Gaussian 09 GINC-KIMIK2034 CBGUSER 000271703 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.16349999999983 0 1 AuxInfo=1/0/N:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10484.inp" -scrdir="/scratch/" chk=000271703.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 000271703 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 11 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 10 11 22 23 12 24 25 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 21 37 20 38 21 39 1.2161 1.2377 1.2209 1.2205 1.386 1.3061 1.3735 1.0586 1.4503 1.4666 1.5354 1.5117 1.1099 1.1137 1.5351 1.1069 1.1087 1.5094 1.5263 1.1078 1.1083 1.5255 1.1121 1.1129 1.096 1.0964 1.0966 1.097 1.1036 1.0987 1.4387 1.4383 1.4138 1.3667 1.0962 1.3857 1.1058 1.429 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 10 10 10 11 11 22 9 9 9 12 12 24 5 5 9 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 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 11 22 23 22 23 23 12 24 25 24 25 25 9 13 13 14 26 27 26 27 27 15 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 39 120.4905 118.9282 120.7603 120.076 123.0288 118.9062 118.0649 124.8469 117.5416 117.6115 111.0763 110.7938 109.5201 109.1614 110.7759 105.3689 111.1257 110.5002 109.6573 109.7714 109.8002 105.8504 114.7954 128.1234 117.0764 111.4789 110.0567 109.9435 109.7116 109.6476 105.847 113.1777 110.1397 109.2752 109.1028 110.184 104.6139 111.8414 111.746 111.1142 107.3973 107.2752 107.2143 112.0907 112.632 110.9138 107.6395 107.0645 106.1551 119.9443 121.8794 118.1677 123.3612 117.0164 119.6213 121.2386 118.0688 120.6925 120.4086 119.2118 120.3795 120.326 119.1036 120.5703 119.9857 121.6072 118.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 5 5 5 9 9 9 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 13 17 18 17 18 16 19 16 19 19 21 19 21 12 24 25 12 24 25 12 24 25 5 13 5 13 5 13 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 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 39 173.9899 -11.5823 179.2021 -1.6266 176.3866 -4.7008 1.9197 -179.1676 -179.5941 0.0054 0.2985 179.8981 -179.85 -0.0033 0.1912 -179.9621 178.9593 56.8441 -59.4638 57.4511 -64.6641 179.028 -58.3602 179.5246 63.2167 107.5467 -71.7211 -129.9948 50.7374 -14.4054 166.3268 179.9556 -58.0715 58.1421 -57.5069 64.466 -179.3204 58.4622 -179.5649 -63.3513 58.5849 -178.9901 -64.6002 -122.2601 0.1649 114.5549 60.3965 -60.0459 -179.7539 -61.7755 177.782 58.074 -177.6189 61.9387 -57.7693 47.3646 -74.2048 166.9771 -75.6359 162.7947 43.9765 170.0464 48.477 -70.3411 -2.4419 177.9685 178.6055 -0.9842 -178.1145 1.9832 0.8167 -179.0856 -179.166 0.7387 0.4493 -179.646 -0.0997 179.8839 179.8001 -0.2163 -179.8686 0.2869 0.2278 -179.6167 179.6845 -0.2996 -0.4691 179.5468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10788 LenP2D= 33820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00296 0.00302 0.00418 0.00555 0.00621 0.00811 0.01144 0.01149 0.01401 0.01527 0.01624 0.01699 0.01769 0.01885 0.01942 0.02034 0.02085 0.02124 0.02241 0.03524 0.03528 0.04037 0.04151 0.04556 0.04798 0.04829 0.05368 0.05417 0.05493 0.05510 0.05548 0.05598 0.06028 0.08236 0.08326 0.09243 0.09354 0.09603 0.09808 0.12133 0.12199 0.12839 0.13000 0.15374 0.15743 0.15977 0.15997 0.16000 0.16000 0.16001 0.16002 0.16028 0.16337 0.19470 0.21837 0.21894 0.21961 0.22261 0.22510 0.23038 0.23812 0.24520 0.24968 0.24997 0.25000 0.25015 0.25097 0.25235 0.25674 0.28888 0.29010 0.29790 0.30113 0.30847 0.31266 0.32204 0.32294 0.32381 0.32461 0.32685 0.32758 0.32789 0.32842 0.32960 0.33088 0.33389 0.33850 0.33863 0.33985 0.34071 0.34090 0.34108 0.34129 0.36183 0.37212 0.38394 0.39007 0.40413 0.42241 0.44389 0.46730 0.49276 0.50859 0.51214 0.59908 0.71610 0.89325 0.95029 0.96337 1.09652 RFO step: Lambda=-1.23275984D-07. 1 2 3 0.00102722 0.00000108 0.00000000 0.00000044 0.00000021 0.00000021 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 2.43201 2.49218 2.44712 2.44305 2.64504 2.49970 2.59538 1.96421 2.75913 2.78325 2.94072 2.86023 2.09738 2.08758 2.92213 2.09604 2.09309 2.87936 2.91681 2.09589 2.09497 2.94286 2.08624 2.09526 2.09072 2.09028 2.08836 2.08715 2.08661 2.08576 2.73519 2.71296 2.66908 2.62813 2.06213 2.64301 2.06534 2.69334 2.06564 2.04053 2.08981 2.17981 2.01357 2.12745 2.08727 2.06847 2.16601 2.05259 2.06458 1.97220 1.89536 1.90755 1.90472 1.90156 1.88031 1.95802 1.92210 1.90200 1.90397 1.91349 1.86178 2.02311 2.19014 2.06980 1.96451 1.90648 1.90550 1.91426 1.91320 1.85674 1.95704 1.89614 1.94456 1.90132 1.90904 1.85228 1.93906 1.93811 1.94324 1.87883 1.88106 1.88078 1.93648 1.95314 1.92134 1.88332 1.88702 1.88027 2.12360 2.10786 2.05172 2.13232 2.03747 2.11340 2.11607 2.04453 2.12259 2.07843 2.09407 2.11068 2.07962 2.08454 2.11903 2.08772 2.12042 2.07504 3.13453 -0.00680 -3.13130 0.02840 3.13750 -0.00192 -0.00433 3.13944 3.13614 -0.00619 -0.00677 3.13408 -3.14078 0.00061 0.00085 -3.14094 3.10828 0.98402 -1.05259 0.99242 -1.13184 3.11473 -1.05445 3.10448 1.06787 1.86381 -1.29458 -2.30882 0.81597 -0.26003 2.86477 3.13716 -1.01528 1.00847 -1.01143 1.11931 -3.14012 1.02143 -3.13101 -1.10726 1.39964 -2.78112 -0.74669 -1.72340 0.37902 2.41345 1.04676 -1.04380 -3.13961 -1.07957 3.11305 1.01724 -3.11210 1.08053 -1.01529 1.02615 -1.07847 3.11429 -1.07326 3.10530 1.01488 -3.09077 1.08779 -1.00264 -0.00072 -3.14154 3.13876 -0.00206 3.14078 -0.00086 0.00128 -3.14037 -3.13922 0.00137 0.00165 -3.14095 -0.00010 3.14152 3.14155 -0.00002 3.14098 -0.00041 0.00040 -3.14099 3.14143 -0.00019 -0.00037 3.14119 0.00000 -0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 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-0.00005 0.00003 0.00001 0.00005 -0.00011 -0.00010 0.00019 -0.00006 0.00005 0.00002 -0.00002 0.00001 0.00001 0.00043 0.00002 -0.00030 -0.00016 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00012 0.00001 -0.00004 0.00003 -0.00005 0.00002 0.00003 -0.00013 0.00008 0.00006 -0.00004 0.00008 -0.00003 -0.00009 0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00004 0.00063 0.00230 -0.00086 0.00073 0.00057 0.00062 -0.00095 -0.00091 -0.00025 -0.00034 -0.00032 -0.00041 0.00003 0.00001 -0.00009 -0.00012 0.00033 0.00031 0.00025 0.00022 0.00021 0.00015 0.00014 0.00013 0.00006 0.00037 -0.00110 0.00042 -0.00106 0.00062 -0.00085 0.00014 0.00010 0.00015 0.00017 0.00013 0.00018 0.00025 0.00022 0.00026 -0.00149 -0.00141 -0.00165 0.00014 0.00022 -0.00002 0.00013 0.00013 0.00013 0.00013 0.00012 0.00013 0.00012 0.00012 0.00012 -0.00028 -0.00038 -0.00040 -0.00048 -0.00057 -0.00059 -0.00033 -0.00043 -0.00044 -0.00021 -0.00011 -0.00025 -0.00015 0.00006 -0.00015 0.00010 -0.00011 0.00021 0.00005 0.00012 -0.00004 -0.00002 -0.00003 0.00020 0.00018 -0.00005 -0.00003 0.00011 0.00014 0.00000 0.00002 -0.00002 -0.00001 2.43203 2.49210 2.44712 2.44306 2.64506 2.49969 2.59531 1.96428 2.75908 2.78309 2.94078 2.86019 2.09731 2.08760 2.92214 2.09603 2.09309 2.87936 2.91680 2.09587 2.09496 2.94285 2.08625 2.09530 2.09068 2.09025 2.08832 2.08710 2.08656 2.08575 2.73508 2.71295 2.66914 2.62811 2.06215 2.64306 2.06531 2.69335 2.06563 2.04068 2.08979 2.17972 2.01367 2.12742 2.08731 2.06845 2.16590 2.05266 2.06463 1.97195 1.89543 1.90747 1.90489 1.90159 1.88038 1.95793 1.92216 1.90196 1.90400 1.91350 1.86183 2.02299 2.19004 2.06999 1.96445 1.90653 1.90552 1.91424 1.91321 1.85674 1.95747 1.89616 1.94427 1.90116 1.90910 1.85220 1.93906 1.93811 1.94324 1.87883 1.88106 1.88078 1.93650 1.95324 1.92123 1.88333 1.88698 1.88030 2.12356 2.10788 2.05175 2.13218 2.03755 2.11346 2.11603 2.04461 2.12255 2.07834 2.09415 2.11069 2.07961 2.08453 2.11904 2.08775 2.12034 2.07509 3.13516 -0.00450 -3.13216 0.02912 3.13807 -0.00130 -0.00528 3.13853 3.13590 -0.00653 -0.00708 3.13368 -3.14075 0.00062 0.00076 -3.14106 3.10860 0.98433 -1.05234 0.99264 -1.13163 3.11488 -1.05431 3.10461 1.06793 1.86418 -1.29568 -2.30841 0.81491 -0.25941 2.86391 3.13730 -1.01518 1.00862 -1.01126 1.11944 -3.13994 1.02168 -3.13080 -1.10700 1.39815 -2.78253 -0.74835 -1.72326 0.37924 2.41343 1.04689 -1.04367 -3.13948 -1.07945 3.11318 1.01736 -3.11197 1.08065 -1.01516 1.02587 -1.07885 3.11389 -1.07374 3.10473 1.01428 -3.09110 1.08736 -1.00308 -0.00093 3.14153 3.13851 -0.00222 3.14084 -0.00101 0.00138 -3.14047 -3.13901 0.00142 0.00176 -3.14099 -0.00012 3.14149 -3.14144 0.00017 3.14093 -0.00043 0.00051 -3.14085 3.14143 -0.00017 -0.00039 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.004587 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.519472e-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 11 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 10 11 22 23 12 24 25 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 21 37 20 38 21 39 1.287 1.3188 1.295 1.2928 1.3997 1.3228 1.3734 1.0394 1.4601 1.4728 1.5562 1.5136 1.1099 1.1047 1.5463 1.1092 1.1076 1.5237 1.5435 1.1091 1.1086 1.5573 1.104 1.1088 1.1064 1.1061 1.1051 1.1045 1.1042 1.1037 1.4474 1.4356 1.4124 1.3907 1.0912 1.3986 1.0929 1.4253 1.0931 -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 = -0.0001|-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 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 10 10 10 11 11 22 9 9 9 12 12 24 5 5 9 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 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 11 22 23 22 23 23 12 24 25 24 25 25 9 13 13 14 26 27 26 27 27 15 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 39 116.9139 119.7372 124.894 115.3688 121.8937 119.5918 118.5144 124.1033 117.605 118.2917 112.9987 108.596 109.2945 109.1322 108.9514 107.7338 112.186 110.1284 108.9768 109.0895 109.6347 106.6721 115.9155 125.486 118.5907 112.5583 109.2334 109.1772 109.6792 109.6181 106.3833 112.1302 108.641 111.4153 108.9376 109.3801 106.1276 111.1001 111.0455 111.3396 107.649 107.7767 107.761 110.952 111.9067 110.0848 107.9062 108.1185 107.7318 121.6736 120.7714 117.5549 122.1727 116.7386 121.0887 121.242 117.1428 121.6152 119.0855 119.9815 120.933 119.1534 119.4353 121.4113 119.6176 121.4911 118.8913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 5 5 5 9 9 9 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 13 17 18 17 18 16 19 16 19 19 21 19 21 12 24 25 12 24 25 12 24 25 5 13 5 13 5 13 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 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 18 179.5953 -0.3899 -179.4106 1.6271 179.7652 -0.1099 -0.2482 179.8767 179.6878 -0.3546 -0.3879 179.5698 -179.9534 0.0352 0.0488 -179.9627 178.0911 56.3802 -60.3092 56.8613 -64.8497 178.461 -60.4155 177.8735 61.1842 106.7882 -74.1741 -132.2859 46.7518 -14.8987 164.1391 179.7461 -58.1714 57.7812 -57.9507 64.1318 -179.9156 58.5238 -179.3937 -63.4411 80.1937 -159.3466 -42.7824 -98.7433 21.7163 138.2805 59.975 -59.8051 -179.8866 -61.855 178.3649 58.2833 -178.31 61.9099 -58.1717 58.7941 -61.7918 178.4356 -61.4934 177.9207 58.1481 -177.0883 62.3258 -57.4468 -0.0414 180.0028 179.8376 -0.1182 179.9534 -0.0495 0.0732 -179.9297 -179.8638 0.0788 0.0943 -179.9631 -0.0057 179.996 -180.0026 -0.0009 179.9651 -0.0233 0.0231 -179.9653 179.9906 -0.0111 -0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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AuxInfo=1/0/N:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277937 0.000000 6.277435 7.176520 0.000000 4.801528 6.318504 2.285957 0.000000 5.630828 3.909320 6.967165 7.379398 0.000000 4.231663 2.602447 6.383355 6.407168 1.399695 0.000000 1.286967 1.318802 6.062501 5.032014 4.346395 2.946765 0.000000 5.026231 6.106764 1.294960 1.292808 6.489605 5.685946 4.920994 0.000000 7.847575 5.852024 9.108390 9.736765 2.406385 3.696247 6.566306 8.777517 0.000000 8.628499 6.621784 9.896343 10.551140 3.426424 4.615046 7.372976 9.592525 1.556162 0.000000 6.364994 4.338863 8.288309 8.626404 1.322782 2.320573 5.091431 7.782573 1.513571 2.559897 0.000000 10.130573 8.133309 10.937528 11.797765 4.744235 6.032768 8.863881 10.764778 2.574897 1.546325 3.929349 0.000000 6.131346 3.890384 9.205195 9.200868 2.532077 2.841095 4.953722 8.525368 2.611476 3.305048 1.523692 4.685808 0.000000 11.051320 9.077357 11.878583 12.737574 5.920091 7.115690 9.820393 11.720797 3.955692 2.569974 5.129446 1.543507 5.718648 0.000000 6.095373 3.919846 9.537253 9.390159 3.316026 3.374526 5.017666 8.797402 3.530642 4.555657 2.556279 5.755095 1.557294 6.930105 0.000000 3.702855 2.861121 5.040150 5.059772 2.398436 1.373418 2.545060 4.312551 4.804514 5.700366 3.578742 7.051683 4.213494 8.106838 4.626053 0.000000 2.375692 2.389450 4.792184 4.180118 3.739594 2.463503 1.460069 3.769398 6.126895 6.981825 4.784059 8.393577 5.091577 9.394389 5.318263 1.447401 0.000000 4.840819 4.291598 4.165208 4.809259 2.802251 2.442307 3.826163 3.775429 5.007965 5.884848 4.124187 7.050486 5.130991 8.112518 5.622788 1.435637 2.465467 0.000000 2.734786 3.644667 3.632882 2.768156 4.888382 3.748931 2.445895 2.476362 7.293930 8.137799 6.044224 9.491494 6.475336 10.473149 6.681871 2.490207 1.412417 2.841549 0.000000 4.133352 4.809711 2.369324 2.376029 5.052869 4.213155 3.733612 1.472832 7.380305 8.218678 6.331772 9.442700 7.052590 10.430123 7.353817 2.839745 2.423147 2.434080 1.398623 0.000000 5.018222 5.081679 2.774893 3.663948 4.192997 3.713512 4.287077 2.502760 6.362241 7.198734 5.514861 8.308574 6.484512 9.322494 6.905342 2.462993 2.828086 1.390749 2.462788 1.425254 0.000000 8.396619 6.317996 9.925787 10.504745 3.197359 4.378032 7.134935 9.572264 1.109888 2.180609 2.150330 2.780297 2.785840 4.223696 3.314131 5.548156 6.812248 5.830289 8.020328 8.167045 7.184075 0.000000 8.092830 6.279737 8.568838 9.427345 2.471705 3.865567 6.808018 8.378058 1.104699 2.185878 2.144132 2.817566 3.512647 4.249833 4.281837 4.733977 6.144750 4.624440 7.168603 7.052497 5.898073 1.788613 0.000000 8.589966 6.482759 10.520134 10.972156 3.864453 4.844070 7.378126 10.102539 2.199974 1.109179 2.795709 2.177902 2.996050 2.792993 4.305793 6.045816 7.200212 6.458498 8.443308 8.691113 7.799801 2.551922 3.105667 0.000000 8.336394 6.486082 9.278415 9.981199 3.312611 4.419729 7.104005 9.011461 2.183908 1.107615 2.807350 2.183795 3.703082 2.805441 5.098688 5.342673 6.610812 5.422211 7.676728 7.686369 6.661701 3.092034 2.517152 1.778205 0.000000 10.536019 8.449443 11.613211 12.420237 5.174746 6.453123 9.268482 11.405311 2.797841 2.179708 4.199563 1.109096 4.764094 2.182998 5.601451 7.558938 8.884583 7.641844 10.039801 10.052147 8.939265 2.543064 3.148706 2.531900 3.096077 0.000000 10.339662 8.460626 10.512455 11.564938 4.786898 6.150788 9.061193 10.462036 2.793654 2.178619 4.215908 1.108611 5.244164 2.181849 6.240080 7.019702 8.424185 6.799692 9.414788 9.208183 7.976714 3.092928 2.581754 3.091571 2.533474 1.775594 0.000000 7.111288 4.851859 10.187833 10.237607 3.369879 3.867911 5.964889 9.542774 2.653677 2.939541 2.148436 4.186046 1.103988 5.077830 2.181713 5.236533 6.138426 6.077132 7.519127 8.071477 7.447336 2.638733 3.721350 2.330900 3.525964 4.157728 4.931928 0.000000 5.403275 3.167519 8.956893 8.752927 2.804327 2.659183 4.288375 8.179399 3.452132 3.898195 2.187395 5.382072 1.108765 6.238110 2.190996 3.948057 4.607628 5.042412 6.004941 6.721831 6.323454 3.815725 4.292580 3.489068 4.041381 5.600104 5.965447 1.768666 0.000000 11.062605 9.017957 12.436953 13.125782 6.222308 7.306403 9.865518 12.177888 4.284846 2.838268 5.290082 2.199083 5.585700 1.106360 6.804880 8.392516 9.597921 8.574078 10.751452 10.843408 9.829396 4.456650 4.818301 2.607510 3.170783 2.549435 3.108907 4.790520 6.032678 0.000000 10.872637 9.026496 11.407822 12.312744 5.899739 7.037166 9.667851 11.292029 4.280299 2.835999 5.301186 2.198216 6.000899 1.106128 7.340622 7.905350 9.168804 7.826275 10.164745 10.059308 8.955703 4.791953 4.464531 3.155539 2.619311 3.109220 2.547685 5.478133 6.373429 1.785948 0.000000 12.097184 10.120895 12.672029 13.643687 6.842747 8.093250 10.854306 12.586744 4.770521 3.533327 6.063283 2.201161 6.686550 1.105110 7.805720 9.060621 10.383821 8.979281 11.435797 11.324904 10.160058 4.903718 4.939052 3.809434 3.820279 2.529489 2.527603 6.023632 7.273696 1.786581 1.786215 0.000000 7.028193 4.920572 10.003280 10.031466 3.677443 4.041110 5.932349 9.360751 3.357096 4.514060 2.815906 5.481467 2.207965 6.763497 1.104471 5.256553 6.083504 6.061995 7.394316 7.934259 7.355404 2.828611 4.033955 4.372087 5.230651 5.153592 5.908578 2.542585 3.113823 6.702264 7.300234 7.529363 0.000000 5.272527 3.252704 8.732105 8.492881 3.167101 2.895857 4.222951 7.950146 4.030930 5.209207 2.853574 6.461655 2.219796 7.696598 1.104184 3.961472 4.516433 5.014161 5.829856 6.540789 6.202870 3.961032 4.575366 5.106854 5.610354 6.394054 6.812977 3.113765 2.571112 7.664841 8.017603 8.585893 1.785776 0.000000 6.287621 4.127333 10.350041 10.011341 4.303835 4.191483 5.346954 9.524943 4.442032 5.268911 3.506224 6.449110 2.196346 7.500839 1.103736 5.412558 5.906415 6.532487 7.282744 8.095680 7.778053 4.153316 5.287355 4.815896 5.835476 6.229127 7.054289 2.507541 2.512236 7.225596 7.950182 8.380182 1.787818 1.783202 0.000000 3.766415 1.768901 7.045304 6.758859 2.168884 1.039413 2.513020 6.207102 4.117376 4.962207 2.613602 6.444884 2.525149 7.472107 2.911219 2.046926 2.595304 3.352561 4.000780 4.754532 4.508334 4.660314 4.513617 4.964252 4.863113 6.781975 6.717225 3.575052 2.076791 7.514594 7.453841 8.486016 3.790070 2.415555 3.520047 0.000000 5.804874 4.944392 4.843742 5.789051 2.414208 2.644401 4.700620 4.671267 4.283306 5.151853 3.684225 6.184411 4.930457 7.279085 5.527976 2.163619 3.443477 1.091231 3.932438 3.437342 2.171654 5.134703 3.741054 5.859293 4.706101 6.790740 5.836203 5.773098 5.031377 7.830131 7.011441 8.086485 5.814491 5.073162 6.524999 3.672604 0.000000 2.378615 3.953742 3.984776 2.449169 5.863676 4.634835 2.639780 2.700532 8.266835 9.094032 6.954502 10.485497 7.229321 11.440793 7.347993 3.478744 2.175368 3.934476 1.092930 2.173050 3.456389 8.962106 8.200307 9.327312 8.637900 11.019797 10.453084 8.271344 6.669461 11.666832 11.127883 12.425626 8.118158 6.458932 7.833564 4.707531 5.025356 0.000000 6.075608 6.161441 2.426054 3.981048 4.853386 4.610760 5.378908 2.696924 6.811469 7.606165 6.164275 8.569544 7.277553 9.560506 7.736019 3.462358 3.920617 2.171921 3.438063 2.175229 1.093090 7.645894 6.197005 8.316984 7.030541 9.235465 8.107341 8.191410 7.201112 10.168023 9.147443 10.321963 8.089185 7.074224 8.664220 5.482272 2.533779 4.340332 0.000000 0.4800198 0.1235656 0.1027810 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= 233 233 234 234 234 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 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= 10704 LenP2D= 33520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1023.96826540546 -1024.09422643438 -0.125961028913 -1022.28766575640 1.806560677977 -1024.26822888419 -1.980563127789 -1024.39237651655 -0.124147632360 -1024.29891455774 0.093461958812 -1024.54857260888 -0.249658051146 -1024.58824959704 -0.039676988154 -1024.59023785364 -0.001988256598 -1024.59407554865 -0.003837695016 -1024.59470653485 -0.000630986195 -1024.59475527560 -0.000048740758 -1024.59476377258 -0.000008496978 -1024.59491493414 -0.000151161562 -1024.59490864686 0.000006287282 -1024.59491593831 -0.000007291447 -1024.59491613233 -0.000000194017 -1024.59491628478 -0.000000152456 -1024.59491631404 -0.000000029262 -1024.59491631876 -0.000000004721 -1024.59491631928 -0.000000000510 -1024.59491631947 -0.000000000198 -1024.59491631947 -0.000000000001 -1024.59491632 23 1.021200890830e+03 -5.657082449293e+03 1.978680028767e+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. 3.59000335e+00 -2.74118126e-02 1.61944960e-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 -0.084932693 0.049152963 -0.015829699 0.083985388 0.041365179 0.001387249 -0.003686585 -0.097219528 0.016538841 -0.075984554 0.059737709 -0.018365862 -0.008900825 -0.014603107 0.004847365 0.013159378 0.015395084 -0.002930283 0.000101101 -0.069337371 0.010410520 0.062733639 0.032331044 0.000881864 -0.005186431 -0.002460234 0.008687896 0.002527774 -0.001682170 -0.000724413 0.010982808 -0.006106796 0.005381533 0.001108164 -0.000953425 0.000959771 0.006860760 0.000891818 -0.011580234 0.005058120 -0.004575070 -0.000761809 -0.006178081 0.013115530 0.002832744 0.002077326 0.009569409 -0.002566018 -0.007800845 -0.024128709 0.003447435 0.024208162 0.007132701 0.001435940 -0.009945191 0.016072035 -0.003659684 0.019126088 -0.004906269 0.002832607 -0.023293056 -0.010615422 -0.000084799 0.002436128 0.001110521 -0.002806325 -0.001506324 0.004404043 -0.004872145 0.001855557 0.000997093 -0.000143001 -0.000422259 -0.000410548 0.001495211 -0.000090834 0.001503060 0.000257905 -0.001385223 0.000304035 -0.000123484 -0.004959926 -0.003700882 0.001782548 -0.001507885 0.001157233 0.001260454 0.002270824 0.005689132 -0.002866003 -0.004660404 -0.002769361 -0.003427879 0.004665994 -0.003924543 0.001078517 0.000604948 -0.001887662 0.004646004 0.001431593 0.004171433 0.002114866 0.001582287 0.002952162 -0.001803737 -0.012215312 -0.020569191 0.000349450 -0.001000597 0.004116511 -0.001110968 0.006152691 -0.004505612 0.001491406 0.000728295 0.003187204 -0.000463782 0.097219528 0.021332426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.63017244675 -1024.63020617222 -0.000033725471 -1024.63019966017 0.000006512052 -1024.63020664823 -0.000006988055 -1024.63020697699 -0.000000328768 -1024.63020711143 -0.000000134440 -1024.63020712720 -0.000000015769 -1024.63020713032 -0.000000003114 -1024.63020713083 -0.000000000512 -1024.63020713081 0.000000000018 -1024.63020713083 -0.000000000025 -1024.63020713 11 1.019976497848e+03 -5.610526933249e+03 1.956248735835e+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 -18.813933 -18.813036 -18.799222 -18.798878 -14.224978 -14.211219 -14.088516 -14.059238 -10.009958 -9.998456 -9.984421 -9.974768 -9.959935 -9.954761 -9.944645 -9.934439 -9.921811 -9.914758 -9.914159 -9.907886 -9.894349 -1.119475 -1.107974 -0.971412 -0.959240 -0.952634 -0.855058 -0.816713 -0.775054 -0.747081 -0.731721 -0.722838 -0.684115 -0.673000 -0.644846 -0.620897 -0.594037 -0.587954 -0.561520 -0.543583 -0.533265 -0.519330 -0.497670 -0.482945 -0.480373 -0.475832 -0.470307 -0.468796 -0.446716 -0.434217 -0.432038 -0.424900 -0.424298 -0.418627 -0.402758 -0.400514 -0.390196 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2.030411 1.593268 2.519899 2.247245 1.705645 2.084320 1.959934 2.348480 1.957825 2.175463 2.063207 2.057941 2.545753 2.281389 1.709961 1.804195 1.915764 2.657115 2.127651 2.245092 2.526115 2.320998 2.470370 2.579190 2.151191 2.125460 2.294577 1.957073 2.980915 2.630485 2.243394 2.248133 2.085350 2.244643 2.272155 2.483235 2.450962 2.462160 2.594240 2.265836 2.354959 2.294057 2.286446 2.370790 2.355883 2.471844 2.568314 3.007944 2.755590 2.487279 3.052144 2.956921 2.732191 2.865474 2.918420 3.024267 2.806342 2.812869 2.800748 2.634732 2.726021 2.844319 2.617370 2.737285 2.821682 2.821289 2.782568 2.730842 2.712757 2.776617 2.696969 2.532749 2.668162 2.595140 2.688147 2.843854 2.696039 2.753383 3.874180 3.614690 3.271198 3.565258 3.086789 3.479658 4.061676 4.697731 4.816013 5.315348 5.361237 57.414216 57.419180 57.413235 57.415718 57.403988 57.407402 57.400269 57.397333 57.375234 57.379673 57.380643 57.400281 57.383717 80.066155 80.066913 80.090614 80.045619 105.850745 105.851387 105.838461 105.837280 1.019976497848D+03 PT5635.100S 2018-03-15T14:09:56.000+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 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 -0.166538 -0.251246 -0.189720 -0.186663 -0.005559 -0.422346 0.044075 0.028805 -0.512741 -0.355405 0.147314 -0.339615 -0.500005 -0.706571 -0.702615 0.315886 0.199973 -0.284707 -0.519686 0.414270 -0.365956 0.207379 0.232030 0.197823 0.217621 0.196329 0.202126 0.232725 0.238711 0.213658 0.216948 0.223911 0.233037 0.248542 0.237527 0.352328 0.294518 0.325680 0.288156 0.00000 -14.21122 -14.08852 -14.05924 -10.00996 -9.99846 -9.98442 -9.97477 -9.95994 -9.95476 -9.94465 -9.93444 -9.92181 -9.91476 -9.91416 -9.90789 -9.89435 -1.11947 -1.10797 -0.97141 -0.95924 -0.95263 -0.85506 -0.81671 -0.77505 -0.74708 -0.73172 -0.72284 -0.68412 -0.67300 -0.64485 -0.62090 -0.59404 -0.58795 -0.56152 -0.54358 -0.53326 -0.51933 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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 -18.81393 -18.81304 -18.79922 -18.79888 -14.22498 -14.21122 -14.08852 -14.05924 -10.00996 -9.99846 -9.98442 -9.97477 -9.95994 -9.95476 -9.94465 -9.93444 -9.92181 -9.91476 -9.91416 -9.90789 -9.89435 -1.11947 -1.10797 -0.97141 -0.95924 -0.95263 -0.85506 -0.81671 -0.77505 -0.74708 -0.73172 -0.72284 -0.68412 -0.67300 -0.64485 -0.62090 -0.59404 -0.58795 -0.56152 -0.54358 -0.53326 -0.51933 -0.49767 -0.48295 -0.48037 -0.47583 -0.47031 -0.46880 -0.44672 -0.43422 -0.43204 -0.42490 -0.42430 -0.41863 -0.40276 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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 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 0.99240 0.93340 1.03102 1.20255 1.05228 0.26229 0.36458 0.35861 1.13272 0.85890 0.98090 0.94388 0.92604 1.26019 1.11305 0.20690 0.42856 0.42108 1.13276 0.85883 0.99106 0.92911 1.36612 0.88670 1.03256 0.45211 0.20402 0.35977 1.13276 0.85882 0.99144 0.92971 1.08648 1.15466 1.04422 0.30114 0.34592 0.36260 1.15993 0.83004 0.90289 0.77817 0.88219 1.07634 0.90660 -0.03744 0.24061 0.28088 1.15917 0.83098 0.83008 0.76616 0.93723 1.02943 1.12301 0.11298 0.22840 0.41352 1.15964 0.83049 0.89050 0.65282 0.93681 0.99601 0.97843 0.04957 0.18577 0.29705 1.15965 0.83048 0.89326 0.64576 0.99413 0.95321 0.96463 0.15983 0.09491 0.28852 1.17426 0.81414 0.72441 0.67741 0.88722 0.90554 0.88566 0.11882 0.16854 0.14333 1.17433 0.81424 0.72753 0.61030 0.87984 0.89874 0.86694 0.10653 0.15790 0.11918 1.17449 0.81398 0.77269 0.38313 0.88095 0.89347 0.74564 -0.05995 0.03231 0.17505 1.17431 0.81429 0.72494 0.60677 0.87240 0.89687 0.88155 0.09951 0.14806 0.11718 1.17423 0.81423 0.72195 0.66584 0.93799 0.85320 0.89307 0.24300 0.08113 0.13841 1.17426 0.81436 0.72453 0.68760 0.90479 0.91409 0.88267 0.20333 0.22055 0.16734 1.17425 0.81438 0.72490 0.69055 0.93076 0.89092 0.87949 0.21946 0.18518 0.15297 1.17438 0.81398 0.77171 0.31425 0.85492 0.92517 0.79426 -0.04745 -0.05283 0.14953 1.17427 0.81398 0.75514 0.36635 0.93814 0.78031 0.88431 -0.14126 -0.03980 0.20942 1.17432 0.81409 0.75109 0.55619 0.95624 0.88542 0.79293 0.07670 0.06821 0.22213 1.17436 0.81397 0.75573 0.61352 0.94897 0.92313 0.74942 0.16476 0.16997 0.18448 1.17433 0.81401 0.76342 0.36277 0.80181 0.91850 0.87247 -0.10404 -0.22557 0.17690 1.17441 0.81400 0.75775 0.57599 0.91326 0.94697 0.74561 0.08852 0.15084 0.20121 0.50942 0.28843 0.51016 0.25758 0.51428 0.29589 0.51299 0.27033 0.51397 0.29100 0.51364 0.28531 0.51262 0.25388 0.51125 0.25638 0.51061 0.27900 0.51052 0.27507 0.51082 0.26731 0.50988 0.26666 0.51048 0.26179 0.50944 0.25266 0.46513 0.16779 0.50664 0.19273 0.49637 0.16820 0.50518 0.20272 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 -0.188699 -0.272225 -0.213029 -0.207755 -0.020188 -0.430964 0.022890 0.015620 -0.499341 -0.355540 0.188240 -0.335887 -0.523046 -0.693525 -0.662863 0.302065 0.259144 -0.297311 -0.498309 0.445390 -0.368551 0.202147 0.232253 0.189836 0.216682 0.195030 0.201049 0.233493 0.232369 0.210397 0.214415 0.221876 0.223464 0.227729 0.237897 0.367081 0.300631 0.335432 0.292104 0.00000 3.82983942e+00 -1.97437815e-01 3.61346221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7345 -0.5018 0.9185 9.7906 -145.4326 -136.3248 -124.9225 -2.0880 0.2678 5.1047 -9.8726 -0.7649 10.6375 -2.0880 0.2678 5.1047 252.5465 -36.9381 -5.8997 45.8013 57.7292 -1.1762 -24.0261 -2.3951 15.1675 -15.0662 -11462.1638 -2617.8181 -460.5160 -193.1315 188.4478 207.6809 113.3751 129.2397 50.0814 -2301.1493 -1792.2794 -494.3789 79.6447 35.8442 78.4176 0 -1024.6302071 4.352E-9 2.645E-5 -7.34007,-0.5686561,7.9087261,-1.552384,0.1991057,3.7951947 C01 [X(C13H18N4O4)] 3.8298394 -0.1974378 0.3613462 @ -0.000003855 -0.000001295 -0.000006529 -0.000056337 -0.000046926 0.000027811 -0.000013532 0.000013743 -0.000003582 -0.000009618 -0.000015344 0.000007971 0.000007690 0.000008891 -0.000019312 -0.000073896 0.000015096 0.000072862 0.000072401 0.000024617 0.000005025 0.000064264 -0.000000903 -0.000013704 -0.000012731 0.000025446 0.000092192 -0.000005752 0.000013858 -0.000048156 0.000055614 -0.000036401 -0.000117381 -0.000001376 0.000003119 0.000021925 -0.000028491 0.000008626 0.000092833 0.000004846 0.000008989 -0.000008219 -0.000001120 0.000012640 -0.000007821 0.000000226 0.000020146 -0.000012717 0.000038758 -0.000023030 0.000008769 0.000007151 0.000001283 0.000009405 -0.000031496 0.000019862 -0.000019380 -0.000035544 -0.000030292 0.000010472 0.000002444 0.000001505 -0.000004662 -0.000008098 -0.000011750 -0.000017096 0.000000661 -0.000010028 -0.000002887 0.000000667 0.000000372 0.000003855 -0.000005660 0.000001641 0.000005437 0.000002077 -0.000000276 -0.000003418 0.000003128 0.000003399 -0.000001659 0.000001632 0.000014363 0.000003897 -0.000005489 -0.000014446 -0.000016289 -0.000000319 -0.000000124 0.000004309 0.000004339 0.000006777 0.000002412 -0.000004390 0.000008604 -0.000001934 -0.000006751 0.000005432 -0.000006144 0.000001719 -0.000005608 0.000001268 0.000003889 -0.000000090 -0.000003897 0.000017965 0.000001789 -0.000057204 0.000000760 -0.000010800 -0.000005117 0.000004484 -0.000011297 0.000006285 0.000009737 -0.000001588 0.000000375 276.16349999999983 AuxInfo=1/0/N:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000271703 EM64L-G09RevD.01 15-Mar-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:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1309.inp" -scrdir="/scratch/" chk=000271703-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271703 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| 0.000330 0.000057 0.034741 0.013699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.768749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.6714850656 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:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277938 0.000000 6.277435 7.176520 0.000000 4.801528 6.318505 2.285958 0.000000 5.630828 3.909320 6.967165 7.379398 0.000000 4.231663 2.602447 6.383355 6.407168 1.399695 0.000000 1.286967 1.318803 6.062501 5.032014 4.346395 2.946765 0.000000 5.026231 6.106764 1.294960 1.292809 6.489605 5.685946 4.920994 0.000000 7.847575 5.852025 9.108390 9.736765 2.406385 3.696247 6.566306 8.777516 0.000000 8.628499 6.621784 9.896342 10.551140 3.426423 4.615046 7.372976 9.592524 1.556162 0.000000 6.364994 4.338863 8.288309 8.626404 1.322782 2.320572 5.091430 7.782573 1.513572 2.559897 0.000000 10.130573 8.133308 10.937528 11.797765 4.744235 6.032768 8.863880 10.764778 2.574897 1.546324 3.929349 0.000000 6.131347 3.890384 9.205195 9.200868 2.532078 2.841095 4.953722 8.525368 2.611477 3.305047 1.523692 4.685808 0.000000 11.051320 9.077357 11.878583 12.737575 5.920091 7.115690 9.820393 11.720797 3.955691 2.569974 5.129447 1.543507 5.718648 0.000000 6.095373 3.919845 9.537252 9.390159 3.316026 3.374526 5.017665 8.797401 3.530642 4.555657 2.556278 5.755095 1.557294 6.930105 0.000000 3.702855 2.861121 5.040150 5.059772 2.398436 1.373418 2.545059 4.312551 4.804514 5.700366 3.578742 7.051682 4.213494 8.106838 4.626053 0.000000 2.375691 2.389450 4.792184 4.180118 3.739595 2.463503 1.460069 3.769398 6.126895 6.981825 4.784059 8.393577 5.091577 9.394390 5.318262 1.447401 0.000000 4.840818 4.291597 4.165208 4.809259 2.802250 2.442306 3.826162 3.775429 5.007965 5.884848 4.124187 7.050485 5.130991 8.112518 5.622786 1.435637 2.465467 0.000000 2.734786 3.644667 3.632882 2.768157 4.888382 3.748931 2.445895 2.476362 7.293930 8.137799 6.044224 9.491494 6.475336 10.473149 6.681870 2.490207 1.412417 2.841549 0.000000 4.133351 4.809711 2.369324 2.376029 5.052869 4.213156 3.733612 1.472831 7.380306 8.218679 6.331772 9.442700 7.052591 10.430124 7.353817 2.839745 2.423147 2.434081 1.398622 0.000000 5.018222 5.081680 2.774893 3.663948 4.192997 3.713512 4.287076 2.502760 6.362241 7.198733 5.514861 8.308573 6.484512 9.322494 6.905341 2.462993 2.828086 1.390749 2.462787 1.425255 0.000000 8.396620 6.317996 9.925787 10.504746 3.197359 4.378032 7.134935 9.572263 1.109888 2.180608 2.150330 2.780296 2.785840 4.223696 3.314132 5.548156 6.812249 5.830289 8.020329 8.167046 7.184075 0.000000 8.092830 6.279737 8.568838 9.427346 2.471705 3.865567 6.808018 8.378058 1.104699 2.185878 2.144132 2.817566 3.512647 4.249834 4.281836 4.733977 6.144750 4.624439 7.168603 7.052498 5.898072 1.788612 0.000000 8.589966 6.482759 10.520134 10.972156 3.864452 4.844069 7.378125 10.102538 2.199973 1.109179 2.795710 2.177902 2.996049 2.792993 4.305793 6.045816 7.200212 6.458498 8.443308 8.691113 7.799801 2.551921 3.105667 0.000000 8.336395 6.486082 9.278415 9.981199 3.312611 4.419730 7.104005 9.011461 2.183908 1.107615 2.807351 2.183795 3.703083 2.805441 5.098689 5.342673 6.610813 5.422211 7.676728 7.686369 6.661702 3.092034 2.517153 1.778205 0.000000 10.536020 8.449443 11.613210 12.420238 5.174746 6.453123 9.268482 11.405311 2.797841 2.179709 4.199564 1.109097 4.764094 2.182998 5.601451 7.558938 8.884583 7.641843 10.039801 10.052147 8.939265 2.543064 3.148706 2.531900 3.096077 0.000000 10.339662 8.460626 10.512455 11.564939 4.786898 6.150788 9.061193 10.462036 2.793654 2.178619 4.215908 1.108611 5.244164 2.181848 6.240080 7.019702 8.424185 6.799692 9.414789 9.208184 7.976714 3.092927 2.581755 3.091571 2.533474 1.775593 0.000000 7.111288 4.851858 10.187833 10.237607 3.369879 3.867910 5.964889 9.542773 2.653677 2.939540 2.148437 4.186045 1.103988 5.077829 2.181714 5.236533 6.138426 6.077131 7.519127 8.071477 7.447335 2.638734 3.721350 2.330899 3.525964 4.157728 4.931928 0.000000 5.403276 3.167518 8.956894 8.752927 2.804327 2.659183 4.288375 8.179399 3.452133 3.898195 2.187395 5.382072 1.108765 6.238111 2.190995 3.948057 4.607628 5.042412 6.004941 6.721832 6.323454 3.815726 4.292580 3.489068 4.041382 5.600104 5.965448 1.768666 0.000000 11.062605 9.017956 12.436953 13.125782 6.222307 7.306403 9.865518 12.177887 4.284845 2.838268 5.290082 2.199082 5.585700 1.106359 6.804880 8.392515 9.597921 8.574077 10.751452 10.843408 9.829396 4.456649 4.818300 2.607510 3.170782 2.549435 3.108906 4.790520 6.032679 0.000000 10.872637 9.026496 11.407822 12.312745 5.899739 7.037166 9.667851 11.292029 4.280299 2.836000 5.301187 2.198216 6.000899 1.106127 7.340622 7.905351 9.168804 7.826275 10.164746 10.059309 8.955703 4.791952 4.464531 3.155539 2.619311 3.109220 2.547685 5.478132 6.373430 1.785948 0.000000 12.097184 10.120895 12.672028 13.643687 6.842747 8.093249 10.854306 12.586744 4.770520 3.533327 6.063283 2.201160 6.686550 1.105110 7.805720 9.060620 10.383821 8.979280 11.435797 11.324904 10.160058 4.903717 4.939052 3.809434 3.820279 2.529488 2.527602 6.023631 7.273696 1.786581 1.786215 0.000000 7.028193 4.920572 10.003280 10.031466 3.677443 4.041109 5.932349 9.360750 3.357096 4.514059 2.815905 5.481466 2.207964 6.763496 1.104471 5.256553 6.083504 6.061995 7.394316 7.934260 7.355403 2.828612 4.033954 4.372087 5.230651 5.153592 5.908578 2.542585 3.113822 6.702263 7.300233 7.529362 0.000000 5.272527 3.252704 8.732105 8.492881 3.167101 2.895857 4.222951 7.950146 4.030931 5.209207 2.853574 6.461655 2.219797 7.696599 1.104184 3.961472 4.516432 5.014160 5.829856 6.540789 6.202870 3.961033 4.575366 5.106854 5.610354 6.394054 6.812977 3.113766 2.571112 7.664841 8.017603 8.585893 1.785777 0.000000 6.287622 4.127332 10.350041 10.011341 4.303835 4.191483 5.346954 9.524943 4.442032 5.268911 3.506224 6.449110 2.196346 7.500839 1.103737 5.412558 5.906415 6.532487 7.282745 8.095680 7.778053 4.153316 5.287355 4.815896 5.835477 6.229128 7.054289 2.507542 2.512236 7.225596 7.950182 8.380182 1.787818 1.783203 0.000000 3.766415 1.768900 7.045305 6.758859 2.168884 1.039413 2.513020 6.207102 4.117376 4.962206 2.613602 6.444883 2.525150 7.472107 2.911219 2.046926 2.595304 3.352560 4.000780 4.754533 4.508334 4.660314 4.513617 4.964252 4.863113 6.781976 6.717226 3.575053 2.076791 7.514594 7.453841 8.486016 3.790070 2.415555 3.520047 0.000000 5.804873 4.944392 4.843741 5.789051 2.414208 2.644401 4.700620 4.671267 4.283306 5.151853 3.684225 6.184411 4.930457 7.279086 5.527975 2.163619 3.443477 1.091230 3.932438 3.437342 2.171654 5.134703 3.741054 5.859292 4.706101 6.790740 5.836203 5.773098 5.031377 7.830130 7.011441 8.086485 5.814490 5.073162 6.524999 3.672604 0.000000 2.378615 3.953743 3.984776 2.449170 5.863675 4.634835 2.639780 2.700532 8.266835 9.094032 6.954501 10.485497 7.229321 11.440793 7.347992 3.478744 2.175368 3.934475 1.092930 2.173050 3.456389 8.962107 8.200306 9.327312 8.637900 11.019796 10.453084 8.271344 6.669461 11.666831 11.127883 12.425625 8.118158 6.458932 7.833564 4.707531 5.025356 0.000000 6.075607 6.161442 2.426053 3.981048 4.853386 4.610761 5.378908 2.696923 6.811470 7.606165 6.164275 8.569544 7.277554 9.560506 7.736019 3.462359 3.920618 2.171922 3.438063 2.175229 1.093090 7.645895 6.197006 8.316984 7.030542 9.235466 8.107342 8.191410 7.201113 10.168023 9.147444 10.321964 8.089185 7.074224 8.664221 5.482272 2.533779 4.340331 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:14,15,12,13,10,9,21,18,19,11,20,16,17,5,6,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:39O1O1O1O1N2NNNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5s9;s10;s11;s12;s13;s6;s7s16;s16;s17;s8s19;s18s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s6;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800198 0.1235656 0.1027810 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= 10704 LenP2D= 33520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-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= 232 232 232 232 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1023.96932853709 -1024.09021411932 -0.120885582234 -1021.90436439221 2.185849727107 -1024.20306715264 -2.298702760428 -1024.45836882017 -0.255301667526 -1024.29844793984 0.159920880322 -1024.56100864522 -0.262560705378 -1024.61948803120 -0.058479385976 -1024.62479579602 -0.005307764817 -1024.62847687543 -0.003681079410 -1024.62999561504 -0.001518739617 -1024.63011746853 -0.000121853484 -1024.63015368687 -0.000036218340 -1024.63017435501 -0.000020668145 -1024.63021018009 -0.000035825077 -1024.63021157743 -0.000001397339 -1024.63020926921 0.000002308220 -1024.63021161064 -0.000002341436 -1024.63021280097 -0.000001190323 -1024.63021281640 -0.000000015431 -1024.63021281953 -0.000000003130 -1024.63021282016 -0.000000000628 -1024.63021282020 -0.000000000046 -1024.63021282021 -0.000000000010 -1024.63021282 24 1.019976473102e+03 -5.610527028717e+03 1.956248857729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 1.58D+03 3.16D+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= 1.19D+03 8.27D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.37D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.91D-03 4.11D-03. 76 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.68D-07 5.53D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.46D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.40D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.23D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.127 24.322 223.998 14.732 -17.480 110.974 787.883 44.879 539.608 61.019 -82.903 189.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3931.500S 2018-03-15T14:26:24.000+01:00 -18.81393 -18.81303 -18.79922 -18.79888 -14.22497 -14.21122 -14.08851 -14.05924 -10.00995 -9.99845 -9.98441 -9.97477 -9.95993 -9.95475 -9.94464 -9.93444 -9.92181 -9.91476 -9.91417 -9.90789 -9.89435 -1.11947 -1.10797 -0.97141 -0.95924 -0.95263 -0.85506 -0.81671 -0.77505 -0.74708 -0.73172 -0.72284 -0.68412 -0.67300 -0.64484 -0.62090 -0.59404 -0.58795 -0.56152 -0.54358 -0.53327 -0.51933 -0.49767 -0.48294 -0.48037 -0.47583 -0.47031 -0.46879 -0.44671 -0.43422 -0.43204 -0.42490 -0.42430 -0.41863 -0.40276 -0.40051 -0.39020 -0.38084 -0.37203 -0.36046 -0.35340 -0.34981 -0.34704 -0.32827 -0.32191 -0.31518 -0.30428 -0.29660 -0.28622 -0.28282 -0.28164 -0.27725 -0.26585 -0.26236 -0.25683 -0.24417 -0.23810 -0.21912 -0.15196 -0.13733 -0.07806 -0.06047 -0.03658 0.03130 0.04420 0.06266 0.06584 0.07103 0.07147 0.08109 0.09180 0.09945 0.10756 0.11219 0.11626 0.12541 0.12738 0.13245 0.13887 0.14200 0.14343 0.15042 0.15229 0.15661 0.15932 0.16517 0.16815 0.16947 0.17469 0.17848 0.19080 0.19702 0.19741 0.20235 0.21050 0.22104 0.22360 0.23192 0.23595 0.24449 0.25306 0.25990 0.26429 0.26886 0.27424 0.27876 0.29258 0.29600 0.29748 0.30441 0.30998 0.31241 0.32189 0.32627 0.33663 0.34265 0.34974 0.35449 0.36032 0.36801 0.37295 0.37445 0.37869 0.38845 0.40248 0.40293 0.41471 0.42610 0.44049 0.44858 0.45805 0.46509 0.46635 0.47642 0.48570 0.49157 0.50326 0.52017 0.52825 0.53717 0.54763 0.55718 0.56264 0.57038 0.58327 0.59708 0.60107 0.60870 0.62048 0.64968 0.65181 0.66463 0.67193 0.67272 0.68603 0.69700 0.72439 0.73867 0.74226 0.79381 0.81172 0.82406 0.83946 0.84478 0.87467 0.88571 0.90987 0.91962 0.92899 0.94471 0.96005 0.97103 0.97581 0.98647 0.99767 1.01456 1.04510 1.05120 1.06103 1.06707 1.07403 1.08396 1.09111 1.09653 1.11035 1.11537 1.13848 1.16021 1.18539 1.20178 1.22455 1.25930 1.27509 1.29729 1.33778 1.37426 1.39250 1.42227 1.43789 1.47751 1.51011 1.55832 1.60215 1.74191 1.77725 22.21354 22.41601 22.52569 22.53151 22.54638 22.57059 22.60740 22.61371 22.62422 22.64779 22.65623 22.67200 22.72955 31.32535 31.35389 31.47752 31.51515 41.44588 41.44991 41.54069 41.56652 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 -0.188702 -0.272248 -0.213031 -0.207752 -0.020138 -0.431055 0.022901 0.015596 -0.499376 -0.355686 0.188199 -0.335902 -0.523011 -0.693575 -0.662846 0.302116 0.259073 -0.297258 -0.498287 0.445532 -0.368634 0.202165 0.232259 0.189866 0.216737 0.195058 0.201064 0.233480 0.232363 0.210418 0.214433 0.221893 0.223456 0.227731 0.237889 0.367106 0.300630 0.335422 0.292113 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 -0.188702 -0.272248 -0.213031 -0.207752 -0.020138 -0.063949 0.022901 0.015596 -0.064953 0.050917 0.188199 0.060220 -0.057168 -0.046830 0.026231 0.302116 0.259073 0.003372 -0.162865 0.445532 -0.076521 0.00000 3.82579526e+00 -6.36697731e-02 4.43831758e-01 3.74127334e+02 2.43221770e+01 2.23998033e+02 1.47321286e+01 -1.74796090e+01 1.10974359e+02 -0.0005 -0.0004 0.0007 3.4121 6.6837 10.7388 23.3549 29.1754 43.9252 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 23.1350 28.9867 43.9183 59.3113 62.0315 70.3022 78.1665 91.0112 95.6562 131.8547 150.8957 156.7614 166.2574 183.0170 208.6126 209.7351 233.0534 265.3463 285.7207 305.8665 320.1646 363.1731 367.0939 400.0430 412.5350 442.6066 456.2941 505.9099 515.1140 560.0353 607.8417 645.1544 652.4439 666.8838 687.8790 705.9869 725.2925 731.8914 752.4247 775.2096 789.3490 805.3359 815.7509 850.3881 863.8024 890.3814 895.7677 925.4530 963.8332 976.3919 1000.1482 1012.0313 1023.8979 1039.8005 1051.9548 1064.1732 1070.8662 1099.3532 1104.0662 1127.8615 1135.6418 1166.5340 1208.1029 1211.8457 1227.4684 1232.7780 1254.6184 1268.3386 1276.1975 1291.0298 1299.6418 1312.7375 1321.3542 1340.8410 1345.8960 1360.2181 1386.9044 1391.5315 1398.7867 1449.7111 1453.4030 1467.7042 1469.1523 1476.2706 1476.9291 1477.7655 1483.1325 1487.8546 1502.8246 1517.8740 1575.5478 1584.5256 1624.3626 2966.6910 2970.0345 2975.5692 2977.2925 2983.0963 2992.9501 3010.1442 3036.3857 3051.6677 3065.0824 3073.1892 3076.5864 3092.3559 3094.9733 3179.8295 3189.2894 3201.4085 3241.6913 4.5852 4.7180 5.4712 6.4267 3.5594 1.8673 9.2706 3.7330 3.1234 2.4064 5.2063 6.4778 5.5557 1.3519 3.2315 2.2659 1.2357 4.2117 3.1970 7.2131 6.1856 6.4206 4.3632 5.8903 3.8429 3.8998 4.5865 8.5371 3.5809 3.8094 5.6818 6.0938 7.9302 6.7197 5.1781 7.8451 4.8362 1.0994 11.8730 1.9763 1.2586 1.7093 1.2405 3.0817 1.4205 6.0471 1.8595 1.3262 1.4048 2.1895 4.4325 1.3134 3.3454 1.8635 2.0773 1.6783 2.2650 3.8617 2.1330 1.8045 1.3593 8.5389 1.6291 3.6908 1.5738 1.8929 1.2825 1.5795 1.2247 1.0843 1.8954 1.5637 1.6490 3.9900 1.5577 7.0287 3.8119 1.2171 1.2451 4.8896 1.1353 1.1564 1.6389 1.0517 1.0659 1.0418 1.1663 1.0868 1.5537 2.4736 5.1425 6.4287 7.3669 1.0584 1.0627 1.0372 1.0613 1.0653 1.0351 1.0978 1.1009 1.0963 1.0996 1.1009 1.0993 1.1011 1.1002 1.0896 1.0920 1.0960 1.0785 0.0014 0.0023 0.0062 0.0133 0.0081 0.0054 0.0334 0.0182 0.0168 0.0246 0.0698 0.0938 0.0905 0.0267 0.0829 0.0587 0.0395 0.1747 0.1538 0.3976 0.3736 0.4989 0.3464 0.5554 0.3853 0.4501 0.5626 1.2874 0.5598 0.7039 1.2368 1.4944 1.9889 1.7608 1.4436 2.3038 1.4989 0.3470 3.9604 0.6997 0.4621 0.6532 0.4864 1.3130 0.6245 2.8245 0.8791 0.6692 0.7689 1.2298 2.6123 0.7925 2.0664 1.1871 1.3544 1.1198 1.5303 2.7498 1.5319 1.3524 1.0329 6.8462 1.4009 3.1935 1.3971 1.6949 1.1894 1.4971 1.1752 1.0648 1.8863 1.5877 1.6963 4.2265 1.6624 7.6620 4.3201 1.3886 1.4354 6.0546 1.4130 1.4676 2.0841 1.3505 1.3699 1.3405 1.5116 1.4175 2.0674 3.3577 7.5212 9.5098 11.4525 5.4885 5.5230 5.4105 5.5429 5.5852 5.4628 5.8605 5.9802 6.0152 6.0863 6.1262 6.1306 6.2038 6.2093 6.4914 6.5440 6.6184 6.6777 0.2642 1.0859 0.2072 0.0686 0.4781 0.1271 0.9693 1.5150 0.2508 0.4012 0.3117 2.0574 3.7181 1.0662 0.3347 2.2374 0.0366 7.2078 0.6824 0.9668 1.9506 3.7345 0.9346 2.2726 2.2742 0.1527 2.6890 5.0905 13.3039 20.3316 2.0168 4.6966 16.2741 4.3499 4.1704 7.8145 1.2331 7.5916 11.4338 2.3404 11.2078 4.7800 80.0230 3.6129 23.3353 2.6781 5.1813 0.1085 23.9628 9.9977 2.4408 0.0681 53.7350 3.4252 42.7527 19.4600 1.9359 65.5258 24.1307 14.1026 45.1049 365.6028 33.7005 402.5352 3.8075 147.3081 1.8703 13.2715 2.1093 3.7045 92.0450 16.2512 19.1721 225.0485 5.2683 62.3759 26.5761 13.1268 17.8860 1.7347 8.8835 0.5950 16.0694 7.6899 3.6302 13.0386 7.6705 18.8829 80.9402 88.7383 33.3487 152.0671 448.2193 13.0470 6.0247 33.5999 68.5677 26.2272 26.1841 2.9195 15.8914 12.8810 5.9682 94.5814 50.7949 33.6929 39.5068 3.1813 20.0140 0.0262 64.6734 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 -0.05 0.02 0.12 -0.05 0.05 0.10 0.08 -0.07 -0.11 0.04 -0.08 -0.07 0.01 0.08 0.05 0.00 0.06 0.04 -0.04 0.03 0.09 0.05 -0.06 -0.07 0.01 0.08 0.02 -0.05 -0.05 0.02 0.01 0.07 -0.01 -0.08 -0.08 0.04 0.02 0.04 -0.11 -0.15 -0.22 0.03 0.08 0.14 -0.17 0.01 0.04 0.03 -0.01 0.02 0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.03 0.05 0.00 -0.03 0.05 0.13 -0.05 0.01 0.12 0.12 -0.03 -0.10 -0.06 -0.11 -0.08 0.08 -0.02 -0.06 -0.03 -0.11 -0.03 0.12 0.01 0.01 -0.17 -0.01 -0.01 -0.11 -0.13 -0.28 -0.06 -0.21 -0.25 0.10 -0.17 -0.24 0.04 0.11 0.19 -0.17 0.09 0.18 -0.12 0.09 0.11 -0.25 -0.02 0.06 0.06 0.05 0.04 0.00 0.00 -0.03 0.02 0.07 -0.01 -0.05 -0.03 0.05 0.19 -0.01 0.00 0.05 -0.04 0.01 -0.04 -0.04 0.05 0.09 -0.01 -0.04 -0.07 -0.01 -0.04 -0.08 -0.02 0.02 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