Gaussian 09 GINC-KIMIK2035 CBGUSER 000247715 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.16349999999983 0 1 AuxInfo=1/0/N:12,13,14,15,21,18,19,9,10,20,16,17,11,6,5,8,7,3,4,1,2/E:(1,2,3,4)(8,9)(18,19)(20,21)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s9;s10;s10;s6;s7s16;s16;s17;s8s19;s18s20;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5061.inp" -scrdir="/scratch/" chk=000247715.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 000247715 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 7 7 8 8 6 11 16 36 17 20 11 12 13 22 11 14 15 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 21 37 20 38 21 39 1.2163 1.2365 1.2209 1.2205 1.3873 1.3041 1.3742 1.0547 1.4513 1.4666 1.5314 1.5312 1.5312 1.1222 1.5255 1.5304 1.5304 1.126 1.0959 1.0955 1.0984 1.0984 1.0959 1.0955 1.0977 1.0966 1.0967 1.0977 1.0966 1.0967 1.4382 1.4382 1.4134 1.367 1.0962 1.386 1.1059 1.4285 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 5 5 16 1 1 2 3 3 4 11 11 11 12 12 13 11 11 11 14 14 15 5 5 9 9 9 9 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 10 10 10 33 33 34 6 6 17 7 7 16 16 16 21 17 17 20 8 8 19 18 18 20 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 16 36 36 2 17 17 4 20 20 12 13 22 13 22 22 14 15 23 15 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 16 19 19 21 37 37 20 38 38 19 21 21 20 39 39 120.3288 118.8251 121.0175 120.1574 123.1441 118.823 118.0329 124.8521 117.5285 117.6194 110.3419 110.3379 107.8607 111.7668 108.2012 108.2027 110.0542 110.047 109.7719 112.2084 107.332 107.3356 115.8817 126.6983 117.42 111.1369 111.6811 111.5795 107.7222 107.2229 107.2695 111.5788 111.1373 111.6822 107.2232 107.2687 107.7219 110.884 112.318 111.6229 106.989 107.2826 107.4786 110.8846 112.3191 111.623 106.9881 107.2824 107.4778 120.0485 121.7986 118.153 123.3325 117.0075 119.66 121.2409 118.0738 120.6852 120.3998 119.219 120.3812 120.3319 119.1127 120.5553 119.9909 121.5945 118.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 5 5 36 36 1 1 2 2 3 3 4 4 12 12 13 13 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 14 14 15 15 23 23 11 11 11 15 15 15 23 23 23 11 11 11 14 14 14 23 23 23 6 6 18 18 6 6 17 17 7 7 16 16 16 16 37 37 17 17 38 38 8 8 19 19 5 5 5 5 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 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 11 11 16 16 16 16 17 17 17 17 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 16 36 9 10 17 18 17 18 16 19 16 19 19 21 19 21 5 10 5 10 5 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 9 5 9 5 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 19 7 19 21 37 21 37 20 38 20 38 20 39 20 39 8 21 8 21 18 39 18 39 179.9971 0.002 179.9967 0.0019 -179.9929 0.0103 0.0022 -179.9946 179.9819 -0.0161 -0.0182 179.9838 -179.9915 0.0089 0.0096 -179.99 61.9928 -118.0119 -62.0085 117.9868 179.9923 -0.0124 176.907 56.5818 -63.4705 -59.92 179.7548 59.7025 59.1168 -61.2084 178.7393 63.4895 -176.8878 -56.562 -59.6857 59.9369 -179.7372 -178.7216 -59.099 61.2269 -117.9582 62.0471 117.8803 -62.1144 -0.039 179.9663 175.4822 -64.8692 55.9255 -61.6167 58.0319 178.8266 56.0652 175.7138 -63.4915 -175.5398 64.8116 -55.9829 61.5551 -58.0935 -178.888 -56.1247 -175.7733 63.4322 0.0096 -179.9924 -179.9935 0.0045 179.9933 -0.0055 -0.0036 179.9977 179.9952 -0.0043 -0.0029 179.9976 0.0009 -179.9984 179.9996 0.0004 -179.9994 0.0001 0.0001 179.9997 -179.9996 -0.0003 0.0009 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11177 LenP2D= 35430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00344 0.00356 0.00359 0.00364 0.00433 0.00794 0.00810 0.01035 0.01463 0.01521 0.01609 0.01679 0.01766 0.01838 0.01920 0.02035 0.02057 0.02084 0.02128 0.02242 0.02961 0.03913 0.04107 0.04750 0.05056 0.05420 0.05425 0.05508 0.05513 0.05520 0.05640 0.05641 0.05653 0.05655 0.05670 0.09603 0.09772 0.13288 0.15626 0.15835 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16040 0.16172 0.16757 0.16809 0.17786 0.18144 0.19386 0.21856 0.22291 0.22762 0.24458 0.24746 0.24979 0.25000 0.25001 0.25007 0.25092 0.25910 0.28274 0.29178 0.29321 0.29387 0.29454 0.29809 0.30182 0.31137 0.31536 0.33128 0.33765 0.33859 0.33867 0.33910 0.33940 0.34015 0.34047 0.34059 0.34108 0.34120 0.34138 0.34171 0.34188 0.34232 0.36237 0.36388 0.38498 0.39246 0.40097 0.41372 0.42740 0.46800 0.49072 0.49806 0.50544 0.62581 0.71103 0.83280 0.94850 0.95054 0.97241 RFO step: Lambda=-4.64571013D-07. 1 2 3 0.00198472 0.00000220 0.00000000 0.00000126 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.43279 2.49074 2.44749 2.44343 2.63714 2.49600 2.59527 1.96436 2.75912 2.78173 2.90018 2.93386 2.93328 2.09111 2.89345 2.93809 2.93853 2.09256 2.08867 2.08874 2.08585 2.08565 2.08848 2.08869 2.08790 2.08740 2.08718 2.08788 2.08766 2.08719 2.73607 2.71357 2.66905 2.62784 2.06182 2.64332 2.06520 2.69352 2.06568 2.07585 2.08941 2.18473 2.00903 2.12693 2.08724 2.06902 2.16538 2.05286 2.06495 1.93797 1.93957 1.87778 1.93678 1.88427 1.88481 1.93519 1.93361 1.93008 1.94090 1.86099 1.86042 1.99686 2.21367 2.07266 1.92476 1.94761 1.92241 1.88674 1.89522 1.88570 1.92233 1.92448 1.94718 1.89562 1.88575 1.88712 1.91366 1.94639 1.94624 1.88036 1.88611 1.88888 1.91346 1.94714 1.94595 1.88024 1.88611 1.88871 2.12217 2.11040 2.05062 2.13255 2.03705 2.11359 2.11683 2.04473 2.12163 2.07910 2.09372 2.11036 2.08028 2.08471 2.11820 2.08802 2.12027 2.07490 -3.13797 0.00665 -3.13780 0.00292 -3.13641 0.00542 0.00245 -3.13890 3.13931 -0.00176 -0.00259 3.13953 3.14014 -0.00122 -0.00157 3.14026 1.09139 -2.04941 -1.07343 2.06896 -3.13339 0.00900 3.11834 1.02108 -1.07329 -0.99844 -3.09570 1.09311 1.06388 -1.03338 -3.12775 1.06416 -3.12720 -1.02994 -1.10133 0.99049 3.08775 3.11986 -1.07150 1.02576 -2.06369 1.07700 2.05567 -1.08683 -0.00316 3.13753 3.12007 -1.08200 1.03187 -1.00346 1.07766 -3.09166 1.01800 3.09912 -1.07020 -3.11652 1.08535 -1.02863 1.00611 -1.07521 3.09400 -1.01570 -3.09702 1.07219 0.00159 -3.14055 -3.14023 0.00081 3.14053 -0.00070 -0.00083 3.14112 3.14079 -0.00041 -0.00028 -3.14148 0.00032 -3.14124 3.14154 -0.00002 3.14157 -0.00026 -0.00042 3.14094 -3.14159 -0.00003 0.00024 -3.14138 -0.00014 0.00041 -0.00003 -0.00005 -0.00004 -0.00002 0.00006 0.00005 -0.00002 0.00013 0.00004 -0.00003 -0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00007 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00009 0.00002 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-0.00006 0.00022 0.00015 0.00004 -0.00019 -0.00001 -0.00010 -0.00002 0.00003 0.00009 0.00003 -0.00002 0.00000 -0.00007 0.00004 0.00005 -0.00001 -0.00006 0.00009 0.00000 -0.00007 0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00013 -0.00008 -0.00005 0.00009 -0.00012 0.00003 0.00006 -0.00016 0.00010 -0.00003 -0.00013 0.00016 -0.00012 -0.00006 0.00018 -0.00019 0.00012 0.00007 -0.00061 0.00022 -0.00123 0.00084 -0.00019 -0.00053 -0.00094 -0.00127 -0.00124 -0.00163 -0.00090 -0.00129 0.00006 -0.00005 -0.00005 -0.00017 0.00319 0.00130 0.00315 0.00126 0.00312 0.00122 -0.00184 -0.00180 -0.00175 -0.00185 -0.00182 -0.00177 -0.00169 -0.00166 -0.00161 0.00071 0.00076 0.00070 0.00076 0.00080 0.00075 0.00063 0.00068 0.00063 0.00019 0.00235 0.00017 0.00232 0.00012 0.00227 -0.00119 -0.00125 -0.00117 -0.00147 -0.00153 -0.00145 -0.00113 -0.00119 -0.00112 0.00111 0.00117 0.00119 0.00119 0.00126 0.00128 0.00103 0.00109 0.00111 -0.00116 -0.00075 -0.00083 -0.00042 0.00061 0.00041 0.00029 0.00009 0.00069 0.00040 0.00030 0.00001 -0.00003 -0.00012 0.00018 0.00009 -0.00014 -0.00003 0.00015 0.00026 0.00001 0.00009 -0.00011 -0.00002 2.43266 2.49136 2.44751 2.44342 2.63707 2.49601 2.59540 1.96439 2.75919 2.78228 2.90037 2.93376 2.93313 2.09113 2.89366 2.93795 2.93847 2.09244 2.08878 2.08878 2.08592 2.08574 2.08858 2.08875 2.08797 2.08751 2.08727 2.08795 2.08780 2.08728 2.73609 2.71357 2.66884 2.62793 2.06183 2.64318 2.06531 2.69343 2.06572 2.07567 2.08934 2.18497 2.00887 2.12726 2.08731 2.06862 2.16575 2.05263 2.06480 1.93790 1.93955 1.87768 1.93686 1.88430 1.88489 1.93519 1.93327 1.93006 1.94110 1.86094 1.86064 1.99701 2.21371 2.07247 1.92475 1.94751 1.92238 1.88677 1.89531 1.88573 1.92231 1.92449 1.94711 1.89566 1.88581 1.88711 1.91360 1.94648 1.94624 1.88029 1.88612 1.88889 1.91350 1.94711 1.94597 1.88019 1.88615 1.88870 2.12230 2.11032 2.05057 2.13264 2.03692 2.11362 2.11690 2.04456 2.12173 2.07907 2.09359 2.11052 2.08016 2.08465 2.11838 2.08783 2.12039 2.07497 -3.13857 0.00687 -3.13903 0.00376 -3.13661 0.00489 0.00151 -3.14018 3.13807 -0.00339 -0.00348 3.13824 3.14020 -0.00127 -0.00162 3.14009 1.09458 -2.04811 -1.07028 2.07022 -3.13027 0.01023 3.11650 1.01928 -1.07504 -1.00030 -3.09752 1.09135 1.06218 -1.03504 -3.12936 1.06487 -3.12644 -1.02923 -1.10058 0.99130 3.08850 3.12049 -1.07082 1.02639 -2.06349 1.07935 2.05584 -1.08451 -0.00304 3.13980 3.11888 -1.08324 1.03071 -1.00493 1.07613 -3.09311 1.01686 3.09792 -1.07132 -3.11541 1.08652 -1.02744 1.00731 -1.07395 3.09528 -1.01467 -3.09593 1.07330 0.00043 -3.14130 -3.14107 0.00039 3.14114 -0.00029 -0.00055 3.14121 3.14148 -0.00001 0.00002 -3.14147 0.00030 -3.14135 -3.14146 0.00007 3.14143 -0.00029 -0.00027 3.14120 -3.14158 0.00006 0.00013 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000039 0.009709 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.342353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 7 7 8 8 6 11 16 36 17 20 11 12 13 22 11 14 15 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 21 37 20 38 21 39 1.2874 1.318 1.2952 1.293 1.3955 1.3208 1.3734 1.0395 1.4601 1.472 1.5347 1.5525 1.5522 1.1066 1.5311 1.5548 1.555 1.1073 1.1053 1.1053 1.1038 1.1037 1.1052 1.1053 1.1049 1.1046 1.1045 1.1049 1.1047 1.1045 1.4479 1.436 1.4124 1.3906 1.0911 1.3988 1.0929 1.4253 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0004|-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|-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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 5 5 16 1 1 2 3 3 4 11 11 11 12 12 13 11 11 11 14 14 15 5 5 9 9 9 9 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 10 10 10 33 33 34 6 6 17 7 7 16 16 16 21 17 17 20 8 8 19 18 18 20 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 16 36 36 2 17 17 4 20 20 12 13 22 13 22 22 14 15 23 15 23 23 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 16 19 19 21 37 37 20 38 38 19 21 21 20 39 39 118.9375 119.7146 125.176 115.1092 121.8641 119.59 118.5459 124.0673 117.62 118.3128 111.0377 111.1291 107.5886 110.9693 107.9609 107.9918 110.878 110.7874 110.5854 111.2054 106.627 106.594 114.4117 126.8339 118.7544 110.2808 111.5901 110.1458 108.1023 108.5881 108.0427 110.1413 110.2648 111.565 108.611 108.0458 108.124 109.6444 111.5201 111.5113 107.7365 108.066 108.2249 109.6329 111.5632 111.4948 107.73 108.0664 108.2152 121.5912 120.9168 117.492 122.186 116.7142 121.0998 121.2857 117.1541 121.5602 119.1237 119.9616 120.9147 119.191 119.4448 121.3641 119.6347 121.4826 118.8828 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 11 11 6 6 5 5 36 36 1 1 2 2 3 3 4 4 12 12 13 13 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 14 14 15 15 23 23 11 11 11 15 15 15 23 23 23 11 11 11 14 14 14 23 23 23 6 6 18 18 6 6 17 17 7 7 16 16 16 16 37 37 17 17 38 38 8 8 19 5 5 5 5 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 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 11 11 16 16 16 16 17 17 17 17 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 16 36 9 10 17 18 17 18 16 19 16 19 19 21 19 21 5 10 5 10 5 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 9 5 9 5 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 19 7 19 21 37 21 37 20 38 20 38 20 39 20 39 8 21 8 21 18 39 18 -179.7922 0.3809 -179.7828 0.1673 -179.7032 0.3103 0.1406 -179.8459 179.8692 -0.1007 -0.1482 179.8819 179.9168 -0.0697 -0.0901 179.9234 62.532 -117.4223 -61.5028 118.5428 -179.5298 0.5158 178.6676 58.5036 -61.495 -57.2066 -177.3707 62.6308 60.9556 -59.2085 -179.207 60.972 -179.1752 -59.011 -63.1017 56.7511 176.9152 178.7548 -61.3924 58.7718 -118.2405 61.7075 117.7811 -62.2708 -0.1808 179.7673 178.7668 -61.9938 59.122 -57.4939 61.7455 -177.1388 58.3269 177.5663 -61.318 -178.5632 62.1859 -58.9359 57.646 -61.6049 177.2733 -58.1951 -177.446 61.4322 0.0909 -179.9404 -179.9222 0.0465 179.9394 -0.0401 -0.0476 179.9729 179.9542 -0.0234 -0.0161 -179.9937 0.0185 -179.9796 -180.0029 -0.001 179.9988 -0.015 -0.0239 179.9624 -179.9998 -0.0016 0.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 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2.802954 2.444297 3.826328 3.774807 4.964135 5.184164 4.123749 5.070714 5.047602 6.189107 6.176075 1.435959 2.465319 0.000000 2.734383 3.643966 3.633044 2.768738 4.885017 3.748670 2.445554 2.476276 7.282333 6.564295 6.058843 7.540827 7.532516 7.535641 7.528325 2.490737 1.412402 2.841018 0.000000 4.133118 4.809970 2.368970 2.375750 5.052116 4.214464 3.733819 1.472027 7.346632 7.128266 6.339121 7.444251 7.426600 8.113904 8.102150 2.841107 2.423747 2.434236 1.398782 0.000000 5.017989 5.082108 2.774730 3.663864 4.193544 3.715070 4.287054 2.502263 6.311657 6.542676 5.514336 6.315428 6.290290 7.530195 7.515853 2.463667 2.828101 1.390591 2.462439 1.425348 0.000000 8.497514 6.387021 10.117102 10.679723 3.305860 4.482486 7.235352 9.752733 1.106567 2.621498 2.146204 2.166653 2.166789 2.833205 2.832721 5.684459 6.943355 5.995815 8.171021 8.338795 7.361863 0.000000 5.229796 2.962037 8.843910 8.616674 2.712403 2.500044 4.105427 8.052192 3.569793 1.107333 2.182403 4.525269 4.535573 2.151455 2.151216 3.803528 4.444501 4.933808 5.854401 6.591738 6.212624 3.704067 0.000000 9.490074 7.663697 9.701815 10.700115 3.996719 5.333570 8.218299 9.613940 2.195809 4.587951 3.504149 1.105276 2.784543 4.557043 5.234828 6.165835 7.560417 5.960537 8.540919 8.350983 7.145721 2.511456 5.501281 0.000000 8.328699 6.471991 9.310876 10.001170 3.337558 4.432672 7.098228 9.036647 2.212455 3.631101 2.805504 1.105316 3.529481 3.279533 4.696743 5.359726 6.618489 5.455417 7.689270 7.710599 6.695228 2.519702 4.398210 1.789565 0.000000 8.015167 6.409260 7.961215 8.934391 2.721931 3.957857 6.767220 7.850457 2.192966 4.176660 2.806642 1.103783 2.825719 4.444397 5.160151 4.568978 5.962585 4.254358 6.846661 6.602216 5.406823 3.087712 4.814937 1.793807 1.787683 0.000000 8.019521 6.417204 7.928478 8.912746 2.708807 3.949716 6.769303 7.824038 2.192557 4.181237 2.803753 2.829417 1.103680 5.158322 4.459598 4.553191 5.953662 4.222518 6.832355 6.577883 5.373634 3.087596 4.819407 3.163432 3.851377 2.649069 0.000000 9.497259 7.674784 9.672154 10.681414 3.988705 5.329756 8.223350 9.590902 2.195256 4.597990 3.504779 2.780567 1.105175 5.237323 4.580966 6.155044 7.555103 5.936371 8.530219 8.330871 7.118513 2.514259 5.511148 2.549066 3.793912 3.151774 1.793899 0.000000 8.352370 6.501372 9.275131 9.982670 3.331440 4.435007 7.117915 9.011037 2.211844 3.650641 2.810561 3.529153 1.105288 4.710123 3.309546 5.351533 6.620500 5.425763 7.682915 7.689028 6.661926 2.516702 4.419743 3.794718 4.391463 3.850278 1.787612 1.789707 0.000000 7.231532 5.016221 10.991529 10.807877 4.516635 4.705268 6.231199 10.239342 4.184702 2.189303 3.495169 4.857036 5.499549 1.104871 2.785067 6.014834 6.676587 7.020381 8.067761 8.787076 8.333002 3.723023 2.465855 5.598212 4.334715 5.549071 6.134479 6.165479 5.496474 0.000000 8.101076 5.888998 10.840881 11.030436 4.031855 4.731485 6.949173 10.276409 2.877035 2.213015 2.828465 3.378787 4.284984 1.104603 2.847780 6.047098 7.031307 6.735056 8.369830 8.824521 8.100986 2.244244 3.089390 3.948746 2.896622 4.263017 5.033910 4.748167 4.505255 1.784511 0.000000 6.780415 4.702619 9.796962 9.794694 3.569770 3.863102 5.693935 9.138436 3.507892 2.212820 2.805508 3.698761 5.000278 1.104491 3.534800 5.055696 5.853197 5.887499 7.159194 7.716793 7.166418 3.414026 2.513588 4.571406 2.989160 4.218880 5.429861 5.674536 5.327386 1.788159 1.789739 0.000000 7.233917 5.021602 10.975714 10.795249 4.512620 4.700311 6.231792 10.225499 4.188166 2.189349 3.494200 5.493274 4.877749 2.786158 1.104856 6.006577 6.670642 7.007697 8.059057 8.774578 8.318709 3.724014 2.464491 6.159747 5.479252 6.133657 5.564207 5.623592 4.366117 2.548295 3.167805 3.794076 0.000000 8.106307 5.896423 10.827843 11.021210 4.029947 4.729350 6.952758 10.265699 2.883299 2.213868 2.829204 4.285119 3.401807 2.847416 1.104740 6.041829 7.028745 6.724637 8.364571 8.815132 8.089163 2.245083 3.089689 4.748938 4.497716 5.038473 4.281404 3.977393 2.925606 3.164812 2.684538 3.873069 1.784536 0.000000 6.789813 4.717262 9.768800 9.774262 3.561278 3.855059 5.699696 9.114710 3.511546 2.212820 2.802261 5.000559 3.721212 3.534676 1.104494 5.041452 5.845292 5.863102 7.146013 7.695214 7.139771 3.411477 2.513803 5.677972 5.317503 5.436045 4.237504 4.598142 3.022002 3.793858 3.872505 4.393797 1.788154 1.789743 0.000000 3.760364 1.764382 7.042019 6.753988 2.167810 1.039496 2.506449 6.202600 4.167479 2.630431 2.651203 4.864847 4.871517 3.686298 3.687570 2.044079 2.589459 3.352125 3.995105 4.751063 4.506387 4.737189 1.863897 5.936846 4.869854 4.721626 4.722821 5.941583 4.887101 4.173756 4.580043 3.600731 4.173263 4.582315 3.603165 0.000000 5.805430 4.946350 4.842485 5.788321 2.418510 2.647667 4.701262 4.669959 4.221200 4.962806 3.675174 4.227455 4.195115 5.927834 5.912747 2.163904 3.443500 1.091070 3.931766 3.436962 2.170805 5.303842 4.950954 5.028484 4.751101 3.351714 3.307365 4.996149 4.708403 6.861897 6.308830 5.679275 6.848020 6.296270 5.650967 3.675111 0.000000 2.377369 3.952165 3.985088 2.449970 5.859589 4.634006 2.638867 2.700639 8.262766 7.325087 6.972111 8.553473 8.548724 8.260039 8.254696 3.479060 2.175080 3.933872 1.092856 2.172940 3.456007 9.107470 6.513351 9.573691 8.645065 7.890171 7.879724 9.566371 8.644649 8.689487 9.158978 7.871817 8.682376 9.155408 7.862494 4.700797 5.024612 0.000000 6.075365 6.161932 2.425904 3.980983 4.855111 4.612494 5.378907 2.696594 6.744437 7.324832 6.157894 6.608730 6.576597 8.285972 8.269169 3.462878 3.920660 2.171707 3.437851 2.175236 1.093110 7.833272 7.105389 7.318673 7.071361 5.612832 5.572110 7.283918 7.026918 9.154416 8.758639 7.916397 9.138035 8.744268 7.885200 5.480964 2.532516 4.340138 0.000000 0.5102975 0.1491783 0.1216547 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= 236 236 236 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11151 LenP2D= 35245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1023.95408512196 -1024.17938378761 -0.225298665649 -1024.39705405707 -0.217670269456 -1020.37264871471 4.024405342358 -1023.94535076830 -3.572702053588 -1024.55269093292 -0.607340164620 -1024.58225181446 -0.029560881548 -1024.58522548001 -0.002973665542 -1024.59527936561 -0.010053885604 -1024.59610217340 -0.000822807794 -1024.59614232487 -0.000040151469 -1024.59614625454 -0.000003929664 -1024.59601868842 0.000127566117 -1024.59601759457 0.000001093852 -1024.59601904281 -0.000001448241 -1024.59601905702 -0.000000014214 -1024.59601923283 -0.000000175801 -1024.59601924622 -0.000000013397 -1024.59601924719 -0.000000000970 -1024.59601924750 -0.000000000306 -1024.59601924751 -0.000000000013 -1024.59601924754 -0.000000000032 -1024.59601925 22 1.021222670731e+03 -5.752468552524e+03 2.026298125872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55244251e+00 -4.40345069e-01 -1.46230328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.079452215 0.058620501 -0.010741608 0.089398133 0.029044792 -0.015179934 -0.013375258 -0.093704594 0.027895799 -0.069842511 0.068020962 -0.014145456 -0.009126872 -0.013275173 0.004507817 0.014291701 0.007439396 -0.003244359 -0.007417385 -0.067204465 0.019854655 0.065872398 0.022945692 -0.011643661 0.004691047 0.007684283 -0.002553641 -0.016216386 0.003609424 0.000157650 0.011010035 0.005737646 -0.002467541 -0.000966354 -0.006638802 -0.003496655 -0.000229771 -0.003828372 0.006624354 0.002526982 0.002015393 -0.008592333 0.003587789 0.006114535 0.005785101 0.003830799 0.009186889 -0.002928082 -0.010242172 -0.022070464 0.007117609 0.024277719 0.003363514 -0.002828002 -0.008342173 0.016656679 -0.004144818 0.018393756 -0.007037755 0.000615842 -0.023942060 -0.007328120 0.003962085 -0.008723712 -0.003437723 0.001656205 0.009103662 -0.004535014 0.000612383 0.005513045 -0.003780649 0.001199230 0.000688028 0.002091023 -0.006192406 -0.004176032 0.000434545 0.001984447 -0.004432881 -0.000475045 -0.001339786 0.005424285 -0.004066815 0.000194718 0.001478569 0.005024451 0.003949036 0.001214367 0.005059145 -0.000452127 0.004024579 -0.003207408 0.001623759 -0.003524119 -0.001949451 -0.003729861 0.001071220 0.004501446 -0.002459277 0.003969286 -0.003784149 -0.000200509 -0.002898190 0.000448651 0.004670659 -0.013434555 -0.013675641 0.004963104 -0.000790917 0.004233342 -0.001143018 0.005733212 -0.005206579 0.001040259 0.001032951 0.002973911 -0.000931638 0.093704594 0.021388965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.62677306636 -1024.62679804833 -0.000024981971 -1024.62678193393 0.000016114394 -1024.62679892657 -0.000016992642 -1024.62680072210 -0.000001795524 -1024.62680080451 -0.000000082410 -1024.62680081972 -0.000000015214 -1024.62680082548 -0.000000005762 -1024.62680082635 -0.000000000868 -1024.62680082640 -0.000000000047 -1024.62680082637 0.000000000029 -1024.62680083 11 1.019973132609e+03 -5.713559901040e+03 2.007737619992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 V V V V -18.813512 -18.812382 -18.798758 -18.798411 -14.224516 -14.210785 -14.089056 -14.058334 -10.009743 -9.998065 -9.984060 -9.972121 -9.959638 -9.954600 -9.944694 -9.944558 -9.931814 -9.912628 -9.912570 -9.900379 -9.900195 -1.119104 -1.107464 -0.971217 -0.958955 -0.952065 -0.854937 -0.817920 -0.775771 -0.752128 -0.736099 -0.724244 -0.672699 -0.648570 -0.643508 -0.629773 -0.621971 -0.580748 -0.567916 -0.553997 -0.536643 -0.517467 -0.497081 -0.482482 -0.480151 -0.474328 -0.468395 -0.466064 -0.445938 -0.432168 -0.425490 -0.422706 -0.421068 -0.415387 -0.401772 -0.399699 -0.393467 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13276 0.85881 0.99235 0.93352 1.06017 1.15534 1.07027 0.27759 0.33924 0.36944 1.13271 0.85890 0.98099 0.94251 0.90680 1.29481 1.09848 0.19723 0.44410 0.41464 1.13276 0.85883 0.99100 0.92907 1.35849 0.89669 1.03026 0.44813 0.20825 0.36020 1.13276 0.85882 0.99140 0.92977 1.11713 1.10558 1.06262 0.31776 0.31824 0.37413 1.15986 0.83008 0.89365 0.79664 0.90717 1.05853 0.91492 -0.02805 0.22130 0.28926 1.15917 0.83098 0.83027 0.75930 0.94065 1.01837 1.13120 0.12914 0.20910 0.41848 1.15964 0.83049 0.89052 0.65253 0.93709 0.99559 0.97883 0.05312 0.17745 0.30195 1.15965 0.83048 0.89318 0.64578 0.99647 0.94917 0.96654 0.16447 0.08312 0.29575 1.17432 0.81408 0.72525 0.60531 0.89403 0.86203 0.86571 0.14270 0.04645 0.02427 1.17430 0.81408 0.72002 0.62284 0.89658 0.86711 0.86101 0.13474 0.10476 0.03813 1.17450 0.81395 0.76965 0.41126 0.87194 0.90613 0.73662 -0.06616 -0.04179 0.18734 1.17426 0.81428 0.72578 0.70352 0.93102 0.87450 0.89470 0.23018 0.17279 0.18814 1.17426 0.81428 0.72577 0.70355 0.93273 0.91288 0.85487 0.23340 0.22621 0.13109 1.17426 0.81434 0.72569 0.69519 0.90736 0.92909 0.86534 0.20069 0.22429 0.14477 1.17426 0.81434 0.72570 0.69512 0.89704 0.91275 0.89180 0.18558 0.20675 0.17725 1.17439 0.81398 0.77155 0.31637 0.85277 0.92998 0.79102 -0.04465 -0.05694 0.15497 1.17427 0.81398 0.75482 0.36744 0.93667 0.78114 0.88504 -0.13890 -0.04918 0.21594 1.17432 0.81409 0.75107 0.55354 0.95141 0.89421 0.78901 0.06272 0.08244 0.22027 1.17436 0.81397 0.75576 0.61384 0.94390 0.93497 0.74251 0.16573 0.16784 0.18568 1.17433 0.81401 0.76332 0.36222 0.79524 0.93025 0.86782 -0.09563 -0.24769 0.19042 1.17441 0.81400 0.75772 0.57556 0.91678 0.94490 0.74423 0.09172 0.14413 0.20464 0.51838 0.28104 0.52096 0.24610 0.51083 0.26806 0.51151 0.26719 0.50864 0.25894 0.50866 0.25891 0.51086 0.26832 0.51146 0.26772 0.50930 0.26057 0.51107 0.27322 0.51045 0.25906 0.50931 0.26048 0.51098 0.27346 0.51044 0.25900 0.46467 0.18869 0.50706 0.19763 0.49641 0.16832 0.50522 0.20303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.189498 -0.271175 -0.213676 -0.208219 -0.043348 -0.426645 0.022784 0.015389 -0.154152 -0.233581 0.236576 -0.709195 -0.709051 -0.681021 -0.680591 0.296560 0.258779 -0.293080 -0.498558 0.445703 -0.368079 0.200577 0.232939 0.221112 0.221306 0.232425 0.232430 0.220821 0.220827 0.230133 0.215718 0.230493 0.230210 0.215562 0.230560 0.346636 0.295313 0.335265 0.291751 0.00000 3.79699878e+00 -5.54971586e-01 -1.21773700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6510 -1.4106 -0.3095 9.7585 -143.1054 -136.3732 -124.4886 -1.7428 1.7182 4.1754 -8.4497 -1.7174 10.1671 -1.7428 1.7182 4.1754 239.9557 -24.8525 10.7116 31.4168 52.6393 -32.4688 -17.0307 8.5550 16.9866 -19.8838 -9408.8091 -2307.2320 -661.4263 -337.8905 484.3448 -36.0607 297.8823 318.0417 254.7660 -1858.4074 -1508.7560 -484.8744 144.7876 112.3197 -18.1466 0 -1024.6268008 6.272E-9 7.793E-5 -6.2821348,-1.2768696,7.5590044,-1.2957504,1.2774122,3.1043358 C01 [X(C13H18N4O4)] 3.7969988 -0.5549716 -0.1217737 @ 0.000094420 -0.000114935 0.000001217 0.000414625 0.000048605 -0.000044116 0.000051696 0.000014479 -0.000015050 0.000064201 -0.000004043 -0.000011649 -0.000039108 0.000007950 0.000027677 0.000116908 -0.000010775 0.000009806 -0.000542161 0.000059126 0.000070747 -0.000242763 -0.000030592 0.000044980 0.000041675 -0.000048083 0.000054470 0.000055645 0.000076585 -0.000045236 -0.000079525 -0.000026446 -0.000038424 -0.000007347 0.000028851 0.000010198 -0.000018264 0.000018929 -0.000039270 -0.000045429 -0.000009569 0.000036813 -0.000040468 -0.000030860 -0.000001782 -0.000044030 0.000003641 0.000004751 -0.000019119 -0.000057841 0.000001964 -0.000018618 0.000022258 -0.000003841 0.000026621 -0.000048639 0.000001741 0.000236660 0.000075198 -0.000043900 -0.000070783 -0.000019669 0.000010269 0.000020825 0.000005541 0.000005970 0.000000963 -0.000012671 -0.000009027 0.000020929 -0.000006988 0.000003978 -0.000005467 0.000007341 0.000006765 -0.000010360 -0.000005069 0.000007638 -0.000015105 -0.000006154 0.000003072 0.000013255 -0.000007589 0.000005223 0.000001311 0.000008134 -0.000000530 0.000003006 0.000006481 -0.000001628 0.000021431 -0.000001792 -0.000004097 -0.000004215 -0.000010017 -0.000007256 0.000006417 0.000009486 -0.000000987 0.000026313 -0.000011503 -0.000000117 -0.000003654 -0.000002950 0.000013481 -0.000004667 0.000039263 -0.000043241 0.000015601 0.000006079 -0.000001773 -0.000016555 0.000037916 -0.000011812 -0.000004861 -0.000009680 0.000002975 276.16349999999983 AuxInfo=1/0/N:12,13,14,15,21,18,19,9,10,20,16,17,11,6,5,8,7,3,4,1,2/E:(1,2,3,4)(8,9)(18,19)(20,21)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s9;s10;s10;s6;s7s16;s16;s17;s8s19;s18s20;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247715 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:12,13,14,15,21,18,19,9,10,20,16,17,11,6,5,8,7,3,4,1,2/E:(1,2,3,4)(8,9)(18,19)(20,21)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s9;s10;s10;s6;s7s16;s16;s17;s8s19;s18s20;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5787.inp" -scrdir="/scratch/" chk=000247715-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 000247715 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000616 0.000108 0.048770 0.014876 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.555031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.2223405563 246 576 246 78 78 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:12,13,14,15,21,18,19,9,10,20,16,17,11,6,5,8,7,3,4,1,2/E:(1,2,3,4)(8,9)(18,19)(20,21)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s9;s10;s10;s6;s7s16;s16;s17;s8s19;s18s20;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277299 0.000000 6.276868 7.176415 0.000000 4.800911 6.318042 2.285925 0.000000 5.626095 3.904742 6.967473 7.377862 0.000000 4.231099 2.602072 6.384551 6.407859 1.395515 0.000000 1.287375 1.318042 6.062407 5.032027 4.341227 2.945776 0.000000 5.025344 6.106124 1.295155 1.293009 6.488415 5.686454 4.920548 0.000000 7.880282 5.904661 9.051544 9.706837 2.403222 3.711697 6.596729 8.736149 0.000000 6.241571 4.003056 9.269622 9.285957 2.552220 2.913980 5.060653 8.600285 2.638293 0.000000 6.394518 4.373871 8.288090 8.636581 1.320828 2.340036 5.119622 7.787724 1.534710 1.531148 0.000000 8.401497 6.578522 8.948012 9.792010 2.982821 4.276681 7.133384 8.756422 1.552532 3.700580 2.544873 0.000000 8.411201 6.591950 8.921779 9.776325 2.975142 4.274239 7.140866 8.736369 1.552222 3.710658 2.546010 2.558238 0.000000 7.071614 4.856222 10.233904 10.239603 3.599823 4.005234 5.958588 9.570835 3.168601 1.554769 2.541358 3.768008 4.566781 0.000000 7.076356 4.863963 10.218549 10.228258 3.595622 4.000953 5.961414 9.557835 3.172264 1.555002 2.540166 4.563137 3.788322 2.565997 0.000000 3.703766 2.861938 5.040952 5.060923 2.394487 1.373360 2.545622 4.313106 4.794219 4.287226 3.590191 5.147726 5.138411 5.325784 5.318128 0.000000 2.376007 2.389191 4.792438 4.180688 3.735241 2.462873 1.460061 3.769361 6.130134 5.183828 4.802835 6.515587 6.512454 6.169383 6.164949 1.447865 0.000000 4.840961 4.292575 4.164891 4.809137 2.802953 2.444296 3.826329 3.774807 4.964135 5.184164 4.123749 5.070713 5.047602 6.189106 6.176075 1.435960 2.465320 0.000000 2.734383 3.643967 3.633044 2.768738 4.885016 3.748670 2.445554 2.476276 7.282333 6.564296 6.058844 7.540826 7.532516 7.535641 7.528325 2.490736 1.412402 2.841019 0.000000 4.133119 4.809971 2.368969 2.375750 5.052116 4.214464 3.733820 1.472026 7.346632 7.128267 6.339122 7.444251 7.426600 8.113904 8.102151 2.841107 2.423747 2.434237 1.398783 0.000000 5.017990 5.082108 2.774730 3.663864 4.193543 3.715069 4.287054 2.502264 6.311656 6.542676 5.514335 6.315427 6.290290 7.530194 7.515852 2.463667 2.828101 1.390591 2.462439 1.425348 0.000000 8.497514 6.387020 10.117102 10.679723 3.305860 4.482486 7.235352 9.752732 1.106567 2.621498 2.146204 2.166654 2.166789 2.833205 2.832721 5.684459 6.943355 5.995815 8.171021 8.338795 7.361863 0.000000 5.229796 2.962037 8.843910 8.616675 2.712403 2.500045 4.105427 8.052192 3.569793 1.107334 2.182404 4.525269 4.535573 2.151455 2.151216 3.803528 4.444502 4.933808 5.854401 6.591739 6.212624 3.704067 0.000000 9.490074 7.663697 9.701815 10.700115 3.996719 5.333571 8.218300 9.613940 2.195810 4.587951 3.504149 1.105277 2.784543 4.557043 5.234828 6.165836 7.560417 5.960536 8.540920 8.350984 7.145721 2.511457 5.501281 0.000000 8.328699 6.471991 9.310875 10.001170 3.337558 4.432672 7.098228 9.036647 2.212455 3.631100 2.805504 1.105315 3.529480 3.279533 4.696743 5.359727 6.618489 5.455416 7.689270 7.710599 6.695227 2.519702 4.398210 1.789566 0.000000 8.015168 6.409260 7.961215 8.934391 2.721931 3.957858 6.767220 7.850456 2.192966 4.176661 2.806643 1.103783 2.825719 4.444397 5.160151 4.568979 5.962585 4.254358 6.846661 6.602217 5.406823 3.087712 4.814937 1.793807 1.787683 0.000000 8.019521 6.417204 7.928477 8.912746 2.708808 3.949716 6.769303 7.824037 2.192557 4.181238 2.803753 2.829417 1.103680 5.158322 4.459598 4.553191 5.953662 4.222518 6.832355 6.577883 5.373633 3.087596 4.819407 3.163432 3.851377 2.649069 0.000000 9.497259 7.674784 9.672154 10.681414 3.988706 5.329757 8.223350 9.590902 2.195256 4.597990 3.504779 2.780567 1.105176 5.237323 4.580966 6.155044 7.555103 5.936371 8.530219 8.330871 7.118513 2.514259 5.511148 2.549066 3.793912 3.151774 1.793900 0.000000 8.352370 6.501372 9.275131 9.982671 3.331441 4.435008 7.117916 9.011037 2.211844 3.650641 2.810561 3.529154 1.105288 4.710123 3.309546 5.351534 6.620501 5.425764 7.682916 7.689029 6.661926 2.516702 4.419743 3.794718 4.391463 3.850279 1.787612 1.789707 0.000000 7.231532 5.016221 10.991529 10.807878 4.516636 4.705269 6.231200 10.239342 4.184702 2.189303 3.495169 4.857036 5.499549 1.104871 2.785067 6.014835 6.676587 7.020382 8.067762 8.787077 8.333002 3.723023 2.465855 5.598212 4.334715 5.549071 6.134479 6.165479 5.496474 0.000000 8.101076 5.888998 10.840881 11.030437 4.031856 4.731486 6.949173 10.276409 2.877036 2.213016 2.828465 3.378788 4.284984 1.104603 2.847780 6.047098 7.031307 6.735056 8.369831 8.824522 8.100986 2.244244 3.089390 3.948746 2.896622 4.263018 5.033910 4.748167 4.505256 1.784511 0.000000 6.780414 4.702619 9.796961 9.794693 3.569770 3.863102 5.693935 9.138436 3.507893 2.212820 2.805508 3.698760 5.000278 1.104491 3.534801 5.055696 5.853196 5.887499 7.159193 7.716793 7.166418 3.414027 2.513588 4.571407 2.989160 4.218880 5.429861 5.674536 5.327386 1.788160 1.789739 0.000000 7.233916 5.021601 10.975714 10.795249 4.512620 4.700311 6.231792 10.225498 4.188166 2.189348 3.494200 5.493273 4.877748 2.786158 1.104856 6.006577 6.670642 7.007697 8.059057 8.774578 8.318708 3.724014 2.464490 6.159747 5.479251 6.133656 5.564207 5.623591 4.366116 2.548295 3.167805 3.794076 0.000000 8.106307 5.896422 10.827843 11.021210 4.029947 4.729350 6.952758 10.265698 2.883300 2.213867 2.829204 4.285119 3.401807 2.847416 1.104740 6.041829 7.028745 6.724636 8.364571 8.815132 8.089162 2.245083 3.089689 4.748938 4.497716 5.038473 4.281404 3.977393 2.925606 3.164812 2.684539 3.873069 1.784535 0.000000 6.789813 4.717262 9.768801 9.774262 3.561278 3.855060 5.699696 9.114710 3.511546 2.212820 2.802261 5.000559 3.721212 3.534675 1.104493 5.041452 5.845292 5.863103 7.146014 7.695215 7.139771 3.411477 2.513802 5.677972 5.317503 5.436046 4.237505 4.598142 3.022002 3.793858 3.872505 4.393797 1.788153 1.789742 0.000000 3.760364 1.764381 7.042019 6.753987 2.167811 1.039496 2.506449 6.202599 4.167479 2.630432 2.651203 4.864847 4.871517 3.686297 3.687570 2.044080 2.589459 3.352126 3.995105 4.751063 4.506386 4.737189 1.863898 5.936846 4.869854 4.721626 4.722821 5.941583 4.887101 4.173756 4.580043 3.600731 4.173263 4.582315 3.603165 0.000000 5.805430 4.946350 4.842484 5.788320 2.418510 2.647667 4.701262 4.669959 4.221200 4.962807 3.675175 4.227455 4.195115 5.927834 5.912747 2.163904 3.443500 1.091069 3.931766 3.436962 2.170805 5.303842 4.950954 5.028485 4.751101 3.351715 3.307365 4.996150 4.708404 6.861898 6.308831 5.679275 6.848020 6.296270 5.650968 3.675111 0.000000 2.377369 3.952166 3.985088 2.449970 5.859588 4.634005 2.638867 2.700638 8.262765 7.325087 6.972111 8.553472 8.548724 8.260038 8.254696 3.479059 2.175080 3.933872 1.092856 2.172941 3.456007 9.107470 6.513351 9.573691 8.645064 7.890171 7.879724 9.566371 8.644649 8.689487 9.158978 7.871816 8.682376 9.155408 7.862494 4.700797 5.024611 0.000000 6.075366 6.161932 2.425904 3.980984 4.855110 4.612494 5.378908 2.696594 6.744437 7.324833 6.157895 6.608730 6.576596 8.285972 8.269169 3.462879 3.920661 2.171707 3.437851 2.175236 1.093110 7.833272 7.105389 7.318673 7.071361 5.612832 5.572110 7.283918 7.026919 9.154417 8.758639 7.916397 9.138034 8.744268 7.885200 5.480964 2.532515 4.340138 0.000000 C13H18N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:12,13,14,15,21,18,19,9,10,20,16,17,11,6,5,8,7,3,4,1,2/E:(1,2,3,4)(8,9)(18,19)(20,21)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;;s5s9s10;s9;s9;s10;s10;s6;s7s16;s16;s17;s8s19;s18s20;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102975 0.1491783 0.1216547 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= 13203 NPrTT= 67656 LenC2= 11151 LenP2D= 35245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1023.95437168981 -1024.07959910423 -0.125227414421 -1021.89121238617 2.188386718060 -1024.18181116596 -2.290598779787 -1024.43999180910 -0.258180643139 -1024.26153507814 0.178456730958 -1024.52196577070 -0.260430692561 -1024.60827952770 -0.086313757003 -1024.59833631927 0.009943208438 -1024.60877770083 -0.010441381567 -1024.62665951536 -0.017881814527 -1024.62671880536 -0.000059290001 -1024.62680052600 -0.000081720637 -1024.62682212186 -0.000021595862 -1024.62682094986 0.000001172005 -1024.62681850752 0.000002442335 -1024.62682146015 -0.000002952634 -1024.62682148783 -0.000000027675 -1024.62682172280 -0.000000234967 -1024.62682177345 -0.000000050659 -1024.62682177548 -0.000000002026 -1024.62682177630 -0.000000000823 -1024.62682177651 -0.000000000204 -1024.62682177651 -0.000000000007 -1024.62682178 24 1.019972836998e+03 -5.713559120581e+03 2.007737121251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063801. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.62D+03 3.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D+03 8.00D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.08D+00 1.68D-01. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.98D-03 4.09D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.85D-07 6.39D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.26D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.975 5.466 225.634 0.019 -0.203 108.977 801.489 -7.544 560.738 0.442 -0.950 165.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3425.400S 2018-01-25T19:23:39.000+01:00 -18.81352 -18.81238 -18.79876 -18.79841 -14.22452 -14.21078 -14.08906 -14.05835 -10.00974 -9.99808 -9.98406 -9.97213 -9.95965 -9.95462 -9.94470 -9.94456 -9.93182 -9.91263 -9.91257 -9.90039 -9.90020 -1.11911 -1.10746 -0.97122 -0.95896 -0.95206 -0.85494 -0.81792 -0.77577 -0.75213 -0.73610 -0.72425 -0.67270 -0.64857 -0.64351 -0.62978 -0.62197 -0.58075 -0.56792 -0.55400 -0.53664 -0.51747 -0.49708 -0.48248 -0.48015 -0.47433 -0.46839 -0.46607 -0.44594 -0.43217 -0.42549 -0.42271 -0.42107 -0.41539 -0.40177 -0.39970 -0.39347 -0.37783 -0.36266 -0.35984 -0.35615 -0.35592 -0.34772 -0.33710 -0.33106 -0.31637 -0.31411 -0.30513 -0.28596 -0.28242 -0.28028 -0.27702 -0.26542 -0.26085 -0.25637 -0.24110 -0.23764 -0.21813 -0.15147 -0.13692 -0.07811 -0.06013 -0.03699 0.03178 0.03992 0.05408 0.06749 0.07111 0.08231 0.08523 0.08860 0.09706 0.10043 0.10420 0.11242 0.11732 0.12052 0.13451 0.13693 0.13858 0.14334 0.14425 0.15299 0.15744 0.15945 0.16218 0.16812 0.17094 0.17556 0.18092 0.19372 0.19435 0.19858 0.20063 0.20839 0.20952 0.22619 0.23202 0.23418 0.25150 0.25422 0.25594 0.27234 0.27680 0.28548 0.28639 0.29644 0.29929 0.30288 0.30536 0.31394 0.31513 0.32435 0.33756 0.33893 0.34284 0.34701 0.35336 0.35987 0.36366 0.37027 0.37415 0.37688 0.38754 0.39975 0.40632 0.41161 0.41548 0.43707 0.44694 0.46226 0.46312 0.48355 0.48387 0.49371 0.52223 0.52446 0.52738 0.52855 0.53609 0.54818 0.55059 0.55491 0.57640 0.58905 0.60102 0.60977 0.61753 0.63663 0.64072 0.65128 0.65986 0.67244 0.68044 0.68146 0.68858 0.72465 0.74235 0.75402 0.79170 0.80461 0.81892 0.83590 0.87642 0.88883 0.89680 0.90274 0.92457 0.93592 0.95110 0.95863 0.97042 0.99265 0.99750 1.04319 1.05171 1.05609 1.06629 1.08008 1.08584 1.09030 1.10009 1.10415 1.11476 1.13374 1.13794 1.15216 1.17072 1.19822 1.22599 1.23704 1.24387 1.26905 1.27994 1.31879 1.35847 1.37907 1.40054 1.43065 1.48076 1.52160 1.56188 1.61487 1.74343 1.77907 22.21443 22.42357 22.52620 22.54506 22.55397 22.59409 22.59545 22.61481 22.63276 22.64052 22.66636 22.67601 22.73012 31.32638 31.35437 31.47645 31.53835 41.44688 41.45039 41.54110 41.56691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.189486 -0.271163 -0.213664 -0.208220 -0.043249 -0.426538 0.022798 0.015381 -0.153979 -0.233481 0.236542 -0.709268 -0.709171 -0.681133 -0.680792 0.296455 0.258940 -0.293354 -0.498823 0.445786 -0.367928 0.200546 0.232902 0.221113 0.221320 0.232453 0.232471 0.220827 0.220850 0.230134 0.215730 0.230499 0.230228 0.215600 0.230584 0.346638 0.295423 0.335320 0.291711 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 O O O O N N N N C C C C C C C C C C C C C -0.189486 -0.271163 -0.213664 -0.208220 -0.043249 -0.079900 0.022798 0.015381 0.046567 -0.000579 0.236542 -0.034382 -0.035023 -0.004769 -0.004380 0.296455 0.258940 0.002069 -0.163503 0.445786 -0.076217 0.00000 3.77666874e+00 -6.93031102e-01 9.33129243e-03 3.68974738e+02 5.46577330e+00 2.25634131e+02 1.91185338e-02 -2.03021676e-01 1.08977462e+02 -8.7091 -1.4817 -0.0005 0.0001 0.0005 4.7709 12.8633 21.9163 38.3604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2812 21.1243 38.3559 56.0008 57.0757 59.9521 75.4745 114.0744 140.0542 155.7559 163.1329 184.4012 184.6565 210.3165 217.4867 223.7799 242.5432 250.2587 264.8551 305.7197 311.2114 332.7713 351.8416 378.7874 395.2333 400.3099 427.9147 449.5175 500.8338 513.4230 539.6602 563.4773 602.6767 639.2937 651.7957 676.3999 691.7155 705.5294 724.3287 736.6966 755.0445 815.8887 833.6543 861.3205 868.4643 890.8256 906.9126 918.1483 920.0100 955.9117 962.1711 963.2527 1000.6500 1011.1462 1017.0258 1051.0292 1087.6601 1098.0354 1109.5688 1115.7946 1134.5001 1159.3425 1166.3608 1172.6824 1211.9450 1221.2249 1233.4102 1281.4317 1293.9249 1299.8910 1327.4671 1333.1011 1351.3789 1365.1421 1369.9758 1382.2038 1383.7834 1394.7316 1402.9233 1450.8166 1461.1184 1467.4200 1469.7722 1472.5794 1475.7973 1479.2463 1482.8324 1486.1019 1490.5003 1512.6755 1573.2581 1579.4402 1624.6278 2981.1433 2982.7087 2984.1053 2985.1014 2991.8527 3004.9409 3074.6296 3078.9747 3080.7747 3084.4397 3085.3534 3088.5395 3089.9975 3096.7226 3179.5104 3188.8371 3201.2753 3233.7629 3.0739 3.6278 5.3394 5.1183 5.2720 4.8833 9.3935 4.2746 5.1505 4.5787 5.2899 4.1960 4.6533 1.0430 1.1079 1.8803 1.0692 1.3675 3.2960 6.5101 6.2400 3.6910 3.0320 7.0125 4.6991 5.2422 3.3127 4.5652 8.9024 3.5700 3.0994 3.5429 4.7294 6.1204 7.8844 9.6262 5.0696 7.8232 4.8588 3.9633 9.8131 1.2086 5.1711 1.4229 2.7021 6.0985 2.4407 1.1710 1.1579 1.4381 1.4517 1.4060 1.9772 1.3132 2.3204 2.0687 2.6795 3.2724 1.9705 2.6711 1.3696 2.7038 1.9687 4.2095 4.0118 2.4438 2.0896 1.3400 1.9424 1.2986 1.6778 3.5566 3.0028 2.6208 1.1898 2.2810 1.1848 1.5904 1.2007 5.9846 1.0470 1.0494 1.0454 1.0475 1.0521 2.3377 1.0985 1.0611 1.0741 4.1911 5.5141 5.8806 7.4518 1.0346 1.0355 1.0349 1.0358 1.0826 1.0831 1.1005 1.0996 1.1004 1.1010 1.0996 1.1003 1.1007 1.0997 1.0896 1.0919 1.0959 1.0783 0.0003 0.0010 0.0046 0.0095 0.0101 0.0103 0.0315 0.0328 0.0595 0.0654 0.0829 0.0841 0.0935 0.0272 0.0309 0.0555 0.0371 0.0505 0.1362 0.3585 0.3561 0.2408 0.2211 0.5928 0.4325 0.4949 0.3574 0.5435 1.3157 0.5545 0.5318 0.6628 1.0121 1.4738 1.9735 2.5948 1.4292 2.2944 1.5019 1.2673 3.2961 0.4740 2.1174 0.6220 1.2008 2.8514 1.1828 0.5816 0.5774 0.7742 0.7918 0.7686 1.1664 0.7911 1.4141 1.3464 1.8676 2.3246 1.4294 1.9593 1.0386 2.1411 1.5780 3.4107 3.4718 2.1474 1.8729 1.2964 1.9160 1.2928 1.7420 3.7240 3.2309 2.8777 1.3157 2.5676 1.3367 1.8227 1.3924 7.4218 1.3169 1.3314 1.3306 1.3383 1.3501 3.0138 1.4230 1.3807 1.4060 5.6503 8.0413 8.6433 11.5883 5.4176 5.4276 5.4299 5.4381 5.7094 5.7624 6.1293 6.1419 6.1533 6.1713 6.1675 6.1842 6.1919 6.2133 6.4899 6.5420 6.6173 6.6435 0.0129 0.5535 0.4940 0.2870 0.0109 0.3207 1.1505 2.1540 1.5807 0.6673 2.3904 2.6753 3.6295 0.0379 0.0512 0.7523 0.0796 0.5527 0.6862 1.2349 0.0592 0.1102 4.2275 0.0813 2.2561 1.2656 9.6943 1.4624 4.7180 12.4002 4.4180 25.1865 1.7269 2.8820 15.7655 7.4402 0.0024 7.5472 1.3284 0.2295 11.0510 76.3093 7.8772 23.8055 2.7700 9.4955 5.7871 7.0465 2.7592 0.3963 0.5139 23.7839 34.5055 0.0089 87.9055 35.5432 0.9985 62.2486 11.4485 3.1728 36.0167 165.0598 4.0129 234.9499 376.2814 67.4908 143.4642 0.0612 76.3407 0.1319 7.0293 225.8825 90.3086 37.3562 13.4820 18.2968 20.0361 15.7025 7.5504 1.0543 5.2819 2.4445 6.5433 0.5515 10.0385 23.1031 7.0220 6.7993 20.0166 158.6344 22.4929 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