Gaussian 09 GINC-KIMIK2030 CBGUSER 000070630 EM64L-G09RevD.01 9-Jun-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 132.07639999999998 0 1 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19833.inp" -scrdir="/scratch/" chk=000070630.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 10 9 18 9 6 10 15 8 10 6 7 11 12 8 9 13 14 16 17 1.3563 0.981 1.224 1.347 1.3672 1.0118 1.3724 1.3146 1.5067 1.5256 1.0977 1.0977 1.3509 1.5067 1.0958 1.096 1.0802 1.0807 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 6 6 10 8 6 6 6 7 7 11 3 3 5 5 5 5 9 9 13 4 4 6 1 1 2 3 3 4 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 18 10 15 15 10 7 11 12 11 12 12 5 8 8 9 13 14 13 14 14 6 16 16 2 7 7 4 17 17 111.9161 106.1473 127.5631 126.2896 104.7605 111.5326 110.0844 108.3984 109.9556 110.1958 106.5384 121.4575 107.2763 131.2662 110.8254 110.3091 110.4767 108.4546 107.9193 108.7812 110.0223 121.1637 128.8139 123.4521 112.5552 123.9881 111.7935 122.0921 126.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 18 18 10 10 15 15 6 6 15 15 10 10 8 8 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 3 3 5 5 5 5 13 13 14 14 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 6 6 6 6 10 10 10 10 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 2 7 5 8 5 8 4 17 4 17 6 16 3 17 3 8 3 8 3 8 9 13 14 9 13 14 9 13 14 4 16 4 16 1 2 1 2 1 2 -0.2841 -179.5369 -179.9982 -0.0162 -0.0114 179.9706 -0.0104 -179.9996 -179.9975 0.0133 -0.0419 -179.9433 0.0318 -179.9796 122.2982 -57.679 -0.0406 179.9822 -116.2107 63.8121 177.9052 -61.9689 58.3393 -59.682 60.4439 -179.2479 57.4629 177.5888 -62.103 0.0366 179.9283 -179.9839 -0.0922 -176.9995 3.7525 61.7747 -117.4734 -55.9112 124.8407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2743 LenP2D= 9963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.89D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00067 0.00335 0.01255 0.02191 0.02277 0.02323 0.02418 0.03836 0.04141 0.04851 0.05107 0.05398 0.05633 0.06228 0.09035 0.09062 0.12949 0.13442 0.13638 0.15799 0.16053 0.16795 0.21309 0.21639 0.23063 0.24092 0.24580 0.25908 0.30953 0.32867 0.33494 0.34073 0.34225 0.34654 0.34891 0.36080 0.36521 0.38839 0.45032 0.45665 0.45927 0.47398 0.52019 0.59961 0.65259 0.67420 0.80663 RFO step: Lambda=-7.89946186D-08. 1 2 3 0.00143684 0.00000175 0.00000000 0.00000091 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.64972 1.88189 2.36366 2.65725 2.63391 1.92688 2.66008 2.54178 2.84599 2.91020 2.09356 2.09342 2.64710 2.86322 2.09092 2.09110 2.05534 2.05490 1.90835 1.88694 2.19086 2.20538 1.83723 1.94767 1.93355 1.93404 1.90005 1.89942 1.84589 2.13705 1.82211 2.32403 1.95629 1.94020 1.93841 1.88879 1.88823 1.84760 1.93965 2.10342 2.24011 2.13037 1.93502 2.21779 1.93885 2.15162 2.19272 -0.00136 3.13999 -3.13943 -0.00025 0.00404 -3.13997 0.00022 -3.14122 3.13991 -0.00153 -0.00008 -3.14091 -0.00008 3.14135 -3.12902 0.01579 1.03398 -2.10440 -1.00929 2.13551 3.13621 -1.03056 1.02178 -1.00748 1.10893 -3.12192 0.99654 3.11295 -1.11790 0.00021 3.14097 3.13901 -0.00342 3.13052 -0.01134 0.98477 -2.15709 -1.00956 2.13177 -0.00005 -0.00005 -0.00006 0.00000 -0.00008 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00007 -0.00001 -0.00008 -0.00006 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00010 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00005 -0.00005 -0.00015 0.00003 -0.00004 0.00006 0.00005 0.00006 -0.00021 0.00004 0.00017 -0.00007 -0.00011 -0.00010 0.00000 -0.00010 0.00041 -0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00004 0.00008 0.00003 -0.00011 0.00035 -0.00004 -0.00036 0.00004 -0.00021 0.00020 -0.00010 0.00001 -0.00025 -0.00014 -0.00008 -0.00036 0.00011 -0.00001 -0.00087 -0.00140 -0.00086 -0.00140 -0.00094 -0.00147 0.00102 0.00090 0.00127 0.00101 0.00088 0.00125 0.00114 0.00102 0.00139 0.00002 0.00033 0.00048 0.00079 0.00074 0.00033 0.00092 0.00051 0.00050 0.00009 -0.00008 -0.00002 0.00003 0.00008 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00001 0.00006 -0.00005 0.00003 -0.00003 0.00019 -0.00002 -0.00008 -0.00002 -0.00005 -0.00008 0.00000 0.00008 0.00002 -0.00011 -0.00007 0.00006 0.00017 -0.00007 -0.00001 0.00002 0.00000 0.00009 0.00007 -0.00016 0.00000 -0.00003 0.00004 0.00006 0.00010 -0.00070 0.00005 -0.00102 -0.00027 0.00005 -0.00016 0.00036 0.00016 0.00015 -0.00005 -0.00012 0.00009 -0.00134 -0.00234 -0.00135 -0.00235 -0.00140 -0.00240 -0.00055 -0.00054 -0.00073 -0.00039 -0.00037 -0.00057 -0.00050 -0.00048 -0.00068 -0.00012 0.00010 0.00075 0.00096 0.00011 0.00015 0.00019 0.00023 0.00016 0.00020 -0.00015 -0.00003 -0.00005 0.00003 -0.00009 -0.00001 -0.00005 -0.00004 0.00001 0.00007 0.00002 0.00001 -0.00005 -0.00004 -0.00008 -0.00002 0.00000 -0.00001 -0.00007 -0.00008 0.00007 0.00001 -0.00002 -0.00018 0.00023 -0.00006 -0.00002 0.00003 0.00001 -0.00029 0.00005 0.00025 -0.00004 -0.00021 -0.00017 0.00005 0.00007 0.00034 -0.00002 0.00008 -0.00006 0.00010 0.00010 -0.00020 0.00008 0.00000 -0.00007 0.00041 0.00006 -0.00106 0.00009 -0.00122 -0.00007 -0.00005 -0.00014 0.00011 0.00002 0.00007 -0.00041 -0.00001 0.00008 -0.00221 -0.00374 -0.00222 -0.00375 -0.00234 -0.00387 0.00047 0.00036 0.00053 0.00062 0.00051 0.00069 0.00065 0.00053 0.00071 -0.00010 0.00043 0.00123 0.00176 0.00085 0.00048 0.00111 0.00074 0.00065 0.00028 2.64957 1.88186 2.36361 2.65727 2.63382 1.92688 2.66002 2.54174 2.84600 2.91028 2.09357 2.09343 2.64704 2.86319 2.09083 2.09107 2.05534 2.05489 1.90828 1.88686 2.19093 2.20539 1.83721 1.94748 1.93378 1.93398 1.90003 1.89945 1.84590 2.13675 1.82215 2.32428 1.95625 1.93998 1.93824 1.88884 1.88830 1.84794 1.93964 2.10350 2.24005 2.13047 1.93512 2.21759 1.93892 2.15161 2.19265 -0.00095 3.14005 -3.14049 -0.00016 0.00282 -3.14004 0.00017 -3.14136 3.14003 -0.00150 -0.00001 -3.14132 -0.00010 3.14143 -3.13123 0.01205 1.03176 -2.10815 -1.01163 2.13164 3.13668 -1.03020 1.02231 -1.00686 1.10944 -3.12123 0.99718 3.11348 -1.11719 0.00011 3.14139 3.14023 -0.00167 3.13137 -0.01086 0.98588 -2.15634 -1.00891 2.13205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000023 0.005243 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366108e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 10 9 18 9 6 10 15 8 10 6 7 11 12 8 9 13 14 16 17 1.4022 0.9959 1.2508 1.4062 1.3938 1.0197 1.4077 1.345 1.506 1.54 1.1079 1.1078 1.4008 1.5152 1.1065 1.1066 1.0876 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 6 6 10 8 6 6 6 7 7 11 3 3 5 5 5 5 9 9 13 4 4 6 1 1 2 3 3 4 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 18 10 15 15 10 7 11 12 11 12 12 5 8 8 9 13 14 13 14 14 6 16 16 2 7 7 4 17 17 109.3406 108.1138 125.5269 126.3592 105.2653 111.5931 110.7842 110.8122 108.8649 108.8289 105.7615 122.4438 104.3991 133.1569 112.0873 111.1652 111.0629 108.2195 108.1878 105.8598 111.134 120.5173 128.3487 122.0611 110.8687 127.0701 111.0878 123.2786 125.6337 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 18 18 10 10 15 15 6 6 15 15 10 10 8 8 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 3 3 5 5 5 5 13 13 14 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 9 9 6 6 6 6 10 10 10 10 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 2 7 5 8 5 8 4 17 4 17 6 16 3 17 3 8 3 8 3 8 9 13 14 9 13 14 9 13 14 4 16 4 16 1 2 1 2 1 -0.0777 179.9081 -179.8759 -0.0145 0.2317 -179.9068 0.0125 -179.9787 179.9037 -0.0875 -0.0047 -179.9611 -0.0048 179.9861 -179.2794 0.9045 59.2428 -120.5733 -57.8281 122.3558 179.6918 -59.0467 58.5435 -57.7243 63.5371 -178.8726 57.0975 178.3589 -64.0509 0.012 179.9641 179.8517 -0.1961 179.3654 -0.6497 56.4231 -123.5919 -57.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 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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 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13229 0.85943 0.95230 0.86638 1.01845 1.20758 1.25258 0.19916 0.41737 0.48598 1.13248 0.85922 0.97467 0.84038 1.29928 1.07292 1.02772 0.41751 0.25475 0.34157 1.15914 0.83105 0.84212 0.68893 1.01944 1.03779 1.09445 0.10785 0.22539 0.36995 1.15976 0.83038 0.89179 0.71475 1.03775 1.01332 0.88449 0.13692 0.16515 0.20724 1.17420 0.81423 0.72185 0.64686 0.85883 0.90154 0.94061 0.07524 0.14404 0.23494 1.17426 0.81408 0.75825 0.26686 0.89644 0.88025 0.84889 -0.13330 -0.02747 0.12451 1.17421 0.81417 0.73143 0.61519 0.84759 0.92193 0.93759 0.07564 0.14778 0.22002 1.17422 0.81418 0.75193 0.50557 0.84832 0.93881 0.88312 0.09411 0.22029 0.23731 1.17460 0.81399 0.81088 0.19803 0.90688 0.81274 0.74055 0.11629 0.09561 0.15706 1.17428 0.81426 0.77253 0.40768 0.87827 0.86203 0.88207 0.12886 0.16718 0.21062 0.51522 0.26125 0.51236 0.23219 0.51024 0.22416 0.51058 0.22480 0.49387 0.19603 0.51999 0.21433 0.51661 0.22625 0.47756 0.14194 -2.2728 2.0006 -1.8686 3.5580 -61.8538 -58.9955 -57.5983 14.8285 -2.4366 -5.6563 -2.3713 0.4870 1.8843 14.8285 -2.4366 -5.6563 -87.5215 9.5769 0.6011 13.0661 13.0837 -26.0409 1.5430 1.9307 -2.5858 1.5681 -1863.9972 -258.7367 -129.7530 200.0806 -19.4959 11.6787 -15.4071 -0.5211 1.9110 -460.5554 -386.7642 -61.8075 -31.2787 -7.9134 0.9263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.322180 0.000000 6.237326 5.361748 0.000000 6.731817 6.613624 2.258518 0.000000 3.770848 2.880353 2.552959 3.801344 0.000000 4.922260 4.373990 1.406154 2.316366 1.506034 0.000000 2.403201 2.478898 3.853517 4.436172 1.540013 2.519295 0.000000 5.325686 5.338932 2.217903 1.407651 2.667638 1.400783 3.058587 0.000000 1.402170 1.250797 5.077421 5.927756 2.534185 3.867921 1.515151 4.565713 0.000000 7.153396 6.583832 1.393805 1.345050 3.707639 2.266859 4.756206 2.188069 6.134755 0.000000 4.049459 2.796729 2.874899 4.376699 1.107862 2.163241 2.168479 3.370131 2.754817 4.112926 0.000000 4.051871 2.780510 2.866288 4.381549 1.107791 2.163539 2.167960 3.378739 2.749293 4.110123 1.766720 0.000000 2.621153 3.178026 4.136372 4.352370 2.196901 2.785331 1.106467 2.985899 2.137351 4.852016 2.545423 3.098923 0.000000 2.631612 3.170685 4.125203 4.348989 2.195679 2.779895 1.106560 2.987268 2.137009 4.842727 3.098593 2.546812 1.765771 0.000000 6.611233 5.383635 1.019662 3.236026 2.841068 2.164093 4.321666 3.207763 5.336011 2.160444 2.919425 2.901793 4.722294 4.707736 0.000000 4.918389 5.404140 3.284516 2.172405 3.115431 2.244040 2.946531 1.087641 4.433744 3.216880 3.867781 3.881519 2.666431 2.677217 4.250808 0.000000 8.219564 7.536341 2.188247 2.166990 4.686466 3.306963 5.817868 3.247197 7.163372 1.087404 4.998683 4.993371 5.921019 5.909781 2.596467 4.235594 0.000000 0.995854 2.398956 7.026604 7.671459 4.497753 5.765254 3.272409 6.270350 1.970458 8.021325 4.649558 4.648970 3.539212 3.545897 7.306272 5.904555 9.072190 0.000000 4.4066182 0.5475670 0.4900191 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2734 LenP2D= 9884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.547769991626 -492.616497440445 -0.068727448819 -492.682068851651 -0.065571411206 -492.270731527951 0.411337323699 -492.725211429658 -0.454479901706 -492.759457660964 -0.034246231306 -492.765862223282 -0.006404562318 -492.766140454348 -0.000278231066 -492.766146919798 -0.000006465450 -492.766127261918 0.000019657880 -492.766127208484 0.000000053434 -492.766127387258 -0.000000178774 -492.766127397569 -0.000000010311 -492.766127405685 -0.000000008116 -492.766127405935 -0.000000000250 -492.766127406004 -0.000000000069 -492.766127406006 -0.000000000002 -492.766127406 17 4.914110745458e+02 -2.150102630356e+03 6.669812118723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050460. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.94178874e-01 7.87091892e-01 -7.35172694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007661063 -0.026798181 -0.012515591 -0.018384464 0.037740534 0.018757830 0.017767992 0.023947998 -0.017883514 0.026004395 -0.024519702 0.006353656 0.011498545 -0.000723796 0.003996631 -0.073192502 0.016914807 0.008641239 -0.004014659 0.000132374 0.002650471 -0.000421201 -0.037897135 0.020281823 0.026085544 -0.009273826 -0.006791087 0.036568213 0.020489667 -0.020517051 -0.002423871 0.004398791 -0.001173032 -0.004827859 0.001491837 0.003663579 0.001555285 -0.005016091 -0.005504449 0.002094202 -0.006678014 -0.001681910 -0.002533687 0.004627809 -0.001690177 -0.002302781 -0.003588472 0.002808479 0.005271042 0.000502232 -0.001553046 -0.011083131 0.004249166 0.002156150 0.073192502 0.017591355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.780405348374 -492.780438387126 -0.000033038752 -492.780438606973 -0.000000219847 -492.780438631598 -0.000000024624 -492.780438663411 -0.000000031814 -492.780438664798 -0.000000001386 -492.780438665025 -0.000000000227 -492.780438665045 -0.000000000020 -492.780438665053 -0.000000000009 -492.780438665 9 4.905615267749e+02 -2.129150184464e+03 6.570509122825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048460. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-1.48422 -0.76099 -0.17319 -0.20161 -0.14808 0.01694 -0.06506 0.02676 -0.42862 0.30520 -0.52747 -0.40436 -0.10773 -0.16693 -0.10356 0.33214 0.00138 -0.03529 -0.03100 -0.06346 -0.03947 0.02095 0.00173 -0.01157 -0.00743 0.00192 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 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 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85936 0.95503 0.89047 1.00939 1.16721 1.26635 0.21798 0.39951 0.51564 1.13255 0.85916 0.97793 0.85395 1.28185 1.07868 1.01323 0.41330 0.24426 0.37716 1.15921 0.83107 0.83588 0.72806 0.98544 0.99914 1.12439 0.09694 0.18827 0.46018 1.15987 0.83029 0.89470 0.75651 0.99581 1.03591 0.85962 0.10545 0.13254 0.30645 1.17422 0.81426 0.72102 0.64381 0.85274 0.89322 0.94352 0.06586 0.14210 0.21974 1.17438 0.81419 0.75633 0.33295 0.85834 0.85859 0.84772 -0.14429 -0.08891 0.22480 1.17421 0.81422 0.72653 0.63793 0.84099 0.90750 0.94652 0.06508 0.12748 0.22392 1.17433 0.81419 0.75242 0.55261 0.83579 0.94327 0.83500 0.07480 0.19366 0.26644 1.17471 0.81391 0.80997 0.24552 0.89506 0.81608 0.70132 0.12183 0.06264 0.18361 1.17438 0.81430 0.77431 0.42152 0.88742 0.85041 0.84178 0.11541 0.13669 0.23099 0.50848 0.24923 0.50842 0.24964 0.50462 0.23209 0.50450 0.23186 0.49167 0.20159 0.51617 0.22434 0.51174 0.23170 0.47249 0.14699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.413321 -0.232059 -0.408581 -0.077163 -0.470489 0.365897 -0.464389 -0.442517 0.175357 -0.247189 0.242293 0.241945 0.263289 0.263634 0.306739 0.259485 0.256553 0.380516 0.00000 -6.37226659e-01 9.18508176e-01 5.57110269e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6197 2.3346 0.0142 2.8415 -60.2465 -58.8149 -59.5202 17.5746 -0.0397 -0.4984 -0.7193 0.7123 0.0070 17.5746 -0.0397 -0.4984 -62.6996 13.9862 9.4729 20.3688 19.3046 4.0729 -6.9663 0.9248 2.4178 -1.4106 -1908.3173 -313.0238 -73.0904 237.4510 16.6711 13.7360 0.2105 26.0799 1.5237 -498.3236 -402.7451 -68.7471 -5.5532 8.1874 -7.7742 0 -492.7804387 6.374E-9 3.828E-5 -0.5348086,0.5295992,0.0052094,13.0663214,-0.0294819,-0.3705194 C01 [X(C6H8N2O2)] -0.6372267 0.9185082 0.0055711 @ 0.000008914 0.000010657 0.000028451 0.000054899 -0.000046914 0.000023272 0.000037702 0.000027393 0.000037727 -0.000027394 0.000026054 0.000017606 0.000014602 0.000046346 0.000030398 0.000032191 -0.000153288 -0.000079815 -0.000058586 -0.000020138 0.000019437 0.000030797 0.000052200 0.000036920 -0.000057419 0.000004283 -0.000071968 -0.000099017 0.000005032 -0.000006127 -0.000011939 0.000003219 0.000002692 0.000000756 0.000010663 -0.000002109 0.000001040 0.000022636 0.000001764 0.000020780 0.000007494 0.000011792 0.000006086 -0.000002035 -0.000029327 -0.000002962 0.000004532 -0.000017763 -0.000001162 0.000001668 -0.000001310 0.000050710 0.000000199 -0.000001640 132.07639999999998 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000070630 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12671.inp" -scrdir="/scratch/" chk=000070630-Freq.chk nprocshared=4 mem=7GB #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 000070630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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| 0.000121 0.000034 0.019923 0.007029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635244e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.7572899399 116 272 116 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.322181 0.000000 6.237327 5.361748 0.000000 6.731817 6.613624 2.258518 0.000000 3.770849 2.880353 2.552959 3.801344 0.000000 4.922260 4.373990 1.406153 2.316366 1.506034 0.000000 2.403202 2.478898 3.853516 4.436171 1.540013 2.519294 0.000000 5.325686 5.338932 2.217902 1.407651 2.667638 1.400783 3.058587 0.000000 1.402170 1.250796 5.077421 5.927756 2.534185 3.867921 1.515152 4.565713 0.000000 7.153397 6.583832 1.393805 1.345050 3.707639 2.266860 4.756206 2.188069 6.134756 0.000000 4.049459 2.796729 2.874899 4.376699 1.107862 2.163241 2.168479 3.370131 2.754816 4.112927 0.000000 4.051872 2.780511 2.866288 4.381549 1.107791 2.163538 2.167960 3.378739 2.749294 4.110123 1.766720 0.000000 2.621153 3.178026 4.136372 4.352370 2.196901 2.785331 1.106467 2.985899 2.137351 4.852016 2.545423 3.098924 0.000000 2.631612 3.170685 4.125203 4.348989 2.195680 2.779895 1.106560 2.987268 2.137009 4.842728 3.098593 2.546813 1.765771 0.000000 6.611234 5.383635 1.019663 3.236026 2.841068 2.164094 4.321666 3.207763 5.336012 2.160445 2.919425 2.901793 4.722295 4.707736 0.000000 4.918389 5.404139 3.284516 2.172405 3.115432 2.244040 2.946530 1.087642 4.433744 3.216880 3.867781 3.881519 2.666431 2.677217 4.250809 0.000000 8.219565 7.536341 2.188247 2.166991 4.686466 3.306964 5.817868 3.247198 7.163372 1.087405 4.998684 4.993371 5.921020 5.909782 2.596467 4.235595 0.000000 0.995854 2.398956 7.026604 7.671459 4.497753 5.765254 3.272410 6.270350 1.970458 8.021325 4.649558 4.648970 3.539212 3.545897 7.306273 5.904555 9.072191 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,7,8,10,6,9,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2CC3CC3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s6;s1s2s7;s3s4;s5;s5;s7;s7;s3;s8;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 4.4066178 0.5475670 0.4900191 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= 2926 NPrTT= 15112 LenC2= 2734 LenP2D= 9884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.574195461441 -492.635975128890 -0.061779667449 -492.691234616966 -0.055259488075 -492.283043085576 0.408191531390 -492.743117961080 -0.460074875504 -492.773427201636 -0.030309240557 -492.780307815278 -0.006880613642 -492.780502237654 -0.000194422376 -492.780508142444 -0.000005904790 -492.780509625732 -0.000001483288 -492.780425479237 0.000084146495 -492.780425564649 -0.000000085412 -492.780425533208 0.000000031441 -492.780425587776 -0.000000054568 -492.780425590955 -0.000000003178 -492.780425591065 -0.000000000111 -492.780425591086 -0.000000000021 -492.780425591087 -0.000000000001 -492.780425591 18 4.905615533312e+02 -2.129150166583e+03 6.570508977206e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048652. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24040593. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.46D+02 7.29D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 7.53D+01 2.58D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.81D-01 8.18D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 3.42D-04 2.51D-03. 39 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 5.28D-08 2.74D-05. 6 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 3.68D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.04D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.519 -0.009 84.074 0.136 -0.029 44.396 163.331 7.230 185.690 0.316 -0.123 69.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.300S Fri Jun 9 03:06:26 2017 -18.82024 -18.77869 -14.05726 -13.98525 -10.05004 -9.95246 -9.94668 -9.93245 -9.92761 -9.91327 -1.02705 -0.94724 -0.93408 -0.80014 -0.74905 -0.68427 -0.62523 -0.56230 -0.55770 -0.52750 -0.49116 -0.45161 -0.44936 -0.42343 -0.40329 -0.39865 -0.37273 -0.36959 -0.36654 -0.34882 -0.34051 -0.32843 -0.28681 -0.24824 -0.24513 -0.21160 -0.20317 -0.06187 -0.01772 0.01982 0.02804 0.04499 0.07947 0.09340 0.11488 0.13209 0.14140 0.15008 0.15124 0.15730 0.16568 0.17664 0.21245 0.22471 0.23480 0.24985 0.25885 0.26317 0.27545 0.28003 0.30558 0.31823 0.35069 0.35678 0.36490 0.37555 0.38317 0.39472 0.41423 0.44675 0.45046 0.46465 0.47955 0.49463 0.52065 0.54455 0.55978 0.58423 0.60337 0.61359 0.63620 0.66299 0.69846 0.76491 0.77637 0.78938 0.79816 0.81573 0.83083 0.88415 0.89202 0.92568 0.93427 0.95073 1.02497 1.04567 1.08131 1.11513 1.14986 1.20867 1.25235 1.34093 1.45734 1.47111 1.55923 1.67799 22.36165 22.43196 22.48658 22.59725 22.62622 22.66882 31.45725 31.51807 41.44458 41.51374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.413319 -0.232061 -0.408557 -0.077149 -0.470489 0.365847 -0.464378 -0.442514 0.175363 -0.247212 0.242297 0.241949 0.263287 0.263631 0.306739 0.259491 0.256564 0.380511 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 C C C C C C -0.032808 -0.232061 -0.101818 -0.077149 0.013758 0.365847 0.062540 -0.183023 0.175363 0.009352 0.00000 6.05631597e-01 9.39701280e-01 1.14496012e-05 1.08518880e+02 -8.72575962e-03 8.40744572e+01 1.35791487e-01 -2.90665795e-02 4.43959421e+01 -25.0473 -4.6382 -0.0010 -0.0006 0.0006 4.3764 24.3796 36.4789 76.0951 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 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|A|A|A|A|A|A|A|A|A 20.6041 33.7471 75.7679 97.7094 212.7061 235.6221 315.4606 476.6539 509.6507 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