Gaussian 09 GINC-KIMIK2025 CBGUSER 000220326 EM64L-G09RevD.01 6-Dec-2017 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 252.18669999999986 0 1 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18648.inp" -scrdir="/scratch/" chk=000220326.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 000220326 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 19 3 6 25 15 5 11 15 7 8 9 21 10 22 12 23 12 24 13 14 26 16 27 17 28 19 18 29 18 30 31 20 32 33 34 1.226 1.318 1.4423 1.0496 1.3388 1.2536 1.4468 1.4379 1.4086 1.4049 1.3955 1.0887 1.3961 1.0925 1.3992 1.0903 1.3987 1.0905 1.4082 1.4061 1.0883 1.3955 1.0901 1.3964 1.0912 1.4961 1.3998 1.0893 1.3987 1.0894 1.0888 1.4871 1.1049 1.1003 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 2 5 4 2 2 7 6 6 9 6 6 10 7 7 12 8 8 12 4 4 13 9 9 10 11 11 16 11 11 17 3 3 5 13 13 18 14 14 18 16 16 17 1 1 15 19 19 19 32 32 33 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 25 25 15 11 15 7 8 8 9 21 21 10 22 22 12 23 23 12 24 24 13 14 14 10 26 26 16 27 27 17 28 28 5 19 19 18 29 29 18 30 30 17 31 31 15 20 20 32 33 34 33 34 34 118.647 123.1636 118.1828 121.8515 117.2004 118.2432 116.4886 122.5122 120.9991 118.9454 121.0849 119.9697 118.9735 120.4339 120.5926 120.5482 119.5195 119.9323 120.5924 119.4596 119.948 114.7558 124.6472 120.5428 119.9413 120.0085 120.0502 119.2992 119.998 120.7026 119.3913 120.0654 120.5428 109.5874 124.5439 125.8086 120.3462 119.7434 119.9104 120.2873 119.7242 119.9883 120.1324 119.9032 119.9644 118.1523 121.2818 120.5534 111.4424 111.386 112.4196 107.5845 105.7026 108.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 25 3 3 25 25 2 2 11 5 5 4 4 2 2 8 8 2 2 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 4 4 14 14 4 4 13 13 11 11 27 27 11 11 28 28 3 3 5 5 13 13 29 29 14 14 30 30 1 1 1 15 15 15 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 3 3 6 6 6 6 15 15 5 11 11 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 15 15 7 8 7 8 5 19 15 13 14 3 19 9 21 9 21 10 22 10 22 12 23 12 23 12 24 12 24 10 26 10 26 9 26 9 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 20 1 20 17 31 17 31 16 31 16 31 32 33 34 32 33 34 178.9397 -0.1042 -179.1608 0.9601 -0.0688 -179.9479 178.4365 1.1173 179.0382 159.1486 -23.5283 156.0565 -26.6664 -179.8587 0.169 0.0224 -179.9499 179.8731 -0.1483 -0.0007 179.9779 -0.0231 179.9956 179.9494 -0.0319 -0.0206 179.9787 -179.9991 0.0002 0.0024 -179.9855 179.9836 -0.0043 0.0199 -179.9922 -179.9793 0.0085 177.5722 -2.6305 0.1291 179.9264 -177.0389 3.2175 0.1385 -179.6052 -0.296 179.7586 179.9082 -0.0373 -0.2411 179.9241 179.5013 -0.3335 -3.3404 175.3851 179.7744 -1.5002 0.1959 -179.8304 -179.8588 0.115 0.0764 -179.8973 179.9108 -0.063 -115.8769 4.281 125.6607 65.438 -174.404 -53.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9075 LenP2D= 28839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.43D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00713 0.00887 0.01130 0.01146 0.01476 0.01562 0.01746 0.01845 0.02010 0.02017 0.02060 0.02062 0.02077 0.02082 0.02098 0.02102 0.02102 0.02107 0.02112 0.02114 0.02119 0.02124 0.02127 0.02129 0.02441 0.03197 0.06403 0.07415 0.07683 0.10094 0.15094 0.15908 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16014 0.16101 0.16295 0.16498 0.21753 0.21987 0.22000 0.22036 0.22280 0.22806 0.23619 0.24009 0.24684 0.25019 0.25049 0.25281 0.26187 0.30061 0.31917 0.32948 0.33480 0.33694 0.33845 0.34595 0.34694 0.34763 0.34788 0.34817 0.34886 0.34907 0.34955 0.34998 0.35048 0.36537 0.38889 0.39186 0.40052 0.41127 0.41574 0.41701 0.42474 0.44770 0.44933 0.45261 0.45365 0.45760 0.45923 0.46405 0.47934 0.51276 0.53338 0.65065 0.68975 0.86510 1.20930 RFO step: Lambda=-1.94586880D-07. 1 2 3 0.00167826 0.00000102 0.00000000 0.00000070 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.44348 2.52250 2.67910 1.99231 2.58808 2.48070 2.71618 2.67180 2.68152 2.68108 2.66469 2.07221 2.66140 2.06560 2.67339 2.06964 2.67801 2.07020 2.68306 2.69143 2.06940 2.66608 2.06975 2.65926 2.06783 2.82034 2.67363 2.07010 2.68134 2.07109 2.07071 2.85285 2.08588 2.08207 2.08557 2.10054 2.03942 2.14322 2.09302 1.97972 2.05273 2.05420 2.12272 2.10627 2.08598 2.09464 2.10256 2.07841 2.07710 2.12767 2.09950 2.08666 2.09703 2.10764 2.08381 2.09174 2.01069 2.17906 2.09343 2.08858 2.09699 2.09761 2.09682 2.06610 2.12026 2.08621 2.07021 2.12677 1.90022 2.14466 2.23830 2.09353 2.09338 2.09627 2.10366 2.09067 2.08885 2.09271 2.09584 2.09463 2.06960 2.07086 2.14272 1.93500 1.88910 1.93543 1.93674 1.82980 1.93815 -3.14152 -0.00012 3.13930 -0.00217 -0.00209 3.13963 3.13977 -0.00115 3.14149 -3.14119 0.00088 -3.13959 0.00129 -3.14139 0.00027 0.00008 -3.14145 3.14153 0.00016 0.00007 -3.14130 -0.00019 3.14151 3.14133 -0.00015 -0.00010 -3.14147 3.14126 -0.00011 0.00016 -3.14159 -3.14155 -0.00011 -0.00001 -3.14144 3.14135 -0.00008 -3.14137 0.00017 -0.00023 3.14131 3.14136 -0.00011 0.00026 -3.14121 0.00014 -3.14145 -3.14140 0.00020 -0.00020 3.14123 3.14126 -0.00050 0.00259 -3.13820 -3.13819 0.00421 -0.00008 -3.14157 3.14150 0.00001 0.00011 -3.14158 -3.14131 0.00018 -2.12676 0.00124 2.13126 1.01403 -3.14115 -1.01113 -0.00010 -0.00003 0.00006 0.00000 -0.00004 0.00013 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00019 0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00007 0.00018 -0.00004 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00005 -0.00004 0.00002 -0.00007 0.00003 0.00004 -0.00003 0.00005 0.00003 0.00002 0.00004 -0.00007 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00011 0.00015 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00005 -0.00010 0.00011 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0.00001 0.00001 0.00000 -0.00009 -0.00004 0.00006 0.00008 0.00023 -0.00032 0.00010 0.00001 0.00049 -0.00005 -0.00004 0.00006 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00018 -0.00014 -0.00003 0.00004 -0.00001 0.00010 -0.00005 -0.00005 0.00006 0.00000 -0.00007 0.00011 -0.00007 -0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00005 -0.00005 0.00010 -0.00004 -0.00001 0.00000 0.00001 0.00030 -0.00006 0.00008 0.00005 -0.00003 -0.00034 0.00030 0.00045 0.00010 -0.00003 -0.00006 -0.00019 0.00061 0.00079 0.00015 0.00090 0.00084 0.00039 0.00020 -0.00011 -0.00013 0.00002 0.00000 0.00010 0.00012 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00007 0.00002 -0.00001 -0.00005 -0.00001 -0.00012 -0.00008 0.00009 0.00006 0.00011 0.00009 0.00011 0.00015 0.00007 0.00011 -0.00085 -0.00067 -0.00063 -0.00045 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-0.00019 0.00000 -0.00005 0.00014 0.00016 -0.00001 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00013 0.00009 0.00008 0.00009 0.00013 -0.00015 -0.00010 0.00002 -0.00003 0.00004 -0.00002 0.00008 0.00016 0.00003 0.00011 -0.00107 -0.00156 -0.00148 -0.00196 -0.00009 -0.00007 -0.00003 -0.00002 0.00003 0.00002 -0.00004 -0.00006 -0.00072 -0.00032 -0.00095 -0.00024 0.00017 -0.00046 2.44335 2.52253 2.67925 1.99235 2.58796 2.48099 2.71612 2.67184 2.68155 2.68107 2.66472 2.07219 2.66139 2.06559 2.67334 2.06964 2.67805 2.07019 2.68319 2.69148 2.06939 2.66611 2.06973 2.65921 2.06781 2.82035 2.67358 2.07009 2.68137 2.07109 2.07071 2.85281 2.08579 2.08208 2.08567 2.10070 2.03913 2.14336 2.09299 1.98026 2.05271 2.05417 2.12283 2.10618 2.08604 2.09465 2.10250 2.07845 2.07710 2.12764 2.09951 2.08664 2.09704 2.10767 2.08382 2.09170 2.01054 2.17939 2.09325 2.08853 2.09704 2.09762 2.09695 2.06606 2.12018 2.08627 2.07016 2.12676 1.90024 2.14471 2.23824 2.09352 2.09339 2.09628 2.10374 2.09068 2.08877 2.09265 2.09593 2.09461 2.06956 2.07068 2.14295 1.93539 1.88897 1.93551 1.93694 1.82975 1.93768 -3.14120 0.00033 3.13928 -0.00232 -0.00225 3.13933 3.14075 -0.00051 3.14132 -3.14020 0.00164 -3.13951 0.00172 -3.14153 0.00008 0.00008 -3.14150 -3.14152 0.00032 0.00006 -3.14128 -0.00019 3.14150 3.14139 -0.00011 -0.00009 -3.14146 3.14125 -0.00013 0.00016 -3.14159 -3.14153 -0.00010 -0.00002 -3.14145 3.14135 -0.00008 -3.14149 0.00003 -0.00014 3.14139 3.14145 0.00003 0.00011 -3.14130 0.00016 -3.14148 -3.14136 0.00018 -0.00012 3.14139 3.14129 -0.00039 0.00152 -3.13975 -3.13967 0.00225 -0.00017 3.14154 3.14147 -0.00001 0.00015 -3.14156 -3.14136 0.00012 -2.12748 0.00092 2.13032 1.01379 -3.14099 -1.01159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000027 0.005225 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.503772e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 19 3 6 25 15 5 11 15 7 8 9 21 10 22 12 23 12 24 13 14 26 16 27 17 28 19 18 29 18 30 31 20 32 33 34 1.293 1.3349 1.4177 1.0543 1.3696 1.3127 1.4373 1.4139 1.419 1.4188 1.4101 1.0966 1.4084 1.0931 1.4147 1.0952 1.4171 1.0955 1.4198 1.4242 1.0951 1.4108 1.0953 1.4072 1.0942 1.4925 1.4148 1.0954 1.4189 1.096 1.0958 1.5097 1.1038 1.1018 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 6 2 5 4 2 2 7 6 6 9 6 6 10 7 7 12 8 8 12 4 4 13 9 9 10 11 11 16 11 11 17 3 3 5 13 13 18 14 14 18 16 16 17 1 1 15 19 19 19 32 32 33 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 25 25 15 11 15 7 8 8 9 21 21 10 22 22 12 23 23 12 24 24 13 14 14 10 26 26 16 27 27 17 28 28 5 19 19 18 29 29 18 30 30 17 31 31 15 20 20 32 33 34 33 34 34 120.3522 116.8502 122.7976 119.921 113.4294 117.6126 117.6967 121.623 120.6803 119.518 120.0141 120.4679 119.0842 119.0093 121.9065 120.2922 119.5566 120.1512 120.7586 119.3937 119.8477 115.2039 124.8511 119.945 119.6667 120.1489 120.1843 120.139 118.379 121.482 119.5308 118.6141 121.8551 108.8746 122.8802 128.2452 119.9507 119.942 120.1073 120.531 119.7867 119.6823 119.9036 120.083 120.0135 118.5795 118.6516 122.7688 110.8675 108.2377 110.8922 110.9668 104.8397 111.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 25 3 3 25 25 2 2 11 5 5 4 4 2 2 8 8 2 2 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 4 4 14 14 4 4 13 13 11 11 27 27 11 11 28 28 3 3 5 5 13 13 29 29 14 14 30 30 1 1 1 15 15 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 3 3 6 6 6 6 15 15 5 11 11 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 15 15 7 8 7 8 5 19 15 13 14 3 19 9 21 9 21 10 22 10 22 12 23 12 23 12 24 12 24 10 26 10 26 9 26 9 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 20 1 20 17 31 17 31 16 31 16 31 32 33 34 32 33 -179.9958 -0.0068 179.8684 -0.1243 -0.12 179.8873 179.8955 -0.0659 179.9943 -179.9768 0.0502 -179.8851 0.0737 -179.9884 0.0154 0.0044 -179.9918 -180.0034 0.0093 0.0041 -179.9832 -0.0111 179.9955 179.985 -0.0083 -0.0059 -179.993 179.981 -0.0061 0.0094 -179.9999 -179.9973 -0.0066 -0.0007 -179.9915 179.9863 -0.0044 -179.9875 0.0095 -0.0131 179.9838 179.9865 -0.0061 0.0148 -179.9778 0.0081 -179.9916 -179.9888 0.0115 -0.0115 179.9791 179.9809 -0.0286 0.1486 -179.8054 -179.805 0.241 -0.0047 180.001 179.995 0.0007 0.0065 -179.9993 -179.9841 0.0102 -121.8542 0.0712 122.1124 58.0998 -179.9749 -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|-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 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614508 0.000000 2.834450 1.317983 0.000000 4.151110 4.574818 3.392143 0.000000 3.681139 3.528820 2.269491 1.253584 0.000000 3.974249 1.442292 2.374853 5.754287 4.624132 0.000000 4.459573 2.424191 3.625817 6.973644 5.894459 1.408616 0.000000 5.107353 2.496408 2.829453 5.972791 4.789146 1.404887 2.448739 0.000000 5.855077 3.707953 4.787398 8.162138 7.039246 2.415481 1.395548 2.807632 0.000000 6.357308 3.755109 4.223139 7.335285 6.154061 2.413090 2.806675 1.396103 2.422382 0.000000 5.587342 5.814948 4.547222 1.446777 2.307097 6.865471 8.164407 6.855442 9.268912 8.152813 0.000000 6.676105 4.229564 5.030760 8.323849 7.154388 2.788599 2.427007 2.427583 1.399230 1.398724 9.269070 0.000000 6.388702 6.897674 5.682821 2.404651 3.514601 7.989382 9.248629 8.023672 10.376631 9.313922 1.408167 10.410887 0.000000 6.409221 6.252464 4.945587 2.526530 2.857276 7.135933 8.495501 6.911000 9.491736 8.120898 1.406093 9.332093 2.443858 0.000000 2.339226 2.322030 1.338805 2.311900 1.437872 3.626298 4.745968 4.166252 6.002740 5.560981 3.640812 6.347016 4.697085 4.280158 0.000000 7.758044 8.153680 6.896232 3.698077 4.702261 9.173086 10.476764 9.073930 11.550757 10.309906 2.419472 11.480858 1.395542 2.805661 5.985328 0.000000 7.775337 7.621819 6.309370 3.778874 4.238886 8.448493 9.825789 8.117604 10.771704 9.258201 2.419517 10.523265 2.806991 1.396354 5.667869 2.425187 0.000000 8.367498 8.471795 7.165446 4.234376 4.993573 9.378885 10.738448 9.118578 11.732734 10.288011 2.791922 11.534969 2.425006 2.424127 6.393129 1.399751 1.398748 0.000000 1.225978 2.884950 2.510395 2.957037 2.612061 4.327076 5.125099 5.207386 6.495241 6.559934 4.384081 7.114198 5.200529 5.237918 1.496063 6.557632 6.587494 7.154247 0.000000 2.368110 4.364561 3.839105 2.853355 3.095587 5.805207 6.600309 6.624029 7.975978 7.995732 4.114521 8.593545 4.665181 5.116763 2.590696 5.982685 6.337869 6.707336 1.487129 0.000000 4.027446 2.638481 3.952109 7.138783 6.152583 2.180141 1.088691 3.438620 2.156555 3.895349 8.431133 3.411750 9.456924 8.885018 4.855243 10.746632 10.252763 11.107326 4.906393 6.323931 0.000000 5.207092 2.747215 2.538206 5.278004 4.100220 2.173060 3.438384 1.092500 3.900127 2.166828 6.006787 3.419856 7.193959 5.960290 3.784294 8.165816 7.115019 8.134362 5.046898 6.356553 4.342615 0.000000 6.462112 4.575940 5.743002 9.106291 8.010347 3.404996 2.153048 3.897896 1.090270 3.410134 10.262021 2.160775 11.348028 10.526547 6.896855 12.551748 11.822590 12.771294 7.234230 8.693975 2.476599 4.990393 0.000000 7.257432 4.643770 4.892214 7.753687 6.586522 3.402002 3.897164 2.153087 3.410531 1.090494 8.408681 2.160674 9.567576 8.236676 6.202781 10.453402 9.264269 10.319479 7.337173 8.725982 4.985831 2.488441 4.310399 0.000000 1.895194 1.049618 2.086212 4.891920 4.003728 2.147521 2.588128 3.421179 3.980233 4.560189 6.244850 4.786384 7.240073 6.821954 2.611502 8.559025 8.212556 8.988640 2.579622 4.032920 2.346088 3.785140 4.661313 5.526319 0.000000 7.747362 5.317760 6.099428 9.360616 8.187392 3.876927 3.411089 3.411876 2.159980 2.159970 10.259925 1.088328 11.401341 10.267279 7.422458 12.434863 11.415516 12.444527 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9.395466 10.762214 9.157294 11.786512 10.350008 2.830077 11.607094 2.446482 2.454023 6.380705 1.414825 1.418903 0.000000 1.293035 2.847247 2.514440 2.946182 2.615123 4.264157 5.052036 5.179038 6.441087 6.536682 4.381157 7.083513 5.199200 5.278729 1.492457 6.586831 6.643685 7.209872 0.000000 2.413082 4.356274 3.895585 2.844398 3.188753 5.773545 6.530240 6.651285 7.928626 8.024483 4.182868 8.593164 4.595340 5.380594 2.635433 6.002770 6.615332 6.884239 1.509663 0.000000 3.825825 2.644199 3.976904 7.184905 6.142721 2.184653 1.096565 3.457082 2.181488 3.923956 8.433361 3.446056 9.597326 8.738052 4.853393 10.868968 10.116172 11.105070 4.803118 6.197312 0.000000 5.138423 2.703901 2.511589 5.459387 4.149027 2.170673 3.446837 1.093068 3.930464 2.192151 6.111368 3.457268 7.520077 5.732334 3.808481 8.437597 6.893380 8.168214 5.017569 6.402398 4.346176 0.000000 6.298227 4.596339 5.790536 9.236412 8.054875 3.435824 2.170583 3.932883 1.095206 3.442994 10.340722 2.181123 11.617398 10.380939 6.937508 12.792375 11.680733 12.824463 7.171859 8.621697 2.506369 5.025634 0.000000 7.182266 4.638265 4.910174 7.980294 6.671519 3.429573 3.922916 2.167501 3.440828 1.095501 8.564891 2.180310 9.982720 8.027024 6.262074 10.814954 9.044147 10.396516 7.328719 8.782901 5.019457 2.523896 4.348687 0.000000 1.686910 1.054282 2.040733 4.807149 3.881905 2.177314 2.674086 3.442934 4.078886 4.611461 6.120518 4.873121 7.213642 6.606192 2.506308 8.522219 8.011039 8.874402 2.400049 3.858935 2.436568 3.756186 4.772607 5.571469 0.000000 7.632558 5.334979 6.145091 9.564451 8.269431 3.917928 3.441784 3.446342 2.180996 2.183582 10.401409 1.095081 11.785642 10.095916 7.487741 12.776156 11.238320 12.530097 8.177966 9.687580 4.351045 4.363677 2.514804 2.512963 5.951108 0.000000 6.196428 7.148819 6.041695 2.574604 3.875906 8.418918 9.574935 8.717753 10.844468 10.098130 2.166499 11.085967 1.095263 3.443786 4.807688 2.191798 3.921503 3.449191 4.937775 4.049180 9.582461 7.993776 11.744871 10.502096 7.153072 12.138960 0.000000 6.176373 5.394795 4.070718 2.778288 2.471432 6.110864 7.517004 5.729574 8.431816 6.894913 2.172229 8.168166 3.443784 1.094247 3.788752 3.933096 2.191581 3.456793 5.086554 5.494876 8.010301 4.718519 9.495476 6.956274 6.036512 9.076470 4.329685 0.000000 8.613057 9.213271 7.976784 4.587715 5.712393 10.351682 11.622367 10.385649 12.794557 11.688111 3.445470 12.831265 2.175599 3.934609 6.919132 1.095448 3.446768 2.180970 7.328161 6.564579 11.772262 9.502655 13.767198 11.897356 9.388308 13.827700 2.529620 5.028526 0.000000 8.595100 7.919708 6.599036 4.699486 4.859845 8.567826 9.984130 8.026987 10.812897 9.048172 3.440900 10.399165 3.922540 2.171118 6.246309 3.443712 1.095976 2.180499 7.425714 7.542965 10.523269 6.958026 11.894382 8.904980 8.560707 11.219337 5.017477 2.529279 4.349615 0.000000 9.581113 9.514190 8.185717 5.359298 6.069701 10.402571 11.783259 10.092633 12.770542 11.238649 3.925848 12.529262 3.439783 3.444161 7.464218 2.180979 2.183904 1.095774 8.305433 7.954909 12.157917 9.075344 13.820625 11.215584 9.951596 13.422216 4.359128 4.363099 2.513586 2.509733 0.000000 3.154574 4.847417 4.232678 2.593976 3.167024 6.242648 7.082924 7.010534 8.458490 8.395022 3.786653 9.045080 4.073739 5.032817 2.935689 5.449529 6.190984 6.371428 2.164395 1.103801 6.817455 6.666346 9.190933 9.092205 4.463553 10.135252 3.502714 5.257961 5.975705 7.148376 7.421248 0.000000 2.476039 4.838168 4.643726 3.940432 4.252943 6.222997 6.771169 7.257326 8.181035 8.581641 5.252414 8.996158 5.548155 6.476877 3.519100 6.938930 7.693713 7.899201 2.129346 1.101783 6.266630 7.145193 8.758593 9.419859 4.132413 10.079725 4.878598 6.592876 7.407552 8.635303 8.954999 1.817317 0.000000 3.156131 4.850059 4.233882 2.583868 3.162673 6.245900 7.086209 7.014024 8.462068 8.398805 3.776764 9.048918 4.060978 5.026077 2.934919 5.437892 6.183640 6.361994 2.164579 1.103635 6.820422 6.669578 9.194461 9.096033 4.466391 10.139214 3.487317 5.253777 5.963180 7.142301 7.411949 1.749395 1.818063 0.000000 0.6868066 0.1345494 0.1125858 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9044 LenP2D= 28734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.89D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.667911090210 -872.750768863270 -0.082857773059 -872.792425880780 -0.041657017510 -871.015692881670 1.776732999109 -872.750492383033 -1.734799501362 -872.800258116169 -0.049765733136 -872.985434240695 -0.185176124526 -872.991785077738 -0.006350837043 -872.995402956419 -0.003617878681 -872.996004067182 -0.000601110763 -872.996026603803 -0.000022536620 -872.996031620451 -0.000005016649 -872.996130300171 -0.000098679719 -872.996130402743 -0.000000102572 -872.996130504504 -0.000000101762 -872.996130616549 -0.000000112044 -872.996130686666 -0.000000070117 -872.996130687763 -0.000000001097 -872.996130687957 -0.000000000194 -872.996130687979 -0.000000000022 -872.996130687978 0.000000000001 -872.996130688 21 8.695568682694e+02 -4.718809639560e+03 1.633529878292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48405379e-02 2.22781950e-01 -5.60785900e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071706301 -0.036961086 0.001374539 -0.031344195 0.004184212 0.003584402 0.005867930 0.003164084 -0.003234970 0.049609714 -0.029647522 0.017343914 -0.048914507 0.031233589 -0.012593994 0.012722819 -0.017877545 -0.003916953 0.001535699 -0.002530062 -0.000485652 0.012323603 0.003793847 -0.000349804 -0.010736446 -0.004947911 0.000030161 0.002521634 0.008932826 0.001081054 -0.014262098 -0.010094052 0.000785571 -0.010164342 0.006393121 0.001576878 -0.000801398 -0.005447912 0.001345741 -0.008716488 0.004607908 -0.005369047 0.020186070 0.001581071 -0.002379339 0.008134200 -0.003698553 0.007138334 -0.001414406 0.008040515 -0.005679671 0.010704222 0.005236744 0.000795882 0.052679936 0.038187097 0.001628818 0.018292244 -0.013915895 -0.000899060 0.000776714 -0.005422194 -0.000764122 0.001317147 -0.002513418 -0.000414962 -0.003244108 -0.001396942 0.000056307 0.000584406 0.003228964 0.000396070 0.010502785 0.006541035 0.001430419 -0.003847179 0.002636286 0.000646493 -0.002548183 -0.003007719 0.000261812 -0.003310889 -0.001080284 -0.000783011 0.003285577 -0.001287808 0.002399824 0.000697971 0.003471809 -0.002532521 0.004243400 0.002110786 -0.000209604 -0.000488596 0.003578996 -0.000910611 -0.006238825 -0.000671804 -0.000726676 0.001751891 0.003577816 -0.000626223 0.071706301 0.014754850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.012687106826 -873.012713997771 -0.000026890945 -873.012711591851 0.000002405920 -873.012714480047 -0.000002888196 -873.012714505893 -0.000000025846 -873.012714561599 -0.000000055706 -873.012714564803 -0.000000003205 -873.012714565141 -0.000000000338 -873.012714565192 -0.000000000051 -873.012714565200 -0.000000000008 -873.012714565 10 8.687758168944e+02 -4.703487901404e+03 1.626357751518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13251 0.85922 0.96645 0.88943 1.08539 1.29030 0.99844 0.24484 0.44614 0.40275 1.15923 0.83090 0.83824 0.77636 0.92729 1.05219 1.09174 0.08081 0.23381 0.41670 1.15992 0.83003 0.90491 0.80227 0.86217 1.17906 0.81363 -0.08443 0.25362 0.25231 1.15994 0.82996 0.89822 0.86753 0.88191 1.14440 0.81564 -0.02188 0.27616 0.29508 1.15993 0.83001 0.90503 0.81187 0.89073 1.15515 0.80450 -0.05532 0.25972 0.26954 1.17439 0.81412 0.77046 0.28653 0.86122 0.90493 0.81166 -0.09586 -0.17830 0.20113 1.17436 0.81414 0.75060 0.54639 0.90566 0.93945 0.77679 0.06216 0.17683 0.25085 1.17435 0.81413 0.75363 0.54054 0.96148 0.89795 0.76366 0.13260 0.08582 0.22770 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0.51518 0.25384 0.51511 0.25348 0.45392 0.18131 0.51513 0.25162 0.51269 0.24201 0.50902 0.20967 0.51559 0.25471 0.51538 0.25663 0.51551 0.25447 0.50024 0.24717 0.50659 0.25620 0.50019 0.24651 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 25 26 27 28 29 30 31 32 33 34 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.315464 -0.407288 0.026496 -0.146971 -0.031165 0.449725 -0.397211 -0.351856 -0.188184 -0.189656 0.190427 -0.248519 -0.345317 -0.302066 -0.166276 -0.201967 -0.201350 -0.238936 0.239606 -0.717905 0.240054 0.285995 0.230984 0.231417 0.364763 0.233253 0.245299 0.281308 0.229693 0.227990 0.230019 0.252599 0.237201 0.253303 0.00000 -2.09191925e-01 3.18188648e-01 2.33496210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5317 0.8088 0.0593 0.9697 -85.8799 -107.6973 -122.1906 -4.1074 -0.6454 0.7479 19.3761 -2.4414 -16.9347 -4.1074 -0.6454 0.7479 20.3869 40.0351 61.2883 32.9687 29.2837 16.5893 19.9892 -12.8440 22.2963 0.8247 -8408.6315 -1975.2208 -165.2890 125.1146 42.0967 37.8649 -53.2338 79.3523 -53.8354 -1798.6120 -1927.7182 -393.4064 2.4399 10.3781 52.1067 0 -873.0127146 6.272E-9 3.138E-5 14.4056227,-1.81509,-12.5905327,-3.0537663,-0.4798664,0.5560709 C01 [X(C15H14N4O1)] -0.2091919 0.3181886 0.0233496 @ 0.000099782 0.000019262 -0.000007058 0.000022478 0.000001859 0.000009789 0.000037341 -0.000043458 -0.000016312 0.000119385 0.000031359 0.000013190 -0.000161274 -0.000007418 0.000018077 -0.000020941 0.000047749 -0.000008571 0.000013157 -0.000013221 0.000002611 0.000002953 -0.000020433 0.000004568 -0.000011215 0.000015223 0.000001852 0.000012438 0.000009792 0.000002918 -0.000063167 -0.000022925 0.000016458 -0.000026705 -0.000011789 0.000000898 0.000033983 0.000002116 -0.000016011 0.000043472 0.000020549 -0.000000022 -0.000055322 0.000030312 -0.000034733 0.000012574 0.000009563 -0.000000678 -0.000027608 -0.000008192 -0.000006721 0.000032964 -0.000011149 0.000002368 -0.000075333 -0.000057331 0.000011130 -0.000052084 0.000052009 0.000059728 -0.000004262 0.000002679 -0.000002865 -0.000006559 0.000001440 -0.000000292 -0.000001607 -0.000003633 -0.000000040 -0.000003781 -0.000001869 0.000001936 0.000033433 -0.000005065 0.000009604 0.000000519 0.000000071 0.000001970 0.000002153 0.000004018 0.000001531 0.000008664 -0.000001927 -0.000001653 0.000000642 0.000000400 -0.000001685 0.000004081 0.000001509 0.000008372 -0.000003225 0.000008450 0.000002459 0.000012038 -0.000012114 -0.000025913 0.000002235 -0.000010865 -0.000024988 0.000018790 -0.000026972 -0.000021914 252.18669999999986 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000220326 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27473.inp" -scrdir="/scratch/" chk=000220326-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 000220326 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000171 0.000036 0.017209 0.005504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.331923e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.3416271021 228 536 228 70 70 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 34 34 34 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 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.545964 0.000000 2.854563 1.334851 0.000000 4.225974 4.650234 3.482123 0.000000 3.736518 3.526714 2.264392 1.312729 0.000000 3.844773 1.417720 2.388371 5.868461 4.644218 0.000000 4.295764 2.427670 3.656802 7.074378 5.914963 1.419001 0.000000 5.022264 2.476307 2.836693 6.147321 4.842017 1.418765 2.465958 0.000000 5.705376 3.721539 4.830427 8.305580 7.088313 2.444099 1.410092 2.837679 0.000000 6.263017 3.747996 4.243109 7.533909 6.223867 2.436984 2.827416 1.408351 2.448317 0.000000 5.655298 5.826290 4.554520 1.437340 2.299933 6.915421 8.210502 6.955504 9.355722 8.281158 0.000000 6.558109 4.239940 5.070929 8.511942 7.226023 2.822848 2.449933 2.456253 1.414696 1.417144 9.393550 0.000000 6.490981 7.048237 5.832435 2.412444 3.573444 8.216974 9.464480 8.339901 10.660963 9.680757 1.419812 10.764403 0.000000 6.478652 6.094870 4.761155 2.536543 2.773414 6.958996 8.339616 6.707136 9.337141 7.921032 1.424244 9.159698 2.462343 0.000000 2.397022 2.341213 1.369552 2.332967 1.413856 3.645126 4.768168 4.206175 6.046127 5.612619 3.614240 6.404805 4.744749 4.185577 0.000000 7.879843 8.274839 7.007620 3.723239 4.750985 9.364077 10.663585 9.340185 11.801461 10.626809 2.453128 11.791631 1.410830 2.839162 6.025286 0.000000 7.864186 7.477077 6.142233 3.797095 4.177649 8.281334 9.678005 7.917312 10.620753 9.054750 2.446317 10.348795 2.826581 1.407221 5.590923 2.452888 0.000000 8.485356 8.464040 7.141652 4.263824 4.993845 9.395466 10.762215 9.157294 11.786512 10.350008 2.830077 11.607093 2.446482 2.454023 6.380705 1.414826 1.418902 0.000000 1.293035 2.847247 2.514439 2.946183 2.615123 4.264156 5.052036 5.179038 6.441087 6.536682 4.381157 7.083512 5.199201 5.278729 1.492457 6.586832 6.643685 7.209873 0.000000 2.413082 4.356274 3.895584 2.844397 3.188752 5.773544 6.530240 6.651284 7.928626 8.024483 4.182867 8.593163 4.595340 5.380594 2.635432 6.002770 6.615332 6.884239 1.509663 0.000000 3.825824 2.644199 3.976904 7.184905 6.142720 2.184652 1.096564 3.457081 2.181488 3.923955 8.433361 3.446055 9.597326 8.738052 4.853393 10.868967 10.116172 11.105070 4.803117 6.197312 0.000000 5.138423 2.703900 2.511589 5.459388 4.149027 2.170674 3.446837 1.093068 3.930465 2.192151 6.111368 3.457267 7.520078 5.732333 3.808481 8.437597 6.893381 8.168214 5.017569 6.402397 4.346175 0.000000 6.298227 4.596338 5.790536 9.236412 8.054875 3.435823 2.170582 3.932883 1.095205 3.442994 10.340722 2.181123 11.617399 10.380938 6.937508 12.792375 11.680733 12.824463 7.171859 8.621697 2.506369 5.025634 0.000000 7.182265 4.638265 4.910174 7.980294 6.671519 3.429573 3.922916 2.167502 3.440828 1.095501 8.564891 2.180310 9.982720 8.027023 6.262074 10.814954 9.044148 10.396516 7.328719 8.782901 5.019456 2.523896 4.348686 0.000000 1.686909 1.054283 2.040732 4.807149 3.881904 2.177315 2.674087 3.442933 4.078886 4.611461 6.120518 4.873121 7.213642 6.606192 2.506308 8.522219 8.011039 8.874402 2.400048 3.858934 2.436568 3.756186 4.772608 5.571469 0.000000 7.632557 5.334978 6.145091 9.564451 8.269431 3.917928 3.441783 3.446342 2.180996 2.183582 10.401409 1.095082 11.785642 10.095915 7.487742 12.776157 11.238321 12.530098 8.177966 9.687580 4.351045 4.363677 2.514803 2.512963 5.951108 0.000000 6.196428 7.148820 6.041695 2.574604 3.875906 8.418919 9.574936 8.717753 10.844468 10.098130 2.166499 11.085967 1.095263 3.443786 4.807689 2.191798 3.921502 3.449191 4.937776 4.049180 9.582461 7.993776 11.744871 10.502097 7.153072 12.138961 0.000000 6.176373 5.394794 4.070718 2.778288 2.471432 6.110864 7.517004 5.729573 8.431815 6.894913 2.172229 8.168165 3.443785 1.094247 3.788752 3.933097 2.191582 3.456793 5.086555 5.494876 8.010301 4.718519 9.495475 6.956274 6.036511 9.076470 4.329686 0.000000 8.613057 9.213271 7.976784 4.587715 5.712393 10.351682 11.622367 10.385648 12.794557 11.688111 3.445470 12.831264 2.175598 3.934609 6.919132 1.095447 3.446767 2.180970 7.328161 6.564579 11.772261 9.502655 13.767197 11.897356 9.388307 13.827700 2.529619 5.028526 0.000000 8.595099 7.919708 6.599036 4.699486 4.859845 8.567826 9.984131 8.026986 10.812897 9.048171 3.440900 10.399164 3.922539 2.171118 6.246309 3.443712 1.095976 2.180498 7.425714 7.542964 10.523269 6.958026 11.894382 8.904980 8.560706 11.219337 5.017477 2.529279 4.349614 0.000000 9.581112 9.514190 8.185717 5.359298 6.069701 10.402571 11.783259 10.092632 12.770542 11.238648 3.925847 12.529261 3.439782 3.444161 7.464217 2.180978 2.183903 1.095774 8.305433 7.954908 12.157916 9.075344 13.820624 11.215584 9.951595 13.422216 4.359127 4.363099 2.513586 2.509732 0.000000 3.154574 4.847417 4.232677 2.593975 3.167023 6.242648 7.082924 7.010533 8.458490 8.395021 3.786653 9.045079 4.073740 5.032816 2.935688 5.449529 6.190984 6.371428 2.164395 1.103801 6.817454 6.666345 9.190933 9.092205 4.463552 10.135251 3.502715 5.257961 5.975705 7.148375 7.421247 0.000000 2.476039 4.838168 4.643726 3.940432 4.252943 6.222997 6.771170 7.257326 8.181035 8.581641 5.252414 8.996158 5.548156 6.476876 3.519099 6.938929 7.693713 7.899201 2.129346 1.101783 6.266630 7.145193 8.758593 9.419859 4.132413 10.079725 4.878598 6.592876 7.407552 8.635302 8.954999 1.817317 0.000000 3.156131 4.850060 4.233882 2.583868 3.162673 6.245900 7.086209 7.014024 8.462068 8.398805 3.776764 9.048918 4.060979 5.026078 2.934919 5.437893 6.183641 6.361995 2.164579 1.103635 6.820422 6.669578 9.194461 9.096033 4.466390 10.139214 3.487318 5.253778 5.963180 7.142302 7.411949 1.749395 1.818063 0.000000 C15H14N4O 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 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:20,12,18,9,10,16,17,7,8,13,14,19,6,11,15,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,20.1/rA:34O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s7;s8;s4;s9s10;s11;s11;s3s5;s13;s14;s16s17;s1s15;s19;s7;s8;s9;s10;s2;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6868066 0.1345494 0.1125858 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= 11026 NPrTT= 57078 LenC2= 9044 LenP2D= 28734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.89D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.692110768729 -872.733305045472 -0.041194276743 -872.783319293996 -0.050014248523 -872.457501832454 0.325817461542 -872.978668544720 -0.521166712266 -872.992266495091 -0.013597950371 -873.009500706722 -0.017234211631 -873.012477726977 -0.002977020255 -873.012580318114 -0.000102591137 -873.012642745727 -0.000062427613 -873.012646560340 -0.000003814612 -873.012710694704 -0.000064134364 -873.012709872822 0.000000821882 -873.012711002338 -0.000001129517 -873.012710975954 0.000000026384 -873.012711017495 -0.000000041541 -873.012711020283 -0.000000002788 -873.012711020762 -0.000000000478 -873.012711020791 -0.000000000030 -873.012711020802 -0.000000000011 -873.012711021 20 8.687758668341e+02 -4.703488090113e+03 1.626357885156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789291. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.75D+03 4.62D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.36D+02 6.92D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.85D+00 1.68D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.85D-03 3.10D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.65D-07 6.32D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.69D-11 6.31D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.11D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.442 -10.099 227.745 -0.051 -0.141 77.956 1098.400 -44.922 476.384 -0.102 -0.502 118.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2233.600S Wed Dec 6 02:31:59 2017 -18.77160 -14.08420 -14.06441 -14.03986 -14.03561 -10.00544 -9.97282 -9.96461 -9.93662 -9.92423 -9.92154 -9.92001 -9.91800 -9.91640 -9.91429 -9.91282 -9.91256 -9.91170 -9.90751 -9.89499 -0.98565 -0.95079 -0.93993 -0.81600 -0.78706 -0.76809 -0.72004 -0.69137 -0.68475 -0.67943 -0.67202 -0.63545 -0.59329 -0.57125 -0.56223 -0.55156 -0.53750 -0.52047 -0.50055 -0.46878 -0.45025 -0.43964 -0.43064 -0.42166 -0.41028 -0.40411 -0.40137 -0.38939 -0.38849 -0.38792 -0.38165 -0.37853 -0.36886 -0.35289 -0.33925 -0.33667 -0.33139 -0.31836 -0.31721 -0.31566 -0.31401 -0.30377 -0.26880 -0.26819 -0.24078 -0.23343 -0.23118 -0.21519 -0.19565 -0.17675 -0.12340 -0.10130 -0.05096 -0.04169 -0.03411 -0.01809 0.02351 0.08543 0.09140 0.09218 0.09894 0.10282 0.10479 0.11924 0.12323 0.12828 0.13239 0.13357 0.14132 0.14564 0.15038 0.15948 0.16115 0.17114 0.18171 0.18467 0.19056 0.19404 0.20795 0.21424 0.22346 0.22824 0.24342 0.24848 0.24927 0.26488 0.26683 0.26995 0.27497 0.27613 0.27744 0.29431 0.29865 0.30204 0.31870 0.32100 0.32636 0.32838 0.33158 0.33546 0.34425 0.35117 0.35212 0.36249 0.36675 0.37329 0.37529 0.37815 0.38280 0.38501 0.39090 0.39244 0.39710 0.40111 0.41100 0.41457 0.41571 0.41925 0.42643 0.43361 0.43886 0.45526 0.46286 0.46486 0.46556 0.47455 0.48172 0.48756 0.51777 0.51866 0.55919 0.57090 0.57307 0.57868 0.59687 0.61032 0.61498 0.62169 0.62538 0.62603 0.63732 0.64537 0.65308 0.66160 0.66874 0.69005 0.69818 0.71413 0.75871 0.78012 0.83140 0.83356 0.86612 0.88762 0.89628 0.89949 0.90747 0.91279 0.93845 0.94624 0.95128 0.97533 0.97782 0.99132 1.00268 1.02033 1.03934 1.06199 1.08577 1.10441 1.11653 1.13020 1.15779 1.16221 1.18351 1.19699 1.25184 1.26248 1.28479 1.30026 1.32304 1.40952 1.46518 1.47629 1.48965 1.50894 1.58895 1.65097 22.26124 22.27682 22.34064 22.52547 22.53608 22.54393 22.55050 22.57168 22.61807 22.62902 22.63408 22.65954 22.67016 22.75370 22.76418 31.43277 31.48519 31.53503 31.60035 41.51973 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 25 26 27 28 29 30 31 32 33 34 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.315484 -0.407299 0.026522 -0.146954 -0.031167 0.449695 -0.397193 -0.351846 -0.188151 -0.189663 0.190425 -0.248544 -0.345320 -0.302081 -0.166318 -0.201946 -0.201366 -0.238946 0.239637 -0.717920 0.240058 0.285977 0.230976 0.231420 0.364764 0.233266 0.245302 0.281312 0.229690 0.227999 0.230025 0.252613 0.237211 0.253304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C C C C C C C C C -0.315484 -0.042535 0.026522 -0.146954 -0.031167 0.449695 -0.157135 -0.065869 0.042825 0.041758 0.190425 -0.015278 -0.100018 -0.020769 -0.166318 0.027744 0.026634 -0.008921 0.239637 0.025208 0.00000 2.20156819e-01 -3.11469115e-01 2.32650742e-03 5.16442105e+02 -1.00993998e+01 2.27744775e+02 -5.13196576e-02 -1.40931908e-01 7.79556627e+01 -5.6439 -0.0007 0.0002 0.0008 1.5826 5.3183 20.2544 30.5593 44.8020 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 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|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 20.1592 30.5406 44.8017 49.1013 71.8389 95.3705 108.1673 151.1627 183.2806 204.0122 221.6536 258.0773 269.1414 281.5633 328.5393 374.6588 405.6341 406.6697 418.1664 428.6374 475.3152 514.6499 520.0954 531.2122 588.3115 592.1583 610.4084 614.5312 659.0555 692.6600 695.0301 718.0983 764.4522 770.4015 781.9770 839.6836 843.0310 853.8213 868.5724 922.7915 941.2921 969.9887 976.9447 985.1119 985.6473 987.0147 998.4057 1002.5796 1003.1393 1014.7147 1019.2377 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6.2220 5.4470 6.2678 6.0422 1.0353 1.0826 1.0943 1.1036 1.0850 1.0868 1.0887 1.0882 1.0937 1.0930 1.0964 1.0983 1.0994 1.0972 0.0009 0.0020 0.0065 0.0062 0.0192 0.0332 0.0360 0.0567 0.0232 0.1355 0.1929 0.2021 0.2306 0.2467 0.2273 0.4972 0.2806 0.2899 0.5286 0.6844 1.0752 0.4814 0.5117 1.3393 1.1092 1.2089 1.4267 1.4406 0.9182 0.5394 0.5166 2.0324 2.2399 0.5978 0.6380 1.7821 0.5241 0.5350 2.9174 0.7150 0.7516 1.0650 0.7608 3.5231 3.5149 0.7837 0.7627 0.7379 0.7533 1.2600 1.2978 1.0674 1.0225 1.0907 2.0456 3.1775 1.1275 0.8557 0.9022 0.9725 2.3891 2.9571 3.6844 1.4728 1.8579 2.7780 7.5229 1.4445 9.4873 8.2312 1.4647 1.2659 2.9271 2.9617 2.8269 3.1010 5.3603 3.3273 9.1889 8.1966 9.4789 9.2113 5.4879 5.8116 6.1372 6.3502 6.2525 6.2689 6.3153 6.3123 6.3954 6.3957 6.4671 6.4933 6.5151 6.5423 0.0579 0.0912 0.2674 2.9317 0.0091 0.5783 3.9261 1.5344 1.0460 0.8177 2.8302 1.7435 0.4410 0.6559 9.9813 0.5046 0.0141 0.9420 12.7092 1.0180 0.6193 12.6147 11.0259 66.2262 8.9037 1.1238 0.4316 2.3938 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