Gaussian 09 GINC-KIMIK2025 CBGUSER 000259587 EM64L-G09RevD.01 20-Feb-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 270.13419999999985 0 1 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14784.inp" -scrdir="/scratch/" chk=000259587.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 000259587 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 19 15 31 15 8 8 9 9 10 13 14 16 20 11 15 21 12 22 23 13 24 25 26 27 16 17 18 19 28 20 29 20 30 1.3753 0.9976 1.2009 1.2188 1.2244 1.2213 1.2201 1.4937 1.4987 1.3698 1.4626 1.4648 1.5412 1.5371 1.1236 1.5361 1.1073 1.1051 1.5359 1.1087 1.1042 1.1102 1.1211 1.4352 1.4437 1.4093 1.3699 1.0936 1.3897 1.1056 1.4225 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 15 10 10 13 3 3 4 5 5 6 7 7 7 11 11 15 10 10 10 12 12 22 11 11 11 13 13 24 7 7 7 12 12 26 7 7 16 1 1 2 8 8 14 14 14 19 16 16 20 17 17 20 9 9 18 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 13 14 14 4 16 16 6 20 20 11 15 21 15 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 17 17 2 10 10 14 18 18 19 28 28 20 29 29 20 30 30 18 19 19 113.3256 110.1584 122.7821 127.0593 124.1247 117.7292 118.1158 124.8981 117.4267 117.6752 105.621 109.4059 110.8923 109.2861 111.8196 109.7193 104.8595 110.3102 112.4733 111.1397 111.838 106.3168 105.3481 110.641 111.9378 110.9669 111.4849 106.5477 105.8095 110.0993 109.6914 112.1472 110.5648 108.5017 124.9238 118.3371 116.6045 121.1726 107.7098 131.1041 125.2663 114.5178 120.1384 121.775 119.8378 118.385 120.6285 119.4797 119.8846 120.0116 121.3717 118.616 120.5654 119.5414 119.8793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 31 31 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 3 3 4 4 5 5 6 6 7 7 7 15 15 15 21 21 21 7 7 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 7 7 17 17 7 7 16 16 8 8 14 14 14 14 28 28 16 16 29 29 17 17 30 30 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 10 11 15 21 11 15 21 12 26 27 12 26 27 16 17 16 17 14 18 14 18 18 19 18 19 12 22 23 12 22 23 12 22 23 1 2 1 2 1 2 13 24 25 13 24 25 13 24 25 7 26 27 7 26 27 7 26 27 8 18 8 18 19 28 19 28 20 29 20 29 20 30 20 30 9 19 9 19 9 18 9 18 0.4982 179.3014 -11.2453 106.2777 -132.5659 168.9274 -73.5496 47.6068 -6.8592 -128.2473 112.4213 172.9588 51.5707 -67.7607 -179.4838 4.8884 0.7193 -174.9085 -146.6305 36.5834 35.2886 -141.4975 179.5886 0.9437 -0.3943 -179.0392 24.7944 -94.945 146.546 -92.8091 147.4515 28.9424 145.5121 25.7727 -92.7364 120.0872 -61.2717 -124.7157 53.9254 -1.7772 176.8639 -29.0246 90.9693 -150.3566 90.1592 -149.8469 -31.1728 -151.1908 -31.1969 87.4771 22.2655 142.3222 -96.4373 -97.5128 22.5438 143.7844 143.8921 -96.0513 25.1893 19.164 -164.2174 -165.1399 11.4787 167.1539 -12.3026 -8.8374 171.7061 170.3732 -8.6495 -6.5927 174.3847 1.0798 -178.6193 -179.4561 0.8448 179.8148 -1.5449 -1.1665 177.4738 -177.0126 4.3331 2.6948 -175.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8974 LenP2D= 29546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00388 0.00588 0.00830 0.00835 0.01084 0.01589 0.01656 0.01847 0.01906 0.01994 0.02001 0.02052 0.02107 0.02178 0.02213 0.02703 0.03108 0.03705 0.04135 0.04748 0.04831 0.05149 0.05354 0.05652 0.06066 0.06464 0.06642 0.06716 0.06854 0.08319 0.09208 0.09529 0.10033 0.10710 0.14017 0.15773 0.15988 0.16008 0.16158 0.19255 0.20831 0.21559 0.22495 0.23001 0.24389 0.24695 0.24935 0.24985 0.24996 0.25027 0.25175 0.25461 0.26586 0.26651 0.27522 0.28785 0.28867 0.31306 0.31434 0.31557 0.31894 0.32565 0.32723 0.32881 0.33056 0.33128 0.33214 0.33810 0.34322 0.34558 0.36632 0.38068 0.39121 0.41478 0.42660 0.46091 0.48076 0.49390 0.50083 0.52130 0.63288 0.90652 0.94864 0.95271 0.98376 1.03134 RFO step: Lambda=-3.87816381D-07. 1 2 0.00095799 0.00000097 0.00000092 0.00000057 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 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 A55 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64488 1.88245 2.35507 2.44233 2.45648 2.44789 2.44390 2.80432 2.82161 2.60654 2.78242 2.77655 2.93934 2.91004 2.08302 2.92330 2.08703 2.08252 2.91504 2.08438 2.08188 2.08894 2.08796 2.73496 2.72590 2.66167 2.63239 2.06422 2.64881 2.06587 2.68014 2.06555 1.92113 1.94132 2.12215 2.20719 2.15888 2.06952 2.05204 2.16554 2.05424 2.06339 1.80315 1.95207 1.95208 1.90436 1.95457 1.89666 1.79344 1.89877 1.95896 1.93726 1.98341 1.89000 1.79753 1.92732 1.96266 1.93157 1.94663 1.89721 1.81979 1.91798 1.91881 1.97270 1.95336 1.88087 2.17895 2.08797 2.01452 2.15113 1.92029 2.21079 2.15164 1.99889 2.12765 2.13637 2.08852 2.05798 2.08541 2.09353 2.10320 2.08700 2.11671 2.07928 2.08741 2.09068 2.10457 -0.02134 3.07550 -0.27008 1.77573 -2.37535 3.03056 -1.20682 0.92529 -0.15781 -2.27690 1.93888 2.81524 0.69615 -1.37126 -3.11030 0.09779 0.21591 -2.85919 -2.59416 0.65311 0.62403 -2.41188 3.11464 0.00758 -0.03012 -3.13718 0.58645 -1.46810 2.72385 -1.49264 2.73600 0.64477 2.69002 0.63547 -1.45576 2.53578 -0.65248 -1.76348 1.33144 0.37225 -2.81601 -0.68587 1.37706 -2.78364 1.34126 -2.87900 -0.75651 -2.80670 -0.74378 1.37871 0.52209 2.60445 -1.55121 -1.53786 0.54451 2.67203 2.63084 -1.56998 0.55755 0.33907 -2.91581 -2.86651 0.16179 2.97211 -0.14198 -0.10907 3.06002 2.93442 -0.15807 -0.10311 3.08759 -0.00166 -3.12212 3.11289 -0.00757 -3.12398 -0.01720 -0.03177 3.07501 -3.10746 0.06901 0.01345 -3.09326 0.00010 0.00000 -0.00005 0.00013 -0.00004 0.00005 0.00004 -0.00014 0.00001 -0.00012 0.00004 0.00004 0.00008 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00009 -0.00001 0.00004 0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00010 -0.00009 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00004 -0.00002 0.00007 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00008 -0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00013 0.00010 0.00017 0.00011 0.00012 0.00009 -0.00001 -0.00005 -0.00004 -0.00006 -0.00004 0.00002 -0.00003 0.00014 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00012 -0.00004 0.00002 0.00004 0.00004 0.00000 0.00003 0.00001 -0.00011 0.00010 -0.00018 0.00016 -0.00005 0.00003 -0.00005 -0.00004 0.00001 0.00003 -0.00002 -0.00007 -0.00024 0.00027 0.00011 -0.00004 0.00019 -0.00008 0.00005 -0.00017 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2.91006 2.08297 2.92327 2.08699 2.08253 2.91504 2.08435 2.08191 2.08898 2.08793 2.73494 2.72578 2.66167 2.63245 2.06433 2.64883 2.06583 2.68015 2.06553 1.92102 1.94158 2.12170 2.20727 2.15882 2.06951 2.05202 2.16557 2.05423 2.06338 1.80305 1.95217 1.95226 1.90427 1.95470 1.89645 1.79330 1.89874 1.95884 1.93741 1.98352 1.89003 1.79747 1.92731 1.96277 1.93147 1.94667 1.89722 1.81952 1.91803 1.91893 1.97270 1.95342 1.88091 2.17923 2.08759 2.01467 2.15122 1.92014 2.21085 2.15149 1.99898 2.12766 2.13628 2.08836 2.05824 2.08524 2.09355 2.10334 2.08693 2.11676 2.07931 2.08732 2.09059 2.10475 -0.02160 3.07509 -0.26973 1.77596 -2.37518 3.03165 -1.20585 0.92619 -0.15841 -2.27737 1.93826 2.81380 0.69484 -1.37272 -3.11060 0.09653 0.21645 -2.85961 -2.59729 0.65055 0.62230 -2.41305 3.11427 0.00730 -0.02989 -3.13686 0.58648 -1.46815 2.72386 -1.49262 2.73594 0.64476 2.69028 0.63565 -1.45553 2.53709 -0.65132 -1.76230 1.33247 0.37341 -2.81500 -0.68630 1.37647 -2.78413 1.34078 -2.87964 -0.75706 -2.80696 -0.74419 1.37839 0.52272 2.60498 -1.55059 -1.53714 0.54512 2.67274 2.63159 -1.56933 0.55828 0.33863 -2.91685 -2.86605 0.16166 2.97293 -0.14146 -0.10913 3.05967 2.93417 -0.15840 -0.10279 3.08783 -0.00158 -3.12213 3.11326 -0.00730 -3.12417 -0.01749 -0.03188 3.07480 -3.10747 0.06910 0.01354 -3.09307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000034 0.004919 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.653850e-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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 19 15 31 15 8 8 9 9 10 13 14 16 20 11 15 21 12 22 23 13 24 25 26 27 16 17 18 19 28 20 29 20 30 1.3996 0.9961 1.2462 1.2924 1.2999 1.2954 1.2933 1.484 1.4931 1.3793 1.4724 1.4693 1.5554 1.5399 1.1023 1.5469 1.1044 1.102 1.5426 1.103 1.1017 1.1054 1.1049 1.4473 1.4425 1.4085 1.393 1.0923 1.4017 1.0932 1.4183 1.093 -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 = -0.0001|-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 = -0.0001|-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 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 A55 15 10 10 13 3 3 4 5 5 6 7 7 7 11 11 15 10 10 10 12 12 22 11 11 11 13 13 24 7 7 7 12 12 26 7 7 16 1 1 2 8 8 14 14 14 19 16 16 20 17 17 20 9 9 18 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 13 14 14 4 16 16 6 20 20 11 15 21 15 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 17 17 2 10 10 14 18 18 19 28 28 20 29 29 20 30 30 18 19 19 110.0725 111.2296 121.5905 126.4626 123.6944 118.5748 117.5734 124.0766 117.6994 118.2238 103.3129 111.8455 111.8457 109.112 111.9884 108.6706 102.7563 108.7917 112.24 110.997 113.6411 108.2889 102.991 110.4273 112.4522 110.671 111.5335 108.7019 104.2662 109.8919 109.9399 113.0276 111.919 107.7658 124.8445 119.6317 115.4237 123.2505 110.0243 126.669 123.2799 114.5278 121.9055 122.4051 119.6632 117.9137 119.4849 119.9502 120.5044 119.5763 121.2787 119.1341 119.5997 119.7873 120.5831 -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|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 31 31 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 3 3 4 4 5 5 6 6 7 7 7 15 15 15 21 21 21 7 7 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 7 7 17 17 7 7 16 16 8 8 14 14 14 14 28 28 16 16 29 29 17 17 30 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 10 11 15 21 11 15 21 12 26 27 12 26 27 16 17 16 17 14 18 14 18 18 19 18 19 12 22 23 12 22 23 12 22 23 1 2 1 2 1 2 13 24 25 13 24 25 13 24 25 7 26 27 7 26 27 7 26 27 8 18 8 18 19 28 19 28 20 29 20 29 20 30 20 30 9 19 9 19 9 18 9 -1.2226 176.213 -15.4746 101.7417 -136.0977 173.6382 -69.1455 53.015 -9.0416 -130.4567 111.0896 161.3016 39.8865 -78.5672 -178.2068 5.6028 12.3706 -163.8197 -148.6345 37.4206 35.7545 -138.1904 178.456 0.4345 -1.7256 -179.747 33.6011 -84.116 156.0653 -85.5217 156.7612 36.9426 154.127 36.4099 -83.4087 145.2897 -37.3842 -101.0401 76.2861 21.3285 -161.3453 -39.2975 78.8996 -159.4907 76.8486 -164.9543 -43.3447 -160.8123 -42.6152 78.9945 29.9133 149.224 -88.8778 -88.1128 31.198 153.0961 150.7362 -89.9531 31.9451 19.4272 -167.0637 -164.2391 9.27 170.2895 -8.1351 -6.2491 175.3263 168.1296 -9.0567 -5.9078 176.9059 -0.0951 -178.8842 178.3557 -0.4335 -178.9909 -0.9855 -1.8205 176.1849 -178.0444 3.9539 0.7708 -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 = -0.0001|-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|-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 0 270.13419999999985 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245678 0.000000 7.146056 6.419037 0.000000 6.405921 5.946633 2.158534 0.000000 6.501583 7.278446 6.205477 6.880105 0.000000 7.530570 7.790367 4.843208 6.023213 2.164508 0.000000 3.400382 3.089765 4.133802 3.064788 6.283817 6.331223 0.000000 6.219971 5.702102 1.218848 1.224430 5.960054 4.969220 3.088871 0.000000 6.480217 6.969122 5.037754 5.868554 1.221285 1.220074 5.651383 4.886809 0.000000 2.353737 2.496350 5.626694 4.434837 6.935417 7.373517 1.493676 4.572760 6.526381 0.000000 3.475190 3.070103 6.230175 4.791493 8.427859 8.707227 2.417887 5.210827 7.942722 1.541214 0.000000 4.487923 3.374136 5.370920 4.092081 8.650999 8.566871 2.420576 4.522262 7.982834 2.439139 1.536148 0.000000 4.583325 3.662222 3.884328 2.669725 7.475598 7.183303 1.498702 2.990808 6.694822 2.453583 2.442862 1.535865 0.000000 3.737977 3.795258 3.580406 2.949702 4.979488 4.996979 1.369790 2.573557 4.305143 2.514560 3.729448 3.755932 2.568416 0.000000 1.375255 1.200860 6.271133 5.523001 6.819053 7.464161 2.473746 5.383721 6.554583 1.537099 2.510558 3.238535 3.402850 3.165961 0.000000 5.105695 4.909444 2.298675 2.307920 4.730280 4.149164 2.487384 1.462643 3.775946 3.862398 4.883088 4.552426 3.094700 1.435206 4.479813 0.000000 3.151050 3.937703 4.738802 4.271477 4.100783 4.717639 2.416184 3.825605 3.749563 2.865864 4.354389 4.780236 3.850156 1.443704 3.141360 2.449472 0.000000 5.742905 5.738674 2.724447 3.444685 3.560320 2.740636 3.734804 2.415859 2.479341 4.966769 6.150135 5.902173 4.473927 2.465195 5.347204 1.409334 2.801538 0.000000 4.118577 4.952309 4.949678 4.945043 2.733141 3.583560 3.670597 4.262005 2.494828 4.223035 5.717293 6.060072 5.005645 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0.64688 0.86005 0.88473 0.88477 0.07558 0.12786 0.17025 1.17436 0.81397 0.76852 0.31903 0.85220 0.89523 0.83652 -0.07720 -0.00443 0.08097 1.17461 0.81388 0.81208 0.20761 0.73111 0.88935 0.84190 0.16653 0.10904 0.07557 1.17423 0.81393 0.75242 0.37080 0.93129 0.80530 0.88095 -0.11155 -0.00803 0.16309 1.17428 0.81404 0.74816 0.54436 0.94835 0.85911 0.84760 0.04680 0.11659 0.18708 1.17435 0.81393 0.75233 0.61976 0.93128 0.88412 0.80747 0.17557 0.17970 0.18042 1.17438 0.81396 0.75406 0.58114 0.92453 0.88027 0.81552 0.13620 0.18013 0.18019 1.17428 0.81398 0.76108 0.35417 0.79813 0.91235 0.90205 -0.04412 -0.11733 0.04417 0.50419 0.19930 0.51221 0.23821 0.51083 0.23768 0.51086 0.23355 0.51213 0.24299 0.51214 0.23768 0.49863 0.20962 0.51135 0.19316 0.49436 0.18607 0.50477 0.20788 0.46753 0.14691 8.4947 2.1429 2.7118 9.1709 -127.6847 -119.3811 -119.7830 3.5441 0.8545 -0.6051 -5.4017 2.9019 2.4999 3.5441 0.8545 -0.6051 188.2517 74.0566 90.5642 31.0366 -53.6520 37.7353 -1.5648 -2.3689 52.5270 26.6234 -5383.0829 -1815.0929 -652.6130 153.5404 89.9214 122.4712 -322.0013 67.1336 -312.8910 -1147.6618 -936.5033 -485.0771 -103.7505 47.2370 -51.6676 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 0 270.13419999999985 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329122 0.000000 7.610360 6.292483 0.000000 6.626640 5.815706 2.285652 0.000000 7.170401 6.989258 6.348455 6.967472 0.000000 8.222600 7.522853 4.894886 6.088739 2.286433 0.000000 3.635439 2.958616 4.200800 3.034862 6.393834 6.424517 0.000000 6.555316 5.493476 1.292428 1.299915 6.036346 4.999392 3.070850 0.000000 7.110968 6.637447 5.101875 5.899257 1.295369 1.293257 5.700595 4.893617 0.000000 2.409629 2.493328 5.684708 4.371314 7.027803 7.464440 1.483981 4.540871 6.565810 0.000000 3.320015 3.204061 6.236830 4.709376 8.523149 8.777935 2.384239 5.153897 7.974360 1.555431 0.000000 4.306381 3.260573 5.414653 4.205722 8.664675 8.569316 2.396695 4.544233 7.942760 2.423835 1.546942 0.000000 4.671460 3.524734 3.922511 2.766711 7.541165 7.217053 1.493132 3.002698 6.695211 2.456896 2.417730 1.542572 0.000000 4.113823 3.503603 3.663194 2.959018 5.067048 5.077415 1.379321 2.569279 4.334987 2.499844 3.712696 3.722846 2.565130 0.000000 1.399611 1.246249 6.408265 5.537083 6.900640 7.585238 2.504847 5.413978 6.604650 1.539927 2.521751 3.133122 3.396718 3.154940 0.000000 5.525953 4.625933 2.378803 2.372682 4.794582 4.182646 2.505649 1.472392 3.771450 3.861611 4.870037 4.545423 3.104305 1.447279 4.504134 0.000000 3.626078 3.574628 4.814947 4.269512 4.169248 4.801303 2.439414 3.815996 3.771351 2.872548 4.373571 4.731475 3.845242 1.442484 3.091189 2.442927 0.000000 6.275430 5.431296 2.788764 3.498581 3.637834 2.774596 3.772082 2.423562 2.481542 4.989301 6.155741 5.879465 4.475519 2.496644 5.395421 1.408495 2.820231 0.000000 4.691117 4.593851 5.033826 4.964774 2.777272 3.657522 3.720583 4.267454 2.498146 4.259390 5.760786 6.024984 5.016286 2.484930 4.295079 2.816624 1.393001 2.449314 0.000000 5.919742 5.406937 4.187265 4.656565 2.367739 2.372458 4.234632 3.718087 1.469287 5.141155 6.521333 6.500773 5.261719 2.866107 5.300908 2.427354 2.429452 1.401690 1.418271 0.000000 2.426525 3.319915 6.183039 4.691117 6.896142 7.535457 2.152812 4.955016 6.553724 1.102286 2.217724 3.380966 3.311241 2.797852 2.161759 4.184910 2.812884 5.197797 4.148576 5.178325 0.000000 4.053539 4.250004 6.408705 4.569489 8.922178 9.122789 2.818618 5.264515 8.347002 2.178487 1.104408 2.199339 2.803337 4.075184 3.440955 5.141741 4.783741 6.462991 6.161322 6.888197 2.412118 0.000000 3.118588 3.280273 7.266130 5.807975 9.196409 9.618836 3.342810 6.211334 8.749038 2.220665 1.102020 2.230408 3.405854 4.612816 2.630467 5.846160 5.073296 7.076943 6.446362 7.325444 2.745037 1.788302 0.000000 4.180981 2.694206 5.775399 4.945121 8.732005 8.691666 2.889667 5.040231 8.055840 2.818382 2.191050 1.103005 2.190294 4.079940 2.955797 4.903643 4.956779 6.126329 6.180487 6.667956 3.883994 3.099662 2.487324 0.000000 5.282966 4.298931 5.809322 4.503736 9.643145 9.407700 3.330219 5.029860 8.859207 3.401888 2.215508 1.101683 2.200175 4.637516 4.187535 5.302486 5.738058 6.674822 7.023765 7.417583 4.245289 2.481656 2.733054 1.791535 0.000000 5.225254 3.640465 3.352387 2.896478 7.376197 6.834693 2.138826 2.738851 6.445824 3.263691 3.367081 2.221608 1.105421 2.787845 3.857176 2.945358 4.097098 4.188515 5.075201 5.095305 4.181653 3.878316 4.244251 2.427759 2.782944 0.000000 5.500251 4.593171 3.708623 2.086886 7.940693 7.443285 2.139043 2.763472 7.019660 3.133901 2.926612 2.207448 1.104903 3.014456 4.326232 3.276437 4.371739 4.673649 5.485959 5.605808 3.753701 2.896139 3.979849 3.081972 2.425885 1.785531 0.000000 2.710683 3.274918 5.795704 5.003135 4.797526 5.753443 2.681003 4.728432 4.631190 2.499982 4.050783 4.718720 4.158496 2.198541 2.527882 3.444656 1.092341 3.912173 2.135026 3.408271 2.216788 4.487281 4.568894 4.913677 5.752581 4.585784 4.755853 0.000000 7.341843 6.357928 2.469420 3.759174 3.987447 2.454963 4.661967 2.601426 2.703488 5.970140 7.033737 6.606679 5.136910 3.482090 6.408108 2.171737 3.913142 1.093214 3.441767 2.171521 6.218215 7.303177 7.990848 6.854147 7.308392 4.712554 5.212952 5.004985 0.000000 4.827841 5.064158 6.098940 6.021014 2.435820 3.983338 4.604710 5.354898 2.699464 4.888157 6.436093 6.852222 5.971093 3.478944 4.725418 3.908984 2.171699 3.429855 1.093043 2.171569 4.640432 6.850771 7.004636 6.953693 7.884424 6.071824 6.480995 2.472087 4.331917 0.000000 0.996150 2.427250 8.211827 7.421609 7.389346 8.552086 4.407525 7.238097 7.427393 3.289032 4.107209 4.938537 5.371037 4.802698 1.976928 6.153360 4.221721 6.791795 5.118943 6.341549 3.412486 4.929593 3.770399 4.612221 5.912840 5.792336 6.282813 3.346680 7.842365 5.133921 0.000000 0.4995116 0.2373708 0.1728894 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= 215 215 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8952 LenP2D= 29426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.38D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1039.35153768485 -1039.24526407105 0.106273613794 -1039.79667838082 -0.551414309763 -1039.68840391630 0.108274464512 -1039.84084640772 -0.152442491420 -1039.91890018185 -0.078053774130 -1039.92227082005 -0.003370638191 -1039.92337260111 -0.001101781066 -1039.92344360101 -0.000070999897 -1039.92350381053 -0.000060209525 -1039.92350629330 -0.000002482768 -1039.92352666889 -0.000020375591 -1039.92352677070 -0.000000101804 -1039.92352671375 0.000000056947 -1039.92352697089 -0.000000257136 -1039.92352707856 -0.000000107671 -1039.92352708285 -0.000000004294 -1039.92352708316 -0.000000000312 -1039.92352708326 -0.000000000097 -1039.92352708328 -0.000000000016 -1039.92352708 20 1.036747343455e+03 -5.623658372885e+03 1.952024745549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34208101e+00 8.43092403e-01 1.06689202e+00 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005611599 0.019461347 0.024402236 0.015342028 0.006653602 -0.071296065 -0.057819252 -0.025594592 -0.079863927 0.062002834 -0.058817044 0.048600903 -0.021084727 0.081513318 0.051914423 -0.064018112 -0.054844465 -0.052559639 0.020197739 -0.011336769 -0.000463175 -0.005239398 0.066615087 0.024217178 0.068410195 -0.023261750 -0.000128865 -0.005439220 -0.001877660 0.006152648 0.007329255 -0.003680508 0.006851898 0.005467110 0.002472225 -0.012847666 -0.001973386 -0.009365252 0.003174236 0.003802571 0.001783023 0.003243800 -0.012174025 -0.011239262 0.057905039 -0.009905721 0.016336594 0.005532182 0.014415113 -0.004396693 0.000584773 -0.008123631 -0.010445265 -0.008834747 -0.022243710 0.007158940 0.003764347 0.016807600 0.003707961 0.004958990 0.002628194 0.001590551 -0.013590218 -0.003450253 0.000464852 -0.000857747 -0.002271022 0.000480301 0.000342458 -0.002192135 0.000140579 0.003221966 -0.001661879 0.000004207 0.000700564 0.000123323 -0.001257615 0.003274432 -0.000129659 0.010835013 -0.005672540 -0.000794550 -0.000178487 -0.003197715 0.005229350 0.003354342 0.004312000 0.001193531 -0.002734494 -0.001692929 0.001183435 -0.003542083 -0.002148841 0.081513318 0.026081957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.96113607463 -1039.96119039172 -0.000054317083 -1039.96118482245 0.000005569269 -1039.96119122957 -0.000006407125 -1039.96119134691 -0.000000117340 -1039.96119137162 -0.000000024705 -1039.96119139417 -0.000000022552 -1039.96119139530 -0.000000001131 -1039.96119139531 -0.000000000011 -1039.96119139532 -0.000000000006 -1039.96119139530 0.000000000019 -1039.96119140 11 1.035502976406e+03 -5.589140007312e+03 1.935629649816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 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 O O O V V V V V V V V V V 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1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13237 0.85935 0.95434 0.89018 1.25422 1.00853 1.18127 0.50439 0.21842 0.40889 1.13255 0.85911 0.98057 0.84843 1.01659 1.29052 1.06402 0.36237 0.42580 0.21844 1.13277 0.85881 0.99194 0.93361 1.04999 1.29617 0.93670 0.32325 0.41251 0.25428 1.13276 0.85883 0.98862 0.94099 0.98882 1.18686 1.11086 0.28830 0.37046 0.35719 1.13276 0.85883 0.99071 0.92921 1.33219 0.92632 1.02751 0.43725 0.24492 0.33612 1.13276 0.85882 0.99136 0.92995 1.16093 1.10491 1.01951 0.34355 0.33828 0.32879 1.15918 0.83102 0.81774 0.72925 0.95092 1.05060 1.06897 0.07082 0.23948 0.24367 1.15965 0.83053 0.89017 0.65718 0.96147 0.99310 0.95687 0.20229 0.18838 0.15969 1.15965 0.83048 0.89350 0.64280 0.99849 0.95457 0.95948 0.17343 0.13832 0.23117 1.17434 0.81406 0.73489 0.61363 0.84386 0.83061 0.93180 0.05726 0.02584 0.17215 1.17429 0.81416 0.72428 0.67114 0.86677 0.90677 0.88852 0.13040 0.20420 0.11105 1.17426 0.81423 0.72230 0.65225 0.86896 0.92377 0.88132 0.11773 0.21778 0.11145 1.17432 0.81421 0.73586 0.64783 0.86420 0.90398 0.86688 0.08189 0.13238 0.15536 1.17438 0.81398 0.76864 0.31728 0.85055 0.89705 0.82689 -0.07630 -0.03149 0.10528 1.17470 0.81387 0.81188 0.24734 0.71314 0.87550 0.83080 0.18511 0.10886 0.06920 1.17428 0.81393 0.75409 0.38575 0.92950 0.78774 0.87903 -0.11878 -0.04549 0.17257 1.17429 0.81406 0.74722 0.55950 0.93667 0.86281 0.84314 0.03669 0.09812 0.20458 1.17436 0.81392 0.75511 0.61627 0.93135 0.89482 0.79314 0.16946 0.17699 0.17742 1.17439 0.81397 0.75532 0.58675 0.91680 0.89389 0.80040 0.14559 0.16932 0.17748 1.17431 0.81400 0.76224 0.36110 0.79001 0.91540 0.89292 -0.07516 -0.13378 0.06858 0.51171 0.18122 0.51205 0.23454 0.51187 0.23710 0.51155 0.23102 0.51215 0.24014 0.51287 0.23330 0.50603 0.20567 0.51570 0.21649 0.49795 0.17405 0.50566 0.20237 0.46950 0.14177 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 O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.411959 -0.198399 -0.190026 -0.223679 -0.215817 -0.208852 -0.161641 0.000672 0.018123 -0.198442 -0.491579 -0.484045 -0.376913 0.353736 0.169607 0.267371 -0.277076 -0.502838 -0.433910 0.430379 0.307079 0.253405 0.251026 0.257432 0.247715 0.253827 0.288298 0.267809 0.327997 0.291971 0.388730 0.00000 3.67862693e+00 1.02556164e+00 9.55282031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3501 2.6067 2.4281 10.0058 -127.0758 -121.3000 -119.8223 6.0772 -1.4379 0.0318 -4.3431 1.4327 2.9104 6.0772 -1.4379 0.0318 219.3896 89.5771 81.4659 44.5724 -39.9677 27.9082 -0.6771 -2.3480 50.2199 21.6992 -5557.2978 -1899.1052 -622.3714 181.6848 0.5303 132.8007 -307.6840 17.4489 -304.6593 -1122.8247 -948.1152 -487.1772 -115.5114 17.3250 -62.7000 0 -1039.9611914 6.858E-9 5.02E-5 -3.228992,1.0651763,2.1638156,4.5182455,-1.0690256,0.023637 C01 [X(C11H11N3O6)] 3.6786269 1.0255616 0.955282 @ 0.000023307 0.000067663 0.000085254 0.000013742 -0.000012863 0.000042543 -0.000110069 -0.000073150 -0.000053492 -0.000018919 0.000035645 -0.000016342 -0.000020920 0.000014570 0.000057159 -0.000032617 -0.000051942 0.000010565 0.000100770 0.000062269 0.000095874 0.000218807 0.000023765 0.000025053 0.000012991 0.000049496 -0.000098246 -0.000174166 -0.000029492 0.000023215 0.000055043 -0.000056499 -0.000022547 0.000006190 0.000010444 -0.000010041 -0.000046388 -0.000056415 -0.000004104 -0.000008823 0.000043693 -0.000052076 -0.000071242 -0.000005736 -0.000097747 -0.000054335 0.000067048 0.000022401 0.000071606 -0.000042387 -0.000014754 -0.000051845 -0.000053993 -0.000012213 -0.000054616 0.000002230 0.000016129 0.000086661 -0.000027907 0.000028277 -0.000013470 0.000026465 -0.000025588 -0.000005081 0.000023452 -0.000007355 0.000000976 0.000018126 0.000003672 -0.000014803 -0.000011199 0.000020063 0.000006241 -0.000008033 -0.000008152 -0.000006432 0.000000100 -0.000016972 0.000009170 0.000001469 0.000002710 0.000064107 0.000002417 0.000012840 0.000013818 -0.000004383 0.000004941 0.000002328 -0.000007880 -0.000000899 -0.000002031 -0.000006972 -0.000010169 270.13419999999985 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259587 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.13419999999985 0 1 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15558.inp" -scrdir="/scratch/" chk=000259587-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 000259587 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000218 0.000063 0.023962 0.006889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.446608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.0462117723 222 524 222 73 73 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 31 31 31 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 0 270.13419999999985 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329122 0.000000 7.610359 6.292483 0.000000 6.626640 5.815706 2.285653 0.000000 7.170401 6.989257 6.348455 6.967472 0.000000 8.222600 7.522853 4.894885 6.088739 2.286433 0.000000 3.635438 2.958616 4.200801 3.034862 6.393833 6.424517 0.000000 6.555315 5.493476 1.292428 1.299915 6.036346 4.999391 3.070851 0.000000 7.110968 6.637446 5.101874 5.899257 1.295370 1.293257 5.700595 4.893616 0.000000 2.409629 2.493329 5.684708 4.371314 7.027803 7.464440 1.483980 4.540871 6.565810 0.000000 3.320014 3.204061 6.236830 4.709376 8.523149 8.777935 2.384239 5.153897 7.974360 1.555431 0.000000 4.306380 3.260573 5.414653 4.205722 8.664675 8.569316 2.396695 4.544233 7.942759 2.423835 1.546942 0.000000 4.671460 3.524735 3.922511 2.766711 7.541165 7.217053 1.493132 3.002698 6.695210 2.456896 2.417730 1.542573 0.000000 4.113823 3.503604 3.663193 2.959018 5.067048 5.077414 1.379321 2.569278 4.334986 2.499845 3.712696 3.722846 2.565130 0.000000 1.399611 1.246248 6.408265 5.537083 6.900640 7.585238 2.504847 5.413978 6.604650 1.539927 2.521751 3.133122 3.396718 3.154940 0.000000 5.525952 4.625932 2.378802 2.372682 4.794583 4.182646 2.505648 1.472391 3.771450 3.861611 4.870036 4.545422 3.104305 1.447278 4.504134 0.000000 3.626078 3.574628 4.814947 4.269512 4.169248 4.801303 2.439413 3.815996 3.771351 2.872547 4.373571 4.731475 3.845242 1.442484 3.091189 2.442928 0.000000 6.275430 5.431297 2.788764 3.498581 3.637833 2.774595 3.772083 2.423562 2.481541 4.989302 6.155741 5.879466 4.475519 2.496644 5.395421 1.408495 2.820231 0.000000 4.691117 4.593851 5.033826 4.964774 2.777272 3.657522 3.720583 4.267453 2.498145 4.259390 5.760786 6.024985 5.016286 2.484930 4.295079 2.816625 1.393002 2.449314 0.000000 5.919742 5.406937 4.187265 4.656565 2.367739 2.372458 4.234633 3.718087 1.469286 5.141155 6.521334 6.500773 5.261720 2.866107 5.300909 2.427354 2.429453 1.401690 1.418271 0.000000 2.426524 3.319914 6.183040 4.691117 6.896143 7.535457 2.152812 4.955016 6.553725 1.102286 2.217724 3.380966 3.311241 2.797853 2.161759 4.184910 2.812884 5.197798 4.148576 5.178326 0.000000 4.053538 4.250003 6.408705 4.569488 8.922178 9.122789 2.818617 5.264515 8.347001 2.178486 1.104408 2.199339 2.803336 4.075184 3.440955 5.141741 4.783740 6.462991 6.161322 6.888197 2.412118 0.000000 3.118588 3.280273 7.266130 5.807974 9.196409 9.618835 3.342810 6.211334 8.749038 2.220665 1.102019 2.230408 3.405854 4.612816 2.630467 5.846160 5.073296 7.076944 6.446362 7.325444 2.745036 1.788301 0.000000 4.180981 2.694207 5.775399 4.945121 8.732004 8.691666 2.889667 5.040232 8.055840 2.818382 2.191049 1.103005 2.190295 4.079941 2.955797 4.903643 4.956779 6.126330 6.180487 6.667957 3.883994 3.099661 2.487324 0.000000 5.282967 4.298932 5.809322 4.503736 9.643145 9.407700 3.330220 5.029861 8.859206 3.401888 2.215509 1.101684 2.200175 4.637516 4.187535 5.302486 5.738058 6.674822 7.023766 7.417584 4.245289 2.481656 2.733055 1.791535 0.000000 5.225254 3.640466 3.352387 2.896478 7.376197 6.834692 2.138827 2.738851 6.445824 3.263691 3.367080 2.221608 1.105421 2.787845 3.857175 2.945357 4.097098 4.188516 5.075201 5.095306 4.181653 3.878315 4.244251 2.427760 2.782944 0.000000 5.500251 4.593171 3.708623 2.086886 7.940692 7.443285 2.139043 2.763472 7.019660 3.133900 2.926613 2.207448 1.104902 3.014455 4.326231 3.276437 4.371739 4.673649 5.485959 5.605808 3.753701 2.896139 3.979849 3.081972 2.425885 1.785530 0.000000 2.710683 3.274918 5.795704 5.003135 4.797526 5.753443 2.681003 4.728432 4.631191 2.499982 4.050783 4.718721 4.158496 2.198542 2.527882 3.444657 1.092341 3.912173 2.135027 3.408271 2.216788 4.487281 4.568894 4.913678 5.752582 4.585784 4.755853 0.000000 7.341843 6.357928 2.469420 3.759174 3.987447 2.454962 4.661967 2.601426 2.703487 5.970140 7.033737 6.606679 5.136910 3.482090 6.408108 2.171737 3.913142 1.093214 3.441766 2.171521 6.218216 7.303177 7.990848 6.854147 7.308392 4.712554 5.212952 5.004985 0.000000 4.827841 5.064158 6.098940 6.021014 2.435820 3.983337 4.604709 5.354897 2.699463 4.888158 6.436093 6.852221 5.971093 3.478945 4.725419 3.908984 2.171700 3.429855 1.093043 2.171569 4.640432 6.850771 7.004636 6.953693 7.884425 6.071824 6.480994 2.472087 4.331917 0.000000 0.996150 2.427250 8.211827 7.421608 7.389345 8.552086 4.407524 7.238097 7.427393 3.289032 4.107209 4.938537 5.371038 4.802698 1.976928 6.153359 4.221720 6.791795 5.118943 6.341549 3.412486 4.929593 3.770399 4.612221 5.912841 5.792336 6.282813 3.346680 7.842364 5.133921 0.000000 C11H11N3O6 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 0 270.13419999999985 AuxInfo=1/0/N:12,11,19,17,13,18,20,14,10,16,15,7,9,8,1,2,5,6,3,4/E:(17,18)(19,20)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:31OO1O1O1O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7s12;s7;s1s2s10;s8s14;s14;s16;s17;s9s18s19;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4995116 0.2373708 0.1728894 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= 10153 NPrTT= 53103 LenC2= 8952 LenP2D= 29426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.38D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1039.34353128235 -1039.45504201432 -0.111510731962 -1037.30180564561 2.153236368705 -1039.55768379819 -2.255878152581 -1039.42474512783 0.132938670361 -1039.85508666920 -0.430341541371 -1039.81468135776 0.040405311439 -1039.88894110334 -0.074259745575 -1039.91877152783 -0.029830424489 -1039.94901709031 -0.030245562480 -1039.96001702230 -0.010999931991 -1039.96114756840 -0.001130546102 -1039.96123192828 -0.000084359876 -1039.96125080949 -0.000018881210 -1039.96125399984 -0.000003190351 -1039.96122183034 0.000032169494 -1039.96122170198 0.000000128363 -1039.96122161563 0.000000086350 -1039.96122195879 -0.000000343156 -1039.96122228754 -0.000000328755 -1039.96122231050 -0.000000022957 -1039.96122231107 -0.000000000571 -1039.96122231140 -0.000000000332 -1039.96122231145 -0.000000000046 -1039.96122231145 -0.000000000005 -1039.96122231 25 1.035502742416e+03 -5.589139567886e+03 1.935629391386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921894. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.04D-09 XBig12= 1.03D+03 2.67D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 6.48D+02 8.31D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.63D+00 1.02D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 1.93D-03 4.06D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 4.13D-07 5.41D-05. 23 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 5.31D-11 8.94D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 9.43D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.285 17.295 192.130 -15.981 12.850 100.332 553.096 36.455 456.333 -91.026 60.613 232.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2486.200S 2018-02-20T22:20:46.000+01:00 -18.85004 -18.80922 -18.80735 -18.80642 -18.79751 -18.79743 -14.21920 -14.20998 -14.08227 -10.07513 -10.01238 -9.99986 -9.99438 -9.98170 -9.96167 -9.95843 -9.95453 -9.94994 -9.94763 -9.93277 -1.11601 -1.10637 -1.05602 -0.97796 -0.96038 -0.95092 -0.93046 -0.84017 -0.78635 -0.76541 -0.73952 -0.72555 -0.66714 -0.66159 -0.63498 -0.60037 -0.58212 -0.56399 -0.53553 -0.52520 -0.51342 -0.49482 -0.48612 -0.47867 -0.47066 -0.46632 -0.45647 -0.44906 -0.44573 -0.43729 -0.43433 -0.42464 -0.41978 -0.40586 -0.40336 -0.38896 -0.38215 -0.36524 -0.35934 -0.35217 -0.34781 -0.33690 -0.31547 -0.30647 -0.28167 -0.27392 -0.27042 -0.26571 -0.26467 -0.25562 -0.24495 -0.23682 -0.22245 -0.14278 -0.13602 -0.09471 -0.07440 -0.05257 0.00139 0.02984 0.04976 0.05624 0.06422 0.06776 0.07716 0.07865 0.08422 0.08942 0.10173 0.10912 0.12410 0.13116 0.13630 0.14281 0.14796 0.15114 0.15674 0.16566 0.17208 0.17711 0.18790 0.19507 0.20274 0.20700 0.21715 0.22521 0.24279 0.24723 0.25558 0.26149 0.26877 0.27392 0.28302 0.29888 0.30592 0.30810 0.31352 0.32331 0.32943 0.34181 0.34559 0.35346 0.36046 0.36631 0.36796 0.37319 0.39011 0.39625 0.40698 0.41668 0.42286 0.42572 0.43559 0.44933 0.46196 0.46699 0.47225 0.49368 0.50824 0.52148 0.52826 0.53788 0.54856 0.55822 0.56790 0.57055 0.59711 0.60400 0.60770 0.61413 0.63158 0.64043 0.65887 0.67696 0.68015 0.68612 0.69619 0.71307 0.73626 0.74657 0.77170 0.78264 0.79491 0.80183 0.81892 0.82734 0.84020 0.84646 0.85019 0.89656 0.90302 0.92397 0.93721 0.94692 0.95727 0.98206 0.98799 0.99173 1.02252 1.05556 1.07644 1.08763 1.10922 1.11974 1.14154 1.16098 1.19126 1.22287 1.25063 1.26738 1.28973 1.33381 1.34672 1.38194 1.42249 1.53338 1.55772 1.58571 1.63172 1.69986 1.71580 1.75985 22.23346 22.37074 22.49146 22.52937 22.54992 22.55352 22.58836 22.62430 22.63400 22.68286 22.73707 31.31685 31.34786 31.51787 41.43082 41.44853 41.45333 41.51261 41.53105 41.56192 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 O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.411946 -0.198344 -0.190024 -0.223685 -0.215792 -0.208837 -0.161666 0.000686 0.018144 -0.198492 -0.491478 -0.483974 -0.377040 0.353687 0.169517 0.267504 -0.277159 -0.502923 -0.433769 0.430311 0.307091 0.253380 0.251011 0.257406 0.247692 0.253843 0.288329 0.267841 0.327994 0.291952 0.388740 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 O O O O O N N N C C C C C C C C C C C -0.023206 -0.198344 -0.190024 -0.223685 -0.215792 -0.208837 -0.161666 0.000686 0.018144 0.108599 0.012913 0.021125 0.165132 0.353687 0.169517 0.267504 -0.009318 -0.174930 -0.141816 0.430311 0.00000 3.69483698e+00 -1.21056260e+00 -6.16359890e-01 2.56285266e+02 1.72946504e+01 1.92130324e+02 -1.59811163e+01 1.28501633e+01 1.00332028e+02 -6.5159 -2.6442 -0.0005 -0.0003 0.0004 8.8609 37.7618 44.8643 48.9021 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 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 37.6474 44.8470 48.8944 61.2963 81.6120 101.9368 131.7612 140.5464 154.6474 179.1590 206.0392 236.2603 259.1464 274.9268 295.2634 318.8358 339.2188 360.8596 408.0193 459.8203 498.0207 504.8077 527.0068 554.9951 592.4540 614.2014 630.8727 640.2870 667.7625 681.4812 706.1287 714.3619 738.9387 751.7340 788.0135 820.7936 830.9626 871.5044 880.0778 912.5075 927.7432 952.4728 959.1767 984.2828 990.7846 1036.6706 1056.4969 1069.8232 1094.5177 1110.3557 1130.0804 1161.8689 1169.2887 1179.2754 1195.3209 1218.4902 1239.4887 1244.8063 1268.3534 1275.6895 1307.1118 1325.9696 1335.2982 1346.7348 1355.0076 1357.1853 1370.4790 1388.3949 1447.3561 1467.6282 1474.3134 1484.5020 1505.2237 1565.8088 1617.2689 1668.2366 2995.2241 3024.2646 3034.8578 3054.9508 3059.0209 3093.9224 3108.6888 3168.1146 3184.8483 3188.1141 3509.9512 6.9677 9.3379 7.7600 13.5053 7.2839 6.5979 5.2471 7.8149 5.0537 3.9769 6.4777 4.4978 3.5860 3.8944 3.8561 9.2851 6.8003 7.0327 5.2726 5.3276 7.5399 4.7791 4.4354 2.5649 5.2768 2.2057 1.7531 6.2140 5.9139 8.9191 7.8685 4.3006 4.5726 12.5304 2.8524 2.3154 2.5087 2.1838 3.9433 1.5763 2.6314 1.4450 5.1062 1.7413 1.6133 2.7788 2.4885 1.7128 1.8540 3.2145 3.7090 1.3233 1.4482 1.5828 6.2799 5.5536 1.3284 1.4503 1.4127 1.5894 1.3249 1.4732 1.7713 1.7066 3.1340 8.1386 3.4209 5.5464 4.8883 1.0934 1.1138 1.1302 3.6079 9.2413 7.0095 8.6622 1.0581 1.0628 1.0647 1.1021 1.0865 1.1028 1.1060 1.0879 1.0922 1.0967 1.0643 0.0058 0.0111 0.0109 0.0299 0.0286 0.0404 0.0537 0.0910 0.0712 0.0752 0.1620 0.1479 0.1419 0.1734 0.1981 0.5561 0.4610 0.5396 0.5172 0.6637 1.1018 0.7175 0.7258 0.4655 1.0913 0.4903 0.4111 1.5010 1.5537 2.4405 2.3116 1.2930 1.4711 4.1720 1.0436 0.9190 1.0206 0.9773 1.7995 0.7733 1.3344 0.7723 2.7679 0.9940 0.9331 1.7595 1.6366 1.1550 1.3086 2.3350 2.7907 1.0525 1.1666 1.2969 5.2865 4.8581 1.2025 1.3241 1.3390 1.5239 1.3337 1.5260 1.8608 1.8237 3.3903 8.8324 3.7856 6.2992 6.0333 1.3875 1.4264 1.4675 4.8162 13.3493 10.8020 14.2034 5.5931 5.7273 5.7779 6.0604 5.9904 6.2197 6.2973 6.4333 6.5274 6.5674 7.7252 0.1937 0.7225 0.8229 0.3772 1.1158 1.7941 2.7445 4.7925 1.5109 0.9564 2.8892 1.8345 1.1099 1.0048 0.1733 0.0965 3.0867 5.2673 13.9943 2.6006 2.2977 19.0929 5.9288 10.3165 13.7559 53.8044 63.6361 5.5734 25.3924 27.7616 5.6565 30.9205 9.2691 7.9421 0.4874 17.2671 33.6376 7.8031 6.0548 9.6293 7.4595 20.0388 34.7095 1.0160 1.4031 306.3520 16.5109 4.9221 4.2580 17.8020 7.1213 34.7746 43.1951 14.9032 424.3388 433.4695 9.3697 14.0854 13.9070 48.8358 5.6780 6.0778 32.3988 19.0183 162.2205 46.9175 76.9148 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