Gaussian 09 GINC-KIMIK2024 CBGUSER 000219570 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18707.inp" -scrdir="/scratch/" chk=000219570.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 000219570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 1 1 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 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 R40 R41 R42 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 7 7 8 8 6 14 17 39 18 21 10 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 18 19 20 22 40 21 41 22 42 1.2163 1.2367 1.2209 1.2205 1.3864 1.3078 1.3749 1.0494 1.4511 1.4667 1.5341 1.5339 1.1077 1.1076 1.5355 1.1073 1.109 1.5354 1.1071 1.1069 1.5106 1.114 1.1103 1.5267 1.1078 1.1078 1.4945 1.0959 1.096 1.0962 1.1013 1.1004 1.1021 1.4382 1.4382 1.4136 1.367 1.0963 1.3858 1.1059 1.4286 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 6 5 5 17 1 1 2 3 3 4 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 5 5 12 13 13 13 33 33 34 14 14 14 36 36 37 6 6 18 7 7 17 17 17 22 18 18 21 8 8 20 19 19 21 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 39 39 2 18 18 4 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 16 16 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 17 20 20 22 40 40 21 41 41 20 22 22 21 42 42 120.5221 118.5389 121.5756 119.8846 123.1349 118.8562 118.0089 124.8572 117.531 117.6118 111.3889 109.9214 110.0072 109.9674 110.0121 105.3732 112.1767 109.9935 109.6938 110.3513 108.7605 105.6478 111.3835 110.0814 110.1142 109.682 109.694 105.7304 111.9246 109.5452 110.1716 110.7611 108.9106 105.3193 111.6818 109.8967 109.9167 109.6917 109.6982 105.7857 115.2518 126.9168 117.8306 111.7054 111.6939 111.1389 107.4037 107.3295 107.3301 112.2799 112.5665 111.8658 106.1972 107.4301 106.0799 120.0466 121.8172 118.1361 123.361 116.9773 119.6616 121.257 118.1053 120.6376 120.4068 119.2094 120.3838 120.3347 119.1168 120.5485 119.9898 121.591 118.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 6 6 5 5 39 39 1 1 2 2 3 3 4 4 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 11 31 31 31 32 32 32 5 5 5 12 12 12 6 6 19 19 6 6 18 18 7 7 17 17 17 17 40 40 18 18 41 41 8 8 20 20 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 14 14 17 17 17 17 18 18 18 18 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 17 39 12 16 18 19 18 19 17 20 17 20 20 22 20 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 5 16 5 16 5 16 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 7 20 7 20 22 40 22 40 21 41 21 41 21 42 21 42 8 22 8 22 19 42 19 42 179.2165 -1.1367 -179.9137 -0.2446 179.9051 -0.1192 0.2521 -179.7722 -179.9562 0.0664 0.0499 -179.9274 -179.9769 0.02 0.0173 -179.9858 179.8367 -56.9366 58.854 57.6936 -179.0797 -63.2892 -57.9041 65.3226 -178.8869 -179.9591 -58.0712 58.1153 -57.8425 64.0454 -179.7682 57.7846 179.6725 -64.1411 69.8139 -53.4407 -168.8505 -53.2114 -176.4659 68.1243 -168.6669 68.0785 -47.3313 -179.9277 58.0986 -57.9319 57.9533 -64.0204 179.9491 -57.7591 -179.7327 64.2368 -111.6814 68.6178 10.8837 -168.8172 126.2583 -53.4426 60.1501 -60.1696 179.9938 -177.7584 61.922 -57.9146 -61.9715 177.7089 57.8723 -57.0552 -176.838 63.8238 122.6064 2.8236 -116.5146 -0.0037 179.9731 -179.9803 -0.0035 -179.9696 0.0597 0.0066 -179.9641 179.9793 -0.02 0.001 -179.9983 -0.0069 179.9993 179.963 -0.0308 179.9956 -0.0013 -0.0051 179.998 -179.9927 0.0013 0.0042 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11976 LenP2D= 36930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.09D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00238 0.00298 0.00321 0.00412 0.00523 0.00809 0.00842 0.01133 0.01276 0.01466 0.01526 0.01626 0.01734 0.01763 0.01878 0.01930 0.02034 0.02085 0.02124 0.02239 0.03420 0.03441 0.03477 0.03485 0.03830 0.04160 0.04517 0.04772 0.04775 0.04808 0.04833 0.05183 0.05491 0.05554 0.07145 0.07230 0.08377 0.08385 0.08403 0.08447 0.09091 0.09531 0.09833 0.12225 0.12241 0.12251 0.12319 0.13042 0.14087 0.15648 0.15863 0.16000 0.16001 0.16001 0.16002 0.16024 0.16048 0.16224 0.19293 0.19795 0.21896 0.21914 0.22093 0.22211 0.22345 0.22493 0.22781 0.24467 0.24766 0.24948 0.25002 0.25003 0.25018 0.25053 0.25468 0.27711 0.28811 0.28932 0.29054 0.29533 0.29815 0.31275 0.32181 0.32453 0.32557 0.32756 0.32830 0.32835 0.32840 0.32856 0.32890 0.32920 0.33042 0.33078 0.33498 0.33598 0.33682 0.33864 0.34095 0.34119 0.34135 0.34652 0.34717 0.36145 0.36554 0.38570 0.40224 0.40432 0.42783 0.46704 0.49329 0.50004 0.50224 0.59107 0.68957 0.79043 0.94710 0.95071 0.98062 RFO step: Lambda=-1.18991901D-07. 1 2 0.00099869 0.00000089 0.00000049 0.00000005 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 R40 R41 R42 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 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.43211 2.49079 2.44691 2.44293 2.64507 2.49905 2.59689 1.96512 2.76045 2.78375 2.91882 2.92043 2.09689 2.09593 2.94398 2.09659 2.09407 2.92152 2.09820 2.09852 2.85934 2.08762 2.09663 2.91757 2.09587 2.09602 2.87055 2.09100 2.09098 2.08885 2.09418 2.07964 2.09453 2.73438 2.71253 2.66891 2.62858 2.06216 2.64314 2.06534 2.69282 2.06564 2.03029 2.08995 2.17983 2.01339 2.12836 2.08689 2.06794 2.16626 2.05244 2.06449 1.96985 1.90528 1.91634 1.91021 1.90806 1.85026 1.98161 1.91220 1.90929 1.91828 1.88469 1.85318 1.97536 1.91012 1.90951 1.90562 1.90549 1.85378 1.97988 1.91334 1.89722 1.89487 1.89483 1.88122 1.97063 1.90500 1.90575 1.91224 1.91239 1.85417 2.03259 2.17165 2.07894 1.93795 1.93718 1.94592 1.87809 1.88089 1.88101 1.94671 1.93500 1.95218 1.88059 1.86706 1.87873 2.12382 2.10772 2.05164 2.13230 2.03722 2.11367 2.11608 2.04531 2.12179 2.07841 2.09363 2.11115 2.07986 2.08451 2.11882 2.08775 2.12028 2.07516 3.12825 -0.01759 3.13405 -0.00769 3.13929 -0.00227 0.00155 -3.14001 3.13862 -0.00301 -0.00286 3.13869 -3.14107 0.00051 0.00045 -3.14116 3.13438 -0.99689 1.02794 1.00608 -3.12519 -1.10036 -1.01530 1.13662 -3.12174 -3.13041 -1.00076 1.02373 -1.00488 1.12477 -3.13392 1.01462 -3.13891 -1.11442 1.16104 -0.96021 -3.01250 -0.98754 -3.10880 1.12210 -3.00190 1.16003 -0.89226 -3.13715 1.01482 -1.00518 1.01387 -1.11735 -3.13735 -1.00586 -3.13708 1.12610 -1.99857 1.14316 0.13298 -3.00847 2.17362 -0.96783 1.04781 -1.04046 -3.13773 -3.10822 1.08669 -1.01058 -1.08042 3.11450 1.01723 -0.99436 -3.09016 1.09593 2.14708 0.05128 -2.04582 0.00065 -3.14090 -3.14098 0.00066 3.14053 -0.00094 -0.00103 3.14068 -3.14122 0.00009 0.00033 -3.14154 0.00042 -3.14110 -3.14130 0.00036 3.14059 -0.00099 -0.00073 3.14088 -3.14095 0.00057 0.00063 -3.14104 -0.00007 0.00003 -0.00003 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 0.00000 -0.00007 0.00001 0.00006 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00002 0.00001 0.00002 -0.00027 -0.00027 -0.00025 -0.00011 -0.00011 -0.00009 0.00024 0.00013 0.00024 0.00012 -0.00013 -0.00009 -0.00012 -0.00009 -0.00014 -0.00012 -0.00003 -0.00001 0.00003 0.00005 0.00000 0.00001 -0.00004 -0.00007 -0.00006 -0.00008 0.00005 0.00003 0.00007 0.00005 -0.00008 0.00016 -0.00001 -0.00003 -0.00001 0.00001 -0.00006 0.00007 -0.00019 -0.00011 0.00010 -0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00009 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00018 -0.00005 0.00008 -0.00003 -0.00020 0.00009 0.00011 -0.00010 0.00006 0.00004 0.00008 0.00006 -0.00005 -0.00007 0.00002 -0.00005 0.00001 0.00009 -0.00012 0.00016 -0.00005 -0.00010 -0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00003 0.00009 0.00007 0.00008 0.00012 -0.00021 -0.00017 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00011 0.00007 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 -0.00002 0.00004 0.00004 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00063 0.00005 -0.00100 -0.00053 0.00015 0.00026 0.00068 0.00079 0.00056 0.00082 0.00026 0.00052 0.00003 0.00011 -0.00013 -0.00006 -0.00087 -0.00059 -0.00073 -0.00088 -0.00060 -0.00074 -0.00082 -0.00055 -0.00068 -0.00016 -0.00020 -0.00021 -0.00008 -0.00012 -0.00013 -0.00016 -0.00020 -0.00021 -0.00015 -0.00041 -0.00029 -0.00039 -0.00065 -0.00053 -0.00033 -0.00059 -0.00047 -0.00043 -0.00041 -0.00040 -0.00040 -0.00038 -0.00036 -0.00037 -0.00035 -0.00033 -0.00059 -0.00103 -0.00036 -0.00080 -0.00061 -0.00105 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00046 -0.00045 -0.00044 0.00001 0.00003 0.00004 0.00061 0.00035 0.00050 0.00024 -0.00031 -0.00018 -0.00020 -0.00007 -0.00037 -0.00026 -0.00011 0.00000 0.00004 0.00007 -0.00009 -0.00005 0.00002 -0.00005 -0.00009 -0.00016 0.00001 -0.00002 0.00009 0.00006 2.43203 2.49094 2.44690 2.44290 2.64505 2.49906 2.59683 1.96519 2.76026 2.78364 2.91892 2.92040 2.09687 2.09591 2.94400 2.09662 2.09401 2.92153 2.09818 2.09850 2.85938 2.08766 2.09660 2.91754 2.09586 2.09600 2.87048 2.09095 2.09093 2.08882 2.09416 2.07963 2.09449 2.73439 2.71253 2.66900 2.62854 2.06218 2.64313 2.06533 2.69284 2.06562 2.03047 2.08990 2.17992 2.01336 2.12816 2.08698 2.06805 2.16615 2.05250 2.06453 1.96993 1.90534 1.91630 1.91014 1.90808 1.85021 1.98162 1.91229 1.90917 1.91844 1.88464 1.85309 1.97534 1.91011 1.90955 1.90561 1.90552 1.85375 1.97997 1.91341 1.89731 1.89499 1.89463 1.88105 1.97064 1.90500 1.90577 1.91222 1.91241 1.85415 2.03249 2.17172 2.07898 1.93798 1.93720 1.94594 1.87806 1.88087 1.88099 1.94675 1.93498 1.95211 1.88057 1.86709 1.87876 2.12377 2.10775 2.05166 2.13231 2.03721 2.11366 2.11607 2.04533 2.12178 2.07838 2.09368 2.11113 2.07986 2.08450 2.11883 2.08777 2.12027 2.07515 3.12889 -0.01754 3.13306 -0.00822 3.13944 -0.00201 0.00223 -3.13921 3.13918 -0.00219 -0.00260 3.13921 -3.14103 0.00062 0.00032 -3.14122 3.13351 -0.99748 1.02721 1.00520 -3.12579 -1.10110 -1.01612 1.13607 -3.12242 -3.13056 -1.00095 1.02353 -1.00496 1.12465 -3.13405 1.01446 -3.13912 -1.11463 1.16090 -0.96062 -3.01279 -0.98793 -3.10945 1.12157 -3.00223 1.15944 -0.89273 -3.13758 1.01441 -1.00558 1.01348 -1.11772 -3.13771 -1.00623 -3.13743 1.12577 -1.99917 1.14213 0.13262 -3.00927 2.17301 -0.96888 1.04785 -1.04042 -3.13769 -3.10819 1.08672 -1.01055 -1.08042 3.11450 1.01722 -0.99482 -3.09060 1.09549 2.14709 0.05131 -2.04578 0.00126 -3.14056 -3.14047 0.00089 3.14022 -0.00113 -0.00123 3.14061 -3.14159 -0.00017 0.00022 -3.14154 0.00046 -3.14103 -3.14139 0.00031 3.14061 -0.00104 -0.00081 3.14072 -3.14094 0.00055 0.00072 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.004352 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980579e-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 R40 R41 R42 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 7 7 8 8 6 14 17 39 18 21 10 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 18 19 20 22 40 21 41 22 42 1.287 1.3181 1.2948 1.2927 1.3997 1.3224 1.3742 1.0399 1.4608 1.4731 1.5446 1.5454 1.1096 1.1091 1.5579 1.1095 1.1081 1.546 1.1103 1.1105 1.5131 1.1047 1.1095 1.5439 1.1091 1.1092 1.519 1.1065 1.1065 1.1054 1.1082 1.1005 1.1084 1.447 1.4354 1.4123 1.391 1.0912 1.3987 1.0929 1.425 1.0931 -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 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 A68 A69 A70 A71 A72 A73 6 5 5 17 1 1 2 3 3 4 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 5 5 12 13 13 13 33 33 34 14 14 14 36 36 37 6 6 18 7 7 17 17 17 22 18 18 21 8 8 20 19 19 21 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 39 39 2 18 18 4 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 16 16 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 17 20 20 22 40 40 21 41 41 20 22 22 21 42 42 116.327 119.7453 124.8953 115.359 121.9459 119.5699 118.4842 124.1175 117.5961 118.2863 112.8642 109.1646 109.7985 109.4467 109.3235 106.0123 113.5377 109.561 109.3944 109.9093 107.9846 106.1797 113.1799 109.4418 109.4068 109.1842 109.1767 106.2136 113.4386 109.6262 108.7029 108.5682 108.566 107.7857 112.9087 109.1486 109.1917 109.5631 109.5721 106.2361 116.459 124.4266 119.1143 111.0363 110.9923 111.493 107.6065 107.7671 107.7737 111.5384 110.8672 111.8516 107.7501 106.9746 107.6431 121.686 120.7634 117.5505 122.1719 116.7238 121.1043 121.2427 117.1875 121.5698 119.0841 119.956 120.96 119.1673 119.4333 121.3994 119.619 121.4833 118.8977 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 6 6 5 5 39 39 1 1 2 2 3 3 4 4 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 11 31 31 31 32 32 32 5 5 5 12 12 12 6 6 19 19 6 6 18 18 7 7 17 17 17 17 40 40 18 18 41 41 8 8 20 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 14 14 17 17 17 17 18 18 18 18 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 17 39 12 16 18 19 18 19 17 20 17 20 20 22 20 22 12 25 26 12 25 26 12 25 26 13 27 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179.9593 -179.9632 0.0327 0.036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.1741999999998 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157076 0.000000 6.158345 7.028609 0.000000 4.774575 6.206982 2.164080 0.000000 5.523209 3.889984 6.891338 7.283329 0.000000 4.137804 2.581620 6.316374 6.337514 1.386418 0.000000 1.216258 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2.574682 0.000000 7.841909 5.840040 9.129745 9.750367 2.412761 3.695691 6.561162 8.794514 2.595112 1.557885 3.973995 0.000000 9.883727 8.292340 10.557896 11.263548 5.866169 6.646692 8.806390 10.362041 2.580573 3.959232 1.546004 5.175598 0.000000 6.354954 4.327068 8.288030 8.622802 1.322440 2.312981 5.081531 7.780613 3.174190 2.567435 4.586919 1.513097 5.591344 0.000000 11.158495 9.573433 11.960649 12.630765 7.357669 8.101102 10.132340 11.767591 3.958935 5.149936 2.575275 6.514824 1.543909 6.986799 0.000000 6.079919 3.838868 9.170104 9.157675 2.515489 2.802005 4.902658 8.486112 3.978292 3.237045 5.112599 2.614107 6.185583 1.519032 7.425250 0.000000 3.702857 2.860600 5.040186 5.059949 2.399233 1.374213 2.545286 4.312845 5.620559 5.796479 6.983544 4.811974 7.319730 3.574202 8.795827 4.174503 0.000000 2.376087 2.389065 4.792185 4.180478 3.739964 2.463964 1.460765 3.769722 6.850655 7.059400 8.121401 6.129857 8.361864 4.776870 9.774788 5.045162 1.446974 0.000000 4.840593 4.290858 4.165301 4.809356 2.802937 2.442697 3.826250 3.775692 5.718202 6.032244 7.110299 5.025794 7.324638 4.124032 8.839846 5.100897 1.435409 2.464850 0.000000 2.734696 3.644052 3.633088 2.768611 4.888924 3.749495 2.446222 2.476828 7.910932 8.241851 9.164501 7.301483 9.248028 6.038490 10.655834 6.430057 2.489949 1.412329 2.841207 0.000000 4.133333 4.809282 2.369355 2.376141 5.053705 4.213977 3.734120 1.473098 7.934879 8.359170 9.215901 7.395066 9.212438 6.329094 10.652674 7.013144 2.839773 2.423112 2.434063 1.398691 0.000000 5.018006 5.081104 2.774746 3.663770 4.193920 3.714251 4.287361 2.502730 6.934454 7.360830 8.263704 6.382132 8.306232 5.514897 9.790043 6.452312 2.463008 2.827685 1.390986 2.462462 1.424979 0.000000 8.795598 7.096874 9.023717 9.938923 3.720154 4.869908 7.569389 8.896134 1.109626 2.177674 2.182074 2.818171 2.808457 3.532231 4.249860 4.640012 5.589236 6.901552 5.405548 7.829442 7.658528 6.531496 0.000000 7.535709 5.753654 8.833050 9.348154 3.133666 3.939496 6.353097 8.463947 1.109121 2.185490 2.180104 2.832076 2.810685 2.837735 4.247802 3.533853 4.815244 5.945673 5.055469 7.015470 7.137083 6.259664 1.772113 0.000000 8.614502 6.461381 10.702190 11.114674 3.939861 4.899077 7.405151 10.260808 2.182688 1.109468 2.799470 2.198885 4.248558 2.803473 5.263836 2.907435 6.143651 7.278801 6.606930 8.549678 8.835206 7.964521 3.095564 2.552648 0.000000 9.716429 7.666236 10.830792 11.588262 4.400832 5.654579 8.452439 10.591887 2.179542 1.108135 2.810303 2.172792 4.247865 3.492204 5.272515 4.178028 6.744147 8.055737 6.852267 9.204377 9.234412 8.152214 2.526236 3.098174 1.773147 0.000000 10.608308 8.721750 11.478089 12.267590 5.806837 6.876255 9.419572 11.292389 2.182528 2.799882 1.110321 4.256230 2.179698 5.164729 2.802674 5.751624 7.797946 9.009700 7.831859 10.049943 10.030531 8.991310 2.542524 3.096917 3.111145 2.578381 0.000000 9.583213 7.663503 11.321811 11.786560 5.446617 6.247467 8.467167 10.947989 2.182200 2.809752 1.110489 4.266894 2.179726 4.715875 2.799007 4.902321 7.257744 8.294048 7.588940 9.422839 9.631501 8.789657 3.098306 2.535968 2.576691 3.147218 1.776106 0.000000 8.090525 6.274565 8.574784 9.431572 2.462354 3.859267 6.805207 8.382868 2.807006 2.191697 4.253025 1.104719 5.275609 2.138789 6.682622 3.520430 4.732342 6.143366 4.625909 7.169582 7.055707 5.901952 2.576368 3.121032 3.108332 2.544720 4.454500 4.790835 0.000000 8.355601 6.292735 9.849387 10.434870 3.154310 4.334494 7.094656 9.500080 3.530507 2.183224 4.751992 1.109488 6.079728 2.142301 7.325548 2.841242 5.492078 6.758676 5.762972 7.959090 8.098083 7.112489 3.785892 3.861882 2.547997 2.431770 4.872103 4.934408 1.788896 0.000000 10.124145 8.638732 10.123324 11.034662 5.907343 6.768067 9.029010 10.058569 2.808160 4.243433 2.178318 5.289791 1.109085 5.803782 2.181846 6.632195 7.302578 8.411429 7.090170 9.187050 8.984144 7.980734 2.579272 3.135331 4.779278 4.430088 2.531577 3.093441 5.155631 6.229084 0.000000 9.039119 7.564382 9.937719 10.489845 5.547884 6.122385 8.025029 9.662577 2.804542 4.248006 2.178936 5.294807 1.109164 5.404007 2.182022 5.908060 6.715982 7.633516 6.813348 8.489567 8.528757 7.744965 3.123523 2.577930 4.449460 4.782437 3.093825 2.535657 5.444227 6.275130 1.774318 0.000000 11.119575 9.476000 12.484744 12.979163 7.595643 8.247362 10.132202 12.186625 4.282717 5.312180 2.844603 6.734896 2.198744 7.104963 1.106508 7.315754 9.032917 9.933030 9.245444 10.889286 11.023637 10.249787 4.814848 4.469308 5.191734 5.502747 3.169472 2.615088 7.071675 7.485405 3.108646 2.547660 0.000000 12.023507 10.358152 12.635189 13.427259 7.861975 8.739178 10.949052 12.505973 4.282418 5.304679 2.840634 6.727664 2.198179 7.412908 1.106498 7.912829 9.479396 10.546166 9.452420 11.445160 11.382459 10.430623 4.476774 4.812755 5.474611 5.192983 2.614694 3.158079 6.847759 7.442793 2.549172 3.108469 1.785882 0.000000 11.475767 10.057042 11.991225 12.681955 7.981905 8.640103 10.510759 11.843332 4.777989 6.090283 3.538531 7.370679 2.203646 7.753472 1.105373 8.235928 9.200298 10.108878 9.173884 10.880786 10.823412 10.004549 4.935694 4.936952 6.256998 6.259183 3.817551 3.816738 7.457157 8.244571 2.528114 2.530692 1.786804 1.786871 0.000000 5.580924 3.367176 9.054224 8.881168 2.859096 2.790329 4.467432 8.293945 5.031814 4.246309 6.213806 3.373686 7.259743 2.184393 8.517284 1.108195 4.072730 4.759229 5.128838 6.145413 6.838435 6.414936 5.608220 4.555068 3.949429 5.122062 6.840183 6.006094 4.166101 3.392926 7.672555 6.936232 8.399627 9.018205 9.306431 0.000000 7.096363 4.829289 10.217813 10.254145 3.399456 3.879835 5.953871 9.565884 4.038546 3.000947 4.986133 2.664140 6.238705 2.170134 7.350142 1.100499 5.253647 6.144077 6.107623 7.529338 8.092988 7.478001 4.812842 3.836953 2.407019 3.777229 5.481396 4.649596 3.727468 2.596481 6.765567 6.109633 7.164016 7.730885 8.255446 1.784041 0.000000 5.666403 3.440902 9.143502 8.976155 2.898316 2.862348 4.553461 8.386358 3.996590 3.610299 4.955656 3.341671 5.855599 2.188446 7.031073 1.108380 4.155981 4.849774 5.206440 6.238466 6.929350 6.498459 4.767137 3.324973 3.159101 4.648200 5.751359 4.624707 4.205276 3.777071 6.409253 5.418649 6.831747 7.643724 7.774490 1.781516 1.782974 0.000000 3.767008 1.768672 7.046360 6.760052 2.169323 1.039898 2.513476 6.208421 5.111195 4.968183 6.375817 4.107932 6.994284 2.602477 8.367966 2.476088 2.047910 2.596061 3.353256 4.001505 4.755581 4.509331 5.468390 4.286352 4.966699 6.000268 7.212606 6.358954 4.506342 4.630651 7.264754 6.413132 8.378402 9.049528 8.936454 2.268679 3.568514 2.341498 0.000000 5.805056 4.944338 4.843151 5.788773 2.415525 2.645271 4.701146 4.671034 5.030560 5.320523 6.462701 4.307438 6.746210 3.688210 8.283233 4.910837 2.163934 3.443203 1.091250 3.932133 3.437014 2.171413 4.588040 4.534665 6.025867 6.039689 7.081599 7.042420 3.743070 5.066632 6.428800 6.378042 8.761815 8.798632 8.667114 5.087296 5.812809 5.152198 3.673899 0.000000 2.377685 3.952520 3.985586 2.450317 5.863905 4.635002 2.639325 2.701517 8.854210 9.185974 10.058358 8.271657 10.104790 6.947297 11.466855 7.180904 3.478234 2.175015 3.934135 1.092931 2.173396 3.456262 8.829132 7.914270 9.420747 10.176942 10.980954 10.252719 8.201021 8.902749 10.091836 9.287552 11.646320 12.301796 11.656759 6.818994 8.275086 6.912851 4.707664 5.025050 0.000000 6.075428 6.160838 2.425923 3.980918 4.854096 4.611308 5.379202 2.696880 7.302409 7.791542 8.605300 6.835907 8.569898 6.166150 10.041793 7.249820 3.462284 3.920223 2.172053 3.437857 2.175050 1.093088 6.746598 6.736105 8.505057 8.484689 9.255197 9.241525 6.202336 7.570453 8.109118 8.085366 10.602776 10.621667 10.203808 7.275400 8.228154 7.355156 5.483150 2.533162 4.340444 0.000000 0.3664600 0.1049417 0.0940964 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11835 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.28D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 243 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.18944129731 -1063.32715811437 -0.137716817063 -1061.54707937168 1.780078742690 -1061.65005476274 -0.102975391058 -1063.39847880104 -1.748424038301 -1063.48114338281 -0.082664581766 -1063.54770294076 -0.066559557957 -1063.76206964891 -0.214366708143 -1063.74251678730 0.019552861605 -1063.77810891104 -0.035592123744 -1063.84642197187 -0.068313060829 -1063.84961184738 -0.003189875509 -1063.85024898004 -0.000637132661 -1063.85031370186 -0.000064721817 -1063.85032576085 -0.000012058985 -1063.85032760081 -0.000001839968 -1063.85040703851 -0.000079437700 -1063.85040719105 -0.000000152540 -1063.85040735400 -0.000000162948 -1063.85040742617 -0.000000072171 -1063.85040754396 -0.000000117790 -1063.85040754855 -0.000000004588 -1063.85040754866 -0.000000000114 -1063.85040754879 -0.000000000129 -1063.85040754883 -0.000000000040 -1063.85040755 25 1.060233362256e+03 -5.958738435790e+03 2.096701803384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33420131e+00 -7.19617870e-01 -6.19302614e-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 40 41 42 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.084597204 -0.016222409 0.049163911 -0.078191636 -0.052426993 0.010799969 -0.004053771 0.074790799 -0.064016913 0.077139149 -0.026835863 0.054786678 0.006460957 0.013251369 -0.009089722 -0.014877898 -0.011463785 0.004253395 -0.005231551 0.052098352 -0.045595650 -0.057198792 -0.039817661 0.009104951 -0.001952859 -0.002627106 0.000728871 -0.005649168 0.000598624 -0.002830059 0.004205800 0.003004282 -0.000157290 0.001896596 -0.002161467 -0.012936352 -0.000142831 0.000762246 0.000547683 -0.004784546 0.003657088 -0.011118571 0.000056153 0.005806404 0.003431148 -0.001636376 -0.009926933 0.008982449 -0.000191351 -0.007538472 0.006200492 0.005521232 0.020677443 -0.014913762 -0.022702924 -0.011375219 -0.000021897 0.010740231 -0.009739060 0.012606785 -0.018831903 -0.001059236 -0.006998588 0.021609015 0.013814636 -0.002444081 -0.000934880 0.000300118 -0.001384613 -0.000231392 -0.000366022 0.001155627 -0.000145631 -0.000490356 0.001472246 0.000335163 0.000823266 0.000216914 -0.000778868 0.000881632 -0.001710325 0.000556326 -0.001290226 0.001823578 0.001378779 -0.002767268 0.006460172 -0.000834007 -0.001600898 0.002242590 -0.000202001 -0.000240574 -0.001373008 0.000518159 -0.001277749 0.000345957 -0.001385857 -0.004918391 0.004609091 -0.004995870 0.000609760 -0.004622976 0.000894743 0.005790047 0.003149724 0.004644167 -0.002324607 -0.000064522 -0.001092131 0.002173323 -0.002417189 0.002055661 0.000403621 0.004476037 0.008767360 0.010808637 -0.005673729 0.001423250 -0.003045150 0.003062699 -0.006281608 0.001884880 -0.004244915 -0.000472092 -0.002621083 0.001993194 0.084597204 0.020456942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.88149643962 -1063.88153266588 -0.000036226254 -1063.88177228210 -0.000239616223 -1063.88169615061 0.000076131491 -1063.88176730936 -0.000071158748 -1063.88177519234 -0.000007882986 -1063.88177510260 0.000000089744 -1063.88177526724 -0.000000164638 -1063.88177526941 -0.000000002168 -1063.88177526958 -0.000000000176 -1063.88177526970 -0.000000000121 -1063.88177526974 -0.000000000035 -1063.88177527 12 1.058995474361e+03 -5.911016860185e+03 2.073693127673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V -18.814661 -18.813607 -18.799945 -18.799611 -14.225666 -14.211938 -14.089353 -14.059871 -10.010702 -9.999149 -9.985154 -9.978263 -9.960563 -9.955410 -9.945338 -9.929210 -9.923100 -9.914707 -9.901494 -9.897684 -9.896473 -9.886028 -1.120263 -1.108719 -0.972485 -0.960293 -0.953396 -0.855855 -0.817099 -0.775381 -0.747872 -0.734563 -0.714150 -0.690886 -0.673582 -0.660477 -0.642473 -0.611202 -0.589863 -0.562139 -0.553724 -0.528528 -0.522852 -0.518500 -0.498010 -0.483610 -0.481109 -0.476874 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29.116858 29.116874 22.047088 22.046824 22.043908 22.046209 15.955430 15.954032 15.954004 15.956286 15.952899 15.954167 15.953970 15.955262 15.956502 15.958274 15.958036 15.958352 15.958860 15.957717 2.474578 2.489554 2.208975 2.581972 2.813492 1.731805 1.810500 1.934982 1.520632 1.651774 1.509728 1.433334 2.053562 1.503807 1.825176 1.548800 1.525573 1.906020 1.642091 1.695569 1.210200 1.813241 2.330149 1.639465 1.714441 1.966661 1.559367 1.706495 2.357478 1.079281 1.255942 1.239677 1.969662 1.222893 1.205136 1.471670 1.126995 1.050046 1.069999 1.438451 1.198610 1.191654 1.291814 1.163379 1.152431 1.185972 1.107293 1.323114 1.348101 1.338992 2.033568 1.904429 1.543010 1.644928 2.380769 2.338596 2.384906 2.331510 2.584432 1.725923 2.461752 2.409046 1.690100 1.953428 2.016879 2.941669 1.519694 1.962456 2.798094 2.004623 1.213520 1.345660 1.191696 1.264569 1.427563 1.622518 1.240631 1.282005 1.613518 1.241679 1.496094 1.731286 1.611999 1.939501 1.459675 1.396373 1.140793 1.886023 2.168971 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2.583719 2.683130 2.720084 2.780120 3.024119 3.438701 3.254935 3.785326 3.234186 3.630721 3.118389 3.957223 4.756458 4.826230 5.326462 5.368020 57.414163 57.418936 57.416366 57.413262 57.403893 57.413003 57.393511 57.395839 57.398685 57.383958 57.378353 57.383885 57.389442 57.383693 80.066184 80.066905 80.090832 80.045822 105.850763 105.851451 105.838492 105.837303 1.058995474361D+03 PT5508.100S 2017-11-27T22:36:00.000+01:00 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 40 41 42 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.166646 -0.249325 -0.189020 -0.185916 0.002722 -0.445805 0.043530 0.029061 -0.363446 -0.392523 -0.345881 -0.524829 -0.360554 0.150235 -0.706766 -0.814773 0.314387 0.201121 -0.282827 -0.520097 0.414209 -0.365687 0.196131 0.209708 0.204317 0.217722 0.190289 0.187575 0.231609 0.218270 0.198471 0.197961 0.213011 0.213477 0.221037 0.252334 0.260868 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1.77404 22.21267 22.41671 22.50682 22.52509 22.54594 22.57466 22.59600 22.61348 22.61847 22.64371 22.65817 22.66864 22.67254 22.72874 31.32433 31.35308 31.47443 31.50610 41.44500 41.44908 41.53980 41.56568 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 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0.000003733 -0.000017307 -0.000008432 0.000023966 0.000040565 -0.000004120 0.000004045 -0.000006947 -0.000003858 0.000008419 -0.000011214 -0.000006293 -0.000009236 0.000000375 288.1741999999998 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219570 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20638.inp" -scrdir="/scratch/" chk=000219570-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 000219570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0 1 1 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 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| 0.000136 0.000045 0.105881 0.026505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.599864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.4464145886 260 608 260 82 82 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 42 42 42 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 0 0 0 288.1741999999998 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277913 0.000000 6.277468 7.176135 0.000000 4.801699 6.318367 2.285953 0.000000 5.631475 3.909380 6.967950 7.380374 0.000000 4.232299 2.602292 6.384125 6.408175 1.399709 0.000000 1.287019 1.318067 6.063061 5.032719 4.347013 2.947364 0.000000 5.026439 6.106639 1.294849 1.292743 6.490685 5.687034 4.921778 0.000000 8.527422 6.679262 9.518102 10.202767 3.660455 4.707603 7.311744 9.247792 0.000000 8.657368 6.609125 10.072880 10.689172 3.501137 4.669149 7.403485 9.746062 1.544574 0.000000 9.642254 7.806440 10.747264 11.406928 5.149646 6.084148 8.485200 10.486650 1.545424 2.574682 0.000000 7.841910 5.840041 9.129745 9.750368 2.412761 3.695691 6.561163 8.794514 2.595113 1.557885 3.973995 0.000000 9.883728 8.292340 10.557897 11.263549 5.866170 6.646692 8.806391 10.362042 2.580573 3.959232 1.546004 5.175598 0.000000 6.354955 4.327068 8.288030 8.622802 1.322439 2.312980 5.081531 7.780613 3.174190 2.567435 4.586920 1.513098 5.591344 0.000000 11.158495 9.573433 11.960649 12.630765 7.357669 8.101101 10.132340 11.767591 3.958934 5.149935 2.575275 6.514824 1.543908 6.986799 0.000000 6.079920 3.838868 9.170105 9.157676 2.515490 2.802006 4.902658 8.486113 3.978292 3.237045 5.112600 2.614107 6.185584 1.519033 7.425250 0.000000 3.702858 2.860600 5.040187 5.059950 2.399233 1.374213 2.545286 4.312845 5.620559 5.796479 6.983544 4.811974 7.319731 3.574202 8.795827 4.174503 0.000000 2.376088 2.389065 4.792185 4.180478 3.739964 2.463964 1.460765 3.769723 6.850655 7.059400 8.121401 6.129857 8.361865 4.776869 9.774787 5.045163 1.446974 0.000000 4.840593 4.290859 4.165301 4.809356 2.802937 2.442697 3.826251 3.775692 5.718202 6.032244 7.110300 5.025794 7.324638 4.124032 8.839847 5.100898 1.435410 2.464850 0.000000 2.734697 3.644052 3.633088 2.768612 4.888924 3.749495 2.446222 2.476829 7.910932 8.241851 9.164502 7.301483 9.248029 6.038489 10.655834 6.430058 2.489949 1.412329 2.841207 0.000000 4.133333 4.809282 2.369355 2.376143 5.053704 4.213977 3.734120 1.473099 7.934878 8.359170 9.215902 7.395066 9.212439 6.329093 10.652674 7.013144 2.839773 2.423112 2.434062 1.398690 0.000000 5.018007 5.081104 2.774746 3.663771 4.193920 3.714251 4.287361 2.502730 6.934454 7.360830 8.263704 6.382133 8.306233 5.514896 9.790043 6.452312 2.463008 2.827685 1.390986 2.462461 1.424979 0.000000 8.795599 7.096875 9.023718 9.938924 3.720154 4.869908 7.569389 8.896135 1.109625 2.177674 2.182074 2.818171 2.808457 3.532230 4.249859 4.640012 5.589236 6.901552 5.405548 7.829442 7.658528 6.531497 0.000000 7.535710 5.753655 8.833051 9.348155 3.133666 3.939496 6.353098 8.463948 1.109120 2.185490 2.180104 2.832077 2.810685 2.837735 4.247801 3.533854 4.815245 5.945673 5.055470 7.015471 7.137083 6.259664 1.772113 0.000000 8.614503 6.461382 10.702190 11.114675 3.939861 4.899077 7.405152 10.260809 2.182688 1.109468 2.799470 2.198885 4.248558 2.803474 5.263835 2.907435 6.143651 7.278801 6.606931 8.549678 8.835206 7.964521 3.095564 2.552648 0.000000 9.716429 7.666236 10.830792 11.588262 4.400831 5.654579 8.452439 10.591888 2.179542 1.108135 2.810303 2.172792 4.247865 3.492204 5.272515 4.178027 6.744147 8.055736 6.852267 9.204377 9.234412 8.152214 2.526235 3.098174 1.773147 0.000000 10.608309 8.721751 11.478090 12.267591 5.806838 6.876255 9.419572 11.292390 2.182529 2.799882 1.110321 4.256231 2.179698 5.164729 2.802673 5.751624 7.797947 9.009700 7.831859 10.049943 10.030531 8.991310 2.542524 3.096917 3.111145 2.578381 0.000000 9.583213 7.663503 11.321811 11.786561 5.446616 6.247466 8.467168 10.947989 2.182200 2.809752 1.110489 4.266895 2.179726 4.715875 2.799007 4.902320 7.257744 8.294047 7.588940 9.422838 9.631500 8.789657 3.098306 2.535967 2.576691 3.147218 1.776106 0.000000 8.090525 6.274565 8.574784 9.431572 2.462353 3.859267 6.805207 8.382868 2.807006 2.191696 4.253025 1.104718 5.275609 2.138788 6.682622 3.520430 4.732341 6.143366 4.625910 7.169582 7.055706 5.901952 2.576368 3.121032 3.108331 2.544720 4.454500 4.790835 0.000000 8.355602 6.292735 9.849387 10.434871 3.154310 4.334494 7.094657 9.500080 3.530507 2.183223 4.751992 1.109488 6.079728 2.142301 7.325548 2.841242 5.492078 6.758677 5.762973 7.959090 8.098082 7.112490 3.785892 3.861883 2.547997 2.431770 4.872103 4.934408 1.788896 0.000000 10.124145 8.638732 10.123324 11.034662 5.907343 6.768067 9.029010 10.058569 2.808160 4.243434 2.178318 5.289791 1.109085 5.803782 2.181846 6.632195 7.302578 8.411429 7.090170 9.187050 8.984144 7.980734 2.579272 3.135331 4.779278 4.430088 2.531577 3.093441 5.155631 6.229084 0.000000 9.039119 7.564382 9.937719 10.489845 5.547884 6.122384 8.025029 9.662577 2.804542 4.248006 2.178937 5.294807 1.109164 5.404007 2.182022 5.908061 6.715982 7.633516 6.813348 8.489567 8.528756 7.744965 3.123522 2.577930 4.449460 4.782436 3.093826 2.535657 5.444227 6.275130 1.774318 0.000000 11.119575 9.476000 12.484744 12.979163 7.595643 8.247362 10.132203 12.186626 4.282717 5.312180 2.844603 6.734896 2.198743 7.104963 1.106509 7.315754 9.032917 9.933030 9.245444 10.889286 11.023636 10.249787 4.814848 4.469307 5.191734 5.502747 3.169472 2.615087 7.071675 7.485405 3.108646 2.547661 0.000000 12.023509 10.358153 12.635190 13.427260 7.861975 8.739178 10.949052 12.505973 4.282419 5.304679 2.840634 6.727664 2.198179 7.412908 1.106498 7.912829 9.479397 10.546167 9.452421 11.445160 11.382459 10.430623 4.476774 4.812755 5.474610 5.192982 2.614694 3.158079 6.847759 7.442793 2.549172 3.108470 1.785883 0.000000 11.475767 10.057042 11.991225 12.681955 7.981905 8.640103 10.510759 11.843332 4.777989 6.090284 3.538531 7.370679 2.203646 7.753473 1.105374 8.235928 9.200299 10.108877 9.173884 10.880786 10.823412 10.004549 4.935693 4.936952 6.256998 6.259183 3.817551 3.816738 7.457157 8.244571 2.528114 2.530692 1.786805 1.786871 0.000000 5.580924 3.367177 9.054224 8.881169 2.859097 2.790329 4.467432 8.293945 5.031815 4.246309 6.213807 3.373687 7.259743 2.184394 8.517284 1.108195 4.072730 4.759229 5.128838 6.145413 6.838435 6.414936 5.608220 4.555069 3.949429 5.122062 6.840184 6.006094 4.166101 3.392926 7.672555 6.936233 8.399627 9.018205 9.306431 0.000000 7.096363 4.829289 10.217813 10.254145 3.399456 3.879834 5.953871 9.565884 4.038547 3.000947 4.986134 2.664140 6.238705 2.170134 7.350142 1.100498 5.253646 6.144077 6.107623 7.529337 8.092988 7.478001 4.812842 3.836953 2.407020 3.777230 5.481397 4.649596 3.727468 2.596481 6.765567 6.109634 7.164016 7.730885 8.255446 1.784041 0.000000 5.666403 3.440901 9.143502 8.976154 2.898315 2.862348 4.553461 8.386358 3.996590 3.610299 4.955656 3.341672 5.855599 2.188446 7.031073 1.108380 4.155980 4.849774 5.206440 6.238465 6.929349 6.498459 4.767137 3.324973 3.159101 4.648200 5.751360 4.624707 4.205276 3.777071 6.409253 5.418649 6.831747 7.643724 7.774490 1.781516 1.782974 0.000000 3.767008 1.768672 7.046360 6.760052 2.169322 1.039899 2.513476 6.208421 5.111195 4.968183 6.375818 4.107932 6.994284 2.602477 8.367966 2.476088 2.047910 2.596061 3.353257 4.001505 4.755580 4.509331 5.468390 4.286352 4.966699 6.000268 7.212606 6.358954 4.506342 4.630651 7.264753 6.413132 8.378401 9.049528 8.936454 2.268679 3.568513 2.341498 0.000000 5.805056 4.944338 4.843151 5.788774 2.415525 2.645270 4.701145 4.671034 5.030560 5.320523 6.462701 4.307438 6.746210 3.688209 8.283233 4.910838 2.163933 3.443203 1.091249 3.932132 3.437014 2.171413 4.588040 4.534666 6.025867 6.039689 7.081600 7.042420 3.743070 5.066633 6.428800 6.378042 8.761815 8.798632 8.667114 5.087296 5.812809 5.152198 3.673898 0.000000 2.377684 3.952520 3.985586 2.450317 5.863905 4.635002 2.639324 2.701518 8.854209 9.185974 10.058358 8.271657 10.104790 6.947296 11.466855 7.180905 3.478234 2.175015 3.934135 1.092931 2.173396 3.456262 8.829132 7.914270 9.420747 10.176941 10.980954 10.252719 8.201020 8.902749 10.091835 9.287552 11.646320 12.301796 11.656759 6.818994 8.275086 6.912850 4.707664 5.025049 0.000000 6.075428 6.160839 2.425923 3.980919 4.854096 4.611308 5.379202 2.696881 7.302409 7.791542 8.605300 6.835907 8.569898 6.166150 10.041793 7.249821 3.462284 3.920224 2.172053 3.437858 2.175050 1.093088 6.746598 6.736105 8.505057 8.484688 9.255198 9.241525 6.202336 7.570454 8.109117 8.085365 10.602776 10.621667 10.203807 7.275401 8.228154 7.355156 5.483150 2.533161 4.340445 0.000000 C14H20N4O4 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 0 0 0 288.1741999999998 AuxInfo=1/0/N:15,16,13,11,9,10,12,22,19,20,14,21,17,18,5,6,8,7,3,4,1,2/E:(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:42O1O1O1O1N2NNNCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s5s12;s13;s14;s6;s7s17;s17;s18;s8s20;s19s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s6;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3664600 0.1049416 0.0940964 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= 14878 NPrTT= 75988 LenC2= 11835 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.28D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.19215977179 -1063.33840066897 -0.146240897182 -1061.59890131629 1.739499352680 -1061.55254153938 0.046359776910 -1061.55256938390 -0.000027844525 -1059.85989964636 1.692669737540 -1061.01257690687 -1.152677260505 -1047.34483377857 13.667743128294 -1061.71566505423 -14.370831275657 -1063.58440459033 -1.868739536103 -1063.46831658275 0.116088007585 -1063.07151712293 0.396799459820 -1063.81935339727 -0.747836274345 -1063.81596669645 0.003386700827 -1063.86319995275 -0.047233256303 -1063.88049313668 -0.017293183927 -1063.88161234659 -0.001119209915 -1063.88170972727 -0.000097380681 -1063.88171796952 -0.000008242248 -1063.88171892729 -0.000000957769 -1063.88171924954 -0.000000322251 -1063.88171940945 -0.000000159906 -1063.88171947104 -0.000000061594 -1063.88171950108 -0.000000030038 -1063.88171950677 -0.000000005689 -1063.88171950749 -0.000000000722 -1063.88171950759 -0.000000000098 -1063.88171950758 0.000000000010 -1063.88171950760 -0.000000000020 -1063.88171951 29 1.058996004054e+03 -5.911018177559e+03 2.073694039409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541525. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.37D+03 2.88D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.04D+03 7.91D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.58D+00 1.36D-01. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.74D-03 4.31D-03. 79 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.64D-07 5.49D-05. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.71D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.16D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.301 58.144 219.340 40.877 -31.508 163.367 715.425 150.845 487.599 153.025 -138.995 351.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3756.400S 2017-11-27T22:51:58.000+01:00 -18.81464 -18.81359 -18.79994 -18.79961 -14.22564 -14.21193 -14.08934 -14.05985 -10.01068 -9.99912 -9.98514 -9.97825 -9.96055 -9.95539 -9.94532 -9.92920 -9.92310 -9.91471 -9.90150 -9.89769 -9.89648 -9.88603 -1.12025 -1.10872 -0.97247 -0.96028 -0.95339 -0.85584 -0.81709 -0.77537 -0.74787 -0.73456 -0.71415 -0.69088 -0.67357 -0.66047 -0.64247 -0.61120 -0.58986 -0.56213 -0.55372 -0.52852 -0.52285 -0.51849 -0.49800 -0.48359 -0.48110 -0.47687 -0.47172 -0.46949 -0.44722 -0.43861 -0.42946 -0.42689 -0.42498 -0.41441 -0.40394 -0.40206 -0.39414 -0.38771 -0.38477 -0.36118 -0.35765 -0.35658 -0.34922 -0.34721 -0.32748 -0.31283 -0.29943 -0.29387 -0.29132 -0.28405 -0.28368 -0.28347 -0.28031 -0.27699 -0.26653 -0.26373 -0.25755 -0.24619 -0.23879 -0.22030 -0.15244 -0.13810 -0.07839 -0.06111 -0.03626 0.03172 0.04326 0.06268 0.06667 0.07258 0.07394 0.08547 0.09152 0.09347 0.10200 0.10624 0.11941 0.12145 0.12593 0.12742 0.13110 0.13545 0.13762 0.14284 0.14898 0.15193 0.15606 0.15716 0.16322 0.16542 0.17205 0.17710 0.17910 0.18113 0.19071 0.19666 0.20029 0.21263 0.21478 0.22006 0.22609 0.23201 0.23432 0.24376 0.24816 0.25623 0.26659 0.27016 0.27358 0.27775 0.28588 0.29270 0.29661 0.29698 0.30331 0.31018 0.31334 0.32792 0.33095 0.33654 0.33679 0.34107 0.35079 0.35465 0.35961 0.36529 0.36820 0.37089 0.37494 0.38694 0.39407 0.40420 0.42057 0.42958 0.43719 0.44191 0.44753 0.46051 0.46519 0.47389 0.48278 0.48552 0.49437 0.49735 0.50624 0.51159 0.52529 0.52975 0.54033 0.54956 0.55918 0.58109 0.59560 0.59807 0.60548 0.61824 0.62998 0.64069 0.66214 0.66651 0.66979 0.67558 0.68474 0.69441 0.72196 0.73963 0.75971 0.79315 0.80195 0.81755 0.83613 0.84960 0.86935 0.88579 0.89681 0.91188 0.92017 0.93942 0.94979 0.95846 0.97492 0.97952 0.99621 1.00241 1.01160 1.02421 1.03482 1.05674 1.06304 1.07696 1.07775 1.08455 1.09874 1.10517 1.12995 1.13679 1.14919 1.17023 1.17680 1.18809 1.20744 1.23062 1.27456 1.29685 1.32467 1.33637 1.37368 1.38184 1.42436 1.44452 1.47415 1.49987 1.55512 1.59346 1.73810 1.77402 22.21269 22.41672 22.50681 22.52511 22.54596 22.57466 22.59602 22.61350 22.61846 22.64371 22.65816 22.66865 22.67255 22.72876 31.32435 31.35309 31.47445 31.50612 41.44501 41.44908 41.53982 41.56568 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 40 41 42 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.188529 -0.272623 -0.212488 -0.207234 -0.019688 -0.437271 0.023171 0.015760 -0.360040 -0.383165 -0.339948 -0.522740 -0.357010 0.178291 -0.692753 -0.801914 0.302235 0.260359 -0.297139 -0.498247 0.445458 -0.368418 0.194145 0.203348 0.198731 0.216853 0.186575 0.184406 0.233412 0.220000 0.196707 0.195842 0.209691 0.209874 0.218729 0.252494 0.253562 0.253824 0.377178 0.300698 0.335552 0.292311 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 O O O O N N N N C C C C C C C C C C C C C C -0.188529 -0.272623 -0.212488 -0.207234 -0.019688 -0.060093 0.023171 0.015760 0.037454 0.032419 0.031033 -0.069328 0.035538 0.178291 -0.054459 -0.042033 0.302235 0.260359 0.003559 -0.162694 0.445458 -0.076108 0.00000 -3.52056443e+00 -6.85528636e-01 -1.04693040e+00 3.48301050e+02 5.81440086e+01 2.19339910e+02 4.08771984e+01 -3.15075465e+01 1.63366508e+02 -16.1009 -5.3687 -2.9017 0.0006 0.0008 0.0010 8.9580 16.7755 23.8803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2504 15.9700 22.4850 48.5422 52.9976 62.1837 67.5430 78.3448 98.2423 113.9726 118.1345 138.8444 143.7241 158.1875 164.4200 218.0408 228.3920 233.6552 256.0011 267.0683 315.2576 320.5530 349.7326 363.3620 387.2001 400.9680 436.7222 442.8293 486.3347 505.0613 515.1415 531.6585 574.1900 610.4807 644.9743 652.3611 674.8541 706.2267 719.4062 725.5832 741.2693 753.0316 779.1084 815.3359 831.0179 853.5827 861.1772 864.0782 889.0988 890.7938 945.0351 963.6264 983.3533 989.8882 1009.6695 1011.8952 1022.7936 1040.5798 1053.2234 1072.3476 1077.6703 1100.0120 1108.9654 1117.2673 1136.6913 1165.7981 1190.2421 1200.8958 1211.9025 1232.4120 1247.7553 1257.4758 1268.6829 1283.1142 1288.4389 1301.9224 1309.7462 1321.7003 1339.7615 1348.8032 1355.3181 1360.8968 1385.9763 1388.7173 1390.5531 1447.8328 1451.3532 1458.9031 1459.6708 1463.2118 1468.5905 1475.9119 1478.8114 1480.7027 1483.8575 1487.4364 1517.0963 1574.1596 1586.1305 1623.9083 2952.0987 2961.2710 2967.0362 2967.9234 2971.3260 2972.5625 2978.4572 2989.9678 3007.4417 3024.3272 3039.4990 3042.0262 3063.6803 3068.6675 3072.7966 3109.9763 3179.6581 3189.1224 3201.0495 3236.8684 2.4556 4.8383 2.4866 6.7536 3.6791 9.7284 5.1214 6.5664 2.5060 2.3584 2.3955 1.4210 3.1257 9.3634 5.1678 3.5929 3.9870 1.1214 3.0406 4.6665 4.6290 6.4456 3.7343 5.2934 5.1458 4.8233 3.1221 3.8487 4.0443 7.7243 3.5598 4.1511 2.6371 5.5370 5.8156 7.8961 8.9509 7.8075 1.0989 4.8324 1.3085 12.0886 2.3241 1.1824 1.6239 3.4156 1.6856 1.4249 2.2594 4.0157 1.3842 1.4055 1.8802 1.9445 2.2762 1.3238 2.3665 2.1843 2.0774 2.2918 2.2974 3.8453 1.9021 2.1033 1.3611 8.8003 1.5230 1.4048 4.7445 1.8977 1.4881 1.2749 2.1306 1.0534 1.1588 2.0288 1.3806 1.5180 3.4546 1.6288 1.8940 4.7035 4.1735 1.2105 1.2170 4.1579 1.1742 1.2333 1.1588 1.0900 1.0716 1.0658 1.0503 1.1748 1.7945 1.0905 3.3900 5.7565 5.9500 7.3068 1.0589 1.0594 1.0577 1.0426 1.0593 1.0371 1.0630 1.0975 1.1001 1.1032 1.0979 1.1031 1.0976 1.1007 1.0992 1.0959 1.0896 1.0919 1.0961 1.0787 0.0001 0.0007 0.0007 0.0094 0.0061 0.0222 0.0138 0.0237 0.0143 0.0180 0.0197 0.0161 0.0380 0.1380 0.0823 0.1006 0.1225 0.0361 0.1174 0.1961 0.2711 0.3902 0.2691 0.4118 0.4545 0.4569 0.3508 0.4447 0.5636 1.1609 0.5566 0.6913 0.5122 1.2158 1.4254 1.9799 2.4018 2.2943 0.3351 1.4990 0.4236 4.0388 0.8312 0.4631 0.6607 1.4663 0.7365 0.6268 1.0523 1.8774 0.7284 0.7690 1.0712 1.1226 1.3672 0.7986 1.4586 1.3935 1.3578 1.5527 1.5720 2.7414 1.3782 1.5469 1.0362 7.0469 1.2712 1.1936 4.1056 1.6982 1.3650 1.1877 2.0205 1.0218 1.1335 2.0261 1.3954 1.5624 3.6534 1.7459 2.0498 5.1324 4.7235 1.3755 1.3865 5.1352 1.4572 1.5465 1.4547 1.3749 1.3617 1.3679 1.3533 1.5175 2.3279 1.4216 4.5971 8.4044 8.8195 11.3528 5.4368 5.4736 5.4863 5.4108 5.5100 5.3992 5.5561 5.7810 5.8624 5.9451 5.9759 6.0142 6.0697 6.1070 6.1152 6.2449 6.4906 6.5433 6.6174 6.6587 0.0808 0.6081 0.2802 0.4932 0.5378 0.3403 0.4251 0.7838 1.7447 0.4937 0.1041 0.7196 4.2433 2.2654 2.7529 5.9976 0.6525 0.0980 2.1918 0.2315 0.1324 1.2167 1.0712 0.1833 0.5327 0.7979 0.5005 0.7913 2.9415 6.9665 12.9568 17.2944 9.1826 1.5575 2.3929 16.2679 10.2660 7.9244 10.0790 1.2805 0.4430 10.7111 0.5973 92.8697 3.9131 5.7337 3.6033 24.7000 2.8824 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