Gaussian 09 GINC-KIMIK2068 CBGUSER 000154736 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.1662999999998 0 1 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11094.inp" -scrdir="/scratch/" chk=000154736.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154736 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 7 7 8 8 9 9 14 16 20 11 12 17 13 16 14 18 15 19 15 24 22 20 25 21 26 23 27 21 28 23 29 30 1.251 1.2511 1.2535 1.2535 1.2543 1.2543 1.4277 1.4226 1.4209 1.4399 1.4194 1.4175 1.4194 1.4174 1.3971 1.4054 1.3971 1.4054 1.3911 1.09 1.3975 1.3976 1.07 1.3913 1.0878 1.3913 1.0887 1.3862 1.0867 1.3862 1.0883 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 15 7 7 12 13 13 14 8 8 11 10 10 20 12 12 21 13 13 23 9 9 17 18 18 20 16 16 23 19 19 22 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 14 14 4 16 16 6 20 20 12 17 17 13 16 16 14 18 18 15 19 19 12 15 15 14 24 24 11 22 22 20 25 25 21 26 26 23 27 27 17 21 21 20 28 28 23 29 29 22 30 30 122.6483 118.6776 118.6741 122.2412 118.8835 118.8754 122.1088 118.9418 118.9494 119.1965 124.1319 116.6715 119.1897 124.1415 116.6688 119.9416 120.5786 119.4798 119.9416 120.5838 119.4747 122.4658 116.6708 120.8634 120.8673 119.6583 119.4743 126.1234 111.7114 122.1652 122.1641 123.4608 114.3751 121.0334 122.1079 116.8587 121.0282 120.5606 118.4112 120.2035 119.8133 119.9832 119.5691 118.1012 122.3297 119.987 121.4665 118.5464 119.5671 120.1512 120.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 5 5 6 6 12 12 17 17 11 11 17 17 11 11 12 12 10 10 16 16 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 7 7 12 12 8 8 11 11 10 10 25 25 12 12 26 26 13 13 27 27 9 9 17 17 16 16 29 29 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 12 15 12 15 11 22 11 22 17 21 17 21 13 16 13 16 14 18 14 18 20 25 20 25 15 19 15 19 8 22 8 22 7 15 7 15 21 26 21 26 14 24 14 24 23 27 23 27 13 24 13 24 23 29 23 29 9 21 9 21 20 28 20 28 22 30 22 30 18 28 18 28 19 30 19 30 -89.9725 90.0037 90.0088 -90.015 -89.9746 90.0023 89.9984 -90.0246 179.9529 0.0091 -0.082 179.9742 0.0002 -179.9993 180.0 0.0005 -0.0051 179.9997 179.9951 -0.0001 -179.9947 0.0253 0.0051 -179.9749 0.0001 -179.9999 179.9996 -0.0004 -0.0255 179.9998 179.9751 0.0004 179.9851 0.0098 -0.0196 -179.9949 -0.0049 179.9921 179.9999 -0.0032 0.0045 -179.9968 -179.9955 0.0033 0.0051 179.9967 -179.995 -0.0033 -179.9862 0.015 -0.0096 179.9917 -179.983 0.0171 -0.0049 179.9952 -179.9488 -0.0051 0.0328 179.9766 0.0049 179.9961 -179.9922 -0.001 -0.0096 -179.9988 179.9986 0.0094 179.9439 -0.0468 0.0 -179.9908 0.0095 179.9987 -179.9906 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 11628 NPrTT= 61929 LenC2= 10119 LenP2D= 33276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01326 0.01393 0.01414 0.01415 0.01733 0.01776 0.01800 0.01835 0.01899 0.01940 0.01951 0.01968 0.01988 0.01999 0.02056 0.02076 0.02107 0.02110 0.02148 0.02171 0.02190 0.02199 0.02200 0.02238 0.02239 0.07986 0.08548 0.14220 0.15696 0.16000 0.16002 0.16004 0.16010 0.16243 0.18826 0.22153 0.22195 0.23437 0.23747 0.24291 0.24415 0.24740 0.24994 0.25000 0.25000 0.25000 0.25002 0.25022 0.25075 0.25363 0.26185 0.31278 0.33286 0.34847 0.34967 0.35041 0.35144 0.35205 0.35307 0.37182 0.37810 0.39658 0.40405 0.40681 0.41491 0.41977 0.43245 0.43380 0.44886 0.45066 0.45298 0.45626 0.45867 0.46037 0.47188 0.47330 0.48536 0.67612 0.73125 0.81670 0.81895 0.81962 0.82580 0.82855 RFO step: Lambda=-3.31850755D-05. 1 2 3 0.00184255 0.00000823 0.00000000 0.00001234 0.00001075 0.00001075 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 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 2.43319 2.43319 2.43370 2.43369 2.43901 2.43541 2.81662 2.81882 2.81538 2.78746 2.74117 2.69987 2.74083 2.70684 2.72625 2.70138 2.72412 2.69898 2.59351 2.06814 2.64939 2.64309 2.05568 2.63260 2.06656 2.63925 2.06903 2.67700 2.06366 2.67775 2.06738 2.06626 2.19151 2.04573 2.04573 2.19067 2.04557 2.04556 2.17591 2.04793 2.05934 2.08205 2.16360 2.03754 2.07401 2.21115 1.99802 2.06707 2.11060 2.10551 2.09798 2.12298 2.06222 2.06837 2.06483 2.14998 2.09528 2.07776 2.11015 2.14383 1.97711 2.16225 2.10146 2.16163 2.02009 2.11406 2.08887 2.08025 2.11233 2.07123 2.09963 2.06498 2.06974 2.14846 2.05424 2.13866 2.09028 2.09421 2.08493 2.10405 2.07659 2.11236 2.09424 -1.55957 1.58201 1.56045 -1.58116 -1.59726 1.54427 1.59759 -1.54406 -3.14052 0.00117 -0.00144 3.14025 -0.00002 3.14158 3.14155 -0.00004 -0.00001 -3.14159 -3.14158 0.00002 3.14157 0.00005 -0.00005 -3.14156 0.00004 -3.14158 -3.14156 0.00001 -0.00009 3.14156 3.14150 -0.00003 3.14159 0.00002 -0.00001 -3.14159 0.00000 -3.14159 -3.14158 0.00002 -0.00003 3.14156 3.14159 -0.00001 0.00001 3.14159 3.14159 -0.00003 -3.14157 0.00003 0.00000 -3.14158 -3.14152 0.00006 0.00001 -3.14159 -3.14144 0.00005 0.00008 3.14157 0.00000 3.14153 3.14158 -0.00007 -0.00003 -3.14159 3.14158 0.00002 3.14146 -0.00007 -0.00002 -3.14155 0.00002 3.14158 -3.14157 -0.00001 -0.00017 -0.00017 -0.00012 -0.00012 -0.00037 -0.00008 0.00009 0.00008 0.00030 0.00017 -0.00047 -0.00061 -0.00041 0.00003 -0.00102 -0.00063 -0.00065 -0.00066 -0.00048 0.00011 -0.00090 -0.00014 -0.00006 -0.00030 0.00015 -0.00004 0.00002 -0.00046 0.00005 -0.00069 0.00016 0.00001 -0.00130 0.00066 0.00066 -0.00121 0.00063 0.00063 -0.00131 0.00039 0.00092 -0.00002 0.00034 -0.00031 -0.00029 0.00033 -0.00004 0.00011 0.00027 -0.00038 0.00006 -0.00004 -0.00002 -0.00054 0.00053 0.00001 0.00014 -0.00009 -0.00005 0.00050 -0.00053 0.00004 0.00024 -0.00016 -0.00009 0.00003 -0.00023 0.00020 -0.00007 -0.00011 0.00018 0.00025 -0.00016 -0.00009 -0.00014 0.00004 0.00010 0.00000 -0.00012 0.00012 0.00011 0.00006 -0.00017 -0.00063 -0.00063 0.00064 0.00064 0.00046 0.00046 -0.00046 -0.00046 -0.00012 -0.00012 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00071 0.00070 0.00070 0.00071 0.00105 -0.00057 -0.00082 -0.00144 0.00125 -0.00055 -0.00112 -0.00061 0.00014 -0.00115 -0.00088 -0.00096 -0.00084 -0.00141 0.00025 -0.00130 -0.00040 -0.00020 -0.00067 0.00026 -0.00035 0.00001 -0.00062 0.00003 -0.00142 0.00033 0.00003 -0.00332 0.00166 0.00166 -0.00292 0.00164 0.00165 -0.00303 0.00112 0.00190 -0.00005 0.00123 -0.00118 -0.00087 0.00174 -0.00087 0.00010 0.00064 -0.00073 0.00039 0.00041 -0.00079 -0.00200 0.00187 0.00013 0.00030 -0.00064 0.00034 0.00084 -0.00133 0.00049 0.00076 -0.00012 -0.00064 0.00051 -0.00196 0.00145 -0.00007 -0.00115 0.00122 0.00026 -0.00058 0.00031 -0.00104 0.00129 -0.00025 0.00012 -0.00118 0.00107 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0.00024 0.00104 0.00005 -0.00029 0.00024 0.00013 -0.00096 0.00083 0.00026 -0.00004 -0.00022 -0.00018 -0.00041 0.00058 0.00062 -0.00021 -0.00041 0.00014 0.00019 -0.00034 0.00013 0.00034 -0.00047 0.00017 -0.00052 0.00035 -0.00019 0.00034 -0.00015 -0.00018 0.00028 -0.00010 0.00050 0.00010 -0.00060 0.00042 -0.00091 0.00049 -0.00007 0.00022 -0.00015 0.00030 -0.00026 -0.00003 0.00096 0.00096 -0.00070 -0.00070 0.00108 0.00108 -0.00105 -0.00104 -0.00069 -0.00071 0.00080 0.00078 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 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0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00016 -0.00006 -0.00007 0.00003 -0.00003 0.00006 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00015 0.00007 0.00006 -0.00003 -0.00002 0.00000 -0.00002 0.00000 2.43332 2.43333 2.43389 2.43388 2.43903 2.43584 2.81601 2.81804 2.81450 2.78789 2.74016 2.69835 2.73994 2.70660 2.72441 2.70017 2.72276 2.69782 2.59253 2.06845 2.64787 2.64289 2.05569 2.63206 2.06691 2.63913 2.06905 2.67625 2.06374 2.67627 2.06778 2.06629 2.18719 2.04799 2.04798 2.18666 2.04782 2.04782 2.17161 2.04929 2.06228 2.08205 2.16454 2.03659 2.07327 2.21194 1.99797 2.06743 2.11119 2.10456 2.09819 2.12298 2.06201 2.06698 2.06650 2.14970 2.09573 2.07731 2.11014 2.14479 1.97612 2.16227 2.10239 2.16099 2.01980 2.11439 2.08725 2.08155 2.11208 2.07035 2.10075 2.06575 2.06926 2.14817 2.05362 2.13904 2.09052 2.09425 2.08397 2.10496 2.07681 2.11293 2.09344 -1.56669 1.57491 1.56763 -1.57396 -1.59213 1.54945 1.59245 -1.54916 3.14076 -0.00083 0.00053 -3.14106 -0.00001 3.14159 3.14157 -0.00001 -0.00001 3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00000 3.14157 0.00003 -3.14157 -3.14157 0.00001 -0.00006 3.14156 3.14155 -0.00003 -3.14158 0.00001 0.00001 -3.14158 0.00001 -3.14156 -3.14158 0.00003 -0.00003 3.14156 3.14157 -0.00002 0.00001 -3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14158 -3.14155 0.00003 0.00002 -3.14158 3.14159 -0.00002 0.00001 -3.14159 -0.00003 3.14159 3.14155 -0.00002 -0.00001 3.14159 3.14158 0.00000 -3.14157 0.00000 0.00003 -3.14158 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001306 0.000333 0.008298 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.511708e-05 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 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 7 7 8 8 9 9 14 16 20 11 12 17 13 16 14 18 15 19 15 24 22 20 25 21 26 23 27 21 28 23 29 30 1.2876 1.2876 1.2879 1.2879 1.2907 1.2888 1.4905 1.4917 1.4898 1.4751 1.4506 1.4287 1.4504 1.4324 1.4427 1.4295 1.4415 1.4282 1.3724 1.0944 1.402 1.3987 1.0878 1.3931 1.0936 1.3966 1.0949 1.4166 1.092 1.417 1.094 1.0934 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0002|-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 1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 15 7 7 12 13 13 14 8 8 11 10 10 20 12 12 21 13 13 23 9 9 17 18 18 20 16 16 23 19 19 22 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 14 14 4 16 16 6 20 20 12 17 17 13 16 16 14 18 18 15 19 19 12 15 15 14 24 24 11 22 22 20 25 25 21 26 26 23 27 27 17 21 21 20 28 28 23 29 29 22 30 30 125.5641 117.2115 117.2114 125.5162 117.2026 117.2022 124.6704 117.3377 117.9917 119.2924 123.965 116.7425 118.8322 126.6898 114.478 118.4344 120.9285 120.6371 120.2052 121.6381 118.1567 118.5088 118.3062 123.185 120.0507 119.0468 120.9024 122.8322 113.28 123.8878 120.4048 123.8526 115.7426 121.1269 119.6837 119.1894 121.0274 118.6727 120.2999 118.3147 118.5876 123.0977 117.6995 122.5361 119.7644 119.9892 119.4577 120.5531 118.9797 121.0293 119.991 -DE/DX = -0.0013|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0012|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = 0.0004|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 1 1 2 2 3 3 4 4 5 5 6 6 12 12 17 17 11 11 17 17 11 11 12 12 10 10 16 16 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 7 7 12 12 8 8 11 11 10 10 25 25 12 12 26 26 13 13 27 27 9 9 17 17 16 16 29 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 12 15 12 15 11 22 11 22 17 21 17 21 13 16 13 16 14 18 14 18 20 25 20 25 15 19 15 19 8 22 8 22 7 15 7 15 21 26 21 26 14 24 14 24 23 27 23 27 13 24 13 24 23 29 23 29 9 21 9 21 20 28 20 28 22 30 22 30 18 28 18 28 19 30 19 -89.3566 90.6423 89.4074 -90.5936 -91.5164 88.4803 91.535 -88.4683 180.0615 0.0671 -0.0827 -180.0771 -0.001 179.9991 179.9977 -0.0022 -0.0004 180.0002 -179.9992 0.0014 -180.0015 0.0028 -0.0027 180.0016 0.002 -179.9992 -179.9981 0.0007 -0.0053 179.9984 179.9948 -0.0015 -180.0002 0.0009 -0.0008 -179.9997 -0.0001 -179.9996 -179.9995 0.0011 -0.0016 179.998 179.9996 -0.0008 0.0008 -180.0003 179.9996 -0.0015 -179.9989 0.0015 0.0001 -179.9995 -179.9959 0.0037 0.0007 -179.9997 180.0087 0.0028 0.0047 -180.0012 0.0001 179.9964 179.9995 -0.0042 -0.0017 180.0 179.9994 0.0012 -180.0073 -0.0037 -0.0014 -179.9978 0.001 179.9992 -179.9986 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195200 0.000000 8.032197 7.726644 0.000000 7.726529 8.032552 2.195200 0.000000 7.385565 7.385402 5.912888 5.913057 0.000000 7.890411 7.890702 4.059924 4.059472 2.195251 0.000000 1.250968 1.251117 7.216986 7.217109 6.964735 7.346226 0.000000 7.342450 7.342720 1.253503 1.253469 5.961525 4.198708 6.662623 0.000000 6.981064 6.981148 4.692015 4.691941 1.254328 1.254303 6.476640 4.707345 0.000000 4.478234 4.478607 3.620349 3.620247 4.769149 4.150860 3.764906 3.064495 3.756984 0.000000 4.967897 4.968246 3.273379 3.273407 6.075897 5.103947 4.245408 2.531849 4.967911 1.439925 0.000000 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4.817692 4.184011 7.418653 3.759341 2.453499 4.229628 1.405358 3.700942 2.420550 2.771206 4.975620 5.634505 0.000000 5.639760 5.640187 4.363610 4.363176 2.305934 2.306002 5.089453 4.183708 1.420918 2.464116 3.802403 2.799926 4.928550 4.196709 5.070902 4.427807 1.397589 2.400150 6.211130 0.000000 4.719376 4.719748 5.533908 5.533640 2.719108 3.560127 4.246330 5.287622 2.428773 2.844925 4.284278 2.434594 5.104508 3.701088 4.859120 5.235384 2.410599 1.391343 6.487629 1.386159 0.000000 7.107118 7.107461 3.060685 3.060743 7.914542 6.402910 6.439446 2.334020 6.689846 3.802265 2.463907 4.928368 2.799725 5.070738 4.196490 1.397467 4.427686 6.210963 2.400141 5.824185 6.589812 0.000000 6.720042 6.720345 4.334663 4.334850 8.805262 7.505456 6.088978 3.634384 7.628177 4.284214 2.844867 5.104393 2.434436 4.858991 3.700897 2.410593 5.235384 6.487565 1.391301 6.589928 7.126295 1.386220 0.000000 3.162754 3.162788 6.573767 6.574056 8.349769 8.054193 2.588920 5.902728 7.528562 3.909308 3.425726 3.406744 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0.62522 0.96054 0.92309 0.75885 0.22275 0.21210 0.22494 1.17422 0.81376 0.76384 0.30384 0.80180 0.95709 0.86789 -0.06865 -0.11548 0.19427 1.17429 0.81380 0.75177 0.60560 0.93610 0.96995 0.73721 0.13199 0.18683 0.20483 1.17431 0.81395 0.74887 0.59185 0.93577 0.94447 0.76151 0.10808 0.08761 0.22866 1.17434 0.81394 0.75446 0.57219 0.95480 0.92706 0.74949 0.18691 0.10335 0.22667 1.17426 0.81383 0.76756 0.32248 0.80753 0.97370 0.84726 -0.06030 -0.24019 0.21471 1.17433 0.81394 0.75330 0.58718 0.94479 0.95541 0.73680 0.13217 0.14042 0.20305 1.17434 0.81398 0.75645 0.54838 0.93649 0.94347 0.75810 0.04561 0.13079 0.22271 1.17435 0.81409 0.75600 0.52729 0.93227 0.95165 0.75072 0.00706 0.09223 0.22477 0.51300 0.21598 0.51843 0.16846 0.51597 0.21196 0.51746 0.21747 0.50929 0.18865 0.51296 0.21720 0.51708 0.22495 -6.8265 -3.0088 0.0012 7.4602 -150.6229 -126.3304 -137.6347 21.5417 0.0048 0.0051 -12.4269 11.8656 0.5613 21.5417 0.0048 0.0051 -169.2577 -77.9817 -0.0020 -13.2115 -69.1316 0.0207 16.4662 4.9988 0.0192 0.0120 -4801.1948 -3768.0423 -291.9983 40.1776 0.1206 292.0635 0.0392 -0.0096 -0.0173 -1599.5588 -806.2706 -814.6329 0.1068 0.0443 32.9147 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290035 0.000000 8.171332 7.843993 0.000000 7.844149 8.171700 2.290018 0.000000 7.427848 7.428984 6.068793 6.068541 0.000000 7.973186 7.974204 4.144442 4.143722 2.284553 0.000000 1.287590 1.287586 7.356555 7.356815 7.037684 7.452418 0.000000 7.469027 7.469106 1.287857 1.287854 6.083236 4.246466 6.798634 0.000000 7.048629 7.049284 4.810465 4.810666 1.290671 1.288766 6.569964 4.793423 0.000000 4.547093 4.547374 3.692356 3.692544 4.829553 4.188398 3.844033 3.123263 3.804041 0.000000 5.069555 5.069555 3.316023 3.316152 6.171717 5.157889 4.349709 2.567817 5.043861 1.475060 0.000000 3.247579 3.247972 5.090915 5.091148 5.009231 5.013339 2.521008 4.568210 4.280555 1.450565 2.524615 0.000000 4.506440 4.506179 4.558385 4.558518 7.346626 6.547795 3.794706 3.834051 6.307375 2.518503 1.450385 2.884222 0.000000 2.373732 2.373728 5.921170 5.921409 6.423206 6.425573 1.490490 5.326049 5.723214 2.485618 2.859247 1.442667 2.437837 0.000000 3.202418 3.202048 5.733817 5.734017 7.431488 7.071335 2.458674 5.066707 6.572513 2.887339 2.507073 2.476343 1.441544 1.372426 0.000000 6.464711 6.464676 2.374861 2.374854 6.691549 5.214005 5.773631 1.491654 5.448896 2.598533 1.432397 3.882169 2.424252 4.284443 3.764028 0.000000 5.599146 5.599613 3.303585 3.303718 3.632416 2.759694 4.972404 2.941123 2.480443 1.428707 2.563551 2.451623 3.855721 3.768967 4.313464 3.129303 0.000000 3.407622 3.408352 5.916829 5.917078 4.154041 4.787744 2.883649 5.515555 3.764588 2.505823 3.842420 1.429507 4.313286 2.495330 3.767966 5.099151 2.828615 0.000000 5.557330 5.556897 4.998009 4.998074 8.653672 7.644619 4.918818 4.279738 7.552455 3.842441 2.513302 4.311401 1.428237 3.720774 2.461910 2.794449 5.072580 5.739770 0.000000 5.646936 5.647592 4.470752 4.470930 2.377298 2.383873 5.117036 4.257010 1.489835 2.453600 3.830014 2.790730 4.969495 4.233395 5.113700 4.525340 1.398664 2.404628 6.287366 0.000000 4.724501 4.725285 5.682654 5.682879 2.762123 3.655210 4.276144 5.411980 2.499232 2.895664 4.369671 2.458285 5.192865 3.774360 4.933250 5.378702 2.475270 1.393111 6.604628 1.416609 0.000000 7.228018 7.227825 3.135732 3.135627 8.085463 6.521900 6.558957 2.417373 6.833664 3.884393 2.501357 5.022112 2.819392 5.116858 4.259990 1.401996 4.530626 6.336248 2.424078 5.925405 6.734175 0.000000 6.840163 6.839801 4.435300 4.435260 8.984275 7.644679 6.201334 3.746463 7.786709 4.382353 2.909176 5.202684 2.459019 4.894498 3.753594 2.441205 5.353854 6.613751 1.396629 6.695985 7.271327 1.417005 0.000000 3.269618 3.268958 6.670924 6.671126 8.467604 8.165053 2.667496 6.003035 7.645723 3.981747 3.491292 3.468149 2.192661 2.150369 1.094414 4.616572 5.407700 4.645360 2.664096 6.176557 5.896140 4.861102 4.058867 0.000000 6.611195 6.611603 2.495352 2.495405 3.880647 2.332681 5.984505 2.224833 2.599042 2.226226 2.876633 3.472314 4.307552 4.698539 5.039238 2.911830 1.087818 3.911975 5.328091 2.112171 3.418864 4.266217 5.324029 6.123023 0.000000 2.871860 2.872722 6.971535 6.971796 4.811243 5.757743 2.497609 6.566002 4.645900 3.492166 4.711394 2.188082 4.929927 2.721864 4.092495 6.044145 3.922185 1.093577 6.322721 3.400210 2.150037 7.210144 7.335709 4.781551 5.005277 0.000000 5.534183 5.533595 6.068422 6.068500 9.523584 8.648866 4.965174 5.374455 8.474915 4.695174 3.491102 4.904470 2.176975 4.021248 2.652029 3.889167 6.009052 6.300422 1.094881 7.146406 7.307529 3.423446 2.166177 2.383140 6.352841 6.731769 0.000000 5.261775 5.262632 6.587410 6.587656 2.416517 3.975480 4.930236 6.385441 2.695803 3.986992 5.461400 3.463148 6.262216 4.676313 5.912357 6.445342 3.450380 2.183978 7.680211 2.176076 1.092043 7.811461 8.363320 6.824227 4.286319 2.514011 8.354595 0.000000 8.298712 8.298534 3.119211 3.118996 8.586488 6.810198 7.639131 2.563794 7.304827 4.758297 3.476633 5.995340 3.913212 6.185630 5.353979 2.161258 5.178725 7.253609 3.421078 6.572218 7.518565 1.094010 2.186510 5.938252 4.706355 8.175530 4.337349 8.572163 0.000000 7.695211 7.694767 5.217230 5.217154 10.052812 8.642321 7.091338 4.597365 8.841682 5.475744 4.002525 6.265901 3.455434 5.859749 4.633615 3.430734 6.427496 7.684530 2.172671 7.779780 8.363881 2.180005 1.093418 4.749635 6.340735 8.375131 2.512670 9.455803 2.519696 0.000000 0.2833396 0.2572857 0.1411610 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= 238 238 238 238 238 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 61929 LenC2= 10069 LenP2D= 32945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.60D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.93300420972 -1151.17302151071 -0.240017300987 -1151.56306464976 -0.390043139048 -1151.57771680251 -0.014652152754 -1151.59079906494 -0.013082262431 -1151.61118509438 -0.020386029441 -1151.61660067298 -0.005415578594 -1151.61697919019 -0.000378517215 -1151.61699407027 -0.000014880071 -1151.61699828978 -0.000004219515 -1151.61711169610 -0.000113406323 -1151.61711332313 -0.000001627026 -1151.61710622997 0.000007093155 -1151.61711440653 -0.000008176560 -1151.61711519973 -0.000000793191 -1151.61711520615 -0.000000006421 -1151.61711520751 -0.000000001362 -1151.61711520770 -0.000000000196 -1151.61711520783 -0.000000000127 -1151.61711520774 0.000000000093 -1151.61711521 20 1.148451828439e+03 -6.406961425435e+03 2.249321668205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68575945e+00 -1.18373959e+00 4.80020466e-04 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008267912 0.014245975 0.050007467 -0.008232631 0.014188262 -0.049866751 0.013496293 -0.006151472 -0.048144522 0.013547455 -0.006166511 0.048180004 0.018274385 0.048044011 -0.000058186 0.016622081 -0.048669518 -0.000007069 0.003983635 0.005069297 -0.000141143 0.013088839 0.008726845 -0.000014505 0.005649646 -0.003686387 0.000103382 0.014798665 0.001335421 0.000016363 0.019068287 -0.008289803 0.000002035 0.011411124 0.015031268 -0.000007033 0.001586392 -0.014335909 -0.000001397 -0.028364519 -0.048228798 0.000011660 -0.008119420 0.037883097 -0.000011839 -0.034351914 -0.009870218 -0.000033717 0.005024152 0.001025391 -0.000005694 0.016022257 0.011000200 0.000017821 -0.012209098 -0.012977083 0.000015134 -0.033985003 -0.012939241 -0.000063982 -0.013013615 0.029549487 0.000000320 0.011038134 -0.005780678 0.000012095 -0.020598157 0.001725174 -0.000013362 -0.003562815 -0.000473399 -0.000000254 0.006538023 -0.010031752 0.000005006 -0.005616976 0.001822749 0.000001407 -0.004000722 0.003878630 -0.000004731 0.006957893 0.000600183 -0.000001426 0.006046462 -0.001939149 -0.000000111 -0.002830940 -0.004586071 0.000003026 0.050007467 0.017437521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.64581448948 -1151.64640629258 -0.000591803092 -1151.64638433786 0.000021954719 -1151.64641083324 -0.000026495382 -1151.64640725384 0.000003579400 -1151.64641340495 -0.000006151110 -1151.64651341882 -0.000100013874 -1151.64651526891 -0.000001850088 -1151.64650765239 0.000007616516 -1151.64651514211 -0.000007489711 -1151.64651567091 -0.000000528807 -1151.64651567570 -0.000000004791 -1151.64651567703 -0.000000001324 -1151.64651567712 -0.000000000092 -1151.64651567711 0.000000000012 -1151.64651567709 0.000000000014 -1151.64651568 16 1.146690228817e+03 -6.336219834945e+03 2.215306563155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200146 IEndB= 200146 NGot= 402653184 MDV= 402529459 LenX= 402529459 LenY= 402469482 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839936 -18.839932 -18.837683 -18.837680 -18.815404 -18.815232 -14.244861 -14.242602 -14.225691 -10.008603 -10.008557 -9.998529 -9.990668 -9.986641 -9.985846 -9.979810 -9.972200 -9.967267 -9.963456 -9.960680 -9.960643 -9.960222 -9.960215 -1.146927 -1.145385 -1.124968 -0.992364 -0.990430 -0.970614 -0.872050 -0.842337 -0.822890 -0.779397 -0.770494 -0.754660 -0.727031 -0.685467 -0.679127 -0.667410 -0.625875 -0.594551 -0.586559 -0.568640 -0.542020 -0.530101 -0.520266 -0.514582 -0.507628 -0.498351 -0.483700 -0.483520 -0.478059 -0.475583 -0.468361 -0.458638 -0.451364 -0.443346 -0.438569 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13281 0.85873 0.99835 0.92582 1.06924 1.22594 0.97439 0.36331 0.38603 0.22443 1.13281 0.85873 0.99835 0.92581 1.06910 1.22606 0.97440 0.36322 0.38611 0.22443 1.13281 0.85872 0.99852 0.92591 1.26497 1.03063 0.97377 0.38755 0.35432 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0.081527 0.270508 0.477152 0.248260 -0.660099 0.299492 -0.497925 -0.371660 -0.453486 0.377298 -0.417751 -0.319552 -0.235770 0.269635 0.309370 0.272941 0.262896 0.299898 0.266370 0.254553 0.00000 -2.66202520e+00 -1.18861253e+00 -8.50200617e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7662 -3.0212 -0.0022 7.4100 -149.1097 -126.7381 -138.6914 21.3565 -0.0138 -0.0048 -10.9300 11.4416 -0.5116 21.3565 -0.0138 -0.0048 -174.3415 -81.4141 -0.0005 -14.6918 -68.7859 -0.0451 15.8939 5.0017 -0.0148 -0.0172 -4889.3102 -3943.2950 -307.0166 24.1422 -0.4249 294.2143 -0.1121 -0.0943 -0.0801 -1641.1646 -831.3718 -852.0080 -0.0660 -0.0623 27.9862 0 -1151.6465157 6.244E-9 4.766E-4 -8.1261895,8.5065709,-0.3803814,15.8780372,-0.0102231,-0.0035485 C01 [X(C14H7N3O6)] -2.6620252 -1.1886125 -0.0008502 @ -0.000803286 0.000301698 -0.000517423 -0.000807511 0.000300854 0.000516360 0.000692526 0.000259335 0.000440693 0.000693856 0.000257687 -0.000440497 0.000431524 -0.000663046 -0.000112299 0.000780348 0.000477516 -0.000113569 0.002330270 -0.000129784 -0.000000339 -0.001475089 -0.001234083 0.000002068 -0.000906493 0.000126501 0.000325981 0.000268499 0.000160237 0.000010990 -0.000484092 -0.000275212 0.000000297 -0.000211140 0.000153007 -0.000000149 -0.000314403 0.000141306 -0.000001035 -0.000182344 -0.000750218 0.000001888 0.000937064 -0.000303307 -0.000002517 -0.000545371 0.000067800 -0.000003468 -0.000704762 0.000596970 -0.000017559 0.000100793 -0.000504225 0.000007780 0.000318491 0.000291368 0.000002153 -0.000465098 0.000161091 -0.000086054 0.000015631 -0.000401581 -0.000017669 -0.000211803 0.000658682 0.000001362 0.000711748 0.000233088 -0.000001636 -0.000109914 -0.000010813 0.000000221 -0.000059973 0.000028166 0.000001095 -0.000249152 0.000031069 0.000001260 -0.000005822 0.000146283 -0.000000677 0.000006268 0.000053746 0.000002221 0.000170362 -0.000101187 -0.000000074 0.000078872 -0.000072950 0.000000597 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000154736 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H7N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1662999999998 0 1 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8063.inp" -scrdir="/scratch/" chk=000154736-Freq.chk nprocshared=4 mem=3GB #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 000154736 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.002361 0.000486 0.010093 0.002658 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.767673e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.5765703997 244 580 244 80 80 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 30 30 30 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290034 0.000000 8.171332 7.843993 0.000000 7.844149 8.171699 2.290018 0.000000 7.427848 7.428984 6.068793 6.068541 0.000000 7.973187 7.974204 4.144442 4.143722 2.284553 0.000000 1.287589 1.287586 7.356555 7.356815 7.037685 7.452418 0.000000 7.469026 7.469105 1.287857 1.287854 6.083236 4.246466 6.798633 0.000000 7.048629 7.049283 4.810465 4.810666 1.290671 1.288766 6.569964 4.793423 0.000000 4.547093 4.547374 3.692356 3.692544 4.829553 4.188398 3.844033 3.123262 3.804042 0.000000 5.069555 5.069555 3.316023 3.316151 6.171717 5.157889 4.349710 2.567816 5.043861 1.475059 0.000000 3.247579 3.247972 5.090915 5.091148 5.009232 5.013339 2.521008 4.568210 4.280555 1.450565 2.524615 0.000000 4.506439 4.506178 4.558384 4.558518 7.346626 6.547794 3.794707 3.834050 6.307375 2.518503 1.450385 2.884222 0.000000 2.373731 2.373727 5.921171 5.921409 6.423207 6.425574 1.490490 5.326049 5.723214 2.485618 2.859248 1.442668 2.437837 0.000000 3.202417 3.202047 5.733817 5.734017 7.431488 7.071336 2.458674 5.066707 6.572513 2.887339 2.507074 2.476343 1.441544 1.372426 0.000000 6.464711 6.464675 2.374861 2.374854 6.691550 5.214005 5.773632 1.491654 5.448896 2.598532 1.432397 3.882169 2.424251 4.284443 3.764029 0.000000 5.599146 5.599612 3.303585 3.303718 3.632415 2.759693 4.972404 2.941123 2.480443 1.428708 2.563551 2.451624 3.855721 3.768968 4.313464 3.129304 0.000000 3.407623 3.408351 5.916830 5.917078 4.154041 4.787744 2.883649 5.515555 3.764588 2.505824 3.842421 1.429508 4.313286 2.495331 3.767967 5.099152 2.828615 0.000000 5.557330 5.556897 4.998008 4.998073 8.653672 7.644619 4.918818 4.279738 7.552454 3.842440 2.513302 4.311401 1.428237 3.720774 2.461911 2.794448 5.072580 5.739770 0.000000 5.646936 5.647592 4.470752 4.470930 2.377298 2.383873 5.117037 4.257009 1.489834 2.453600 3.830014 2.790731 4.969495 4.233396 5.113700 4.525340 1.398664 2.404628 6.287366 0.000000 4.724501 4.725285 5.682654 5.682879 2.762123 3.655210 4.276144 5.411980 2.499231 2.895665 4.369671 2.458286 5.192866 3.774361 4.933251 5.378702 2.475270 1.393111 6.604628 1.416609 0.000000 7.228017 7.227824 3.135732 3.135627 8.085463 6.521900 6.558957 2.417372 6.833664 3.884393 2.501357 5.022112 2.819391 5.116858 4.259990 1.401996 4.530627 6.336248 2.424077 5.925405 6.734175 0.000000 6.840163 6.839800 4.435301 4.435260 8.984275 7.644679 6.201334 3.746463 7.786709 4.382352 2.909176 5.202685 2.459019 4.894498 3.753594 2.441205 5.353854 6.613751 1.396628 6.695985 7.271327 1.417005 0.000000 3.269617 3.268957 6.670924 6.671126 8.467604 8.165053 2.667495 6.003035 7.645723 3.981746 3.491293 3.468148 2.192661 2.150369 1.094414 4.616572 5.407701 4.645360 2.664096 6.176557 5.896140 4.861102 4.058868 0.000000 6.611194 6.611602 2.495353 2.495405 3.880647 2.332681 5.984505 2.224834 2.599041 2.226226 2.876633 3.472314 4.307552 4.698539 5.039238 2.911830 1.087818 3.911975 5.328091 2.112171 3.418864 4.266217 5.324030 6.123023 0.000000 2.871860 2.872722 6.971535 6.971796 4.811243 5.757743 2.497609 6.566001 4.645899 3.492166 4.711393 2.188082 4.929927 2.721864 4.092495 6.044144 3.922184 1.093576 6.322721 3.400210 2.150037 7.210144 7.335709 4.781550 5.005276 0.000000 5.534183 5.533595 6.068422 6.068499 9.523584 8.648866 4.965174 5.374454 8.474914 4.695173 3.491102 4.904470 2.176975 4.021248 2.652029 3.889167 6.009052 6.300422 1.094881 7.146406 7.307529 3.423446 2.166177 2.383141 6.352841 6.731768 0.000000 5.261775 5.262631 6.587409 6.587655 2.416518 3.975480 4.930235 6.385440 2.695803 3.986992 5.461399 3.463147 6.262216 4.676313 5.912357 6.445341 3.450379 2.183977 7.680210 2.176076 1.092042 7.811460 8.363319 6.824226 4.286318 2.514011 8.354594 0.000000 8.298712 8.298533 3.119210 3.118996 8.586488 6.810198 7.639131 2.563794 7.304826 4.758296 3.476633 5.995340 3.913212 6.185630 5.353979 2.161258 5.178725 7.253609 3.421077 6.572218 7.518565 1.094010 2.186510 5.938252 4.706355 8.175529 4.337348 8.572162 0.000000 7.695211 7.694766 5.217230 5.217154 10.052812 8.642320 7.091338 4.597365 8.841681 5.475743 4.002525 6.265901 3.455433 5.859749 4.633615 3.430733 6.427496 7.684531 2.172671 7.779780 8.363882 2.180005 1.093417 4.749636 6.340735 8.375130 2.512669 9.455802 2.519695 0.000000 C14H7N3O6 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 0 306.1662999999998 AuxInfo=1/0/N:23,19,22,21,18,15,17,13,20,12,10,16,14,11,9,8,7,5,6,3,4,1,2/E:(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:30O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s7s12;s13s14;s8s11;s10;s12;s13;s9s17;s18s20;s16;s19s22;s15;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2833396 0.2572857 0.1411610 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= 11628 NPrTT= 61929 LenC2= 10069 LenP2D= 32945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.60D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 238 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.91626517507 -1151.16346887901 -0.247203703938 -1151.58816731821 -0.424698439199 -1151.61259145243 -0.024424134225 -1151.63683555339 -0.024244100963 -1151.63887381444 -0.002038261045 -1151.64568286591 -0.006809051473 -1151.64640930475 -0.000726438838 -1151.64642223949 -0.000012934740 -1151.64642918106 -0.000006941576 -1151.64652518812 -0.000096007058 -1151.64651873865 0.000006449472 -1151.64652426904 -0.000005530389 -1151.64652737444 -0.000003105399 -1151.64652864512 -0.000001270677 -1151.64652865908 -0.000000013961 -1151.64652866519 -0.000000006112 -1151.64652866543 -0.000000000238 -1151.64652866547 -0.000000000045 -1151.64652866548 -0.000000000012 -1151.64652866553 -0.000000000044 -1151.64652867 21 1.146690054368e+03 -6.336219446095e+03 2.215306292663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200542 IEndB= 200542 NGot= 402653184 MDV= 402529063 LenX= 402529063 LenY= 402469086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.41D-14 1.08D-09 XBig12= 1.01D+03 1.49D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.41D-14 1.08D-09 XBig12= 8.81D+02 9.02D+00. 90 vectors produced by pass 2 Test12= 1.41D-14 1.08D-09 XBig12= 3.65D+00 4.47D-01. 90 vectors produced by pass 3 Test12= 1.41D-14 1.08D-09 XBig12= 6.27D-03 9.11D-03. 89 vectors produced by pass 4 Test12= 1.41D-14 1.08D-09 XBig12= 2.49D-06 2.29D-04. 33 vectors produced by pass 5 Test12= 1.41D-14 1.08D-09 XBig12= 3.39D-10 1.87D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.08D-09 XBig12= 2.82D-14 1.78D-08. 2 vectors produced by pass 7 Test12= 1.41D-14 1.08D-09 XBig12= 1.93D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 487 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.295 -27.227 284.494 -0.018 0.005 103.797 558.029 -61.911 672.734 -0.080 0.010 311.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3731.800S Fri Sep 1 02:13:27 2017 -18.83994 -18.83994 -18.83768 -18.83767 -18.81540 -18.81522 -14.24486 -14.24260 -14.22569 -10.00863 -10.00856 -9.99853 -9.99069 -9.98666 -9.98585 -9.97981 -9.97220 -9.96728 -9.96346 -9.96069 -9.96065 -9.96022 -9.96022 -1.14693 -1.14538 -1.12496 -0.99237 -0.99043 -0.97061 -0.87205 -0.84234 -0.82289 -0.77940 -0.77050 -0.75466 -0.72703 -0.68547 -0.67913 -0.66741 -0.62588 -0.59456 -0.58656 -0.56864 -0.54202 -0.53010 -0.52027 -0.51458 -0.50763 -0.49835 -0.48370 -0.48352 -0.47806 -0.47558 -0.46836 -0.45864 -0.45137 -0.44335 -0.43857 -0.43249 -0.42575 -0.41789 -0.39026 -0.38062 -0.37818 -0.37211 -0.35577 -0.34850 -0.31546 -0.30872 -0.30509 -0.29942 -0.28490 -0.28296 -0.28184 -0.27828 -0.27411 -0.27064 -0.25693 -0.25306 -0.24664 -0.16390 -0.16230 -0.15774 -0.12068 -0.12022 -0.07652 -0.06043 -0.02259 0.02077 0.02448 0.03581 0.03829 0.06728 0.07547 0.08571 0.09210 0.09292 0.10206 0.11182 0.11633 0.12221 0.13676 0.13850 0.15370 0.16220 0.16572 0.17560 0.18454 0.19518 0.19854 0.20018 0.20198 0.20307 0.21206 0.21452 0.23749 0.23893 0.25854 0.25910 0.26852 0.27626 0.27835 0.28204 0.28493 0.28568 0.30049 0.30720 0.30942 0.31875 0.32423 0.32955 0.32960 0.33686 0.33776 0.34498 0.35183 0.36078 0.37457 0.37544 0.38016 0.38923 0.39770 0.41771 0.42308 0.42807 0.44079 0.44346 0.45099 0.46782 0.48559 0.48966 0.49361 0.50494 0.51185 0.52764 0.53044 0.53958 0.54133 0.55170 0.55254 0.56447 0.57341 0.58393 0.58401 0.59289 0.59405 0.61342 0.62777 0.64223 0.64626 0.65742 0.66185 0.67526 0.67811 0.68840 0.70363 0.70898 0.71239 0.72885 0.73596 0.74391 0.76041 0.76835 0.77292 0.77747 0.80711 0.82003 0.83316 0.86215 0.88362 0.89219 0.90758 0.92325 0.93797 0.95380 0.97232 0.98102 1.00365 1.01387 1.07335 1.11304 1.11409 1.13383 1.14188 1.15475 1.20185 1.20542 1.23389 1.25047 1.29906 1.35130 1.37979 1.39742 1.43206 1.47379 1.54845 1.63625 1.64673 1.65761 1.67461 1.75213 22.18141 22.41560 22.45588 22.52398 22.53464 22.56430 22.58606 22.63166 22.64736 22.67509 22.70912 22.72926 22.73419 22.76055 31.29131 31.30676 31.33284 41.43450 41.45919 41.47068 41.48167 41.48598 41.54597 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 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H -0.159053 -0.159043 -0.148816 -0.148796 -0.194974 -0.185808 -0.034114 -0.065423 0.023877 0.338628 0.081093 0.270751 0.477031 0.248238 -0.660073 0.299410 -0.497676 -0.371773 -0.453445 0.377253 -0.417768 -0.319419 -0.235693 0.269622 0.309277 0.272957 0.262888 0.299926 0.266370 0.254553 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 21 22 23 O O O O O O N N N C C C C C C C C C C C C C C -0.159053 -0.159043 -0.148816 -0.148796 -0.194974 -0.185808 -0.034114 -0.065423 0.023877 0.338628 0.081093 0.270751 0.477031 0.248238 -0.390451 0.299410 -0.188399 -0.098816 -0.190557 0.377253 -0.117842 -0.053048 0.018860 0.00000 -2.40907290e+00 1.64221217e+00 8.49332548e-04 2.61295171e+02 -2.72266869e+01 2.84493985e+02 -1.82883477e-02 5.01996982e-03 1.03796996e+02 -66.3345 -33.9835 -0.0006 -0.0001 0.0007 2.7961 6.2230 8.3825 35.5184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.3304 -33.9442 35.4785 50.3486 66.4279 92.6076 106.7051 124.6918 127.1423 162.3845 175.4692 230.2675 256.6370 264.7606 300.0855 316.6290 338.0174 360.4173 396.4533 425.4534 456.5516 461.4621 490.4631 537.1114 555.1604 566.6870 607.0335 626.4688 637.1345 637.4607 681.1766 682.1246 691.4696 713.0119 727.1784 729.3215 746.7181 774.0835 785.4557 812.6566 837.4888 846.6789 895.6263 906.3104 930.1878 934.1644 980.4696 987.5412 988.6531 1016.9482 1093.9403 1105.3123 1135.8751 1165.5129 1193.3019 1207.5008 1208.0904 1231.1880 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