Gaussian 09 GINC-KIMIK2067 CBGUSER 000258577 EM64L-G09RevD.01 22-Feb-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 335.10669999999976 0 1 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5295.inp" -scrdir="/scratch/" chk=000258577.chk nprocshared=4 mem=3GB #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 000258577 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 35 35 14 14 14 14 14 14 12 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 34.9688527 34.9688527 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 2 0 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 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 18 18 19 19 20 20 23 19 20 9 10 11 15 18 32 15 21 21 23 22 23 22 38 39 13 14 19 24 25 20 26 27 15 16 17 16 28 17 29 30 31 21 22 33 34 35 36 37 1.7858 1.7874 1.4013 1.4802 1.4814 1.4144 1.4042 1.0009 1.3608 1.399 1.3733 1.3487 1.3636 1.3824 1.4043 1.0175 1.0083 1.4192 1.4198 1.5334 1.1179 1.1152 1.5334 1.1173 1.1147 1.4581 1.4107 1.4053 1.3873 1.0884 1.3887 1.0876 1.0967 1.0906 1.4557 1.4189 1.1081 1.1056 1.1072 1.1059 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 15 15 18 15 21 22 22 22 38 3 3 13 3 3 3 19 19 24 3 3 3 20 20 26 15 15 16 9 9 16 9 9 17 4 4 5 12 12 13 12 12 14 4 4 21 1 1 1 10 10 33 2 2 2 11 11 35 5 5 6 7 7 8 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 18 32 32 21 23 23 38 39 39 13 14 14 19 24 25 24 25 25 20 26 27 26 27 27 16 17 17 16 28 28 17 29 29 5 12 12 13 30 30 14 31 31 21 22 22 10 33 34 33 34 34 11 35 36 35 36 36 6 18 18 8 18 18 7 37 37 121.5992 121.5183 116.1891 106.6274 127.8764 125.0907 106.3311 115.1633 118.6031 115.5833 116.8757 113.0085 120.5931 120.5577 118.8334 111.1718 109.8176 109.4318 110.218 110.4193 105.6332 109.4847 110.7958 110.3282 110.3326 110.2471 105.6015 118.8669 122.0738 119.0433 120.2492 120.7661 118.9846 120.2055 120.6466 119.1445 111.9505 122.7686 125.2796 120.7831 119.1973 120.0186 120.8728 120.1586 118.9637 105.9373 135.821 118.2406 107.8527 108.2254 108.1306 112.1816 112.4972 107.8033 107.879 108.2612 108.193 112.2084 112.3083 107.8498 129.0385 109.1488 121.8123 118.1694 119.0312 122.677 127.1325 117.5542 115.3086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 18 18 32 32 15 15 32 32 21 21 15 15 23 23 21 21 23 23 22 22 38 38 39 39 3 3 14 14 3 3 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 16 16 17 17 15 15 17 17 15 15 16 16 9 9 28 28 9 9 29 29 4 4 22 22 4 4 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 18 18 18 18 15 15 21 21 21 21 23 23 22 22 23 23 22 22 22 22 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 13 14 13 14 19 24 25 19 24 25 20 26 27 20 26 27 5 12 5 12 21 22 21 22 4 12 6 18 5 18 7 37 8 18 6 37 7 18 7 18 16 28 16 28 17 29 17 29 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 4 5 4 5 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 5 6 5 6 7 8 7 8 5.4751 -175.9906 175.5678 -5.8979 81.7351 -40.508 -156.0311 -88.8576 148.8993 33.3762 90.6205 -31.2929 -147.8758 -98.7786 139.308 22.7252 0.3856 -179.2279 173.2991 -6.3143 0.061 179.6764 -173.1041 6.5114 -0.6751 178.9268 -179.0804 0.6966 179.6239 -0.1282 1.1978 -179.64 -175.0613 1.0254 -1.6965 179.1252 -9.0202 175.045 -145.7779 38.2874 178.1203 -1.7569 -0.4389 179.6839 -178.2264 2.4553 0.3333 -178.9849 178.9419 -61.9699 59.7821 -59.0473 60.041 -178.2071 57.2821 176.3704 -61.8777 -178.2791 -59.1137 62.58 -56.0882 63.0772 -175.2291 60.1683 179.3337 -58.9726 151.8 -27.7609 -29.6697 150.7694 179.7525 0.1128 1.177 -178.4628 -179.8128 -0.623 -1.285 177.9048 -0.3203 179.3165 179.559 -0.8042 0.5355 -178.6638 179.8639 0.6646 -0.47 179.3262 179.8342 -0.3696 -179.6814 -3.7802 -0.1011 175.8001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 15931 NPrTT= 79930 LenC2= 12297 LenP2D= 37925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.04D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00327 0.00327 0.00575 0.00787 0.00933 0.01033 0.01537 0.01589 0.01605 0.01641 0.01690 0.01712 0.01782 0.01825 0.01877 0.01930 0.01974 0.02002 0.02018 0.02034 0.02088 0.02123 0.02144 0.02202 0.02714 0.02846 0.04547 0.04725 0.04821 0.05000 0.05394 0.05456 0.05500 0.05727 0.05740 0.09108 0.09150 0.12850 0.12894 0.15066 0.15893 0.15997 0.16000 0.16000 0.16002 0.16009 0.16021 0.16075 0.16107 0.16126 0.16425 0.20286 0.21995 0.22057 0.22268 0.22729 0.23037 0.23225 0.23480 0.24064 0.24310 0.24893 0.25001 0.25002 0.25009 0.25148 0.25254 0.25434 0.25833 0.27175 0.27265 0.29187 0.29478 0.31972 0.32189 0.32255 0.32413 0.32924 0.32989 0.33068 0.33075 0.33371 0.34053 0.34359 0.34484 0.34772 0.35004 0.35125 0.35556 0.37279 0.40380 0.40642 0.40815 0.41466 0.42899 0.43390 0.44082 0.44839 0.45011 0.45228 0.45830 0.46419 0.46866 0.46950 0.47797 0.48887 0.49954 0.51327 0.52838 0.53815 RFO step: Lambda=-1.75772148D-07. 1 2 0.00121397 0.00000073 0.00000506 0.00000503 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 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 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 3.56822 3.57040 2.66369 2.78667 2.78452 2.66257 2.64910 1.92275 2.56070 2.64708 2.59202 2.56880 2.58972 2.59516 2.61344 1.92481 1.91801 2.70595 2.70301 2.91217 2.08611 2.08665 2.91233 2.08676 2.08641 2.76437 2.68690 2.68338 2.64710 2.06648 2.65492 2.06660 2.06838 2.07428 2.71293 2.68313 2.07727 2.07918 2.07730 2.07887 2.06769 2.12021 2.11887 2.04409 1.87175 2.18981 2.22157 1.84393 1.97703 2.06685 2.04290 2.15064 2.08964 2.11810 2.11782 2.04727 1.93817 1.93650 1.90366 1.92050 1.90299 1.86002 1.93604 1.93679 1.90561 1.92027 1.90414 1.85910 2.07439 2.15593 2.05286 2.11465 2.10714 2.06139 2.11175 2.10848 2.06296 1.94939 2.16018 2.17362 2.11943 2.05836 2.10538 2.12040 2.11154 2.05125 1.83590 2.37275 2.07453 1.90509 1.85080 1.84877 1.96494 1.95901 1.92813 1.90700 1.85035 1.84865 1.96312 1.96024 1.92745 2.21127 1.92381 2.14810 2.04096 2.06084 2.18139 2.23901 2.03258 2.01160 -0.04291 3.09961 3.09558 -0.04508 1.47379 -0.66802 -2.71178 -1.66483 2.47655 0.43279 1.47171 -0.66851 -2.71251 -1.67286 2.47011 0.42611 0.00050 -3.13995 3.13124 -0.00921 -0.00075 3.13814 -3.13124 0.00766 -0.00001 3.14043 -3.14107 -0.00048 3.13896 -0.00151 0.00013 -3.14075 -3.14117 -0.00034 0.00080 -3.14149 -0.00014 -3.14091 -3.13683 0.00558 3.13953 -0.00639 -0.00295 3.13431 3.13895 -0.00497 -0.00175 3.13751 3.13867 -1.09425 1.09450 -0.99349 1.05677 -3.03766 1.04066 3.09093 -1.00351 -3.10556 -1.05572 1.13164 -0.95580 1.09404 -3.00178 1.07778 3.12762 -0.96820 3.10739 -0.03291 -0.03518 3.10770 3.14027 0.00391 -0.00040 -3.13676 3.13821 -0.00229 -0.00435 3.13833 0.00407 3.14029 -3.13330 0.00292 0.00549 -3.13716 -3.13384 0.00670 0.00078 3.14141 -3.13867 0.00196 -3.13955 0.00122 -0.00092 3.13985 0.00010 0.00010 -0.00001 0.00005 0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00003 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00031 0.00030 0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00009 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.00010 0.00017 -0.00001 0.00008 -0.00014 0.00007 0.00008 -0.00004 -0.00004 -0.00014 0.00000 0.00015 0.00039 0.00029 0.00010 0.00000 -0.00021 -0.00004 0.00005 0.00007 0.00024 0.00033 0.00019 0.00020 0.00036 -0.00009 -0.00008 0.00008 -0.00030 -0.00012 0.00065 0.00083 0.00051 -0.00025 -0.00047 -0.00123 -0.00005 -0.00023 0.00052 0.00038 0.00027 0.00043 -0.00053 -0.00080 0.00031 0.00015 0.00025 0.00052 0.00004 0.00021 -0.00119 -0.00101 -0.00010 -0.00015 0.00001 -0.00004 0.00012 0.00026 0.00002 0.00015 0.00012 0.00006 0.00024 -0.00004 -0.00010 0.00008 -0.00009 -0.00015 0.00003 0.00014 0.00007 0.00026 0.00014 0.00007 0.00027 0.00006 -0.00001 0.00018 -0.00111 -0.00090 -0.00120 -0.00099 -0.00010 0.00000 -0.00002 0.00008 0.00013 0.00003 0.00004 -0.00005 0.00000 -0.00011 0.00005 -0.00006 -0.00004 0.00005 -0.00018 -0.00009 -0.00056 -0.00070 0.00004 -0.00009 0.00062 0.00045 -0.00021 -0.00039 0.00064 0.00062 0.00001 0.00010 0.00016 0.00004 0.00003 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00005 -0.00003 -0.00001 -0.00007 -0.00003 -0.00007 0.00000 -0.00019 0.00004 0.00001 -0.00021 0.00001 0.00002 0.00001 0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00008 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00011 0.00014 -0.00003 -0.00005 0.00016 -0.00011 0.00012 0.00006 0.00011 0.00017 -0.00005 -0.00012 -0.00016 0.00008 0.00009 0.00010 -0.00007 0.00001 -0.00009 0.00010 -0.00005 0.00006 -0.00002 -0.00004 -0.00003 0.00015 -0.00013 -0.00007 0.00004 0.00003 -0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00010 -0.00003 -0.00007 -0.00029 -0.00015 -0.00019 0.00024 0.00027 0.00006 -0.00030 -0.00013 -0.00020 0.00019 0.00028 0.00010 0.00009 -0.00014 0.00005 0.00006 -0.00003 -0.00004 -0.00012 -0.00004 0.00016 0.00043 0.00023 0.00049 0.00028 -0.00003 0.00007 0.00017 -0.00008 0.00001 0.00012 -0.00034 -0.00032 -0.00013 -0.00028 -0.00027 -0.00008 -0.00008 -0.00008 -0.00048 -0.00049 0.00042 -0.00020 0.00083 0.00022 -0.00031 -0.00031 0.00065 0.00058 0.00012 0.00021 -0.00008 -0.00072 0.00041 0.00005 -0.00005 0.00058 -0.00013 0.00026 0.00116 0.00155 -0.00022 -0.00029 -0.00002 -0.00010 0.00023 0.00041 0.00004 0.00022 0.00022 -0.00001 0.00048 0.00013 -0.00010 0.00039 0.00008 -0.00016 0.00034 0.00020 -0.00004 0.00047 0.00019 -0.00005 0.00047 0.00011 -0.00013 0.00038 -0.00192 -0.00193 -0.00200 -0.00200 0.00000 0.00004 0.00007 0.00011 0.00002 -0.00026 -0.00005 -0.00033 -0.00003 -0.00007 0.00004 0.00000 0.00000 0.00027 -0.00017 0.00009 -0.00062 -0.00070 -0.00014 -0.00021 0.00074 0.00035 0.00007 -0.00033 3.56886 3.57103 2.66370 2.78678 2.78468 2.66260 2.64913 1.92271 2.56069 2.64708 2.59197 2.56879 2.58977 2.59514 2.61343 1.92474 1.91798 2.70588 2.70301 2.91198 2.08616 2.08667 2.91212 2.08677 2.08643 2.76439 2.68691 2.68332 2.64712 2.06647 2.65492 2.06657 2.06837 2.07428 2.71301 2.68313 2.07727 2.07915 2.07729 2.07884 2.06772 2.12011 2.11901 2.04406 1.87169 2.18997 2.22146 1.84405 1.97709 2.06696 2.04307 2.15058 2.08952 2.11793 2.11790 2.04735 1.93827 1.93643 1.90367 1.92041 1.90310 1.85997 1.93611 1.93677 1.90557 1.92024 1.90429 1.85898 2.07432 2.15597 2.05289 2.11459 2.10714 2.06145 2.11170 2.10847 2.06302 1.94937 2.16020 2.17362 2.11943 2.05839 2.10536 2.12040 2.11157 2.05122 1.83599 2.37272 2.07446 1.90480 1.85064 1.84858 1.96518 1.95928 1.92819 1.90670 1.85023 1.84845 1.96331 1.96052 1.92755 2.21136 1.92368 2.14815 2.04103 2.06081 2.18135 2.23889 2.03254 2.01176 -0.04248 3.09984 3.09607 -0.04480 1.47376 -0.66795 -2.71161 -1.66491 2.47657 0.43290 1.47138 -0.66883 -2.71264 -1.67314 2.46984 0.42603 0.00043 -3.14002 3.13076 -0.00969 -0.00034 3.13795 -3.13041 0.00788 -0.00032 3.14012 -3.14042 0.00010 3.13908 -0.00130 0.00005 -3.14147 -3.14076 -0.00028 0.00075 -3.14091 -0.00027 -3.14066 -3.13567 0.00713 3.13931 -0.00668 -0.00298 3.13421 3.13918 -0.00456 -0.00172 3.13773 3.13889 -1.09427 1.09498 -0.99336 1.05667 -3.03727 1.04074 3.09077 -1.00317 -3.10536 -1.05576 1.13212 -0.95561 1.09400 -3.00131 1.07789 3.12749 -0.96781 3.10547 -0.03484 -0.03718 3.10570 3.14026 0.00395 -0.00034 -3.13665 3.13823 -0.00255 -0.00440 3.13800 0.00405 3.14022 -3.13325 0.00292 0.00549 -3.13688 -3.13401 0.00680 0.00016 3.14072 -3.13881 0.00175 -3.13881 0.00157 -0.00086 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.006495 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.574617e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 18 18 19 19 20 20 23 19 20 9 10 11 15 18 32 15 21 21 23 22 23 22 38 39 13 14 19 24 25 20 26 27 15 16 17 16 28 17 29 30 31 21 22 33 34 35 36 37 1.8882 1.8894 1.4096 1.4746 1.4735 1.409 1.4018 1.0175 1.3551 1.4008 1.3716 1.3594 1.3704 1.3733 1.383 1.0186 1.015 1.4319 1.4304 1.5411 1.1039 1.1042 1.5411 1.1043 1.1041 1.4628 1.4218 1.42 1.4008 1.0935 1.4049 1.0936 1.0945 1.0977 1.4356 1.4199 1.0992 1.1003 1.0993 1.1001 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 15 15 18 15 21 22 22 22 38 3 3 13 3 3 3 19 19 24 3 3 3 20 20 26 15 15 16 9 9 16 9 9 17 4 4 5 12 12 13 12 12 14 4 4 21 1 1 1 10 10 33 2 2 2 11 11 35 5 5 6 7 7 8 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 18 32 32 21 23 23 38 39 39 13 14 14 19 24 25 24 25 25 20 26 27 26 27 27 16 17 17 16 28 28 17 29 29 5 12 12 13 30 30 14 31 31 21 22 22 10 33 34 33 34 34 11 35 36 35 36 36 6 18 18 8 18 18 7 37 37 121.4793 121.4025 117.1179 107.2432 125.467 127.2865 105.6496 113.2757 118.422 117.0495 123.2223 119.7276 121.3581 121.3422 117.2997 111.049 110.9534 109.0716 110.0365 109.0336 106.5715 110.927 110.9698 109.1836 110.0234 109.0991 106.5188 118.8537 123.526 117.6203 121.1603 120.7303 118.109 120.9943 120.8067 118.1988 111.6917 123.7692 124.539 121.4346 117.9352 120.6295 121.4898 120.9824 117.5278 105.1891 135.9487 118.862 109.1539 106.043 105.9265 112.5826 112.2433 110.4737 109.263 106.0175 105.9199 112.4783 112.3135 110.4345 126.6962 110.2264 123.0773 116.9386 118.0772 124.9843 128.2857 116.4581 115.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 18 18 32 32 15 15 32 32 21 21 15 15 23 23 21 21 23 23 22 22 38 38 39 39 3 3 14 14 3 3 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 16 16 17 17 15 15 17 17 15 15 16 16 9 9 28 28 9 9 29 29 4 4 22 22 4 4 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 18 18 18 18 15 15 21 21 21 21 23 23 22 22 23 23 22 22 22 22 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 13 14 13 14 19 24 25 19 24 25 20 26 27 20 26 27 5 12 5 12 21 22 21 22 4 12 6 18 5 18 7 37 8 18 6 37 7 18 7 18 16 28 16 28 17 29 17 29 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 4 5 4 5 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 5 6 5 6 7 8 7 -2.4585 177.5947 177.3636 -2.5831 84.4418 -38.2744 -155.3737 -95.3877 141.8961 24.7968 84.3228 -38.3027 -155.4154 -95.8476 141.5269 24.4142 0.0288 -179.9057 179.407 -0.5275 -0.0432 179.8024 -179.4066 0.439 -0.0007 179.9332 -179.9701 -0.0275 179.8492 -0.0865 0.0074 -179.9519 -179.976 -0.0193 0.046 -179.9942 -0.0078 -179.9612 -179.7271 0.3195 179.882 -0.3663 -0.1692 179.5825 179.8484 -0.2849 -0.1005 179.7662 179.8327 -62.696 62.7104 -56.9229 60.5484 -174.0452 59.6256 177.097 -57.4966 -177.9355 -60.4884 64.8384 -54.7632 62.684 -171.9892 61.7525 179.1996 -55.4736 178.0404 -1.8856 -2.0158 178.0582 179.924 0.2239 -0.0231 -179.7232 179.8064 -0.1313 -0.2492 179.8131 0.2334 179.9255 -179.5247 0.1674 0.3145 -179.7457 -179.5556 0.3842 0.0446 179.9896 -179.8328 0.1122 -179.8828 0.07 -0.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17443 0.81391 0.77584 0.33944 0.92635 0.80598 0.80990 -0.09545 0.12425 0.22522 1.17438 0.81391 0.75262 0.58707 0.93441 0.91371 0.76881 0.09423 0.16249 0.20536 1.17434 0.81394 0.74867 0.56054 0.93444 0.90269 0.79332 0.13424 0.14416 0.21679 1.17423 0.81411 0.75211 0.30546 0.83845 0.91238 0.87298 -0.07283 0.06391 0.22846 1.17436 0.81413 0.73252 0.76393 0.90464 0.81288 0.91733 0.24019 0.11619 0.14591 1.17438 0.81411 0.73377 0.76238 0.92522 0.79591 0.90881 0.26674 0.09726 0.14560 1.17435 0.81408 0.77032 0.37554 0.88025 0.87791 0.81469 -0.07511 0.24573 0.22181 1.17438 0.81406 0.77022 0.27723 0.90499 0.85222 0.79914 0.16369 -0.03109 0.19075 1.17446 0.81423 0.77953 0.48428 0.92950 0.86595 0.76009 0.18044 0.18891 0.21650 0.50796 0.24519 0.50902 0.24033 0.50817 0.24775 0.50937 0.23817 0.51923 0.24231 0.52001 0.24491 0.50965 0.21425 0.52015 0.25271 0.49830 0.19242 0.50745 0.19652 0.50925 0.22061 0.50827 0.20096 0.50865 0.21842 0.51125 0.24710 0.49162 0.18310 0.50524 0.20777 4.1140 6.5320 -0.1603 7.7212 -166.3839 -155.2733 -149.5846 -24.3294 3.3658 -4.0727 -9.3033 1.8073 7.4960 -24.3294 3.3658 -4.0727 -242.5933 35.5573 -3.3723 -202.3867 80.9184 -12.6672 -70.5131 -8.9191 -1.5815 18.1343 -18197.4275 -3502.3748 -297.4875 -303.6746 164.2402 -320.4442 -28.1086 56.6979 12.7553 -3746.5859 -2891.9892 -607.4744 -28.9622 51.9987 17.8691 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 0 335.10669999999976 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.377875 0.000000 4.150005 4.149935 0.000000 9.734939 8.871985 6.672681 0.000000 8.788153 9.661670 6.587759 2.287522 0.000000 11.068892 12.009416 9.065475 3.573691 2.477872 0.000000 12.887415 12.605229 10.302601 3.769445 4.145894 2.459077 0.000000 12.944385 11.391356 9.781542 3.224202 4.812716 4.251539 2.346888 0.000000 4.966421 4.946801 1.409564 5.286398 5.208623 7.683189 8.894292 8.430393 0.000000 2.801733 5.019277 1.474645 7.715980 7.246364 9.694857 11.188397 10.902521 2.516407 0.000000 4.997849 2.804652 1.473503 7.356224 7.651749 10.106730 11.095749 10.288481 2.514460 2.515293 0.000000 7.228554 7.189650 4.292834 2.533066 2.494764 4.903589 6.015571 5.755569 2.883270 5.216203 5.215073 0.000000 4.820290 6.322153 2.477491 4.990910 4.321077 6.774889 8.300682 8.214890 1.431925 2.925454 3.832784 2.461969 0.000000 6.335885 4.778734 2.475939 4.434632 4.959131 7.341432 8.182313 7.406997 1.430371 3.832958 2.922089 2.464608 2.444412 0.000000 8.495852 8.500564 5.754756 1.408969 1.355065 3.531209 4.564190 4.533692 4.345304 6.632914 6.654551 1.462843 3.781897 3.823154 0.000000 6.056694 7.290122 3.758308 3.799440 2.920381 5.377774 6.931314 7.001269 2.467462 4.326015 4.981588 1.421845 1.400786 2.813705 2.483747 0.000000 7.315635 6.012687 3.759565 3.030602 3.792224 6.067745 6.784946 6.033786 2.467679 4.983794 4.326776 1.419982 2.811413 1.404925 2.539843 2.431058 0.000000 10.732712 10.262750 7.936061 1.401843 2.326730 2.468156 2.392832 2.486015 6.531743 8.882283 8.703270 3.672123 6.044810 5.789634 2.263037 4.728140 4.393665 0.000000 1.888219 6.018152 2.486333 8.197375 7.560764 9.947300 11.544674 11.379906 3.289298 1.541056 3.381081 5.716229 3.437722 4.572605 7.063214 4.739597 5.613767 9.296779 0.000000 5.999326 1.889375 2.483651 7.672627 8.139564 10.544542 11.398506 10.465720 3.284167 3.383639 1.541137 5.711010 4.570552 3.429603 7.089141 5.609468 4.735850 9.028884 4.603412 0.000000 10.179215 10.673712 7.860743 2.254050 1.400773 1.371638 2.758251 3.762619 6.460364 8.600497 8.832144 3.617676 5.678856 6.019085 2.196001 4.282505 4.717059 1.435618 8.922398 9.253272 0.000000 12.145211 11.355092 9.278127 2.615766 3.651051 2.871128 1.370419 1.382970 7.883074 10.270776 9.965519 5.055163 7.455033 7.043711 3.675284 6.147060 5.638914 1.419853 10.689527 10.232374 2.458623 0.000000 12.348339 12.823831 10.140237 4.054466 3.628433 1.359350 1.373301 3.603131 8.737957 10.869504 11.085888 5.880085 7.944889 8.234590 4.431524 6.544885 6.887019 2.692701 11.153692 11.464017 2.280963 2.357015 0.000000 2.946782 5.734111 2.134834 7.553917 6.848190 9.241336 10.869101 10.759066 2.711196 1.103923 3.371620 5.043037 2.658375 4.096048 6.380719 3.983804 5.055283 8.630466 2.181565 3.956738 8.222884 10.033971 10.458078 0.000000 2.956714 4.612473 2.111389 8.630252 8.260639 10.712995 12.157497 11.781955 3.380486 1.104210 2.570939 6.169027 3.955299 4.557238 7.601552 5.347044 5.807233 9.832647 2.168876 3.154695 9.601987 11.205706 11.873126 1.770099 0.000000 5.712933 2.930345 2.134299 6.971432 7.508310 9.910331 10.722892 9.770481 2.709240 3.370629 1.104264 5.042081 4.094802 2.655705 6.417303 5.052885 3.985133 8.342487 3.952145 2.181725 8.600736 9.543203 10.810793 4.231039 3.589562 0.000000 4.577101 2.981195 2.111723 8.368030 8.558404 11.024537 12.089431 11.318991 3.380125 2.570993 1.104081 6.168968 4.558677 3.952830 7.618184 5.805914 5.348487 9.701101 3.151558 2.169701 9.775575 10.977751 12.039270 3.590118 2.312546 1.769662 0.000000 3.987769 6.796748 2.736973 5.922871 4.931116 7.295484 9.031703 9.137341 2.201481 2.587544 4.205311 3.435823 1.093533 3.448755 4.628723 2.145097 3.904427 6.869557 2.931433 4.990960 6.327509 8.289128 8.541797 2.072330 3.628211 4.653851 4.728016 0.000000 6.799065 3.937541 2.736459 5.067112 5.908240 8.217338 8.834520 7.801390 2.200946 4.206194 2.585134 3.438439 3.449547 1.093599 4.687869 3.906799 2.149836 6.462427 4.991711 2.923805 6.866348 7.616063 9.018286 4.656361 4.727345 2.070805 3.625892 4.377652 0.000000 6.310347 8.324852 4.647677 4.067323 2.542858 4.829389 6.687825 7.125302 3.461667 4.969157 5.959450 2.162820 2.173135 3.908135 2.659173 1.094539 3.416806 4.703317 5.243166 6.595399 3.939343 6.102748 6.098401 4.464631 6.006378 6.087270 6.718822 2.473761 5.001040 0.000000 8.331964 6.204412 4.620156 2.748218 4.158487 6.168109 6.473016 5.377844 3.442985 5.939604 4.927669 2.196800 3.908554 2.145731 2.806824 3.440299 1.097663 4.146379 6.579588 5.195245 4.797140 5.215059 6.792281 6.076631 6.692733 4.418567 5.965228 5.001783 2.429030 4.341473 0.000000 9.959090 8.339569 6.588566 1.017477 3.257258 4.531299 4.349780 3.215417 5.266412 7.768344 7.077141 2.839027 5.247472 4.192285 2.164277 4.236973 2.830567 2.174531 8.317055 7.311167 3.248210 3.043905 4.862748 7.716444 8.615216 6.597609 8.110559 6.264487 4.625037 4.715191 2.199472 0.000000 2.433297 6.672511 2.803014 7.540646 6.761270 9.087037 10.744825 10.704779 3.128777 2.210029 3.901302 5.109823 2.946696 4.373040 6.362888 4.079877 5.198577 8.560952 1.099244 5.189026 8.112692 9.950669 10.303823 2.559842 3.103807 4.273221 3.890186 2.429438 4.964812 4.480653 6.192535 7.747294 0.000000 2.432302 5.722264 2.798586 8.662018 8.233043 10.626096 12.093034 11.776874 3.752939 2.206600 3.235909 6.264710 4.188817 4.839069 7.629957 5.458365 5.969816 9.816724 1.100254 4.596094 9.553227 11.176690 11.784093 3.109574 2.521068 3.654081 2.743555 3.872857 5.056883 6.057958 6.835153 8.684469 1.806923 0.000000 6.640608 2.433983 2.781624 6.869286 7.479364 9.817057 10.555321 9.569526 3.104216 3.879769 2.208823 5.089819 4.345972 2.931732 6.384026 5.172761 4.069241 8.216257 5.170743 1.099258 8.515618 9.375284 10.676561 4.247834 3.870353 2.571834 3.103918 4.935765 2.429257 6.177306 4.435356 6.472511 5.584347 5.300032 0.000000 5.710604 2.433137 2.813306 8.359518 8.620676 11.030185 12.023484 11.217075 3.772708 3.254624 2.207417 6.288120 4.866038 4.203153 7.672416 5.995682 5.479207 9.673035 4.606869 1.100089 9.787383 10.910227 12.006257 3.682693 2.754800 3.108784 2.510648 5.084923 3.881209 6.889267 6.037131 8.078243 5.326755 4.710883 1.806369 0.000000 13.135166 13.888217 11.116514 5.146973 4.544284 2.090556 2.089358 4.435806 9.722938 11.780571 12.106545 6.892154 8.858105 9.279855 5.461459 7.458780 7.947799 3.786298 12.023967 12.497032 3.274504 3.321048 1.094174 11.325156 12.794019 11.854284 13.045123 9.384533 10.086571 6.915767 7.881068 5.954268 11.146447 12.682942 11.716950 13.009609 0.000000 13.942661 12.337007 10.799606 4.229161 5.678342 4.760397 2.486996 1.018566 9.448894 11.919358 11.293590 6.762207 9.218496 8.419648 5.508880 7.986568 7.050171 3.371005 12.387404 11.451416 4.515009 2.057007 3.855791 11.766102 12.799385 10.760737 12.324395 10.127450 8.792068 8.062995 6.374707 4.227478 11.698325 12.781996 10.542515 12.205080 4.489192 0.000000 12.654812 10.617472 9.289964 3.049146 5.006793 4.918237 3.292607 1.014965 7.986664 10.492259 9.674696 5.488246 7.937210 6.854875 4.449769 6.826656 5.534228 2.771013 11.016003 9.805513 4.183672 2.116806 4.461294 10.425540 11.325182 9.107011 10.708925 8.921101 7.133700 7.105615 4.749623 2.725202 10.404856 11.349125 8.903821 10.602291 5.365436 1.758668 0.000000 0.3422498 0.0741967 0.0617910 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79930 LenC2= 12221 LenP2D= 37693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.46D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 251 251 251 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1828.18645386010 -1828.21569292861 -0.029239068513 -1828.37279220465 -0.157099276040 -1828.37376219869 -0.000969994038 -1828.46363727230 -0.089875073614 -1828.46655454816 -0.002917275857 -1828.46703619163 -0.000481643466 -1828.46718941331 -0.000153221683 -1828.46720027635 -0.000010863037 -1828.46729315455 -0.000092878201 -1828.46729717061 -0.000004016066 -1828.46729341195 0.000003758658 -1828.46729925353 -0.000005841573 -1828.46729935371 -0.000000100186 -1828.46729935537 -0.000000001658 -1828.46729935557 -0.000000000196 -1828.46729935557 -0.000000000006 -1828.46729935556 0.000000000016 -1828.46729936 18 1.821997070173e+03 -8.252303788125e+03 2.625373479668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 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. 1.61856766e+00 2.56987047e+00 -6.30709072e-02 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 17 17 7 7 7 7 7 7 6 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 0.021795455 -0.030557501 0.009930062 0.018609498 0.031971124 -0.012689817 0.012825532 -0.001575564 -0.005067444 -0.014333814 -0.021903322 -0.004127621 0.003964917 -0.000195415 0.002359919 0.010018371 -0.009096580 -0.000167711 -0.003246501 -0.004760169 0.002194641 -0.002975640 -0.008769957 -0.006592563 0.011746015 0.002511856 0.001869687 -0.006775922 0.008059212 0.008657194 -0.006496103 -0.007566530 -0.002848926 -0.013029984 -0.005331760 0.000240700 0.003274761 -0.002894357 0.000768221 0.005327002 0.002410553 -0.000911031 -0.008714211 -0.001539463 -0.000234172 -0.005991435 -0.009015722 0.002271385 -0.005185122 0.006278797 0.000060616 -0.000845037 -0.011593016 -0.002228887 -0.018740901 0.018753297 -0.015100225 -0.014523098 -0.019216318 0.016126287 -0.003255141 0.020833069 0.000455049 0.000786544 0.006025214 0.004444944 -0.005036834 0.008723152 -0.000715672 0.005106437 0.002697657 -0.006564853 -0.004891721 -0.001829604 -0.004374042 0.004340608 -0.002169633 0.006290798 -0.004767595 0.001072320 0.004385391 0.000561505 -0.002584923 0.000663671 0.000660036 0.003316724 -0.000689523 -0.000766573 0.002076255 -0.000969242 -0.002002452 0.003051062 -0.002293422 0.008630617 0.013895928 0.003408623 0.002840731 0.002574290 0.003224181 -0.000416677 0.000954030 0.003364369 0.002341218 -0.002487305 -0.003274224 -0.000957016 -0.001043658 -0.003570861 0.005806279 0.003000321 0.000036003 -0.006568485 -0.002821844 0.003198123 0.010884734 0.008747778 -0.001529628 0.031971124 0.008626875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1828.48268504377 -1828.48272814107 -0.000043097302 -1828.48272813302 0.000000008052 -1828.48272835790 -0.000000224883 -1828.48272841943 -0.000000061527 -1828.48272842909 -0.000000009658 -1828.48272842921 -0.000000000121 -1828.48272842929 -0.000000000080 -1828.48272842924 0.000000000048 -1828.48272843 9 1.821592553191e+03 -8.219114047946e+03 2.609047774424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.704557 -100.701554 -14.071992 -14.057786 -14.031288 -13.994866 -13.993915 -13.988264 -10.000596 -9.986378 -9.975960 -9.975832 -9.973341 -9.971340 -9.969673 -9.961182 -9.958001 -9.951255 -9.933822 -9.932723 -9.926213 -9.921622 -9.920050 -9.183153 -9.180146 -7.008886 -7.005918 -6.995346 -6.995088 -6.992328 -6.992048 -0.954238 -0.903847 -0.901514 -0.860135 -0.817551 -0.799592 -0.792269 -0.785258 -0.780523 -0.730581 -0.714068 -0.698010 -0.693591 -0.658668 -0.615396 -0.603330 -0.600228 -0.584184 -0.574692 -0.565738 -0.546933 -0.529122 -0.508921 -0.498991 -0.480581 -0.473932 -0.466665 -0.450039 -0.445034 -0.435415 -0.427853 -0.421282 -0.420156 -0.407416 -0.405873 -0.393253 -0.392217 -0.378269 -0.373002 -0.369618 -0.366297 -0.361661 -0.352753 -0.347546 -0.344666 -0.319385 -0.318478 -0.294120 -0.272739 -0.270150 -0.268888 -0.266141 -0.260918 -0.247364 -0.244760 -0.236458 -0.224208 -0.202602 -0.194748 -0.188282 -0.083405 -0.058993 -0.049452 -0.038427 -0.036233 -0.026820 0.004416 0.019175 0.049849 0.056891 0.059280 0.072862 0.079204 0.089574 0.096726 0.099368 0.100100 0.101267 0.106392 0.111243 0.120814 0.134846 0.137744 0.141229 0.145422 0.150940 0.157879 0.162332 0.167358 0.175605 0.184245 0.189936 0.191947 0.200363 0.208514 0.212387 0.215549 0.223475 0.229661 0.233330 0.242941 0.247037 0.252803 0.260325 0.268698 0.271456 0.274539 0.281785 0.287094 0.301282 0.307874 0.310132 0.314843 0.316658 0.319332 0.325609 0.330962 0.333624 0.342376 0.353749 0.359380 0.362995 0.367480 0.370230 0.375694 0.387982 0.392214 0.398603 0.400898 0.405066 0.407285 0.415946 0.421377 0.425108 0.432992 0.434989 0.440182 0.454018 0.473154 0.476887 0.479871 0.486838 0.502841 0.508518 0.515041 0.548177 0.553147 0.567473 0.576688 0.584777 0.600971 0.606663 0.611792 0.614620 0.623525 0.628701 0.648230 0.651151 0.655847 0.662430 0.670128 0.672044 0.697501 0.700894 0.709506 0.717196 0.726976 0.743721 0.751653 0.758742 0.776500 0.790867 0.800343 0.818114 0.848812 0.854401 0.862229 0.864593 0.890153 0.905783 0.906474 0.912815 0.932788 0.943030 0.954733 0.970215 0.983506 0.988343 1.007612 1.011717 1.024921 1.033071 1.052365 1.071382 1.076702 1.094507 1.098461 1.115034 1.123526 1.136243 1.153936 1.162658 1.185835 1.197628 1.223297 1.254871 1.304922 1.330452 1.394492 1.400419 1.447358 1.452261 1.475894 1.495103 1.525445 1.568532 5.888625 5.889855 5.892715 5.895370 5.908023 5.911099 8.645020 8.660202 22.284502 22.411344 22.461261 22.472481 22.496029 22.515942 22.555845 22.560866 22.572082 22.593260 22.599393 22.674233 22.685997 22.736707 22.780929 31.444217 31.467722 31.523852 31.536310 31.541750 31.588838 217.518718 217.535872 137.017146 137.017144 22.044646 22.047080 22.046281 22.046248 22.045892 22.045975 15.956625 15.954470 15.957659 15.957100 15.957656 15.958007 15.958021 15.953417 15.952815 15.956032 15.954112 15.953549 15.954160 15.953899 15.953781 21.398427 21.398436 20.479887 20.479855 20.497477 20.497830 20.497492 20.497874 1.777491 1.792469 1.849478 1.939175 2.079881 1.625015 2.215521 2.181909 2.298916 1.760544 2.006248 1.870772 1.753325 1.972805 1.822945 1.670658 1.685586 1.702440 1.609697 1.524394 1.522173 1.387315 1.187472 1.551098 1.520705 1.546687 1.582922 1.160152 1.117020 1.649379 1.308205 1.551711 1.121186 1.350712 1.536240 1.257318 1.304697 1.802716 1.566625 1.247444 1.586188 1.338028 1.375215 1.621427 1.181230 1.379374 1.433629 1.424624 2.302455 2.284808 2.285375 2.292798 1.600386 1.182677 1.970254 1.519308 1.966124 1.737011 1.889622 1.625707 1.749641 1.517420 2.340077 2.323265 1.804451 2.062029 1.321722 1.896173 1.202699 1.154188 1.305300 1.518778 1.179054 1.314312 1.318306 1.670030 1.726085 1.985647 1.750541 1.427348 1.801172 1.431202 1.395195 1.426492 1.656878 1.488057 1.429512 1.480715 1.284815 1.669805 1.421441 1.585419 1.603833 1.520491 1.404368 1.976497 1.382021 1.353239 1.125003 1.721972 1.477462 1.486611 1.464890 1.563671 1.561941 1.717146 1.548606 1.549080 1.422754 1.773983 1.812443 1.452952 1.607623 1.559465 1.594175 1.459650 1.991823 1.494622 2.119997 1.925554 2.024980 2.305530 1.849809 2.219075 1.915008 2.066599 2.164406 2.082345 2.141372 2.455463 2.314743 2.179700 1.714751 1.741584 2.010156 2.218794 2.245790 1.957894 2.507316 2.058611 1.773631 2.869926 1.872175 2.664962 1.721969 2.851217 3.304301 2.362840 2.191137 2.591940 2.723183 2.576290 2.547384 2.580344 2.847659 2.794140 2.207060 2.214150 1.975976 2.289958 2.680209 2.720936 3.116204 3.155060 2.945868 2.509319 2.101862 2.235162 2.885008 2.307453 2.532060 2.761646 2.708678 2.626108 2.802043 2.825631 2.826911 2.803278 2.905638 2.873947 2.494185 2.997869 2.887339 3.008803 2.958208 2.998482 2.774663 2.734133 2.829244 2.854396 2.777637 3.013597 2.684363 2.580774 2.934422 2.873790 2.757430 2.851803 2.816144 2.797948 2.854165 2.857886 2.962867 2.717903 2.776164 2.742713 2.817364 3.356394 3.647290 3.075851 3.117707 3.595462 3.374107 3.697166 4.129132 4.245839 16.528204 16.524294 16.520984 16.527682 16.559673 16.561304 34.761651 34.769074 57.409322 57.413178 57.408881 57.407407 57.398561 57.410038 57.406748 57.378324 57.403852 57.398573 57.385756 57.390744 57.394982 57.401647 57.383161 80.071298 80.071115 80.070296 80.071728 80.070809 80.068363 561.711284 561.729419 1.821592553191D+03 PT5404.700S 2018-02-22T01:20:52.000+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 Cl Cl N N N N N N C 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 0.002464 -0.003513 -0.177260 -0.448344 -0.033184 0.024809 -0.050538 -0.601213 0.472462 -0.394605 -0.385885 0.357970 -0.372533 -0.379931 0.100129 -0.407002 -0.423141 0.110756 -0.622094 -0.624174 -0.099569 0.084404 -0.393890 0.246844 0.250654 0.244080 0.252459 0.238456 0.235081 0.276096 0.227143 0.309284 0.296025 0.270141 0.290770 0.272928 0.241644 0.325278 0.286998 0.00000 -13.99487 -13.99391 -13.98826 -10.00060 -9.98638 -9.97596 -9.97583 -9.97334 -9.97134 -9.96967 -9.96118 -9.95800 -9.95125 -9.93382 -9.93272 -9.92621 -9.92162 -9.92005 -9.18315 -9.18015 -7.00889 -7.00592 -6.99535 -6.99509 -6.99233 -6.99205 -0.95424 -0.90385 -0.90151 -0.86014 -0.81755 -0.79959 -0.79227 -0.78526 -0.78052 -0.73058 -0.71407 -0.69801 -0.69359 -0.65867 -0.61540 -0.60333 -0.60023 -0.58418 -0.57469 -0.56574 -0.54693 -0.52912 -0.50892 -0.49899 -0.48058 -0.47393 -0.46666 -0.45004 -0.44503 -0.43541 -0.42785 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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0.81414 0.81327 -0.09496 0.17106 0.21225 1.17439 0.81392 0.75241 0.59791 0.92897 0.93390 0.74472 0.08081 0.16943 0.20961 1.17437 0.81395 0.74730 0.57085 0.92455 0.91282 0.77657 0.13168 0.10043 0.24291 1.17419 0.81410 0.75189 0.28168 0.83787 0.91337 0.88604 -0.07852 0.07086 0.22470 1.17448 0.81408 0.73592 0.77192 0.89479 0.77280 0.91294 0.23910 0.12009 0.14856 1.17449 0.81408 0.73624 0.77153 0.91738 0.75133 0.91064 0.25469 0.10774 0.14741 1.17433 0.81404 0.77128 0.37470 0.88020 0.88227 0.81949 -0.07650 0.24455 0.22169 1.17437 0.81407 0.77088 0.25313 0.90657 0.85005 0.80227 0.15739 -0.02681 0.17068 1.17446 0.81420 0.78053 0.47834 0.92910 0.86676 0.76361 0.18496 0.19167 0.21669 0.51229 0.23399 0.51337 0.23651 0.51252 0.23781 0.51341 0.23427 0.51720 0.24477 0.51774 0.24797 0.50896 0.20411 0.51927 0.28825 0.49334 0.20493 0.51072 0.19415 0.51052 0.22113 0.51110 0.19662 0.51041 0.21822 0.51587 0.24001 0.48503 0.17597 0.49572 0.20086 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 Cl Cl N N N N N N C 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 -0.049021 -0.052881 -0.167405 -0.453381 -0.030556 0.015371 -0.057073 -0.631296 0.451578 -0.390356 -0.392027 0.383719 -0.364771 -0.382835 0.074824 -0.406061 -0.395437 0.123825 -0.584679 -0.585520 -0.106059 0.127405 -0.400317 0.253719 0.250128 0.249669 0.252314 0.238027 0.234288 0.286930 0.192479 0.301729 0.295130 0.268349 0.292278 0.271372 0.244119 0.339004 0.303420 0.00000 1.34184517e+00 2.72412047e+00 -6.67824154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4106 6.9240 -1.6974 7.9029 -168.0114 -156.1131 -150.3544 -26.2748 6.9009 -2.7575 -9.8518 2.0466 7.8052 -26.2748 6.9009 -2.7575 -265.0533 36.0232 -21.2879 -226.0908 93.7830 -29.6831 -73.5136 -5.0818 -22.1087 2.2363 -18497.9301 -3661.1195 -325.5839 -348.5971 213.5367 -297.7340 -87.0856 84.8685 -13.9462 -3879.9654 -2922.1175 -640.9692 -103.6120 100.4703 5.9529 0 -1828.4827284 6.659E-9 4.084E-5 -7.3245622,1.5215825,5.8029797,-19.5346818,5.1306507,-2.0501684 C01 [X(C15H16Cl2N6)] 1.3418452 2.7241205 -0.6678242 @ 0.000056297 -0.000073612 0.000047090 0.000048816 0.000072953 -0.000050051 -0.000074576 0.000004584 0.000003746 0.000064390 0.000038162 0.000005313 -0.000029406 0.000034659 -0.000061540 0.000001825 0.000066239 0.000003336 0.000020689 -0.000032829 0.000007975 -0.000031715 -0.000023118 -0.000001039 -0.000041695 -0.000012603 -0.000023901 0.000054554 -0.000089933 -0.000073500 0.000068082 0.000110088 0.000080322 0.000027817 0.000054711 -0.000011838 0.000035503 -0.000007290 0.000022558 0.000006078 0.000028020 -0.000004650 0.000006417 -0.000018183 0.000035439 -0.000009336 -0.000005548 0.000016097 -0.000021966 -0.000045762 0.000001525 0.000006219 0.000042341 -0.000040193 -0.000079890 0.000151300 0.000017239 -0.000079862 -0.000156658 -0.000014165 -0.000021135 -0.000120271 0.000049339 0.000014857 0.000026453 -0.000023013 -0.000013340 0.000002561 0.000047978 -0.000009640 -0.000010816 0.000025504 -0.000003162 0.000009265 0.000015167 0.000005902 -0.000000012 -0.000014302 -0.000001378 -0.000012204 -0.000030728 0.000002580 0.000009248 0.000003262 0.000002091 -0.000016786 -0.000005393 0.000002461 0.000002917 0.000004164 0.000006524 0.000000045 -0.000001806 -0.000044579 -0.000020022 -0.000001068 0.000008853 -0.000011436 -0.000010403 -0.000001728 -0.000025338 -0.000003704 0.000000503 0.000009855 0.000003701 0.000001938 0.000028058 0.000003708 -0.000002436 -0.000021321 -0.000019102 0.000043400 0.000017806 -0.000008009 -0.000019954 -0.000005520 0.000004940 335.10669999999976 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000258577 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16Cl2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.10669999999976 0 1 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6041.inp" -scrdir="/scratch/" chk=000258577-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 000258577 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 35 35 14 14 14 14 14 14 12 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 34.9688527 34.9688527 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 2 0 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 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| 0.000170 0.000042 0.012630 0.003268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.071694e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.9910194151 278 640 278 91 91 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 0 335.10669999999976 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.377875 0.000000 4.150005 4.149935 0.000000 9.734939 8.871985 6.672681 0.000000 8.788153 9.661670 6.587759 2.287522 0.000000 11.068892 12.009416 9.065474 3.573691 2.477872 0.000000 12.887415 12.605229 10.302601 3.769445 4.145893 2.459077 0.000000 12.944385 11.391357 9.781542 3.224203 4.812717 4.251539 2.346888 0.000000 4.966421 4.946801 1.409564 5.286398 5.208622 7.683188 8.894292 8.430393 0.000000 2.801733 5.019277 1.474644 7.715980 7.246364 9.694857 11.188397 10.902521 2.516408 0.000000 4.997849 2.804652 1.473503 7.356223 7.651748 10.106729 11.095749 10.288481 2.514459 2.515292 0.000000 7.228554 7.189651 4.292834 2.533065 2.494764 4.903589 6.015570 5.755569 2.883270 5.216204 5.215073 0.000000 4.820290 6.322153 2.477490 4.990909 4.321077 6.774889 8.300682 8.214891 1.431925 2.925454 3.832783 2.461968 0.000000 6.335885 4.778735 2.475940 4.434632 4.959130 7.341432 8.182313 7.406997 1.430371 3.832959 2.922089 2.464608 2.444412 0.000000 8.495852 8.500565 5.754756 1.408969 1.355065 3.531209 4.564190 4.533693 4.345304 6.632914 6.654550 1.462842 3.781897 3.823153 0.000000 6.056693 7.290122 3.758308 3.799440 2.920381 5.377774 6.931314 7.001270 2.467461 4.326015 4.981588 1.421845 1.400785 2.813705 2.483748 0.000000 7.315635 6.012688 3.759565 3.030601 3.792224 6.067745 6.784946 6.033787 2.467678 4.983794 4.326775 1.419982 2.811413 1.404924 2.539843 2.431058 0.000000 10.732712 10.262750 7.936060 1.401842 2.326731 2.468157 2.392832 2.486015 6.531743 8.882283 8.703269 3.672122 6.044809 5.789633 2.263037 4.728140 4.393664 0.000000 1.888219 6.018152 2.486333 8.197375 7.560764 9.947300 11.544674 11.379906 3.289299 1.541056 3.381081 5.716229 3.437723 4.572605 7.063214 4.739597 5.613767 9.296779 0.000000 5.999327 1.889375 2.483652 7.672627 8.139564 10.544542 11.398505 10.465721 3.284167 3.383639 1.541137 5.711010 4.570552 3.429603 7.089141 5.609467 4.735850 9.028883 4.603412 0.000000 10.179215 10.673713 7.860743 2.254050 1.400773 1.371638 2.758250 3.762619 6.460365 8.600498 8.832144 3.617675 5.678856 6.019085 2.196002 4.282505 4.717060 1.435618 8.922399 9.253272 0.000000 12.145211 11.355092 9.278127 2.615766 3.651052 2.871128 1.370419 1.382971 7.883074 10.270776 9.965519 5.055163 7.455033 7.043711 3.675285 6.147060 5.638914 1.419853 10.689527 10.232374 2.458623 0.000000 12.348338 12.823831 10.140237 4.054466 3.628433 1.359350 1.373300 3.603130 8.737956 10.869504 11.085888 5.880084 7.944888 8.234589 4.431523 6.544885 6.887018 2.692701 11.153692 11.464016 2.280962 2.357014 0.000000 2.946782 5.734111 2.134834 7.553917 6.848189 9.241335 10.869100 10.759066 2.711196 1.103924 3.371620 5.043037 2.658375 4.096048 6.380718 3.983803 5.055283 8.630465 2.181566 3.956739 8.222884 10.033970 10.458077 0.000000 2.956714 4.612473 2.111388 8.630251 8.260639 10.712994 12.157496 11.781956 3.380486 1.104210 2.570939 6.169028 3.955299 4.557238 7.601552 5.347043 5.807233 9.832646 2.168876 3.154695 9.601987 11.205706 11.873125 1.770099 0.000000 5.712933 2.930345 2.134299 6.971432 7.508310 9.910331 10.722893 9.770482 2.709240 3.370628 1.104263 5.042082 4.094802 2.655706 6.417303 5.052885 3.985133 8.342487 3.952145 2.181725 8.600736 9.543204 10.810793 4.231038 3.589562 0.000000 4.577101 2.981195 2.111723 8.368030 8.558404 11.024537 12.089431 11.318992 3.380126 2.570993 1.104082 6.168968 4.558678 3.952830 7.618184 5.805914 5.348487 9.701100 3.151558 2.169700 9.775576 10.977751 12.039270 3.590118 2.312547 1.769661 0.000000 3.987768 6.796748 2.736973 5.922871 4.931116 7.295484 9.031703 9.137341 2.201482 2.587544 4.205311 3.435823 1.093534 3.448755 4.628723 2.145096 3.904427 6.869557 2.931433 4.990960 6.327510 8.289129 8.541797 2.072329 3.628210 4.653851 4.728016 0.000000 6.799065 3.937541 2.736460 5.067112 5.908240 8.217338 8.834520 7.801390 2.200946 4.206194 2.585134 3.438439 3.449547 1.093599 4.687869 3.906799 2.149836 6.462427 4.991712 2.923805 6.866348 7.616063 9.018285 4.656361 4.727346 2.070805 3.625893 4.377653 0.000000 6.310348 8.324853 4.647678 4.067323 2.542857 4.829388 6.687824 7.125302 3.461668 4.969158 5.959450 2.162820 2.173135 3.908135 2.659173 1.094539 3.416806 4.703317 5.243167 6.595400 3.939343 6.102747 6.098400 4.464631 6.006378 6.087271 6.718823 2.473762 5.001040 0.000000 8.331964 6.204413 4.620156 2.748218 4.158487 6.168108 6.473015 5.377844 3.442985 5.939604 4.927669 2.196800 3.908553 2.145731 2.806824 3.440299 1.097664 4.146378 6.579589 5.195245 4.797140 5.215059 6.792280 6.076631 6.692733 4.418568 5.965228 5.001783 2.429030 4.341473 0.000000 9.959091 8.339570 6.588566 1.017478 3.257258 4.531298 4.349780 3.215417 5.266412 7.768344 7.077141 2.839027 5.247472 4.192285 2.164277 4.236973 2.830567 2.174530 8.317056 7.311167 3.248210 3.043905 4.862747 7.716444 8.615216 6.597610 8.110559 6.264487 4.625037 4.715191 2.199472 0.000000 2.433297 6.672511 2.803014 7.540645 6.761270 9.087037 10.744824 10.704780 3.128778 2.210029 3.901302 5.109823 2.946696 4.373040 6.362888 4.079877 5.198577 8.560951 1.099244 5.189026 8.112692 9.950669 10.303823 2.559842 3.103807 4.273221 3.890186 2.429438 4.964812 4.480653 6.192535 7.747294 0.000000 2.432302 5.722265 2.798586 8.662018 8.233042 10.626096 12.093033 11.776875 3.752939 2.206599 3.235909 6.264710 4.188817 4.839068 7.629957 5.458364 5.969816 9.816724 1.100254 4.596095 9.553227 11.176690 11.784092 3.109573 2.521068 3.654080 2.743556 3.872856 5.056884 6.057958 6.835152 8.684469 1.806923 0.000000 6.640609 2.433984 2.781625 6.869286 7.479364 9.817057 10.555321 9.569526 3.104216 3.879769 2.208823 5.089820 4.345972 2.931733 6.384026 5.172761 4.069241 8.216256 5.170744 1.099257 8.515618 9.375285 10.676561 4.247834 3.870353 2.571833 3.103918 4.935765 2.429257 6.177307 4.435356 6.472511 5.584347 5.300032 0.000000 5.710604 2.433137 2.813306 8.359518 8.620677 11.030185 12.023484 11.217075 3.772708 3.254624 2.207417 6.288121 4.866039 4.203154 7.672416 5.995682 5.479207 9.673035 4.606869 1.100089 9.787383 10.910228 12.006257 3.682694 2.754801 3.108784 2.510648 5.084924 3.881209 6.889267 6.037132 8.078243 5.326756 4.710884 1.806370 0.000000 13.135166 13.888218 11.116514 5.146973 4.544284 2.090556 2.089358 4.435806 9.722939 11.780571 12.106545 6.892154 8.858105 9.279854 5.461459 7.458781 7.947799 3.786298 12.023968 12.497032 3.274504 3.321048 1.094175 11.325156 12.794020 11.854285 13.045123 9.384534 10.086571 6.915766 7.881068 5.954268 11.146447 12.682942 11.716950 13.009609 0.000000 13.942661 12.337008 10.799606 4.229161 5.678342 4.760397 2.486996 1.018565 9.448894 11.919358 11.293590 6.762207 9.218496 8.419647 5.508880 7.986568 7.050171 3.371005 12.387405 11.451415 4.515008 2.057007 3.855791 11.766102 12.799385 10.760738 12.324395 10.127450 8.792068 8.062994 6.374707 4.227478 11.698325 12.781996 10.542515 12.205080 4.489191 0.000000 12.654813 10.617473 9.289965 3.049147 5.006793 4.918237 3.292607 1.014965 7.986665 10.492260 9.674696 5.488246 7.937210 6.854875 4.449769 6.826656 5.534229 2.771013 11.016004 9.805513 4.183672 2.116806 4.461294 10.425540 11.325182 9.107011 10.708925 8.921101 7.133700 7.105615 4.749623 2.725202 10.404856 11.349125 8.903821 10.602292 5.365436 1.758668 0.000000 C15H16Cl2N6 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 0 335.10669999999976 AuxInfo=1/0/N:16,17,13,14,19,20,10,11,23,12,9,18,22,15,21,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2/rA:39ClClNNN2N2N2NC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s3;;s9;s9;s4s5s12;s12s13;s12s14;s4;s1s10;s2s11;s5s6s18;s7s8s18;s6s7;s10;s10;s11;s11;s13;s14;s16;s17;s4;s19;s19;s20;s20;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422497 0.0741967 0.0617910 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= 15931 NPrTT= 79930 LenC2= 12221 LenP2D= 37693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.46D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 251 251 251 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1828.20457096300 -1828.21674760626 -0.012176643259 -1828.37565010656 -0.158902500308 -1827.86901230613 0.506637800435 -1828.43487264368 -0.565860337551 -1828.48088203486 -0.046009391183 -1828.48248154451 -0.001599509643 -1828.48264104602 -0.000159501514 -1828.48265616943 -0.000015123414 -1828.48266076311 -0.000004593673 -1828.48272865713 -0.000067894024 -1828.48273432765 -0.000005670524 -1828.48273322582 0.000001101835 -1828.48273449944 -0.000001273625 -1828.48273451655 -0.000000017104 -1828.48273451715 -0.000000000599 -1828.48273451727 -0.000000000124 -1828.48273451726 0.000000000014 -1828.48273451723 0.000000000031 -1828.48273452 19 1.821592500167e+03 -8.219113957357e+03 2.609047703258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 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= 402652512 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= 650000000 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= 1.70D-14 1.00D-09 XBig12= 1.21D+03 2.91D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.43D+02 3.10D+00. 117 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.43D+00 1.63D-01. 117 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D-03 2.59D-03. 94 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.39D-07 4.76D-05. 17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.65D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.61D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.379 0.318 242.191 0.455 26.161 112.023 752.981 -0.708 505.904 0.919 87.916 186.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4662.100S 2018-02-22T01:40:29.000+01:00 -100.70456 -100.70155 -14.07199 -14.05779 -14.03129 -13.99487 -13.99392 -13.98826 -10.00060 -9.98638 -9.97596 -9.97584 -9.97334 -9.97134 -9.96967 -9.96118 -9.95800 -9.95125 -9.93383 -9.93273 -9.92621 -9.92162 -9.92005 -9.18315 -9.18014 -7.00889 -7.00591 -6.99535 -6.99509 -6.99233 -6.99205 -0.95424 -0.90385 -0.90151 -0.86014 -0.81755 -0.79959 -0.79227 -0.78526 -0.78052 -0.73058 -0.71407 -0.69801 -0.69359 -0.65867 -0.61540 -0.60333 -0.60023 -0.58418 -0.57469 -0.56574 -0.54693 -0.52912 -0.50892 -0.49899 -0.48058 -0.47393 -0.46667 -0.45004 -0.44503 -0.43542 -0.42785 -0.42128 -0.42016 -0.40742 -0.40587 -0.39325 -0.39222 -0.37827 -0.37300 -0.36962 -0.36630 -0.36166 -0.35275 -0.34755 -0.34467 -0.31938 -0.31848 -0.29412 -0.27274 -0.27015 -0.26889 -0.26614 -0.26092 -0.24737 -0.24476 -0.23646 -0.22421 -0.20260 -0.19475 -0.18828 -0.08341 -0.05899 -0.04945 -0.03843 -0.03623 -0.02682 0.00442 0.01917 0.04985 0.05688 0.05928 0.07286 0.07919 0.08957 0.09673 0.09937 0.10010 0.10127 0.10639 0.11124 0.12081 0.13485 0.13774 0.14122 0.14542 0.15094 0.15788 0.16233 0.16735 0.17560 0.18425 0.18993 0.19194 0.20036 0.20851 0.21238 0.21554 0.22347 0.22965 0.23333 0.24294 0.24705 0.25281 0.26032 0.26870 0.27146 0.27454 0.28178 0.28709 0.30129 0.30787 0.31013 0.31485 0.31665 0.31933 0.32561 0.33096 0.33363 0.34237 0.35374 0.35938 0.36300 0.36748 0.37022 0.37568 0.38798 0.39221 0.39860 0.40089 0.40506 0.40728 0.41593 0.42137 0.42510 0.43299 0.43498 0.44017 0.45402 0.47315 0.47689 0.47988 0.48684 0.50284 0.50852 0.51503 0.54817 0.55315 0.56747 0.57669 0.58477 0.60097 0.60666 0.61179 0.61462 0.62352 0.62870 0.64823 0.65115 0.65584 0.66243 0.67012 0.67204 0.69750 0.70089 0.70951 0.71720 0.72697 0.74371 0.75165 0.75874 0.77649 0.79087 0.80034 0.81811 0.84881 0.85440 0.86223 0.86459 0.89016 0.90578 0.90648 0.91282 0.93279 0.94303 0.95474 0.97021 0.98351 0.98835 1.00761 1.01173 1.02492 1.03306 1.05237 1.07138 1.07670 1.09450 1.09846 1.11504 1.12352 1.13625 1.15394 1.16266 1.18584 1.19763 1.22330 1.25487 1.30491 1.33045 1.39449 1.40042 1.44736 1.45227 1.47589 1.49509 1.52544 1.56853 5.88862 5.88986 5.89272 5.89539 5.90802 5.91110 8.64502 8.66020 22.28450 22.41134 22.46126 22.47248 22.49603 22.51594 22.55584 22.56087 22.57208 22.59326 22.59939 22.67423 22.68600 22.73670 22.78093 31.44422 31.46772 31.52384 31.53631 31.54175 31.58884 217.51872 217.53587 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 Cl Cl N N N N N N C 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 -0.049026 -0.052875 -0.167365 -0.453373 -0.030544 0.015348 -0.057086 -0.631305 0.451558 -0.390373 -0.392088 0.383698 -0.364735 -0.382862 0.074793 -0.406077 -0.395401 0.123800 -0.584674 -0.585514 -0.106026 0.127412 -0.400283 0.253724 0.250137 0.249690 0.252325 0.238015 0.234300 0.286938 0.192475 0.301731 0.295124 0.268348 0.292279 0.271372 0.244121 0.339004 0.303420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N N N N C C C C C C C C C C C C C C C -0.049026 -0.052875 -0.167365 -0.151643 -0.030544 0.015348 -0.057086 0.011119 0.451558 0.113487 0.109927 0.383698 -0.126721 -0.148562 0.074793 -0.119140 -0.202926 0.123800 -0.021202 -0.021864 -0.106026 0.127412 -0.156161 0.00000 -1.31857748e+00 2.72912569e+00 6.93217923e-01 4.55379413e+02 3.17752777e-01 2.42190514e+02 4.54603638e-01 2.61612621e+01 1.12023032e+02 -0.0018 0.0014 0.0015 1.9460 3.1820 8.0903 18.3438 25.8123 29.7965 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 18.3415 25.8015 29.7824 32.1489 59.7194 62.1562 74.8289 104.3323 132.9751 134.8251 141.8339 176.7970 211.3931 217.1678 231.3351 243.2236 262.5839 266.5085 290.8114 305.6159 344.9492 396.5557 408.6343 415.5326 435.9777 510.2534 518.4778 518.8601 536.5046 556.6097 565.4524 571.4499 575.5699 610.1206 634.9007 651.1469 673.6476 697.6722 704.2385 727.7600 748.1013 773.6835 785.6731 790.8201 791.7999 800.5164 836.1146 849.7416 919.9913 928.7549 929.0322 952.8392 956.1040 989.5260 994.7697 999.7126 1034.7360 1035.2630 1041.1069 1074.3206 1100.7177 1120.2498 1142.4044 1182.7875 1197.5654 1214.6909 1221.4409 1256.3978 1259.3406 1269.2368 1279.1301 1281.8066 1291.3515 1293.6475 1319.7475 1333.8508 1338.4926 1354.5925 1356.8147 1375.5751 1377.7079 1390.8260 1424.1722 1444.1064 1461.0415 1461.7833 1473.9585 1485.2930 1505.2298 1514.8234 1549.6685 1573.5738 1598.9676 1629.2582 1634.4988 3017.3959 3022.2853 3063.7283 3063.9906 3073.2163 3078.7984 3110.4971 3147.9131 3148.4683 3151.7249 3160.9933 3162.0886 3171.5308 3547.6079 3595.9560 3705.7909 6.7940 8.9359 15.0063 12.3634 5.0339 4.3526 6.0596 2.9385 2.6810 3.6262 3.4800 8.6891 4.5174 4.4197 4.5648 4.3720 2.1722 5.1764 3.1742 3.3868 4.6831 5.1827 2.9213 4.6163 2.9060 1.7626 3.3034 1.7930 3.6523 1.3342 4.1966 5.0206 4.7439 7.5084 7.0180 9.1253 6.7954 5.3790 5.4577 5.2195 4.1848 5.8406 1.1244 5.7415 1.2937 1.4180 1.5886 9.3484 8.8725 1.4191 1.4125 2.8884 2.1264 1.3502 3.2268 1.4241 3.3125 2.4380 2.3514 2.8134 4.4687 1.5505 1.4434 1.6354 2.5362 1.2174 1.8964 1.1632 1.1587 2.5267 1.3839 3.8864 5.1167 1.2109 2.1316 3.6997 2.2379 1.2599 1.4233 5.7362 2.9094 1.8226 2.1115 3.3840 1.1045 1.1164 3.0993 1.0999 1.1295 5.2775 5.6276 5.5532 1.7010 3.8773 4.1151 1.0602 1.0609 1.0573 1.0581 1.1028 1.1037 1.0887 1.1111 1.1113 1.0884 1.0930 1.0918 1.0963 1.0457 1.0809 1.1036 0.0013 0.0035 0.0078 0.0075 0.0106 0.0099 0.0200 0.0188 0.0279 0.0388 0.0412 0.1600 0.1189 0.1228 0.1439 0.1524 0.0882 0.2166 0.1582 0.1864 0.3283 0.4802 0.2874 0.4696 0.3254 0.2704 0.5232 0.2844 0.6194 0.2435 0.7906 0.9660 0.9259 1.6467 1.6668 2.2796 1.8169 1.5426 1.5948 1.6288 1.3799 2.0598 0.4089 2.1156 0.4779 0.5354 0.6543 3.9771 4.4245 0.7212 0.7183 1.5451 1.1453 0.7790 1.8813 0.8386 2.0896 1.5395 1.5016 1.9131 3.1899 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