Gaussian 09 GINC-KIMIK2029 CBGUSER 000266033 EM64L-G09RevD.01 4-Mar-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 264.15279999999984 0 1 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29057.inp" -scrdir="/scratch/" chk=000266033.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 000266033 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 17 17 18 18 19 20 15 29 16 30 15 16 13 17 25 14 18 26 13 19 14 20 10 11 13 21 12 14 22 12 15 23 16 24 19 27 20 28 31 32 1.3814 0.9964 1.3814 0.9964 1.2045 1.2045 1.4094 1.4011 1.0049 1.4094 1.4011 1.0049 1.3568 1.395 1.3568 1.395 1.5597 1.5619 1.4821 1.1184 1.5619 1.4821 1.1184 1.5495 1.499 1.1183 1.499 1.1183 1.398 1.0725 1.398 1.0725 1.0764 1.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 15 16 13 13 17 14 14 18 13 14 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 12 12 15 10 10 10 11 11 16 5 5 7 6 6 8 1 1 3 2 2 4 5 5 19 6 6 20 7 7 17 8 8 18 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 29 30 17 25 25 18 26 26 19 20 11 13 21 13 21 21 12 14 22 14 22 22 12 15 23 15 23 23 11 16 24 16 24 24 7 9 9 8 10 10 3 11 11 4 12 12 19 27 27 20 28 28 17 31 31 18 32 32 112.3053 112.3056 106.8731 126.7017 126.4058 106.8731 126.7013 126.4063 106.2761 106.276 89.7019 115.9737 112.3718 113.7158 113.215 110.5307 89.7021 115.9745 112.3718 113.7158 113.2149 110.5299 90.0757 115.0629 113.5011 114.7746 113.2003 109.2788 90.0756 115.0622 113.502 114.776 113.1998 109.278 110.4104 121.9234 127.6654 110.4105 121.9227 127.6661 120.0588 109.4715 130.4641 120.0591 109.4711 130.4643 106.266 123.3242 130.4098 106.2659 123.3242 130.4098 110.1736 121.1607 128.6657 110.1736 121.1606 128.6658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 30 30 17 17 25 25 13 13 25 25 18 18 26 26 14 14 26 26 19 19 13 13 20 20 14 14 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 11 11 21 21 9 9 9 14 14 14 22 22 22 9 9 12 12 22 22 9 9 9 15 15 15 23 23 23 9 9 12 12 23 23 10 10 11 11 24 24 5 5 27 27 6 6 28 28 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 19 19 14 14 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 3 11 4 12 7 9 7 9 19 27 19 27 8 10 8 10 20 28 20 28 5 9 17 31 6 10 18 32 12 14 22 12 14 22 12 14 22 12 15 23 12 15 23 12 15 23 5 7 5 7 5 7 11 16 24 11 16 24 11 16 24 6 8 6 8 6 8 10 16 24 10 16 24 10 16 24 1 3 1 3 1 3 2 4 2 4 2 4 7 31 7 31 8 32 8 32 0.4824 179.7109 0.4811 179.7121 -0.0272 -179.7415 178.448 -1.2663 -0.1518 179.9071 -178.6328 1.4261 -0.0262 -179.7421 178.4482 -1.2676 -0.153 179.907 -178.6332 1.4267 0.1949 179.8885 -0.2944 179.7153 0.1945 179.8898 -0.2948 179.7155 -5.016 -121.4307 110.0795 -121.4304 122.155 -6.3348 110.0796 -6.335 -134.8248 5.0564 122.6519 -110.4209 123.4858 -118.9188 8.0084 -109.2692 8.3263 135.2535 -177.1309 3.2073 80.8821 -98.7796 -47.7455 132.5927 5.0564 122.6532 -110.4205 123.4868 -118.9164 8.0099 -109.2693 8.3275 135.2537 -177.145 3.1915 80.8674 -98.7962 -47.7594 132.577 -5.049 -122.8988 110.7001 -122.8994 119.2509 -7.1503 110.6992 -7.1505 -133.5517 57.8734 -123.0042 160.432 -20.4457 -71.1724 107.95 57.8723 -123.0026 160.4311 -20.4438 -71.1734 107.9517 0.2781 -179.7327 -179.7866 0.2027 0.279 -179.7323 -179.7868 0.2019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9353 LenP2D= 30652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.29D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00244 0.00664 0.00780 0.01000 0.01287 0.01388 0.01407 0.01525 0.01632 0.01771 0.01891 0.01895 0.01938 0.01957 0.01979 0.02029 0.02037 0.02551 0.02603 0.03122 0.03806 0.03875 0.04042 0.04183 0.04646 0.04872 0.05493 0.05710 0.05955 0.06352 0.06366 0.06784 0.07463 0.10200 0.10405 0.12180 0.15084 0.15919 0.15922 0.16000 0.16000 0.16000 0.16017 0.16039 0.18922 0.22192 0.22541 0.23407 0.23919 0.24052 0.24144 0.24984 0.24995 0.25000 0.25355 0.25507 0.26572 0.27400 0.29395 0.31725 0.31740 0.31747 0.32204 0.32489 0.32580 0.34328 0.34684 0.36433 0.36542 0.36911 0.37367 0.39396 0.39924 0.42323 0.42549 0.44884 0.45068 0.46031 0.46505 0.46832 0.46902 0.48254 0.48328 0.48696 0.48843 0.51852 0.53206 0.88446 1.02614 RFO step: Lambda=-5.86317760D-07. 1 2 3 0.00194456 0.00000450 0.00000000 0.00000295 0.00000080 0.00000080 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 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 A56 A57 A58 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67444 1.88160 2.67436 1.88160 2.35622 2.35625 2.63132 2.64532 1.93064 2.63129 2.64530 1.93063 2.55290 2.65702 2.55290 2.65701 2.94580 3.00612 2.81966 2.08775 3.00615 2.81963 2.08773 2.92972 2.84197 2.08712 2.84199 2.08711 2.64026 2.05291 2.64028 2.05291 2.05447 2.05448 1.90207 1.90209 1.88235 2.17260 2.22532 1.88237 2.17257 2.22532 1.84187 1.84186 1.55489 2.04016 1.91744 2.02824 1.94602 1.94527 1.55485 2.04028 1.91745 2.02835 1.94596 1.94516 1.56014 2.02860 1.93722 2.05627 1.95777 1.90390 1.56016 2.02854 1.93723 2.05622 1.95769 1.90402 1.93443 2.13347 2.21476 1.93444 2.13341 2.21482 2.12559 1.92379 2.23345 2.12559 1.92389 2.23343 1.83767 2.14127 2.30423 1.83767 2.14128 2.30423 1.92841 2.11436 2.24042 1.92840 2.11435 2.24043 -0.03198 3.13638 -0.03051 3.13477 -0.00301 -3.11212 3.06192 -0.04719 -0.00256 -3.14130 -3.06448 0.07996 -0.00298 -3.11213 3.06165 -0.04750 -0.00259 -3.14127 -3.06421 0.08030 0.00720 3.11443 -0.00891 3.13029 0.00719 3.11447 -0.00892 3.13022 -0.22622 -2.30604 1.73857 -2.30591 1.89747 -0.34111 1.73866 -0.34115 -2.57973 0.23222 2.34399 -1.75027 2.32245 -1.84897 0.33996 -1.70570 0.40607 2.59500 3.01469 -0.08894 1.21204 -1.89159 -1.04336 2.13619 0.23221 2.34393 -1.75019 2.32259 -1.84888 0.34018 -1.70569 0.40603 2.59509 3.01552 -0.08816 1.21277 -1.89090 -1.04252 2.13699 -0.22746 -2.31502 1.73592 -2.31508 1.88055 -0.35170 1.73592 -0.35164 -2.58389 1.05325 -2.05949 2.87313 -0.23961 -1.15248 2.01797 1.05460 -2.06145 2.87445 -0.24160 -1.15119 2.01594 0.00710 -3.13189 -3.13773 0.00647 0.00713 -3.13180 -3.13777 0.00649 -0.00019 -0.00002 -0.00019 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00004 -0.00005 0.00002 0.00006 -0.00008 0.00001 0.00007 -0.00007 0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00003 -0.00005 0.00008 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00006 -0.00005 0.00004 -0.00002 0.00007 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00014 0.00001 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0.00260 -0.00023 0.00026 0.00148 0.00197 0.00006 -0.00048 -0.00174 -0.00228 -0.00025 0.00022 0.00148 0.00196 0.00010 -0.00048 -0.00173 -0.00231 0.00030 -0.00022 -0.00026 0.00014 0.00029 -0.00020 -0.00023 0.00018 0.00039 0.00070 0.00038 0.00069 0.00100 0.00067 0.00034 0.00065 0.00032 -0.00036 -0.00088 -0.00077 -0.00041 -0.00094 -0.00082 -0.00010 -0.00063 -0.00051 -0.00051 0.00006 -0.00029 0.00028 -0.00043 0.00014 -0.00036 -0.00079 -0.00080 -0.00042 -0.00085 -0.00087 -0.00008 -0.00051 -0.00052 -0.00127 -0.00072 -0.00108 -0.00053 -0.00125 -0.00071 0.00035 0.00105 0.00040 0.00124 0.00194 0.00129 0.00040 0.00109 0.00044 0.00553 0.00096 0.00500 0.00043 0.00572 0.00115 0.00022 0.00513 -0.00020 0.00471 0.00044 0.00535 0.00012 -0.00031 0.00074 0.00031 0.00008 -0.00036 0.00074 0.00030 2.67402 1.88160 2.67397 1.88160 2.35641 2.35642 2.63138 2.64535 1.93053 2.63137 2.64534 1.93053 2.55296 2.65704 2.55297 2.65704 2.94601 3.00635 2.81956 2.08784 3.00637 2.81955 2.08783 2.92935 2.84178 2.08707 2.84175 2.08706 2.64018 2.05284 2.64020 2.05284 2.05442 2.05442 1.90199 1.90200 1.88223 2.17293 2.22525 1.88224 2.17289 2.22525 1.84181 1.84181 1.55482 2.04020 1.91723 2.02801 1.94602 1.94563 1.55482 2.04030 1.91720 2.02809 1.94598 1.94554 1.56029 2.02784 1.93716 2.05592 1.95810 1.90448 1.56028 2.02796 1.93717 2.05593 1.95807 1.90440 1.93450 2.13356 2.21459 1.93451 2.13347 2.21467 2.12544 1.92400 2.23349 2.12539 1.92396 2.23343 1.83778 2.14105 2.30435 1.83778 2.14106 2.30434 1.92841 2.11421 2.24057 1.92841 2.11420 2.24057 -0.02974 3.13438 -0.03246 3.13737 -0.00324 -3.11185 3.06340 -0.04522 -0.00250 3.14140 -3.06622 0.07768 -0.00323 -3.11191 3.06313 -0.04555 -0.00249 3.14143 -3.06593 0.07799 0.00749 3.11421 -0.00916 3.13043 0.00748 3.11426 -0.00915 3.13040 -0.22583 -2.30534 1.73895 -2.30521 1.89847 -0.34044 1.73900 -0.34051 -2.57941 0.23186 2.34310 -1.75103 2.32203 -1.84991 0.33914 -1.70580 0.40544 2.59449 3.01419 -0.08887 1.21175 -1.89131 -1.04379 2.13633 0.23186 2.34314 -1.75100 2.32217 -1.84974 0.33931 -1.70577 0.40552 2.59456 3.01424 -0.08888 1.21169 -1.89143 -1.04377 2.13629 -0.22710 -2.31397 1.73632 -2.31384 1.88248 -0.35041 1.73631 -0.35055 -2.58345 1.05878 -2.05853 2.87813 -0.23918 -1.14676 2.01912 1.05483 -2.05632 2.87425 -0.23690 -1.15075 2.02129 0.00722 -3.13219 -3.13699 0.00678 0.00720 -3.13216 -3.13703 0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000033 0.008856 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.524179e-06 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 17 17 18 18 19 20 15 29 16 30 15 16 13 17 25 14 18 26 13 19 14 20 10 11 13 21 12 14 22 12 15 23 16 24 19 27 20 28 31 32 1.4153 0.9957 1.4152 0.9957 1.2469 1.2469 1.3924 1.3998 1.0217 1.3924 1.3998 1.0216 1.3509 1.406 1.3509 1.406 1.5589 1.5908 1.4921 1.1048 1.5908 1.4921 1.1048 1.5503 1.5039 1.1045 1.5039 1.1045 1.3972 1.0864 1.3972 1.0864 1.0872 1.0872 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A56 A57 A58 15 16 13 13 17 14 14 18 13 14 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 12 12 15 10 10 10 11 11 16 5 5 7 6 6 8 1 1 3 2 2 4 5 5 19 6 6 20 7 7 17 8 8 18 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 29 30 17 25 25 18 26 26 19 20 11 13 21 13 21 21 12 14 22 14 22 22 12 15 23 15 23 23 11 16 24 16 24 24 7 9 9 8 10 10 3 11 11 4 12 12 19 27 27 20 28 28 17 31 31 18 32 32 108.9808 108.9816 107.851 124.4807 127.5017 107.8516 124.479 127.5014 105.5312 105.531 89.0889 116.8925 109.8612 116.2094 111.4989 111.4558 89.0862 116.8995 109.8621 116.2157 111.495 111.4492 89.3892 116.2303 110.9948 117.8156 112.172 109.0853 89.3908 116.227 110.9952 117.8129 112.1675 109.0924 110.8349 122.239 126.8962 110.835 122.2352 126.9 121.7872 110.2249 127.9672 121.7873 110.2306 127.9659 105.291 122.6858 132.0229 105.2906 122.6865 132.0226 110.4895 121.1437 128.3665 110.4894 121.1435 128.3669 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 30 30 17 17 25 25 13 13 25 25 18 18 26 26 14 14 26 26 19 19 13 13 20 20 14 14 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 11 11 21 21 9 9 9 14 14 14 22 22 22 9 9 12 12 22 22 9 9 9 15 15 15 23 23 23 9 9 12 12 23 23 10 10 11 11 24 24 5 5 27 27 6 6 28 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 15 15 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 19 19 14 14 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 3 11 4 12 7 9 7 9 19 27 19 27 8 10 8 10 20 28 20 28 5 9 17 31 6 10 18 32 12 14 22 12 14 22 12 14 22 12 15 23 12 15 23 12 15 23 5 7 5 7 5 7 11 16 24 11 16 24 11 16 24 6 8 6 8 6 8 10 16 24 10 16 24 10 16 24 1 3 1 3 1 3 2 4 2 4 2 4 7 31 7 31 8 32 8 -1.8324 179.7011 -1.7481 179.609 -0.1723 -178.3112 175.435 -2.7038 -0.1465 180.0169 -175.5819 4.5815 -0.1708 -178.312 175.4195 -2.7217 -0.1484 180.0187 -175.5661 4.6011 0.4124 178.4439 -0.5103 179.3526 0.412 178.4458 -0.5112 179.3486 -12.9617 -132.1262 99.6128 -132.1186 108.7168 -19.5442 99.6178 -19.5467 -147.8077 13.305 134.3006 -100.2829 133.0663 -105.9381 19.4784 -97.7295 23.2661 148.6826 172.7291 -5.0957 69.4446 -108.3803 -59.7804 122.3948 13.3049 134.2973 -100.2788 133.0744 -105.9332 19.4907 -97.7289 23.2635 148.6874 172.7763 -5.0511 69.4868 -108.3406 -59.732 122.4406 -13.0322 -132.6406 99.4611 -132.6443 107.7473 -20.151 99.4607 -20.1476 -148.046 60.3467 -117.9999 164.6182 -13.7285 -66.0322 115.6212 60.4244 -118.1124 164.6939 -13.8428 -65.9585 115.5048 0.4065 -179.4439 -179.7786 0.3709 0.4083 -179.4386 -179.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 0 264.15279999999984 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.021835 0.000000 2.241858 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3.900262 2.526169 3.026138 2.543992 1.558853 0.000000 2.395050 3.812670 2.474594 3.032351 3.297334 4.509500 3.634691 4.153592 1.590773 2.209460 0.000000 3.812491 2.395111 3.032203 2.474604 4.509187 3.297729 4.153574 3.634542 2.209419 1.590788 1.550340 0.000000 3.529676 5.299334 4.789391 4.926066 1.392433 4.892681 1.350934 3.940887 1.492102 2.600105 2.617927 3.466549 0.000000 5.298617 3.530254 4.925337 4.789813 4.892972 1.392421 3.940453 1.350936 2.600188 1.492085 3.466677 2.618015 3.624795 0.000000 1.415250 4.868533 1.246859 3.915252 3.850680 5.507995 4.839980 4.856243 2.628126 3.487460 1.503904 2.615573 3.619103 4.456864 0.000000 4.868754 1.415213 3.915711 1.246874 5.507358 3.850898 4.856208 4.839817 3.487385 2.628101 2.615546 1.503915 4.456609 3.619109 3.652706 0.000000 4.524604 7.350398 6.418288 6.610936 1.399841 7.045629 2.303102 5.939403 3.685294 4.832246 4.496649 5.602188 2.256865 5.800098 5.179361 6.422096 0.000000 7.349915 4.524890 6.610564 6.418533 7.046005 1.399830 5.938583 2.303104 4.832385 3.685244 5.602481 4.496904 5.800013 2.256856 6.422722 5.179445 7.876033 0.000000 5.309138 6.788071 6.862677 6.329301 2.223333 6.397444 1.406035 5.586214 3.656808 4.394622 4.624975 5.400230 2.195260 5.300949 5.642986 6.062997 1.397167 7.261585 0.000000 6.787168 5.309292 6.328196 6.862811 6.398300 2.223327 5.585856 1.406030 4.394814 3.656802 5.400385 4.624986 5.301208 2.195255 6.063324 5.642899 7.262207 1.397178 6.806019 0.000000 2.991864 4.977389 3.557289 5.032968 2.861770 4.021670 3.277817 2.588697 1.104790 2.195631 2.244835 2.793837 2.157056 2.655674 2.721422 4.242575 4.112691 4.676086 4.266430 3.968260 0.000000 4.976997 2.993049 5.032660 3.558320 4.021408 2.861269 2.588565 3.277985 2.195636 1.104782 2.793830 2.244793 2.655540 2.156952 4.242584 2.721291 4.675755 4.112348 3.967990 4.266386 3.052987 0.000000 2.696210 4.035254 3.141813 2.709254 3.216142 5.215289 3.508086 5.042210 2.238156 2.813303 1.104456 2.217152 2.692791 4.243214 2.137232 2.717310 4.207245 6.414291 4.321848 6.299453 3.106365 3.005229 0.000000 4.034825 2.695794 2.708671 3.141311 5.215114 3.216979 5.042118 3.507792 2.813224 2.238173 2.217094 1.104453 4.243101 2.692974 2.717287 2.137330 6.414110 4.207834 6.299310 4.321902 3.005191 3.106349 3.090360 0.000000 2.487441 6.849174 4.580201 5.975046 1.021650 6.646962 3.229892 5.323039 2.798888 4.320734 3.272886 4.660889 2.143213 5.291523 3.406330 5.741179 2.178217 7.439061 3.219440 6.720854 2.900974 4.639487 3.280915 5.229891 0.000000 6.849089 2.488341 5.975424 4.580734 6.646625 1.021644 5.321923 3.229865 4.320723 2.798766 4.661209 3.273384 5.291031 2.143181 5.741872 3.406658 7.438307 2.178199 6.719695 3.219422 4.639712 2.900266 5.230033 3.281993 7.105142 0.000000 4.992075 8.370995 7.078681 7.480890 2.186822 8.112691 3.370198 6.911336 4.658548 5.884808 5.356806 6.571149 3.292503 6.846043 5.854528 7.382153 1.086352 8.911174 2.272525 8.234509 4.992592 5.752685 5.012220 7.358341 2.611443 8.518845 0.000000 8.370689 4.992322 7.480826 7.078924 8.112965 2.186819 6.910320 3.370199 5.884946 4.658489 6.571518 5.357163 6.845856 3.292496 7.382948 5.854694 8.910990 1.086352 8.233635 2.272533 5.753063 4.992141 7.358555 5.013025 8.519560 2.611442 9.953250 0.000000 0.995701 6.843201 2.399037 5.700628 4.074043 7.233881 5.796898 6.137126 3.941977 5.181341 3.261669 4.563334 4.482703 6.054160 1.977630 5.596086 5.332664 7.992894 6.219037 7.381218 3.738427 5.909334 3.591617 4.608748 3.213424 7.593099 5.678749 8.992560 0.000000 6.843283 0.995702 5.699938 2.399003 7.234538 4.074826 6.139064 5.797345 5.182158 3.943041 4.563561 3.261716 6.055354 4.483486 5.595648 1.977607 7.993900 5.333018 7.382900 6.219303 5.909867 3.740187 4.609369 3.590955 7.593341 3.214401 8.993327 5.679001 7.550770 0.000000 6.377318 7.392209 7.901147 7.006513 3.287995 6.986232 2.177167 6.322533 4.640996 5.183088 5.601039 6.256687 3.226635 6.011859 6.686840 6.779480 2.240460 7.826858 1.087181 7.441817 5.271690 4.593566 5.230311 7.192004 4.262202 7.256928 2.799576 8.737548 7.286478 7.910496 0.000000 7.391161 6.377359 7.005148 7.901194 6.987365 3.287992 6.322315 2.177161 5.183311 4.641003 6.256817 5.600989 6.012265 3.226631 6.779751 6.686704 7.827802 2.240475 7.442053 1.087182 4.593837 5.271719 7.192150 5.230228 7.258380 4.262187 8.738823 2.799590 7.908512 7.286606 8.062409 0.000000 0.3702740 0.2763823 0.2204230 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= 218 219 219 219 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9320 LenP2D= 30483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -982.805915384863 -982.710972409776 0.094942975087 -983.050776525385 -0.339804115609 -983.030563791209 0.020212734175 -983.126025904139 -0.095462112929 -983.152941688079 -0.026915783941 -983.153777782726 -0.000836094646 -983.153866790628 -0.000089007902 -983.153879126503 -0.000012335875 -983.153930083272 -0.000050956769 -983.153929931661 0.000000151611 -983.153930349714 -0.000000418053 -983.153930406376 -0.000000056662 -983.153930420069 -0.000000013693 -983.153930421847 -0.000000001778 -983.153930421895 -0.000000000048 -983.153930421889 0.000000000006 -983.153930422 17 9.794292887063e+02 -5.411424978885e+03 1.892722915973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93067865e-04 -1.80972759e-01 2.34626159e-05 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027255242 -0.014574348 -0.007822103 0.027367712 -0.014353133 0.007845008 0.048742464 0.046412475 -0.023891846 -0.049086016 0.046081197 0.023824051 0.011858962 -0.008043907 0.024351012 -0.011803314 -0.008174488 -0.024339213 0.007923332 0.005193986 -0.007273144 -0.007961368 0.005147277 0.007262918 -0.001383660 -0.010729803 -0.006304517 0.001464870 -0.010716515 0.006319450 0.002784509 0.014261747 0.002366035 -0.002884201 0.014239769 -0.002380037 -0.012403017 -0.010311262 0.000988659 0.012488254 -0.010211060 -0.000968635 -0.033547601 -0.029297753 0.022285483 0.033755408 -0.029084157 -0.022248125 0.005720022 0.000585785 0.002700043 -0.005727745 0.000534489 -0.002700591 -0.003382921 0.004189420 -0.009678344 0.003352326 0.004234991 0.009669261 0.002433522 0.004051439 0.008360189 -0.002470918 0.004029715 -0.008366125 0.005743029 -0.003200059 -0.006009390 -0.005720249 -0.003240003 0.006011084 -0.002163671 0.005700681 -0.012382236 0.002122723 0.005737110 0.012373790 -0.010009024 -0.001534612 -0.002804860 0.010020922 -0.001453400 0.002807026 0.003614982 0.000803446 0.003024442 -0.003620791 0.000771721 -0.003025382 -0.002197410 -0.003528428 0.006512164 0.002224111 -0.003522320 -0.006506069 0.049086016 0.015063372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -983.167566531013 -983.168060418494 -0.000493887480 -983.168056065515 0.000004352979 -983.168065039148 -0.000008973633 -983.168114170816 -0.000049131669 -983.168111434752 0.000002736065 -983.168114677306 -0.000003242555 -983.168114691995 -0.000000014689 -983.168114734222 -0.000000042226 -983.168114735518 -0.000000001296 -983.168114735571 -0.000000000054 -983.168114735564 0.000000000007 -983.168114736 12 9.788494232981e+02 -5.382824431197e+03 1.878630664370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13236 0.85940 0.95023 0.89520 1.09060 1.22058 1.13386 0.33171 0.46781 0.36381 1.13236 0.85940 0.95024 0.89519 1.09012 1.22054 1.13437 0.33140 0.46754 0.36435 1.13255 0.85913 0.98027 0.85022 1.18850 1.03649 1.14629 0.38222 0.28373 0.34674 1.13255 0.85913 0.98027 0.85022 1.18858 1.03664 1.14604 0.38139 0.28432 0.34701 1.15920 0.83108 0.83751 0.71495 0.98823 1.07166 1.05179 0.11417 0.33650 0.27858 1.15920 0.83108 0.83751 0.71493 0.98791 1.07190 1.05188 0.11323 0.33720 0.27878 1.15983 0.83029 0.89026 0.76010 1.05513 0.89400 0.95451 0.20088 0.17329 0.17716 1.15983 0.83029 0.89026 0.76010 1.05450 0.89457 0.95456 0.19914 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0.50707 0.18037 0.50439 0.17338 0.50438 0.17332 0.48433 0.17981 0.48434 0.17983 0.51093 0.23011 0.51093 0.23012 0.47059 0.14172 0.47059 0.14173 0.51412 0.23195 0.51412 0.23195 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 O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.445569 -0.445511 -0.206134 -0.206154 -0.383654 -0.383626 -0.095447 -0.095455 -0.251722 -0.251778 -0.261169 -0.261201 0.165791 0.165881 0.147793 0.147747 -0.216359 -0.216367 -0.324801 -0.324801 0.312617 0.312562 0.322223 0.322302 0.335863 0.335824 0.258955 0.258954 0.387687 0.387683 0.253933 0.253932 0.00000 -1.89596317e-03 4.27339681e-01 4.88838245e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0048 1.0862 0.0012 1.0862 -81.2836 -131.0511 -112.6656 0.1986 17.0755 0.0775 27.0498 -22.7177 -4.3321 0.1986 17.0755 0.0775 0.1243 -51.3755 -0.1612 0.1840 -12.2423 -0.3076 -0.0331 -5.5327 0.2854 40.4015 -2937.9311 -2553.2353 -1098.3661 -1.3913 214.1877 0.2398 1.1596 201.1649 1.2058 -846.1404 -651.5344 -584.5186 0.5665 53.1086 -0.1569 0 -983.1681147 6.709E-9 6.962E-5 20.1108754,-16.8900453,-3.2208301,0.1476199,12.6952271,0.0576077 C01 [X(C12H12N4O4)] -0.001896 0.4273397 0.0004888 @ 0.000149144 0.000101560 0.000082651 -0.000188730 0.000016499 -0.000025687 0.000011723 0.000013746 0.000027984 -0.000056101 -0.000094888 0.000040991 0.000000644 0.000118632 -0.000035948 0.000002507 0.000128562 0.000031543 -0.000020738 0.000015266 0.000097189 0.000016041 0.000008878 -0.000087565 -0.000088251 -0.000126727 -0.000021877 0.000080862 -0.000113662 0.000007971 -0.000029130 0.000222933 0.000116315 -0.000012725 0.000141992 -0.000015496 0.000015598 0.000009244 -0.000073304 -0.000018668 0.000005740 0.000057778 -0.000111614 -0.000212473 -0.000144869 0.000241678 0.000080417 -0.000081902 0.000037928 -0.000018279 -0.000015072 -0.000038285 -0.000022595 0.000014320 0.000020553 -0.000037400 -0.000023041 -0.000014065 -0.000035816 0.000025571 0.000024463 0.000008494 -0.000009448 -0.000033230 0.000000653 0.000009077 0.000012604 -0.000066890 0.000009148 -0.000003620 -0.000049591 0.000011401 -0.000038334 -0.000070258 0.000014937 0.000041760 -0.000068023 -0.000013927 0.000010528 0.000032468 0.000011619 -0.000010262 0.000034123 -0.000012151 0.000000476 -0.000011078 0.000014127 -0.000003745 -0.000014671 -0.000011541 0.000020135 0.000000826 -0.000003873 -0.000019145 0.000002318 0.000003076 264.15279999999984 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266033 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15279999999984 0 1 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29770.inp" -scrdir="/scratch/" chk=000266033-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 000266033 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000070 0.013420 0.005281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.1762161836 224 528 224 72 72 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 32 32 32 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 0 264.15279999999984 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.122936 0.000000 2.327375 5.012891 0.000000 5.013353 2.327356 4.186491 0.000000 3.229639 6.509755 5.073979 5.788993 0.000000 6.509436 3.230308 5.788952 5.074447 6.213756 0.000000 4.829963 5.483659 5.987341 5.298635 2.258762 5.012033 0.000000 5.482512 4.830219 5.297178 5.987531 5.012978 2.258756 4.372351 0.000000 3.032238 4.316903 3.628308 4.183857 2.526240 3.900327 2.543962 3.026326 0.000000 4.316342 3.033020 4.183338 3.628954 3.900262 2.526169 3.026138 2.543992 1.558852 0.000000 2.395049 3.812671 2.474595 3.032351 3.297333 4.509501 3.634691 4.153592 1.590773 2.209460 0.000000 3.812491 2.395111 3.032204 2.474604 4.509187 3.297728 4.153574 3.634541 2.209419 1.590788 1.550340 0.000000 3.529676 5.299335 4.789392 4.926066 1.392432 4.892681 1.350934 3.940886 1.492102 2.600105 2.617927 3.466549 0.000000 5.298616 3.530255 4.925337 4.789813 4.892971 1.392422 3.940453 1.350936 2.600188 1.492085 3.466677 2.618014 3.624794 0.000000 1.415251 4.868533 1.246860 3.915251 3.850680 5.507994 4.839979 4.856242 2.628126 3.487459 1.503904 2.615573 3.619103 4.456863 0.000000 4.868753 1.415213 3.915712 1.246875 5.507358 3.850897 4.856208 4.839816 3.487385 2.628100 2.615546 1.503915 4.456609 3.619108 3.652706 0.000000 4.524604 7.350397 6.418288 6.610935 1.399841 7.045629 2.303101 5.939403 3.685293 4.832246 4.496649 5.602188 2.256864 5.800097 5.179360 6.422095 0.000000 7.349915 4.524890 6.610564 6.418533 7.046005 1.399831 5.938583 2.303104 4.832385 3.685245 5.602482 4.496904 5.800012 2.256857 6.422722 5.179444 7.876032 0.000000 5.309138 6.788072 6.862678 6.329301 2.223334 6.397444 1.406035 5.586215 3.656808 4.394623 4.624976 5.400231 2.195260 5.300949 5.642987 6.062998 1.397167 7.261585 0.000000 6.787168 5.309293 6.328197 6.862811 6.398300 2.223329 5.585856 1.406030 4.394815 3.656803 5.400385 4.624986 5.301208 2.195256 6.063324 5.642899 7.262207 1.397178 6.806019 0.000000 2.991863 4.977389 3.557289 5.032968 2.861770 4.021670 3.277817 2.588697 1.104790 2.195631 2.244835 2.793837 2.157056 2.655673 2.721422 4.242575 4.112691 4.676086 4.266431 3.968261 0.000000 4.976996 2.993050 5.032660 3.558321 4.021407 2.861269 2.588564 3.277985 2.195636 1.104782 2.793831 2.244794 2.655540 2.156952 4.242583 2.721291 4.675754 4.112348 3.967990 4.266386 3.052987 0.000000 2.696210 4.035255 3.141814 2.709253 3.216141 5.215289 3.508086 5.042210 2.238156 2.813303 1.104456 2.217153 2.692792 4.243214 2.137233 2.717310 4.207244 6.414292 4.321848 6.299454 3.106364 3.005229 0.000000 4.034824 2.695794 2.708671 3.141311 5.215113 3.216979 5.042117 3.507791 2.813223 2.238172 2.217094 1.104453 4.243101 2.692973 2.717286 2.137330 6.414109 4.207834 6.299309 4.321903 3.005190 3.106348 3.090360 0.000000 2.487441 6.849175 4.580201 5.975045 1.021650 6.646962 3.229892 5.323039 2.798888 4.320734 3.272886 4.660889 2.143214 5.291522 3.406329 5.741178 2.178217 7.439061 3.219441 6.720854 2.900974 4.639486 3.280915 5.229891 0.000000 6.849089 2.488341 5.975424 4.580734 6.646624 1.021644 5.321923 3.229866 4.320723 2.798766 4.661210 3.273384 5.291031 2.143182 5.741871 3.406658 7.438307 2.178199 6.719695 3.219423 4.639712 2.900267 5.230034 3.281993 7.105142 0.000000 4.992075 8.370995 7.078681 7.480890 2.186823 8.112691 3.370199 6.911337 4.658548 5.884808 5.356806 6.571149 3.292504 6.846043 5.854528 7.382154 1.086353 8.911175 2.272526 8.234510 4.992592 5.752685 5.012220 7.358340 2.611443 8.518845 0.000000 8.370689 4.992322 7.480826 7.078924 8.112965 2.186820 6.910320 3.370199 5.884946 4.658489 6.571518 5.357163 6.845855 3.292497 7.382948 5.854693 8.910990 1.086352 8.233636 2.272533 5.753063 4.992141 7.358555 5.013025 8.519560 2.611443 9.953250 0.000000 0.995701 6.843202 2.399038 5.700628 4.074043 7.233881 5.796897 6.137126 3.941977 5.181341 3.261669 4.563334 4.482703 6.054160 1.977631 5.596086 5.332664 7.992894 6.219038 7.381219 3.738427 5.909334 3.591616 4.608748 3.213424 7.593099 5.678748 8.992560 0.000000 6.843283 0.995702 5.699938 2.399004 7.234538 4.074825 6.139064 5.797345 5.182158 3.943041 4.563562 3.261716 6.055354 4.483486 5.595648 1.977607 7.993900 5.333017 7.382900 6.219304 5.909867 3.740187 4.609369 3.590955 7.593341 3.214400 8.993327 5.679000 7.550770 0.000000 6.377318 7.392209 7.901148 7.006512 3.287996 6.986232 2.177168 6.322534 4.640996 5.183088 5.601039 6.256687 3.226635 6.011860 6.686839 6.779480 2.240460 7.826859 1.087181 7.441818 5.271690 4.593566 5.230310 7.192004 4.262202 7.256929 2.799576 8.737549 7.286478 7.910496 0.000000 7.391161 6.377359 7.005148 7.901194 6.987365 3.287992 6.322315 2.177161 5.183311 4.641003 6.256817 5.600989 6.012265 3.226631 6.779750 6.686703 7.827802 2.240474 7.442054 1.087182 4.593837 5.271718 7.192150 5.230228 7.258380 4.262188 8.738823 2.799589 7.908512 7.286605 8.062410 0.000000 C12H12N4O4 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 0 264.15279999999984 AuxInfo=1/0/N:17,19,18,20,9,10,11,12,13,14,15,16,5,7,6,8,1,3,2,4/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,20.1/rA:32OOO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s5s7s9;s6s8s10;s1s3s11;s2s4s12;s5;s6;s7s17;s8s18;s9;s10;s11;s12;s5;s6;s17;s18;s1;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3702740 0.2763823 0.2204231 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= 10440 NPrTT= 54412 LenC2= 9320 LenP2D= 30483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -982.815522654841 -982.912156444720 -0.096633789879 -983.005379996439 -0.093223551719 -982.309987821374 0.695392175065 -983.109032964569 -0.799045143195 -983.155804561796 -0.046771597227 -983.167686886588 -0.011882324792 -983.168050945482 -0.000364058893 -983.168067931433 -0.000016985951 -983.168076537048 -0.000008605616 -983.168111978969 -0.000035441921 -983.168112111662 -0.000000132693 -983.168112085233 0.000000026429 -983.168112233748 -0.000000148515 -983.168112237445 -0.000000003697 -983.168112237740 -0.000000000296 -983.168112237813 -0.000000000073 -983.168112237775 0.000000000038 -983.168112238 18 9.788494223613e+02 -5.382824439749e+03 1.878630688966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 2.87D+02 8.47D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.63D+02 3.83D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 5.85D-01 7.54D-02. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 4.09D-04 2.02D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 7.14D-08 2.16D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.59D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 3.01D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.105 0.009 147.939 2.218 0.008 137.725 340.271 0.040 251.191 13.594 0.026 260.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557.400S Sun Mar 4 12:36:49 2018 -18.83100 -18.83100 -18.78781 -18.78780 -14.05162 -14.05161 -13.98380 -13.98379 -10.05642 -10.05641 -9.95874 -9.95873 -9.94643 -9.94635 -9.93755 -9.93747 -9.93312 -9.93312 -9.91320 -9.91320 -1.03423 -1.03348 -0.95643 -0.95610 -0.93332 -0.93237 -0.81992 -0.79586 -0.79568 -0.70440 -0.70138 -0.67050 -0.64851 -0.59150 -0.58748 -0.55298 -0.55271 -0.53800 -0.53413 -0.52103 -0.50682 -0.50304 -0.46217 -0.45211 -0.43570 -0.43292 -0.42594 -0.41328 -0.40002 -0.39915 -0.39076 -0.39031 -0.38581 -0.38082 -0.37884 -0.36851 -0.35661 -0.35550 -0.34203 -0.32348 -0.31511 -0.31214 -0.29734 -0.29575 -0.25429 -0.25253 -0.24769 -0.24672 -0.21552 -0.21513 -0.20283 -0.19745 -0.07685 -0.06841 -0.02197 -0.01258 0.00736 0.01911 0.01994 0.02022 0.06449 0.06817 0.07492 0.07760 0.08515 0.09426 0.11601 0.11943 0.12531 0.12950 0.13242 0.13431 0.15577 0.15618 0.16076 0.16197 0.16247 0.17233 0.18836 0.19444 0.21018 0.21142 0.22104 0.22799 0.24691 0.25170 0.25695 0.26901 0.27159 0.28581 0.29064 0.29554 0.30202 0.32343 0.32487 0.33016 0.33089 0.34071 0.34980 0.35116 0.35577 0.36060 0.36356 0.37245 0.37456 0.38832 0.39386 0.39893 0.40307 0.41128 0.42417 0.42889 0.43070 0.44641 0.45433 0.46243 0.47189 0.48688 0.48735 0.49969 0.50646 0.51037 0.52183 0.53263 0.54070 0.55528 0.55946 0.58469 0.59441 0.59861 0.60301 0.61650 0.63634 0.64030 0.65624 0.66005 0.67431 0.68140 0.69135 0.72892 0.75290 0.75504 0.76570 0.78242 0.80036 0.80397 0.82103 0.82174 0.83799 0.84972 0.85380 0.86561 0.87066 0.88344 0.88740 0.90554 0.93206 0.94241 0.94328 0.94954 0.97371 1.01427 1.03358 1.05550 1.10591 1.12389 1.13492 1.16800 1.20021 1.24597 1.26082 1.28299 1.30801 1.32195 1.34850 1.41400 1.45193 1.48121 1.51737 1.57193 1.59116 1.61837 1.64596 1.72469 22.33359 22.42021 22.42573 22.42962 22.49354 22.51605 22.61269 22.62735 22.62954 22.67247 22.69171 22.71028 31.44193 31.45184 31.54294 31.57969 41.43371 41.43740 41.49511 41.52430 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 O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.445578 -0.445515 -0.206137 -0.206155 -0.383658 -0.383621 -0.095459 -0.095462 -0.251729 -0.251778 -0.261152 -0.261187 0.165805 0.165877 0.147803 0.147751 -0.216352 -0.216363 -0.324807 -0.324806 0.312622 0.312564 0.322210 0.322290 0.335862 0.335823 0.258954 0.258953 0.387691 0.387685 0.253935 0.253934 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 N N N N C C C C C C C C C C C C -0.057887 -0.057830 -0.206137 -0.206155 -0.047796 -0.047798 -0.095459 -0.095462 0.060893 0.060785 0.061058 0.061103 0.165805 0.165877 0.147803 0.147751 0.042602 0.042591 -0.070872 -0.070872 0.00000 2.68306157e-04 4.27347956e-01 -7.88762071e-04 1.93104814e+02 9.15567616e-03 1.47938620e+02 2.21827992e+00 7.92615343e-03 1.37725481e+02 -9.7975 -6.2654 -4.5146 -0.0008 -0.0004 0.0004 24.5219 25.1511 32.5374 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 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 23.2141 24.9794 32.5313 51.5415 57.8327 67.2019 67.8669 86.9231 97.0396 166.6729 181.1308 198.5758 266.9493 300.8208 302.7198 339.0790 356.3486 414.4864 478.1952 552.5324 557.4667 594.9150 599.4058 600.0387 626.3111 628.6898 659.3201 674.5269 705.4992 707.1641 709.1091 713.8967 741.7692 741.9865 785.0642 786.5919 848.9205 848.9535 882.0064 899.0921 908.3485 938.5544 966.9462 968.5959 985.7805 999.3138 1011.8882 1061.8928 1063.5936 1077.1064 1094.0938 1096.6698 1096.7422 1121.3096 1129.7195 1156.3317 1160.9403 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