Gaussian 09 GINC-KIMIK2025 CBGUSER 000238502 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30742.inp" -scrdir="/scratch/" chk=000238502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 5 9 11 10 12 5 7 8 13 6 9 14 15 16 17 18 19 20 21 10 22 12 23 24 1.2071 1.3608 1.3579 1.3524 1.3585 1.5295 1.5288 1.5303 1.1202 1.5279 1.4932 1.1163 1.114 1.0999 1.0959 1.0956 1.0988 1.0967 1.096 1.4219 1.097 1.4113 1.0958 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|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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 5 5 5 7 7 8 1 1 4 5 5 5 9 9 14 4 4 4 16 16 17 4 4 4 19 19 20 2 2 6 3 3 9 2 2 12 3 3 11 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 12 7 8 13 8 13 13 4 6 6 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 10 10 9 22 22 12 23 23 11 24 24 117.5428 117.4566 109.0817 108.1653 109.8923 111.9554 108.8173 108.9142 123.8423 119.845 116.3064 112.6726 108.5305 109.3999 110.8999 110.2446 104.778 111.2989 111.2209 111.7731 107.3971 107.3763 107.5527 111.5009 110.9375 111.9792 107.0896 107.7273 107.3694 117.8437 120.7496 121.4065 121.5312 117.005 121.4637 121.3976 116.6131 121.9893 121.3215 116.709 121.9695 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|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 9 9 12 12 10 10 7 7 8 8 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 1 1 1 4 4 4 5 5 14 14 15 15 2 2 6 6 2 2 23 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 9 9 11 11 10 10 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 6 10 12 23 9 22 11 24 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 14 15 9 14 15 2 10 2 10 2 10 3 22 3 22 3 24 3 24 -179.6225 0.2631 -0.2383 179.7759 -0.1345 179.8417 0.1609 -179.8269 -48.7343 130.357 73.2628 -107.6459 -167.9521 11.1393 55.3505 175.0622 -64.708 -64.3278 55.3839 175.6137 175.2343 -65.054 55.1758 -59.5065 -178.7746 61.284 60.7078 -58.5603 -178.5017 -178.9107 61.8212 -58.1202 -126.2313 110.5541 -3.2277 54.6388 -68.5758 177.6425 -108.968 71.1471 12.9163 -166.9686 128.5014 -51.3834 -0.0802 179.9447 179.8014 -0.1737 0.0264 -179.9865 -179.9886 -0.0014 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|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-06 127 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4429 LenP2D= 15575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.69D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00208 0.00342 0.00379 0.00562 0.01486 0.01912 0.02002 0.02190 0.02265 0.02743 0.03243 0.03613 0.03952 0.04511 0.05324 0.05447 0.05493 0.05567 0.05666 0.05814 0.06482 0.09187 0.12975 0.15320 0.15740 0.15898 0.15929 0.15997 0.16003 0.16016 0.16121 0.16234 0.16955 0.17907 0.19986 0.22341 0.23411 0.23752 0.24790 0.25435 0.26804 0.27883 0.29579 0.30434 0.31058 0.31875 0.32184 0.32378 0.33731 0.33862 0.34013 0.34100 0.34150 0.34175 0.34229 0.34295 0.35042 0.37341 0.39996 0.43573 0.49817 0.51733 0.52740 0.54142 0.83330 RFO step: Lambda=-8.66840342D-08. 1 2 3 0.00120299 0.00000144 0.00000000 0.00000140 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.37628 2.59329 2.57930 2.57820 2.58428 2.89505 2.94761 2.91359 2.09573 2.93146 2.86601 2.08516 2.08317 2.08820 2.08699 2.08879 2.08592 2.08814 2.08735 2.68888 2.06895 2.67362 2.06929 2.06841 2.04084 2.03108 1.89107 1.95189 1.86816 1.94148 1.88015 1.92805 2.15220 2.09635 2.03464 1.92094 1.91584 1.88814 1.89298 1.92647 1.91961 1.92865 1.91070 1.96059 1.88901 1.89193 1.88103 1.93010 1.92517 1.94301 1.89756 1.87639 1.89010 2.05265 2.10556 2.12475 2.13730 2.03547 2.11041 2.12867 2.03639 2.11812 2.12291 2.03823 2.12204 3.12367 0.00493 -0.00126 3.13805 0.00224 -3.13824 0.00153 -3.14105 -1.72540 1.41912 0.42068 -2.71800 2.53460 -0.60408 1.11807 -3.08620 -0.99717 -1.03430 1.04462 3.13365 3.13347 -1.07080 1.01823 -1.01419 -3.11386 1.07059 1.10300 -0.99668 -3.09541 -3.09304 1.09047 -1.00827 -1.68985 2.51107 0.41629 1.44892 -0.63335 -2.72812 -1.44065 1.67782 0.65551 -2.50920 2.75961 -0.40511 -0.00569 3.13474 -3.12347 0.01696 -0.00209 3.14053 -3.14129 0.00133 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00015 0.00012 -0.00001 0.00006 0.00006 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00005 0.00026 -0.00016 -0.00009 0.00014 0.00007 -0.00022 -0.00017 0.00010 0.00007 -0.00046 0.00016 0.00007 0.00017 0.00006 -0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00005 0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00008 -0.00051 -0.00003 -0.00010 0.00043 -0.00049 0.00037 0.00009 0.00042 0.00034 0.00068 -0.00008 0.00026 -0.00057 -0.00058 -0.00053 -0.00064 -0.00065 -0.00060 -0.00050 -0.00051 -0.00046 -0.00159 -0.00156 -0.00158 -0.00127 -0.00124 -0.00125 -0.00123 -0.00120 -0.00121 0.00045 0.00043 0.00030 0.00013 0.00010 -0.00003 0.00007 0.00018 0.00010 0.00021 0.00023 0.00034 0.00040 -0.00015 0.00029 -0.00026 0.00083 -0.00007 0.00033 -0.00057 0.00012 -0.00003 0.00000 0.00000 0.00003 0.00024 -0.00005 -0.00004 0.00007 -0.00008 -0.00016 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00008 0.00002 -0.00002 -0.00003 0.00006 0.00006 0.00008 0.00007 -0.00015 0.00005 -0.00016 0.00003 -0.00020 0.00012 0.00015 -0.00001 0.00012 0.00014 -0.00012 0.00000 -0.00015 0.00017 -0.00025 -0.00003 -0.00005 -0.00004 0.00020 -0.00001 0.00007 -0.00006 -0.00004 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00004 -0.00013 -0.00023 -0.00008 0.00050 -0.00062 0.00025 0.00029 -0.00015 -0.00061 -0.00060 -0.00070 -0.00069 -0.00063 -0.00062 -0.00085 -0.00092 -0.00094 -0.00080 -0.00087 -0.00089 -0.00089 -0.00096 -0.00098 -0.00192 -0.00181 -0.00188 -0.00204 -0.00193 -0.00199 -0.00195 -0.00184 -0.00190 0.00057 0.00089 0.00078 0.00055 0.00087 0.00076 -0.00052 -0.00042 -0.00081 -0.00071 -0.00067 -0.00057 0.00061 -0.00030 0.00051 -0.00040 0.00005 0.00052 -0.00056 -0.00009 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00023 -0.00019 0.00008 0.00006 -0.00002 -0.00009 -0.00004 0.00001 0.00001 0.00005 0.00003 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00006 0.00018 -0.00014 -0.00011 0.00011 0.00013 -0.00016 -0.00009 0.00017 -0.00008 -0.00040 0.00000 0.00011 -0.00004 0.00019 0.00014 0.00004 0.00014 0.00012 -0.00015 -0.00005 -0.00011 0.00016 -0.00020 -0.00002 -0.00009 -0.00002 0.00018 0.00002 0.00004 -0.00006 -0.00007 0.00006 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00004 -0.00011 -0.00031 -0.00059 0.00048 -0.00072 0.00068 -0.00019 0.00021 -0.00053 -0.00018 -0.00036 -0.00001 -0.00071 -0.00036 -0.00142 -0.00150 -0.00147 -0.00144 -0.00151 -0.00149 -0.00139 -0.00147 -0.00144 -0.00351 -0.00337 -0.00345 -0.00331 -0.00317 -0.00325 -0.00318 -0.00304 -0.00312 0.00102 0.00131 0.00107 0.00068 0.00097 0.00073 -0.00044 -0.00024 -0.00071 -0.00050 -0.00044 -0.00024 0.00101 -0.00045 0.00080 -0.00066 0.00088 0.00046 -0.00023 -0.00066 2.37632 2.59327 2.57929 2.57818 2.58428 2.89528 2.94742 2.91367 2.09579 2.93144 2.86591 2.08512 2.08318 2.08822 2.08704 2.08881 2.08591 2.08816 2.08730 2.68890 2.06894 2.67365 2.06930 2.06841 2.04085 2.03113 1.89125 1.95175 1.86805 1.94159 1.88028 1.92789 2.15211 2.09652 2.03455 1.92054 1.91584 1.88825 1.89294 1.92665 1.91975 1.92869 1.91084 1.96070 1.88885 1.89188 1.88092 1.93025 1.92497 1.94299 1.89747 1.87637 1.89028 2.05267 2.10560 2.12468 2.13723 2.03553 2.11042 2.12865 2.03643 2.11810 2.12289 2.03829 2.12201 3.12356 0.00462 -0.00185 3.13853 0.00152 -3.13755 0.00133 -3.14084 -1.72592 1.41894 0.42032 -2.71800 2.53388 -0.60444 1.11665 -3.08769 -0.99864 -1.03573 1.04311 3.13216 3.13207 -1.07227 1.01679 -1.01770 -3.11723 1.06714 1.09969 -0.99984 -3.09866 -3.09622 1.08743 -1.01138 -1.68883 2.51238 0.41737 1.44960 -0.63237 -2.72739 -1.44109 1.67758 0.65481 -2.50970 2.75917 -0.40534 -0.00468 3.13429 -3.12267 0.01630 -0.00121 3.14099 -3.14153 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.005774 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.618244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 5 9 11 10 12 5 7 8 13 6 9 14 15 16 17 18 19 20 21 10 22 12 23 24 1.2575 1.3723 1.3649 1.3643 1.3675 1.532 1.5598 1.5418 1.109 1.5513 1.5166 1.1034 1.1024 1.105 1.1044 1.1053 1.1038 1.105 1.1046 1.4229 1.0948 1.4148 1.095 1.0946 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 5 5 5 7 7 8 1 1 4 5 5 5 9 9 14 4 4 4 16 16 17 4 4 4 19 19 20 2 2 6 3 3 9 2 2 12 3 3 11 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 12 7 8 13 8 13 13 4 6 6 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 10 10 9 22 22 12 23 23 11 24 24 116.9316 116.3722 108.3505 111.8352 107.0378 111.2387 107.7245 110.4691 123.3119 120.1119 116.576 110.0617 109.7698 108.1826 108.4596 110.3783 109.9854 110.5034 109.4752 112.3332 108.2321 108.3995 107.7752 110.5865 110.3042 111.3264 108.7221 107.5092 108.2945 117.6081 120.6395 121.739 122.4583 116.6241 120.9175 121.9638 116.6767 121.3593 121.6338 116.782 121.5842 -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|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 9 9 12 12 10 10 7 7 8 8 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 1 1 1 4 4 4 5 5 14 14 15 15 2 2 6 6 2 2 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 9 9 11 11 10 10 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 6 10 12 23 9 22 11 24 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 14 15 9 14 15 2 10 2 10 2 10 3 22 3 22 3 24 3 178.9731 0.2826 -0.072 179.7971 0.1285 -179.8077 0.0876 -179.9689 -98.8579 81.3094 24.103 -155.7298 145.2217 -34.6111 64.0605 -176.826 -57.1336 -59.2608 59.8526 179.545 179.5343 -61.3522 58.3402 -58.1086 -178.4109 61.3404 63.197 -57.1053 -177.354 -177.2183 62.4793 -57.7694 -96.8214 143.8734 23.8518 83.017 -36.2881 -156.3098 -82.543 96.1322 37.5582 -143.7666 158.1139 -23.2109 -0.3262 179.6073 -178.9617 0.9717 -0.1199 179.9393 -179.9829 -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|-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 0 0 0 0 0 0 152.10909999999996 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-0.43722 0.80365 -0.34205 -0.14482 1.05736 1.84293 0.65734 -0.47519 0.15822 1.63766 -1.09818 1.05455 0.53212 0.74157 2.21247 -1.90594 0.29360 -1.95585 0.03221 -0.06391 -0.01718 -0.01052 0.01401 0.01726 0.04514 0.01064 0.04037 0.00296 -0.00287 -0.11973 -0.00030 0.00002 -0.00034 0.00009 -0.00008 -0.00002 -0.00038 -0.00011 -0.00027 -0.00008 -0.00006 -0.00001 -0.00002 0.00000 0.02170 0.02188 -0.02772 0.02828 0.06793 0.00205 -0.00708 0.08440 0.03171 0.04129 0.09224 0.11740 0.10146 0.03925 0.07965 -0.03899 0.05105 -0.12863 -0.01030 -0.08240 0.10404 0.00393 0.01133 -0.01479 -0.00495 -0.00069 -0.00086 0.00383 0.02057 0.06061 -0.06044 0.00065 -0.00032 0.00154 0.00123 -0.01699 -0.01254 0.03149 -0.03279 -0.00992 0.00122 -0.07351 0.04092 -0.02693 0.07923 0.00159 0.02395 -0.00778 -0.02474 -0.00949 0.04094 -0.00704 -0.07840 0.03673 -0.05102 0.07046 -0.00883 -0.05331 -0.03134 -0.00233 0.07889 0.08227 0.01565 -0.04510 0.00592 0.07937 0.00501 0.05524 -0.04714 0.01693 0.04441 0.05853 0.08035 -0.09126 -0.14872 0.04914 -0.03588 0.05670 0.02162 0.04097 -0.00233 0.02442 0.03826 -0.00436 -0.01604 0.00483 -0.00413 -0.01627 0.00533 0.04155 -0.07294 0.01417 -0.06346 -0.10590 0.02394 0.18344 -0.00272 0.08894 -0.02729 0.12496 -0.05427 0.10682 0.00062 0.14136 -0.13143 -0.81897 -0.19679 0.40189 -0.25793 -0.21407 0.13910 0.07609 0.44377 0.31912 0.85879 -0.19205 0.24686 -0.47252 -0.02237 0.02521 -0.01406 0.00037 0.00097 -0.00167 0.00071 0.00080 0.00296 0.00071 0.01241 -0.01554 -0.00141 -0.00013 0.00219 -0.00001 0.00057 -0.00007 0.00082 0.00127 0.00060 0.00078 0.00085 -0.00006 0.00024 0.00300 -0.00483 -0.00160 -0.00168 -0.00448 -0.00373 0.00195 0.00607 0.02806 0.01087 0.04868 0.00876 0.05479 0.05446 0.00480 0.06914 -0.04342 0.03488 -0.09386 -0.00410 -0.04773 0.04993 0.00367 -0.00154 -0.00388 -0.00131 -0.00840 -0.00454 0.00188 0.04126 0.11067 -0.11011 -0.00100 0.00986 0.00692 0.02507 -0.13609 -0.15404 0.23651 -0.53515 -0.09192 -0.30716 -0.36812 0.65711 -0.16305 0.55134 0.22237 0.40093 -0.10387 -0.12105 0.07030 0.48759 -0.01994 -0.35922 0.42727 -0.07084 0.64097 -0.10581 -0.59294 0.02763 -0.16384 1.34492 0.19633 0.56079 -0.30114 0.01513 0.55820 0.03766 0.31737 -0.46281 0.33258 -0.53957 0.95557 0.67381 -1.15614 -2.13478 0.53849 0.08375 1.54890 -0.55033 1.31258 1.06153 1.13890 0.77056 -0.28165 0.03011 0.43964 -1.42392 0.30708 -0.15006 0.95512 -0.79245 0.17256 -0.32856 -0.61766 -0.07560 -1.37194 -0.67984 -0.72344 0.27735 -0.34943 0.12729 -0.12928 -0.11672 -0.06067 0.61696 2.06845 0.57551 -0.73586 0.57278 0.67835 -0.46238 0.01270 -1.52879 -1.22060 -2.98592 0.45748 -1.05527 1.97785 0.13284 -0.08006 0.00770 -0.00847 -0.00436 -0.00444 -0.01369 -0.01044 -0.05242 -0.00854 -0.09284 0.09625 0.01208 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85919 0.97730 0.82925 1.24442 1.16244 0.99731 0.36962 0.28363 0.30176 1.15979 0.83025 0.89329 0.74921 0.89267 0.88865 1.13721 0.14746 0.02384 0.28252 1.15979 0.83030 0.89542 0.73880 0.88439 0.88209 1.14914 0.14624 0.02450 0.26575 1.17428 0.81413 0.72591 0.56882 0.88966 0.86552 0.88747 0.05206 0.08331 0.09076 1.17464 0.81377 0.79731 0.34822 0.86734 0.88357 0.71247 0.03750 0.03898 0.11514 1.17420 0.81408 0.72316 0.72638 0.87134 0.91131 0.93248 0.08264 0.17507 0.21997 1.17421 0.81430 0.72532 0.69737 0.86496 0.93269 0.92548 0.13892 0.22801 0.22286 1.17422 0.81430 0.72583 0.69637 0.93304 0.91186 0.87779 0.23572 0.20436 0.14030 1.17442 0.81400 0.77258 0.35614 0.82739 0.84342 0.89059 0.06809 -0.00396 0.03541 1.17439 0.81409 0.76628 0.51416 0.80964 0.85745 0.92933 0.16708 0.17075 0.19744 1.17443 0.81421 0.77546 0.46751 0.80464 0.84984 0.93348 0.16002 0.16406 0.16138 1.17442 0.81426 0.77354 0.46106 0.84660 0.85816 0.88604 0.18427 0.13728 0.12246 0.50975 0.24918 0.49827 0.24579 0.50206 0.24989 0.50915 0.24896 0.51366 0.26368 0.51473 0.26422 0.51066 0.25195 0.51320 0.25738 0.51611 0.25012 0.51344 0.22112 0.51370 0.24106 0.51353 0.23843 -0.6058 2.0058 1.5382 2.5993 -72.2311 -72.2865 -76.3271 3.0944 -0.4821 -1.4168 1.3838 1.3284 -2.7122 3.0944 -0.4821 -1.4168 -83.0799 61.4783 -3.9159 -54.3631 45.0391 13.5634 -12.9763 8.7082 6.4259 -10.6661 -2003.1669 -663.2824 -454.2146 216.7583 -84.9119 252.4749 3.0310 -92.5443 24.6091 -447.7615 -426.2848 -166.7358 -3.4470 -9.8579 68.0086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215929 0.000000 4.973792 2.854645 0.000000 2.458504 3.414818 5.458253 0.000000 1.257474 3.217112 4.611757 1.531994 0.000000 2.438220 2.472330 3.831165 2.622948 1.551262 0.000000 3.337557 4.440975 6.703720 1.559809 2.506920 3.298244 0.000000 2.867893 4.454735 6.160883 1.541805 2.545826 3.928132 2.559795 0.000000 3.299045 1.372312 2.443302 3.321545 2.514092 1.516626 4.359324 4.407372 0.000000 3.794790 2.428610 1.364322 4.480242 3.433519 2.568114 5.621578 5.333123 1.422894 0.000000 5.265779 1.364907 2.429294 4.581868 4.409557 3.716371 5.716097 5.382347 2.333012 2.715688 0.000000 5.587109 2.430897 1.367542 5.477747 4.988435 4.252032 6.723220 6.162405 2.735544 2.321442 1.414819 0.000000 3.247927 2.624277 5.021913 1.109013 2.138350 2.671135 2.171677 2.191568 2.947498 4.219128 3.730505 4.798031 0.000000 3.258213 2.610773 4.530942 2.733746 2.186750 1.103417 2.963958 4.234131 2.139496 3.382125 3.939937 4.726580 2.618135 0.000000 2.564660 3.363387 4.045366 3.501703 2.165378 1.102367 4.009574 4.706462 2.163267 2.692746 4.477177 4.751502 3.727370 1.806711 0.000000 3.229779 5.310923 7.311383 2.204891 2.787453 3.778291 1.105029 2.809434 5.009111 6.142754 6.598781 7.489698 3.097217 3.597491 4.254827 0.000000 4.305351 4.946192 7.413204 2.191194 3.468647 4.241270 1.104389 2.798075 5.124182 6.439470 6.129079 7.259792 2.505695 3.809294 5.041938 1.790084 0.000000 3.726541 4.264847 6.599070 2.228247 2.758312 3.009772 1.105339 3.534452 4.164482 5.479144 5.597386 6.627700 2.529445 2.358346 3.649443 1.792744 1.785157 0.000000 2.682418 5.296405 6.758524 2.189158 2.790359 4.319450 2.837525 1.103821 5.015171 5.826972 6.275984 6.939747 3.108696 4.702830 4.894328 2.638596 3.196544 3.852854 0.000000 3.945680 4.995455 6.956743 2.186446 3.502565 4.765304 2.784368 1.104994 5.192953 6.214850 5.859643 6.780890 2.551217 4.883967 5.624433 3.122316 2.567368 3.808159 1.795115 0.000000 3.003157 4.270585 5.610853 2.199086 2.827418 4.110060 3.529026 1.104576 4.244110 4.958159 4.974535 5.597854 2.536347 4.608134 4.882703 3.838093 3.802057 4.395948 1.781054 1.790912 0.000000 3.632553 3.420893 2.097337 4.886186 3.588503 2.805299 5.945980 5.691262 2.196395 1.094840 3.810521 3.304690 4.851992 3.739543 2.505851 6.290842 6.871965 5.804026 5.993509 6.671883 5.354519 0.000000 6.104805 2.098588 3.421691 5.052449 5.166713 4.569923 6.104226 5.774779 3.315030 3.810709 1.095023 2.193916 4.063714 4.618343 5.419098 7.073989 6.336162 6.001005 6.763443 6.063860 5.383496 4.905543 0.000000 6.599006 3.423059 2.101707 6.465479 6.042346 5.346574 7.738876 7.043288 3.830096 3.304946 2.195887 1.094554 5.741270 5.800142 5.824514 8.526807 8.215728 7.665871 7.847004 7.602889 6.393495 4.188545 2.557948 0.000000 1.8031157 0.5298239 0.4884880 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4393 LenP2D= 15293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.93D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.934691997272 -533.930107390941 0.004584606330 -534.069056014945 -0.138948624003 -534.126150943608 -0.057094928663 -534.147977055732 -0.021826112124 -534.149393027453 -0.001415971721 -534.149618878099 -0.000225850646 -534.149646943245 -0.000028065146 -534.149650690499 -0.000003747254 -534.149596541556 0.000054148943 -534.149596477112 0.000000064443 -534.149596736131 -0.000000259018 -534.149596804738 -0.000000068608 -534.149596816045 -0.000000011306 -534.149596817455 -0.000000001410 -534.149596817473 -0.000000000018 -534.149596817476 -0.000000000004 -534.149596817 17 5.320354413471e+02 -2.607228971734e+03 8.593123774575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38340744e-01 7.89140122e-01 6.05161853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040168537 -0.051609169 -0.040745255 0.001467389 0.002580616 0.008803526 -0.004308573 0.000601413 -0.011587230 -0.003692017 0.003237097 0.010086945 -0.034194423 0.043039553 0.038057442 -0.007349980 -0.017828154 0.011057844 0.008918960 -0.000791806 -0.000004606 0.001402069 0.005965470 -0.008088115 -0.003396176 -0.001320901 -0.000193111 0.002902087 -0.003640776 0.002120932 -0.003268148 0.004846931 0.000155856 -0.003819887 0.005653247 0.002610582 0.002044939 -0.005773581 -0.006167873 -0.001290830 0.006833449 -0.005612296 0.004541209 0.004391999 -0.002907684 0.000235432 -0.002152727 -0.002945434 0.001505205 0.006120517 0.000784598 -0.000363856 -0.002926671 0.005906922 0.002075404 -0.003785055 -0.001892748 0.002300339 0.005062465 0.002176476 -0.005324735 0.001044786 -0.002206014 -0.000301602 0.000397330 0.000916197 -0.000351301 0.000048716 -0.000903024 0.000099958 0.000005251 0.000576072 0.051609169 0.012895178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.158155730718 -534.158184992965 -0.000029262247 -534.158184613271 0.000000379694 -534.158185272564 -0.000000659292 -534.158185332582 -0.000000060018 -534.158185342942 -0.000000010360 -534.158185343435 -0.000000000494 -534.158185343481 -0.000000000045 -534.158185343495 -0.000000000015 -534.158185343484 0.000000000011 -534.158185343 10 5.315885884787e+02 -2.578540526602e+03 8.453266121084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764950 -14.030701 -14.029846 -9.996972 -9.975225 -9.961853 -9.958585 -9.958328 -9.922428 -9.916172 -9.899352 -9.884193 -0.960994 -0.918174 -0.848803 -0.749758 -0.728226 -0.678113 -0.621689 -0.612574 -0.595882 -0.560302 -0.485910 -0.478650 -0.464926 -0.443853 -0.440247 -0.408366 -0.406997 -0.391359 -0.380838 -0.367405 -0.363088 -0.352710 -0.342902 -0.322708 -0.316564 -0.308095 -0.302472 -0.296509 -0.264820 -0.258624 -0.210268 -0.204758 -0.100608 -0.082928 -0.061566 0.049137 0.077292 0.094309 0.098152 0.109673 0.115505 0.121738 0.124193 0.137716 0.138091 0.148061 0.148825 0.158437 0.167496 0.174500 0.184222 0.189799 0.203252 0.208992 0.215008 0.226080 0.248720 0.256771 0.263028 0.275896 0.284800 0.296064 0.303283 0.310275 0.313923 0.324221 0.331377 0.339780 0.341652 0.352731 0.374673 0.380336 0.382257 0.401415 0.410768 0.415228 0.425192 0.454630 0.460868 0.477038 0.498825 0.499748 0.508452 0.522481 0.544575 0.599446 0.606266 0.614810 0.631671 0.665045 0.678664 0.692096 0.739517 0.748021 0.789630 0.829427 0.843642 0.875962 0.884399 0.903901 0.931749 0.955980 0.973708 1.001787 1.050083 1.062076 1.079622 1.096601 1.107966 1.130414 1.154893 1.171578 1.200192 1.226612 1.291282 1.315072 1.337049 1.398068 1.524286 1.671229 22.333999 22.380301 22.474697 22.563280 22.588419 22.610084 22.628571 22.642471 22.674140 31.453183 31.527946 41.527187 29.116876 22.045945 22.046667 15.956412 15.955622 15.955352 15.955514 15.954383 15.954128 15.957682 15.957269 15.957003 2.638107 1.793621 2.104234 1.594901 1.477238 1.601713 1.359109 1.681740 1.710089 1.487131 1.501485 1.353011 1.425372 1.295865 1.062872 1.269596 1.176403 1.364109 1.224688 1.616033 1.255213 1.385210 1.097653 1.552767 1.385865 1.523856 1.351721 1.342722 1.302500 1.920320 1.939891 2.186408 1.858965 1.716996 1.896090 1.961103 1.178367 1.180713 1.175779 1.207325 1.418594 1.298442 1.233537 1.348880 1.337470 1.238794 1.104806 1.160752 1.223226 1.382362 1.063688 1.065260 1.467775 1.073227 1.385906 1.427184 1.351820 1.278631 1.083077 1.351726 1.709311 1.492288 1.681789 1.731230 1.909887 1.589716 1.636957 1.510916 1.553895 1.761734 1.840458 2.508270 1.750235 1.978961 2.708275 2.453914 2.174047 2.183294 2.278942 2.396202 1.893271 2.079663 2.998791 2.881499 2.347354 2.132199 2.517542 2.230679 2.115220 2.024438 2.019822 2.243483 2.416605 2.657023 2.620402 2.739187 2.357628 2.526845 2.798715 2.961830 3.103850 3.008489 2.780675 2.662595 2.679599 2.800140 2.710054 2.681817 2.677683 2.613309 2.675621 2.813385 2.917392 2.735410 2.681500 2.907105 3.313740 3.063483 3.911640 5.122658 57.409936 57.410665 57.410310 57.404806 57.390915 57.396216 57.392482 57.382883 57.385700 80.071638 80.067361 105.844509 5.315885884787D+02 PT2527.700S 2018-01-11T11:40:28.000+01:00 Mulliken charges: 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.157388 -0.004893 0.023581 -0.151919 0.211057 -0.630643 -0.724133 -0.713792 0.221920 -0.400613 -0.305029 -0.258097 0.241074 0.255931 0.248049 0.241888 0.222664 0.221054 0.237386 0.229418 0.233766 0.265441 0.245239 0.248038 0.00000 -9.96185 -9.95859 -9.95833 -9.92243 -9.91617 -9.89935 -9.88419 -0.96099 -0.91817 -0.84880 -0.74976 -0.72823 -0.67811 -0.62169 -0.61257 -0.59588 -0.56030 -0.48591 -0.47865 -0.46493 -0.44385 -0.44025 -0.40837 -0.40700 -0.39136 -0.38084 -0.36740 -0.36309 -0.35271 -0.34290 -0.32271 -0.31656 -0.30810 -0.30247 -0.29651 -0.26482 -0.25862 -0.21027 -0.20476 -0.10061 -0.08293 -0.06157 0.04914 0.07729 0.09431 0.09815 0.10967 0.11550 0.12174 0.12419 0.13772 0.13809 0.14806 0.14882 0.15844 0.16750 0.17450 0.18422 0.18980 0.20325 0.20899 0.21501 0.22608 0.24872 0.25677 0.26303 0.27590 0.28480 0.29606 0.30328 0.31027 0.31392 0.32422 0.33138 0.33978 0.34165 0.35273 0.37467 0.38034 0.38226 0.40142 0.41077 0.41523 0.42519 0.45463 0.46087 0.47704 0.49883 0.49975 0.50845 0.52248 0.54458 0.59945 0.60627 0.61481 0.63167 0.66505 0.67866 0.69210 0.73952 0.74802 0.78963 0.82943 0.84364 0.87596 0.88440 0.90390 0.93175 0.95598 0.97371 1.00179 1.05008 1.06208 1.07962 1.09660 1.10797 1.13041 1.15489 1.17158 1.20019 1.22661 1.29128 1.31507 1.33705 1.39807 1.52429 1.67123 22.33400 22.38030 22.47470 22.56328 22.58842 22.61008 22.62857 22.64247 22.67414 31.45318 31.52795 41.52719 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76495 -14.03070 -14.02985 -9.99697 -9.97523 -9.96185 -9.95859 -9.95833 -9.92243 -9.91617 -9.89935 -9.88419 -0.96099 -0.91817 -0.84880 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13255 0.85913 0.97966 0.85801 1.17306 1.14186 1.04874 0.39639 0.36502 0.23634 1.15980 0.83026 0.89206 0.75964 1.01578 0.91512 0.97905 0.18402 0.01147 0.27448 1.15985 0.83025 0.89944 0.75048 1.01188 0.91116 0.97234 0.17228 0.01153 0.26434 1.17431 0.81412 0.72593 0.57731 0.88207 0.86769 0.88031 0.08791 0.08278 0.06434 1.17475 0.81376 0.79748 0.37579 0.79922 0.80318 0.81338 0.07248 0.09365 0.03847 1.17422 0.81408 0.72444 0.73667 0.86104 0.91196 0.93170 0.08692 0.17418 0.19316 1.17427 0.81434 0.72560 0.69803 0.88721 0.91884 0.89192 0.18796 0.21360 0.18134 1.17424 0.81434 0.72448 0.69925 0.90949 0.90323 0.89529 0.21849 0.19591 0.16115 1.17445 0.81404 0.77107 0.36627 0.87889 0.84209 0.82461 0.00786 -0.03467 0.11862 1.17442 0.81411 0.76905 0.50873 0.83883 0.90048 0.84692 0.14679 0.19587 0.19849 1.17444 0.81421 0.77576 0.46328 0.83958 0.89403 0.84953 0.12044 0.17331 0.19017 1.17443 0.81426 0.77393 0.46171 0.91257 0.85141 0.82023 0.17923 0.09826 0.16351 0.50954 0.23006 0.50648 0.25619 0.50719 0.24807 0.50930 0.26140 0.50986 0.26103 0.51205 0.27138 0.50755 0.25959 0.51037 0.28085 0.51027 0.26686 0.51385 0.22610 0.51399 0.24227 0.51348 0.23879 Mulliken charges: 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.190775 -0.021674 0.016449 -0.156761 0.217840 -0.608365 -0.693104 -0.695889 0.236767 -0.393673 -0.294756 -0.249535 0.260392 0.237331 0.244741 0.229298 0.229111 0.216573 0.232861 0.208784 0.222873 0.260043 0.243742 0.247728 0.00000 6.91073171e-04 5.15137906e-01 1.11068447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 1.3093 2.8231 3.1119 -72.2511 -67.6074 -78.5144 -1.7724 1.8398 -3.5956 0.5399 5.1835 -5.7234 -1.7724 1.8398 -3.5956 -40.2862 38.3066 18.3027 -34.5555 40.0069 29.8587 -18.9183 18.0260 10.2370 -8.8494 -2390.2544 -503.2746 -433.0305 17.8843 -70.0684 82.0832 -30.3196 -39.0422 -49.7718 -463.1854 -509.4367 -157.9083 -25.0871 -0.0587 38.1763 0 -534.1581853 4.32E-9 3.075E-5 0.4013674,3.8538333,-4.2552006,-1.317745,1.3678265,-2.6732595 C01 [X(C9H12N2O1)] 0.0006911 0.5151379 1.1106845 @ 0.000025271 -0.000018673 -0.000039877 0.000016850 0.000000353 -0.000016027 0.000022101 -0.000002351 0.000006314 0.000058818 0.000036674 0.000041596 -0.000093044 -0.000045671 0.000021596 -0.000023526 0.000009720 -0.000013189 -0.000048560 -0.000009232 -0.000046346 -0.000016549 0.000011368 -0.000052847 0.000069765 0.000047658 -0.000006428 -0.000055166 -0.000076919 0.000063983 -0.000025769 -0.000037303 0.000063160 0.000026274 0.000042098 -0.000060116 -0.000013944 0.000015727 0.000005360 0.000000840 0.000026616 0.000010463 0.000007675 -0.000005697 0.000010935 -0.000003101 0.000002017 0.000005293 0.000022027 -0.000000461 0.000008604 0.000012223 0.000011572 0.000015943 0.000001034 0.000008154 0.000003250 -0.000006085 -0.000012015 0.000001635 0.000006761 -0.000030806 -0.000007233 0.000016164 0.000012073 -0.000011813 0.000008194 0.000019601 -0.000020384 -0.000008253 -0.000004504 0.000016127 152.10909999999996 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000238502 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19771.inp" -scrdir="/scratch/" chk=000238502-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 000238502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000052 0.059325 0.021734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.460048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.4671722347 144 336 144 44 44 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215929 0.000000 4.973792 2.854644 0.000000 2.458503 3.414818 5.458253 0.000000 1.257474 3.217112 4.611757 1.531993 0.000000 2.438220 2.472330 3.831166 2.622948 1.551261 0.000000 3.337558 4.440976 6.703720 1.559809 2.506920 3.298244 0.000000 2.867892 4.454735 6.160882 1.541805 2.545825 3.928132 2.559796 0.000000 3.299045 1.372311 2.443302 3.321544 2.514092 1.516626 4.359324 4.407371 0.000000 3.794790 2.428610 1.364322 4.480242 3.433520 2.568115 5.621578 5.333122 1.422894 0.000000 5.265779 1.364907 2.429294 4.581868 4.409557 3.716371 5.716097 5.382347 2.333012 2.715688 0.000000 5.587108 2.430897 1.367542 5.477747 4.988435 4.252032 6.723220 6.162404 2.735544 2.321442 1.414819 0.000000 3.247928 2.624278 5.021913 1.109013 2.138350 2.671135 2.171678 2.191568 2.947498 4.219128 3.730505 4.798030 0.000000 3.258214 2.610773 4.530942 2.733746 2.186750 1.103418 2.963958 4.234131 2.139496 3.382126 3.939937 4.726580 2.618135 0.000000 2.564660 3.363386 4.045366 3.501703 2.165378 1.102367 4.009574 4.706462 2.163267 2.692747 4.477176 4.751502 3.727370 1.806711 0.000000 3.229779 5.310923 7.311382 2.204891 2.787453 3.778291 1.105029 2.809434 5.009110 6.142754 6.598781 7.489698 3.097217 3.597491 4.254827 0.000000 4.305351 4.946192 7.413204 2.191194 3.468647 4.241270 1.104389 2.798075 5.124181 6.439470 6.129079 7.259792 2.505696 3.809294 5.041937 1.790083 0.000000 3.726541 4.264847 6.599070 2.228246 2.758312 3.009772 1.105339 3.534452 4.164482 5.479145 5.597386 6.627699 2.529445 2.358346 3.649443 1.792744 1.785156 0.000000 2.682418 5.296405 6.758523 2.189158 2.790358 4.319450 2.837525 1.103821 5.015171 5.826972 6.275985 6.939746 3.108695 4.702830 4.894327 2.638597 3.196543 3.852853 0.000000 3.945680 4.995456 6.956743 2.186446 3.502565 4.765304 2.784367 1.104995 5.192953 6.214850 5.859643 6.780890 2.551217 4.883967 5.624433 3.122317 2.567367 3.808158 1.795115 0.000000 3.003157 4.270584 5.610852 2.199085 2.827417 4.110060 3.529026 1.104575 4.244109 4.958158 4.974534 5.597853 2.536346 4.608134 4.882702 3.838093 3.802057 4.395947 1.781054 1.790912 0.000000 3.632553 3.420892 2.097337 4.886186 3.588503 2.805299 5.945980 5.691261 2.196395 1.094840 3.810521 3.304691 4.851992 3.739543 2.505851 6.290842 6.871965 5.804026 5.993509 6.671884 5.354518 0.000000 6.104804 2.098588 3.421691 5.052449 5.166713 4.569923 6.104225 5.774779 3.315030 3.810709 1.095023 2.193916 4.063713 4.618343 5.419098 7.073988 6.336162 6.001004 6.763443 6.063860 5.383495 4.905544 0.000000 6.599005 3.423059 2.101707 6.465480 6.042346 5.346575 7.738877 7.043288 3.830096 3.304946 2.195887 1.094555 5.741270 5.800143 5.824514 8.526807 8.215728 7.665872 7.847004 7.602890 6.393495 4.188546 2.557949 0.000000 C9H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:7,8,12,11,6,10,4,9,5,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.2,11.2,12.1/rA:24O1N2N2CC3CCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s2s6;s3s9;s2;s3s11;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8031159 0.5298239 0.4884880 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= 4656 NPrTT= 23724 LenC2= 4393 LenP2D= 15293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.93D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.946395761391 -533.860703042808 0.085692718583 -534.035926086509 -0.175223043701 -534.135287140184 -0.099361053675 -534.154312641777 -0.019025501593 -534.157725036964 -0.003412395188 -534.158110729412 -0.000385692448 -534.158183903401 -0.000073173989 -534.158191220187 -0.000007316785 -534.158248291672 -0.000057071486 -534.158247498009 0.000000793663 -534.158248491468 -0.000000993459 -534.158248518916 -0.000000027448 -534.158248534239 -0.000000015323 -534.158248535851 -0.000000001612 -534.158248535864 -0.000000000013 -534.158248535867 -0.000000000003 -534.158248535868 -0.000000000001 -534.158248536 18 5.315883104884e+02 -2.578540132757e+03 8.453264014979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.29D+02 5.57D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.79D+01 1.81D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.63D-01 6.85D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.45D-04 1.01D-03. 41 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 3.07D-08 2.09D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 2.60D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 5.55D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.72D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.592 7.433 110.575 -10.386 2.649 80.959 228.505 22.237 235.034 -29.064 21.045 139.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.900S 2018-01-11T11:44:12.000+01:00 -18.76495 -14.03072 -14.02986 -9.99697 -9.97524 -9.96187 -9.95860 -9.95834 -9.92243 -9.91617 -9.89935 -9.88419 -0.96099 -0.91819 -0.84881 -0.74976 -0.72823 -0.67811 -0.62169 -0.61258 -0.59589 -0.56030 -0.48592 -0.47866 -0.46493 -0.44386 -0.44025 -0.40836 -0.40699 -0.39136 -0.38084 -0.36741 -0.36309 -0.35271 -0.34290 -0.32271 -0.31656 -0.30810 -0.30247 -0.29651 -0.26482 -0.25863 -0.21028 -0.20476 -0.10061 -0.08293 -0.06156 0.04914 0.07730 0.09429 0.09814 0.10967 0.11550 0.12174 0.12419 0.13771 0.13808 0.14807 0.14883 0.15844 0.16750 0.17450 0.18424 0.18980 0.20326 0.20898 0.21500 0.22607 0.24872 0.25677 0.26303 0.27590 0.28481 0.29606 0.30324 0.31028 0.31392 0.32418 0.33139 0.33977 0.34164 0.35271 0.37465 0.38031 0.38224 0.40141 0.41075 0.41522 0.42516 0.45463 0.46085 0.47704 0.49885 0.49970 0.50843 0.52247 0.54455 0.59942 0.60627 0.61481 0.63163 0.66502 0.67865 0.69206 0.73952 0.74806 0.78964 0.82945 0.84364 0.87598 0.88440 0.90391 0.93175 0.95598 0.97371 1.00177 1.05008 1.06206 1.07961 1.09660 1.10798 1.13042 1.15489 1.17160 1.20019 1.22662 1.29129 1.31507 1.33706 1.39807 1.52423 1.67125 22.33399 22.38029 22.47470 22.56328 22.58841 22.61008 22.62857 22.64247 22.67414 31.45317 31.52793 41.52719 1-A. Mulliken charges: 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.190779 -0.021604 0.016430 -0.156749 0.217928 -0.608440 -0.692992 -0.695960 0.236522 -0.393607 -0.294787 -0.249463 0.260411 0.237329 0.244800 0.229269 0.229077 0.216533 0.232880 0.208792 0.222886 0.260024 0.243767 0.247733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.190779 -0.021604 0.016430 0.103662 0.217928 -0.126311 -0.018112 -0.031402 0.236522 -0.133583 -0.051020 -0.001730 0.00000 -8.82572648e-04 -1.01538165e+00 -6.84303165e-01 1.39591775e+02 7.43272379e+00 1.10574711e+02 -1.03859194e+01 2.64942725e+00 8.09586764e+01 -8.2838 -3.3079 -0.0003 0.0001 0.0006 7.4403 29.0424 40.9049 49.5575 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0174 40.7710 49.4895 81.8057 181.6059 188.5176 205.7010 214.2729 277.9402 291.6615 355.6997 400.6507 421.0632 467.3086 537.0682 584.2599 621.8777 717.6773 724.1813 770.3090 824.3477 856.9644 888.1223 915.7973 928.3903 939.7435 959.0875 962.5109 974.9563 1033.6123 1041.0195 1091.0862 1116.4552 1145.7164 1167.9027 1185.4785 1231.1618 1242.5331 1261.1821 1290.8459 1310.6469 1349.4752 1377.9398 1387.7938 1396.2296 1438.3047 1445.7963 1465.0606 1467.3582 1479.3798 1487.0413 1499.1225 1530.6348 1629.9897 2981.3703 2985.8140 2989.3981 3027.8997 3078.4966 3084.7760 3086.1368 3095.2487 3103.9394 3137.0359 3146.1237 3163.8181 5.3896 3.1748 3.8551 5.7645 3.6744 1.0636 3.3360 1.1705 2.7309 3.4318 2.2200 3.8172 2.2124 5.8220 5.4156 4.5272 6.2851 3.0703 4.2164 2.6218 2.5367 2.1689 2.4483 1.7730 1.2288 1.5448 1.4714 1.5033 4.3700 2.9268 2.3185 1.5729 2.4654 2.0500 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