08346 -0.58448 -0.01212 0.13715 -0.91293 -0.25360 -0.99056 0.96244 0.71382 0.05025 1.45623 -0.13300 1.68467 0.55079 -0.84788 -0.47213 -0.21336 -0.16601 -0.07679 -0.07895 -0.10175 0.06080 -0.04781 -0.01931 -0.02319 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 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 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 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 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 1.13280 0.85867 1.00152 0.90927 1.17447 0.89615 1.23763 0.34753 0.13611 0.43502 1.16029 0.82963 0.94203 0.82413 0.91647 0.95300 0.88985 0.07603 0.18521 0.27487 1.16029 0.82963 0.94200 0.82412 0.91799 0.95153 0.88988 0.07687 0.18434 0.27483 1.17431 0.81396 0.78131 0.28161 0.89190 0.92346 0.81204 -0.04921 0.04106 0.21833 1.17431 0.81396 0.78131 0.28129 0.89172 0.92378 0.81209 -0.04898 0.04089 0.21831 1.17411 0.81437 0.72646 0.68908 0.90409 0.92578 0.93998 0.17545 0.19059 0.19759 1.17411 0.81437 0.72645 0.68903 0.90438 0.92561 0.93999 0.17568 0.19023 0.19764 0.50747 0.23020 0.50978 0.25151 0.50976 0.24900 0.50976 0.25154 0.50975 0.24892 0.50748 0.23023 -4.8195 0.0086 0.0006 4.8195 -42.8455 -41.8817 -40.3649 -0.0002 -0.0015 0.0030 -1.1481 -0.1843 1.3324 -0.0002 -0.0015 0.0030 5.4615 0.0380 0.0036 -7.0245 -0.0326 -0.0024 3.6704 -0.0039 0.0007 -0.0776 -422.1556 -399.7249 -50.7438 -0.0289 0.0106 0.0375 -0.6647 -0.0032 0.3464 -142.9736 -70.1369 -79.9906 0.1671 -0.0023 -0.0201 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.452745 0.000000 1.452752 2.379340 0.000000 2.220154 1.345768 2.296186 0.000000 2.220155 2.296182 1.345768 1.454761 0.000000 3.673257 2.491166 3.748993 1.501061 2.655596 0.000000 3.673251 3.748992 2.491136 2.655612 1.501056 3.298864 0.000000 4.000023 2.601074 4.428453 2.149158 3.531691 1.101006 4.361427 0.000000 4.283168 3.226456 4.169094 2.158487 2.986781 1.104915 3.298376 1.790081 0.000000 4.272975 3.211654 4.176646 2.158720 3.003301 1.105127 3.333744 1.789438 1.782849 0.000000 4.281346 4.170149 3.227424 2.987200 2.158704 3.298872 1.104927 4.370870 3.414065 2.964044 0.000000 4.274877 4.175612 3.210614 3.002951 2.158509 3.333290 1.105113 4.392705 2.963097 3.501928 1.782847 0.000000 3.999916 4.428441 2.601031 3.531691 2.149139 4.361428 1.101006 5.399011 4.370253 4.393298 1.790133 1.789383 0.000000 3.5005123 3.2263748 1.7154454 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 7668 LenC2= 1460 LenP2D= 5691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.74D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.110342441982 -340.101485781042 0.008856660940 -340.201169134952 -0.099683353910 -340.209256617017 -0.008087482065 -340.239445075672 -0.030188458655 -340.240528762226 -0.001083686554 -340.240624446831 -0.000095684605 -340.240629535085 -0.000005088254 -340.240598734919 0.000030800166 -340.240597835450 0.000000899469 -340.240598851618 -0.000001016169 -340.240598868607 -0.000000016989 -340.240598869694 -0.000000001086 -340.240598869997 -0.000000000303 -340.240598869999 -0.000000000003 -340.240598870002 -0.000000000003 -340.240598870 16 3.393442599580e+02 -1.385142083735e+03 4.101380505924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89613485e+00 3.40225591e-03 2.53326236e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 1 1 1 1 1 1 0.042758740 -0.000043339 -0.000073950 0.006330692 -0.026392560 0.000148513 0.006520158 0.026468197 -0.000050151 -0.007930801 -0.031383644 0.000299278 -0.007891368 0.031065675 -0.000270479 -0.011238159 -0.007881154 0.000162639 -0.011249846 0.008126450 -0.000264740 0.003102987 -0.002882302 -0.000033010 -0.005916300 0.000721385 0.004292901 -0.005845933 0.000317117 -0.004663158 -0.005906811 -0.000706688 -0.004252815 -0.005828509 -0.000324077 0.004676367 0.003095152 0.002914941 0.000028606 0.042758740 0.012424046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -340.248852976705 -340.248901783379 -0.000048806674 -340.248890069565 0.000011713814 -340.248904406746 -0.000014337181 -340.248904607143 -0.000000200397 -340.248904733750 -0.000000126607 -340.248904737896 -0.000000004146 -340.248904737965 -0.000000000069 -340.248904737969 -0.000000000004 -340.248904737967 0.000000000002 -340.248904738 10 3.387600601466e+02 -1.370637435392e+03 4.033389172496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 -18.866934 -14.069410 -14.069400 -9.970170 -9.969987 -9.925911 -9.925897 -1.063688 -0.836418 -0.816284 -0.684284 -0.680492 -0.564006 -0.546601 -0.446295 -0.437198 -0.402255 -0.392921 -0.384168 -0.383721 -0.376572 -0.341361 -0.294173 -0.275096 -0.265619 -0.264518 -0.091964 -0.011176 -0.000085 0.040918 0.078744 0.098371 0.112091 0.121603 0.137394 0.140260 0.167875 0.184762 0.196737 0.225472 0.238867 0.246791 0.254263 0.295713 0.300699 0.324723 0.351345 0.394963 0.421239 0.425560 0.428502 0.448727 0.495325 0.505359 0.519014 0.534037 0.587313 0.607091 0.627963 0.700567 0.710316 0.847936 0.866195 0.893270 0.925858 1.001417 1.004779 1.048763 1.079962 1.116166 1.151243 1.254430 1.270015 1.441587 1.588334 22.322252 22.569399 22.598782 22.634863 31.403210 31.493780 41.407960 29.116514 22.046059 22.047740 15.955025 15.951886 15.955455 15.956916 2.329928 2.201735 2.153782 1.533825 1.650094 1.705290 1.917249 1.453116 1.183043 1.530886 0.996672 1.393990 1.276776 1.117321 2.292416 2.033116 1.663620 1.857389 2.060187 2.242090 1.809773 2.980414 3.033266 1.206651 1.395354 1.005896 1.056613 1.101753 1.154691 1.409232 1.032652 0.949499 1.070835 1.678597 1.802763 1.470192 1.468570 2.370512 1.409400 1.295954 1.805491 2.151571 1.518681 2.751116 3.295437 2.145730 2.096839 3.057024 1.760946 1.957695 1.974749 2.149664 2.471243 2.266099 3.192844 2.434610 2.891074 2.798077 2.521475 2.801203 2.608863 2.538679 2.632376 2.651020 2.553997 3.960788 4.237018 5.016754 57.423475 57.408383 57.388721 57.379110 80.069654 80.063241 105.848432 3.387600601466D+02 PT204.700S 2017-07-12T15:24:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.129181 -0.051515 -0.051481 0.111237 0.111331 -0.737487 -0.737493 0.262328 0.238706 0.241242 0.238693 0.241330 0.262290 0.00000 -9.92591 -9.92590 -1.06369 -0.83642 -0.81628 -0.68428 -0.68049 -0.56401 -0.54660 -0.44630 -0.43720 -0.40225 -0.39292 -0.38417 -0.38372 -0.37657 -0.34136 -0.29417 -0.27510 -0.26562 -0.26452 -0.09196 -0.01118 -0.00008 0.04092 0.07874 0.09837 0.11209 0.12160 0.13739 0.14026 0.16787 0.18476 0.19674 0.22547 0.23887 0.24679 0.25426 0.29571 0.30070 0.32472 0.35135 0.39496 0.42124 0.42556 0.42850 0.44873 0.49533 0.50536 0.51901 0.53404 0.58731 0.60709 0.62796 0.70057 0.71032 0.84794 0.86620 0.89327 0.92586 1.00142 1.00478 1.04876 1.07996 1.11617 1.15124 1.25443 1.27001 1.44159 1.58833 22.32225 22.56940 22.59878 22.63486 31.40321 31.49378 41.40796 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 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0.12230 -0.90906 -0.25055 0.90052 -1.00291 -0.05061 -0.57417 1.43759 -0.14341 1.73763 0.58439 -0.78662 -0.40262 -0.17771 -0.15396 -0.07376 -0.06949 -0.10187 0.06834 -0.04398 -0.01585 -0.02108 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 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 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 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 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 1.13294 0.85858 1.00947 0.92697 1.13401 0.87010 1.24949 0.35658 0.16100 0.44974 1.16039 0.82957 0.94610 0.84878 0.90865 0.92884 0.87923 0.08162 0.19337 0.28268 1.16039 0.82957 0.94610 0.84879 0.90990 0.92758 0.87924 0.08231 0.19267 0.28269 1.17443 0.81402 0.78064 0.33191 0.87955 0.89872 0.79326 -0.06001 0.04179 0.22464 1.17443 0.81402 0.78064 0.33190 0.87928 0.89898 0.79326 -0.05973 0.04151 0.22464 1.17416 0.81439 0.72541 0.70601 0.88894 0.91944 0.93496 0.17160 0.19014 0.20096 1.17416 0.81439 0.72541 0.70600 0.88928 0.91909 0.93497 0.17194 0.18980 0.20096 0.50519 0.23531 0.50550 0.25579 0.50535 0.25426 0.50545 0.25577 0.50539 0.25428 0.50519 0.23531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.148865 -0.059237 -0.059238 0.121062 0.121072 -0.726010 -0.726006 0.259499 0.238716 0.240396 0.238782 0.240330 0.259500 0.00000 -2.01654172e+00 3.36130467e-03 -3.27006810e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1255 0.0085 -0.0008 5.1255 -42.9453 -41.6789 -40.7958 0.0025 0.0036 0.0168 -1.1386 0.1277 1.0109 0.0025 0.0036 0.0168 1.0323 0.0493 -0.0157 -8.4314 -0.0273 -0.0071 2.6466 -0.0020 -0.0149 -0.0486 -441.6797 -413.8983 -51.7573 -0.0084 0.1151 0.0576 -0.1365 0.0852 0.5939 -148.8344 -73.6378 -82.9505 0.2906 0.0074 -0.0155 0 -340.2489047 8.721E-9 3.614E-4 -0.8465399,0.094978,0.7515619,0.0018881,0.0026877,0.0125237 C01 [X(C4H6N2O1)] -2.0165417 0.0033613 -0.000327 @ -0.000621345 0.000005376 0.001104780 0.000793334 0.000018051 -0.000831591 0.000792130 -0.000030852 -0.000880223 -0.000489925 -0.000166066 0.000215609 -0.000483332 0.000171170 0.000163423 0.000107802 0.000135143 0.000108619 0.000109231 -0.000133182 0.000149900 0.000030007 -0.000090227 -0.000019605 -0.000093015 -0.000025479 0.000083995 -0.000039955 0.000034682 -0.000057954 -0.000023808 -0.000005811 -0.000089694 -0.000109850 -0.000002951 0.000052860 0.000028726 0.000090145 -0.000000117 92.0556 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138397 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18470.inp" -scrdir="/scratch/" chk=000138397-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138397 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001105 0.000361 0.040470 0.020077 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.277566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 288.2895600559 82 192 82 26 26 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.452745 0.000000 1.452752 2.379340 0.000000 2.220153 1.345768 2.296186 0.000000 2.220155 2.296183 1.345768 1.454761 0.000000 3.673256 2.491165 3.748992 1.501060 2.655596 0.000000 3.673250 3.748992 2.491135 2.655612 1.501056 3.298864 0.000000 4.000023 2.601074 4.428453 2.149157 3.531691 1.101006 4.361426 0.000000 4.283168 3.226456 4.169095 2.158487 2.986781 1.104916 3.298376 1.790081 0.000000 4.272975 3.211653 4.176646 2.158719 3.003301 1.105126 3.333744 1.789437 1.782849 0.000000 4.281345 4.170149 3.227424 2.987200 2.158704 3.298871 1.104927 4.370869 3.414065 2.964044 0.000000 4.274877 4.175612 3.210614 3.002951 2.158508 3.333290 1.105113 4.392704 2.963098 3.501929 1.782847 0.000000 3.999916 4.428441 2.601031 3.531691 2.149138 4.361428 1.101006 5.399011 4.370253 4.393298 1.790133 1.789383 0.000000 C4H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.2,6.2/rA:13ON2N2C3C3CCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 3.5005122 3.2263758 1.7154456 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= 1485 NPrTT= 7668 LenC2= 1460 LenP2D= 5691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.74D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.135052068269 -340.133565863156 0.001486205113 -340.193350219423 -0.059784356267 -340.085135861775 0.108214357647 -340.241611519035 -0.156475657260 -340.248711253803 -0.007099734767 -340.248958413288 -0.000247159485 -340.248962355907 -0.000003942619 -340.248904641221 0.000057714686 -340.248904617036 0.000000024185 -340.248904679082 -0.000000062047 -340.248904718785 -0.000000039703 -340.248904719447 -0.000000000662 -340.248904719587 -0.000000000140 -340.248904719583 0.000000000003 -340.248904719589 -0.000000000005 -340.248904720 16 3.387600597011e+02 -1.370637447226e+03 4.033389227491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 402653184 MDV= 396821411 LenX= 396821411 LenY= 396814246 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6717348. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.36D+02 8.51D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 1.41D+02 5.53D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 5.98D-01 1.81D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 5.78D-04 6.76D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 6.78D-08 4.58D-05. 6 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 1.62D-12 2.53D-07. 1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 2.53D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 187 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.977 0.000 64.601 0.008 -0.022 35.622 149.395 0.000 128.124 0.000 0.017 54.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT159.700S 2017-07-12T15:25:25.000+02:00 -18.86693 -14.06941 -14.06940 -9.97017 -9.96999 -9.92591 -9.92590 -1.06369 -0.83642 -0.81628 -0.68428 -0.68049 -0.56401 -0.54660 -0.44630 -0.43720 -0.40225 -0.39292 -0.38417 -0.38372 -0.37657 -0.34136 -0.29417 -0.27510 -0.26562 -0.26452 -0.09196 -0.01118 -0.00008 0.04092 0.07874 0.09837 0.11209 0.12160 0.13739 0.14026 0.16787 0.18476 0.19674 0.22547 0.23887 0.24679 0.25426 0.29571 0.30070 0.32472 0.35135 0.39496 0.42124 0.42556 0.42850 0.44873 0.49533 0.50536 0.51901 0.53404 0.58731 0.60709 0.62796 0.70057 0.71032 0.84794 0.86620 0.89327 0.92586 1.00142 1.00478 1.04876 1.07996 1.11617 1.15124 1.25443 1.27001 1.44159 1.58833 22.32225 22.56940 22.59878 22.63486 31.40321 31.49378 41.40796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.148865 -0.059237 -0.059238 0.121065 0.121069 -0.726009 -0.726007 0.259499 0.238715 0.240395 0.238782 0.240330 0.259500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.148865 -0.059237 -0.059238 0.121065 0.121069 0.012600 0.012606 0.00000 2.01654430e+00 5.57694707e-06 1.38098250e-03 6.79768754e+01 5.01684685e-06 6.46010900e+01 7.92727410e-03 -2.23746675e-02 3.56223268e+01 -14.9825 -13.0381 -4.7442 0.0009 0.0012 0.0015 98.3821 99.8153 219.8919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 98.3574 99.8079 219.8915 231.8207 295.6482 388.0590 578.7745 608.2142 671.4806 688.4591 691.7099 850.2301 909.0520 1008.3453 1010.0669 1033.7723 1054.7147 1210.2977 1347.3138 1399.0619 1406.0606 1442.2266 1458.6440 1462.5783 1467.8939 1474.9149 1529.2284 2993.1320 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