Gaussian 09 GINC-KIMIK2077 CBGUSER 000233617 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10540.inp" -scrdir="/scratch/" chk=000233617.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 000233617 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 16 14 14 14 12 12 12 12 12 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 8 5 9 8 9 27 9 14 32 6 7 8 10 12 11 13 15 28 16 29 17 30 18 31 19 33 34 20 35 21 36 20 37 21 38 22 23 39 40 24 41 25 42 26 43 26 44 45 1.2036 1.501 1.3231 1.4266 1.4455 1.0097 1.4081 1.4926 1.0261 1.5219 1.5221 1.5724 1.4035 1.4015 1.4033 1.4019 1.3964 1.0931 1.3972 1.0918 1.3983 1.0919 1.3975 1.0931 1.5091 1.1188 1.1159 1.399 1.0887 1.3984 1.0885 1.3976 1.0885 1.3982 1.0889 1.4018 1.4024 1.0881 1.0881 1.398 1.0883 1.3971 1.0936 1.3984 1.0888 1.399 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 8 8 9 9 9 14 2 2 2 6 6 7 5 5 10 5 5 11 1 1 3 2 2 3 6 6 15 7 7 16 6 6 17 7 7 18 4 4 4 19 19 33 10 10 20 11 11 21 12 12 20 13 13 21 14 14 22 15 15 17 16 16 18 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 9 27 27 14 32 32 6 7 8 7 8 8 10 12 12 11 13 13 3 5 5 3 4 4 15 28 28 16 29 29 17 30 30 18 31 31 19 33 34 33 34 34 20 35 35 21 36 36 20 37 37 21 38 38 22 23 23 17 39 39 18 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 109.3229 108.4344 124.9908 126.1205 116.9575 114.4823 112.4207 111.4422 109.9002 103.7723 109.5756 110.2198 111.8382 119.6871 120.5141 119.7665 119.3463 120.8974 119.7218 122.9266 131.6646 105.4066 113.037 127.7509 119.0288 120.0081 120.2854 119.7063 120.0294 119.8776 120.0926 119.9476 120.13 119.9224 119.9662 120.6562 119.3769 112.3431 109.8221 106.2106 110.674 111.6658 105.8364 120.2081 119.7474 120.0444 120.2049 119.7854 120.0091 120.2587 119.7122 120.029 120.2917 119.664 120.0441 120.1868 119.9302 119.8823 119.8078 120.0607 120.1314 119.7792 120.1173 120.1029 119.952 120.3268 119.7204 119.9476 119.954 120.0982 120.1357 119.8796 119.9847 120.158 119.8079 120.0341 119.9241 120.0461 120.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 9 9 9 5 5 9 9 27 27 8 8 27 27 14 14 32 32 9 9 9 32 32 32 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 4 4 33 33 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 23 23 14 14 22 22 19 19 41 41 19 19 42 42 22 22 43 43 23 23 44 44 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 9 9 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 8 3 4 1 5 1 5 2 4 2 4 2 3 2 3 19 33 34 19 33 34 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 22 23 22 23 22 23 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 117.6497 -120.6822 -0.9431 1.6563 -173.319 -179.5002 0.9822 -6.8503 173.632 -1.7203 173.7371 -174.2652 1.1921 -16.0037 169.2854 -150.572 34.717 -86.7338 36.9011 150.9103 48.7286 172.3635 -73.6274 -158.8775 23.1945 79.2662 -98.6618 -44.2183 137.8537 -36.0391 146.1025 86.737 -91.1214 -150.7364 31.4051 -179.5357 -0.0777 61.0328 -119.5092 -61.1255 118.3325 -178.5765 1.5673 -0.6329 179.5109 178.568 -1.4224 0.6416 -179.3487 -178.8079 0.9395 -0.9239 178.8235 178.7556 -0.9366 0.9052 -178.7871 0.2526 -179.8307 -179.8904 0.0263 0.3504 -179.9489 -179.3964 0.3042 -0.2711 179.8367 179.7193 -0.173 -0.314 179.849 179.3822 -0.4548 -99.5433 80.1445 137.2984 -43.0138 19.6691 -160.6431 0.12 -179.9961 -179.7964 0.0875 0.2438 179.9747 -179.4562 0.2747 -0.1109 -179.9947 179.781 -0.1028 -0.2623 -179.9932 179.5741 -0.1568 179.7655 -0.5502 0.0775 179.7619 -179.6064 0.1977 0.0823 179.8865 -0.1712 179.7886 -179.8575 0.1023 -0.149 179.8471 -179.9529 0.0433 0.1048 -179.9532 -179.855 0.087 0.0557 -179.8863 -179.9405 0.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16300 LenP2D= 50906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00205 0.00388 0.00515 0.00598 0.00690 0.01173 0.01380 0.01444 0.01459 0.01489 0.01698 0.02035 0.02047 0.02066 0.02083 0.02091 0.02091 0.02094 0.02102 0.02105 0.02106 0.02107 0.02109 0.02110 0.02111 0.02112 0.02115 0.02115 0.02117 0.02118 0.02121 0.02122 0.02124 0.02148 0.02310 0.02449 0.03250 0.04886 0.06318 0.07666 0.08656 0.10018 0.10151 0.13446 0.15583 0.15763 0.15948 0.15957 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16005 0.16015 0.16049 0.16110 0.16416 0.19998 0.21991 0.21996 0.22000 0.22014 0.22023 0.22050 0.22147 0.22402 0.23345 0.23481 0.23662 0.24197 0.24411 0.24899 0.25233 0.25515 0.26458 0.29579 0.30183 0.31136 0.31571 0.31844 0.32066 0.32358 0.32815 0.34415 0.34572 0.34609 0.34634 0.34834 0.34895 0.34946 0.34957 0.34964 0.34977 0.34990 0.35003 0.35024 0.35034 0.35202 0.37691 0.38928 0.41646 0.41676 0.41699 0.41743 0.41847 0.41968 0.44278 0.44569 0.45158 0.45508 0.45543 0.45674 0.45737 0.45803 0.45870 0.45939 0.45995 0.46072 0.46136 0.46619 0.49806 0.59538 0.90714 RFO step: Lambda=-1.73950444D-08. 1 2 0.00073252 0.00000032 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.37203 2.83379 2.49145 2.65217 2.68419 1.92824 2.60074 2.79253 1.92703 2.93306 2.93277 2.97004 2.67900 2.67663 2.67903 2.67766 2.66900 2.06860 2.66847 2.06725 2.66995 2.06676 2.67085 2.06871 2.88470 2.08670 2.09020 2.67224 2.07111 2.67250 2.07152 2.67122 2.07155 2.67094 2.07121 2.67613 2.68358 2.07115 2.07110 2.67359 2.07434 2.66696 2.07248 2.66998 2.07081 2.67625 2.07078 2.07067 1.87085 1.91051 2.14767 2.22437 2.11335 2.08162 2.05783 1.93204 1.91724 1.82919 1.92011 1.92458 1.93912 2.11275 2.08675 2.08286 2.07479 2.12531 2.08214 2.18633 2.27767 1.81916 1.99502 2.19799 2.09009 2.09743 2.09341 2.09219 2.10067 2.07217 2.11032 2.09987 2.07135 2.11195 2.09710 2.09456 2.09143 1.97860 1.84502 1.90005 1.93168 1.92060 1.88430 2.10181 2.08640 2.09498 2.09955 2.08849 2.09515 2.09972 2.08873 2.09474 2.10274 2.08569 2.09476 2.10470 2.10031 2.07816 2.08467 2.09900 2.09952 2.08416 2.09979 2.09924 2.10556 2.08762 2.09001 2.10056 2.08434 2.09826 2.09413 2.09343 2.09562 2.09900 2.09052 2.09365 2.08895 2.09717 2.09706 2.06601 -2.09322 -0.00878 0.00811 -3.11890 -3.13740 -0.00216 -0.03122 3.10403 -0.00379 3.12420 -3.10800 0.01999 -0.04849 3.10841 -2.92225 0.23465 -1.82053 0.29841 2.31888 1.05676 -3.10748 -1.08702 -2.84111 0.34461 1.31982 -1.77765 -0.82500 2.36071 -0.50136 2.68728 1.62970 -1.46484 -2.51723 0.67141 3.14127 0.00650 1.06145 -2.07333 -1.07221 2.07620 -3.10081 0.05912 -0.00325 -3.12650 3.09683 -0.05094 -0.00140 3.13401 -3.09254 0.05494 0.00319 -3.13252 3.09590 -0.06083 0.00156 3.12801 0.00673 -3.13560 3.12999 -0.01233 -0.00389 3.13720 3.13169 -0.01041 0.00262 -3.13912 -3.13265 0.00880 -0.00566 3.13625 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0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00012 0.00011 0.00015 0.00008 0.00035 0.00027 -0.00013 -0.00013 -0.00034 -0.00033 -0.00011 -0.00011 -0.00019 -0.00019 -0.00033 -0.00030 -0.00025 -0.00026 -0.00023 -0.00019 0.00058 0.00064 0.00053 0.00059 0.00060 0.00066 0.00053 0.00052 0.00056 0.00055 0.00059 0.00058 -0.00009 -0.00001 -0.00010 -0.00002 -0.00012 -0.00004 0.00010 0.00018 0.00004 0.00011 -0.00009 -0.00014 -0.00003 -0.00008 -0.00001 -0.00005 0.00001 -0.00004 0.00000 -0.00011 -0.00001 -0.00012 -0.00003 0.00003 -0.00011 -0.00005 0.00000 -0.00003 0.00005 0.00001 0.00002 0.00002 0.00007 0.00007 0.00001 -0.00001 0.00012 0.00011 0.00049 0.00039 0.00048 0.00038 0.00044 0.00035 0.00002 0.00000 -0.00004 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00009 -0.00011 0.00001 -0.00002 0.00009 0.00006 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00009 0.00000 0.00007 0.00003 0.00000 0.00004 -0.00002 0.00011 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00011 -0.00004 0.00005 0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 0.00004 0.00002 -0.00007 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00007 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00010 -0.00002 -0.00001 0.00007 -0.00002 0.00022 0.00008 0.00062 0.00048 -0.00010 -0.00002 -0.00052 -0.00044 -0.00046 -0.00055 -0.00091 -0.00100 -0.00030 -0.00024 -0.00025 0.00012 0.00017 0.00017 -0.00012 -0.00012 -0.00019 -0.00019 -0.00016 -0.00016 0.00006 0.00002 0.00008 0.00004 0.00003 -0.00001 -0.00019 -0.00004 -0.00013 0.00002 -0.00014 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00002 0.00000 0.00005 0.00004 0.00103 0.00091 0.00103 0.00091 0.00102 0.00090 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00012 -0.00015 0.00001 -0.00002 0.00013 0.00005 0.00000 -0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.37197 2.83373 2.49144 2.65224 2.68410 1.92825 2.60081 2.79256 1.92703 2.93310 2.93274 2.97014 2.67901 2.67662 2.67905 2.67768 2.66900 2.06860 2.66848 2.06725 2.66997 2.06676 2.67085 2.06871 2.88468 2.08670 2.09019 2.67226 2.07111 2.67250 2.07153 2.67122 2.07156 2.67095 2.07122 2.67616 2.68359 2.07115 2.07111 2.67359 2.07435 2.66696 2.07249 2.66999 2.07082 2.67626 2.07078 2.07067 1.87085 1.91053 2.14764 2.22440 2.11334 2.08161 2.05794 1.93201 1.91728 1.82921 1.92017 1.92452 1.93910 2.11274 2.08675 2.08286 2.07475 2.12537 2.08211 2.18637 2.27770 1.81909 1.99505 2.19795 2.09009 2.09743 2.09344 2.09217 2.10070 2.07216 2.11031 2.09987 2.07136 2.11194 2.09710 2.09457 2.09141 1.97858 1.84499 1.90008 1.93175 1.92056 1.88430 2.10182 2.08639 2.09498 2.09954 2.08848 2.09516 2.09972 2.08871 2.09476 2.10275 2.08567 2.09477 2.10467 2.10038 2.07813 2.08466 2.09899 2.09953 2.08415 2.09980 2.09924 2.10559 2.08760 2.09000 2.10057 2.08435 2.09824 2.09412 2.09342 2.09564 2.09901 2.09052 2.09364 2.08895 2.09718 2.09705 2.06591 -2.09324 -0.00880 0.00818 -3.11892 -3.13718 -0.00208 -0.03060 3.10450 -0.00389 3.12417 -3.10852 0.01955 -0.04896 3.10786 -2.92316 0.23366 -1.82083 0.29816 2.31863 1.05688 -3.10731 -1.08685 -2.84122 0.34449 1.31963 -1.77784 -0.82516 2.36056 -0.50130 2.68730 1.62978 -1.46480 -2.51721 0.67140 3.14108 0.00645 1.06132 -2.07330 -1.07236 2.07621 -3.10080 0.05914 -0.00324 -3.12648 3.09682 -0.05097 -0.00141 3.13398 -3.09255 0.05490 0.00322 -3.13252 3.09592 -0.06085 0.00153 3.12794 0.00671 -3.13558 3.12996 -0.01232 -0.00390 3.13716 3.13170 -0.01042 0.00264 -3.13910 -3.13261 0.00884 -0.00564 3.13625 -3.13208 0.00981 -2.09824 1.04867 2.11538 -1.02090 0.03414 -3.10214 -0.00545 3.13722 3.13684 -0.00368 -0.00019 -3.14138 -3.14125 0.00075 0.00078 3.14130 -3.14066 -0.00014 0.00495 -3.13704 -3.13694 0.00425 -3.13682 0.00137 -0.00048 3.13772 3.13921 0.00529 0.00285 -3.13107 -0.00219 3.14034 -3.14038 0.00215 -0.00256 -3.13827 3.13129 -0.00442 0.00249 -3.14089 -3.14004 -0.00023 -0.00013 -3.13994 3.13557 -0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003972 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 8 5 9 8 9 27 9 14 32 6 7 8 10 12 11 13 15 28 16 29 17 30 18 31 19 33 34 20 35 21 36 20 37 21 38 22 23 39 40 24 41 25 42 26 43 26 44 45 1.2552 1.4996 1.3184 1.4035 1.4204 1.0204 1.3762 1.4777 1.0197 1.5521 1.552 1.5717 1.4177 1.4164 1.4177 1.417 1.4124 1.0947 1.4121 1.0939 1.4129 1.0937 1.4134 1.0947 1.5265 1.1042 1.1061 1.4141 1.096 1.4142 1.0962 1.4135 1.0962 1.4134 1.096 1.4161 1.4201 1.096 1.096 1.4148 1.0977 1.4113 1.0967 1.4129 1.0958 1.4162 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 8 8 9 9 9 14 2 2 2 6 6 7 5 5 10 5 5 11 1 1 3 2 2 3 6 6 15 7 7 16 6 6 17 7 7 18 4 4 4 19 19 33 10 10 20 11 11 21 12 12 20 13 13 21 14 14 22 15 15 17 16 16 18 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 9 27 27 14 32 32 6 7 8 7 8 8 10 12 12 11 13 13 3 5 5 3 4 4 15 28 28 16 29 29 17 30 30 18 31 31 19 33 34 33 34 34 20 35 35 21 36 36 20 37 37 21 38 38 22 23 23 17 39 39 18 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 107.1918 109.4643 123.0526 127.4473 121.0859 119.268 117.9049 110.6979 109.8496 104.805 110.0143 110.2701 111.1034 121.0514 119.562 119.3389 118.8768 121.7712 119.2979 125.2675 130.5011 104.2302 114.3061 125.9355 119.7532 120.1741 119.9437 119.8739 120.3597 118.7267 120.9127 120.3135 118.6799 121.0057 120.1548 120.0097 119.8299 113.3653 105.712 108.8648 110.6769 110.0424 107.9623 120.425 119.5417 120.0333 120.2951 119.6618 120.043 120.3049 119.6754 120.0197 120.4778 119.501 120.0211 120.5905 120.339 119.0698 119.4425 120.2636 120.2938 119.4136 120.309 120.2774 120.6396 119.6116 119.7486 120.3532 119.4237 120.2217 119.985 119.9446 120.0704 120.2639 119.778 119.9573 119.6883 120.1589 120.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 9 5 5 9 9 27 27 8 8 27 27 14 14 32 32 9 9 9 32 32 32 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 4 4 33 33 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 23 23 14 14 22 22 19 19 41 41 19 19 42 42 22 22 43 43 23 23 44 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 9 9 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 8 3 4 1 5 1 5 2 4 2 4 2 3 2 3 19 33 34 19 33 34 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 22 23 22 23 22 23 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 118.3737 -119.9329 -0.5033 0.4645 -178.6999 -179.7598 -0.1237 -1.7885 177.8476 -0.2173 179.0034 -178.0754 1.1453 -2.7784 178.0989 -167.4327 13.4446 -104.3087 17.0975 132.8618 60.548 -178.0457 -62.2815 -162.7834 19.7448 75.62 -101.8518 -47.2692 135.259 -28.7259 153.9699 93.3751 -83.9291 -144.2268 38.469 179.9814 0.3722 60.8164 -118.7928 -61.4334 118.9574 -177.6636 3.3872 -0.1863 -179.1354 177.4353 -2.9188 -0.0801 179.5658 -177.1892 3.1479 0.1828 -179.4801 177.3823 -3.4852 0.0892 179.2217 0.3855 -179.6566 179.3354 -0.7067 -0.2228 179.7483 179.4327 -0.5962 0.15 -179.8585 -179.4874 0.5041 -0.3241 179.694 -179.4582 0.5599 -120.2793 60.0322 121.143 -58.5455 1.8973 -177.7912 -0.3141 179.7478 179.7282 -0.2099 -0.0109 -179.988 -179.9819 0.041 0.0466 179.9847 -179.9448 -0.0067 0.2839 -179.739 -179.7343 0.2428 -179.7201 0.0871 -0.0278 179.7795 179.8561 0.3005 0.163 -179.3926 -0.1251 179.9286 -179.9321 0.1216 -0.1459 -179.8091 179.4061 -0.2571 0.1429 -179.9595 -179.9109 -0.0133 -0.0082 -179.9058 179.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606581 0.000000 2.313077 2.310188 0.000000 4.725185 2.452456 2.459196 0.000000 2.537180 1.501003 2.387318 3.683852 0.000000 3.163183 2.497906 3.464595 4.629044 1.521943 0.000000 3.195921 2.474926 3.474240 4.697867 1.522131 2.487076 0.000000 1.203608 2.418502 1.426551 3.649097 1.572389 2.538292 2.563182 0.000000 3.480353 1.323095 1.445519 1.408097 2.306051 3.381294 3.386369 2.329962 0.000000 3.028448 3.777070 4.141853 5.747235 2.530233 1.403534 3.213870 2.950503 4.461542 0.000000 4.574102 2.845836 4.456984 5.050773 2.525789 3.278715 1.403258 3.814715 3.953492 4.212311 0.000000 4.500136 2.837176 4.349463 4.840452 2.538972 1.401453 3.400436 3.740062 3.854347 2.426327 3.700116 0.000000 3.036463 3.719694 4.054777 5.723070 2.544342 3.338267 1.401892 2.927750 4.382196 3.530931 2.425919 4.473383 0.000000 5.951795 2.927164 3.799274 1.492561 4.400077 5.255314 5.194377 4.794616 2.473050 6.541678 5.143412 5.138784 6.385092 0.000000 4.302238 4.899897 5.393135 6.815695 3.815973 2.424896 4.452362 4.292700 5.627032 1.396377 5.259492 2.797710 4.759240 7.521592 0.000000 5.525860 4.206779 5.645397 6.280311 3.814043 4.501903 2.425667 4.942890 5.232947 5.226109 1.397245 4.927919 2.797623 6.287899 6.195724 0.000000 5.437573 4.221265 5.554819 6.073999 3.822751 2.424041 4.589567 4.868744 5.161401 2.796356 4.861243 1.398327 5.494029 6.344119 2.419625 5.948157 0.000000 4.343083 4.838974 5.334329 6.831177 3.825845 4.544846 2.423959 4.297174 5.562895 4.695288 2.795740 5.530138 1.397531 7.335674 5.777818 2.419181 6.473759 0.000000 6.531241 3.619423 4.463978 2.493493 5.005279 6.100267 5.413439 5.412868 3.261673 7.393581 5.153162 6.104976 6.502166 1.509066 8.484265 6.048699 7.392998 7.229509 0.000000 5.360229 5.081149 5.997305 6.958577 4.323876 2.802235 5.022529 5.094567 5.921548 2.423419 5.535866 2.424526 5.616417 7.439250 1.399018 6.516608 1.397637 6.584524 8.487010 0.000000 5.435006 5.037887 6.016170 7.074107 4.324842 5.025795 2.803022 5.140041 5.921719 5.432180 2.423565 5.724623 2.424706 7.296187 6.426652 1.398365 6.676061 1.398180 7.031934 6.991292 0.000000 7.627334 4.966128 5.477326 3.415317 6.328061 7.453422 6.725382 6.567794 4.424590 8.719878 6.471589 7.466212 7.730834 2.523814 9.822032 7.267859 8.732723 8.405786 1.401793 9.830637 8.198163 0.000000 6.311669 3.431452 4.578370 3.242766 4.621515 5.814179 4.640570 5.226903 3.453377 7.094158 4.162768 5.910037 5.671540 2.521039 8.235296 4.858545 7.244638 6.196820 1.402351 8.303794 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2.170738 3.227505 2.671172 4.646876 1.093075 4.441952 3.419479 3.133260 6.938101 2.158114 5.333255 3.889412 4.307277 7.683096 3.411582 5.281839 8.962806 7.337266 9.815783 8.359312 9.547247 4.631469 0.000000 5.097135 2.525740 4.560201 4.642794 2.719869 3.330126 2.165082 4.157310 3.732843 4.500292 1.091805 3.359926 3.415292 4.481134 5.439231 2.161970 4.544937 3.887498 4.566010 5.461323 3.413040 5.916819 3.664066 6.456998 4.489251 5.855726 5.546277 4.938664 0.000000 5.022137 2.468321 4.387362 4.329433 2.747054 2.166239 3.548898 4.067184 3.547685 3.417663 3.532816 1.091904 4.820636 4.350040 3.889598 4.797101 2.161210 5.808252 5.292630 3.412613 5.803073 6.644521 5.134921 7.652159 6.387993 7.544091 5.292045 4.324684 2.896479 0.000000 2.282558 4.087106 3.848351 5.882842 2.765216 3.447302 2.173195 2.591860 4.519080 3.306987 3.421895 4.760158 1.093073 6.762687 4.555079 3.890574 5.696460 2.155607 6.999019 5.615783 3.410110 8.185973 6.320575 8.714494 6.993474 8.179980 4.481871 2.607255 4.325542 5.260410 0.000000 4.937535 3.264254 2.637068 1.026053 4.336486 5.407474 5.257197 3.995312 2.057423 6.422596 5.686785 5.766613 6.121324 2.109200 7.553929 6.829283 7.007507 7.194184 2.672258 7.812154 7.507847 3.243317 3.506426 4.360954 4.557359 4.914272 2.598218 6.521489 5.393076 5.317344 6.194844 0.000000 5.976215 2.564235 4.057567 2.147573 4.050492 4.686914 4.824182 4.778520 2.621425 6.043180 4.623070 4.340090 6.134134 1.118831 6.913232 5.805034 5.492669 7.064464 2.172840 6.682439 6.927201 3.351819 2.737141 4.524156 4.090396 4.820090 4.671589 6.583178 3.809897 3.436652 6.604522 3.018102 0.000000 6.757910 3.881628 4.539462 2.098278 5.333642 6.043353 6.243941 5.634600 3.322511 7.298138 6.212645 5.802634 7.439309 1.115855 8.181658 7.372735 6.885898 8.429549 2.183065 8.003461 8.402873 2.659397 3.434936 4.045927 4.591399 4.835805 4.800910 7.739923 5.498776 4.998285 7.762121 2.508907 1.782778 0.000000 4.695803 5.868836 6.104673 7.722899 4.684034 3.410318 5.220092 4.937185 6.513824 2.154970 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9.752770 8.971315 8.963494 6.825781 11.093368 8.420167 9.587625 10.079801 4.734854 12.143298 9.076131 10.789203 10.627894 3.449844 12.012756 10.173088 2.179514 3.923091 1.095828 3.440956 2.179149 8.011769 11.402000 7.664996 8.631351 10.644360 5.617430 5.406146 4.724866 13.162593 8.896961 10.862731 11.555478 12.946400 10.803378 2.506469 5.019758 0.000000 7.809449 5.471452 6.277333 5.151916 6.386139 7.730511 5.989198 6.849394 5.447191 8.924507 5.243562 7.958532 6.796542 4.729981 10.140322 5.432279 9.302885 6.936121 3.447168 10.315664 6.313206 3.917198 2.174548 3.439638 1.095807 2.180901 6.696261 9.022246 4.872374 7.221473 7.541862 5.366794 4.950572 5.594686 11.063308 5.227270 9.664804 7.771184 11.345776 6.762622 5.014885 2.507546 4.347459 0.000000 9.775131 7.215075 7.893653 6.203092 8.379827 9.653304 8.257637 8.751022 6.961259 10.935611 7.541499 9.693787 9.173726 5.464918 12.100096 7.846742 10.993151 9.419389 3.938405 12.133082 8.806318 3.442790 3.444487 2.180035 2.182954 1.095751 8.139370 11.113972 6.981080 8.816824 9.854944 6.211274 5.942828 5.936499 13.076857 7.555199 11.202928 10.264489 13.129144 9.247161 4.347497 4.351703 2.512480 2.513812 0.000000 0.3120375 0.1257653 0.1086709 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= 290 290 290 290 290 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16061 LenP2D= 49973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1087.33947955185 -1087.31188436670 0.027595185147 -1087.63482769863 -0.322943331932 -1087.62899112141 0.005836577218 -1087.74660967009 -0.117618548679 -1087.77046140373 -0.023851733632 -1087.77205876284 -0.001597359118 -1087.77251024553 -0.000451482688 -1087.77255761454 -0.000047369009 -1087.77252064038 0.000036974158 -1087.77253064648 -0.000010006095 -1087.77252905201 0.000001594473 -1087.77253117041 -0.000002118406 -1087.77253123207 -0.000000061659 -1087.77253123366 -0.000000001593 -1087.77253123376 -0.000000000100 -1087.77253123380 -0.000000000040 -1087.77253123 17 1.083139150925e+03 -6.885264484931e+03 2.537301382837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. -1.50044787e+00 -1.90660152e-01 1.65883254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 0.055936389 0.018181241 0.050923323 -0.011030281 -0.005718862 -0.002391464 -0.002096148 -0.000102325 -0.033996142 0.016551411 0.016488255 -0.008363840 -0.018692650 -0.007220715 0.011400628 -0.002479774 -0.001021218 0.003095105 -0.001491526 -0.001310957 0.004248125 -0.059986929 -0.018534857 -0.035317905 0.011970733 -0.002380973 0.011675202 0.003446402 0.006046949 0.007614728 -0.005326039 -0.005624555 -0.006633139 -0.009204462 -0.000958897 -0.006528594 0.005333979 -0.001266263 0.008791062 0.001192962 -0.018977954 -0.007810250 0.008152424 -0.000059921 0.003560870 -0.003053099 0.001387604 -0.007930541 -0.001459874 -0.004181290 -0.007287276 0.004873261 0.006396831 0.004141666 0.004454144 -0.011238826 -0.000908811 0.008526758 -0.006062870 -0.003509547 0.001768003 0.010575415 -0.002724595 -0.003400343 -0.003267690 0.001712176 0.010419476 0.004064857 -0.004028251 -0.011009868 0.000165109 0.003122423 0.004748402 0.008644193 -0.002720841 -0.006369673 0.008793567 -0.000835930 -0.000363603 -0.001294081 0.009474709 -0.000280453 0.000039988 0.000717768 -0.001289848 -0.002027708 0.000562599 -0.002252279 0.000648254 0.001881124 -0.000663133 -0.000595992 0.000683312 0.000876513 -0.002777031 0.002187218 -0.000883707 0.002209146 0.012399631 0.000843108 0.006537442 0.000096737 0.004322580 0.000002369 0.002184061 -0.001858585 0.001400922 -0.004641903 -0.000679660 -0.002821146 -0.004257116 0.002444126 0.003184374 0.002625566 0.004045969 -0.003089224 -0.002024277 0.000753902 0.005146979 -0.001745557 -0.001903127 -0.005792437 0.001280027 0.001090095 -0.001325484 0.000326173 -0.004859479 0.000097315 0.000946872 0.001795385 0.003675374 -0.001471182 -0.002911484 0.003965095 -0.000523942 0.059986929 0.011127673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.78754448576 -1087.78756557228 -0.000021086514 -1087.78756506674 0.000000505538 -1087.78756570872 -0.000000641979 -1087.78756572508 -0.000000016361 -1087.78756573317 -0.000000008093 -1087.78756573338 -0.000000000209 -1087.78756573341 -0.000000000026 -1087.78756573345 -0.000000000040 -1087.78756573 9 1.082251829599e+03 -6.809875389342e+03 2.500153335406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.758608 -14.057009 -14.042418 -13.981238 -10.019056 -10.018006 -9.960353 -9.948319 -9.923044 -9.914401 -9.914144 -9.914028 -9.912976 -9.912768 -9.912274 -9.909404 -9.898822 -9.898560 -9.898348 -9.897565 -9.897269 -9.897020 -9.894543 -9.894352 -9.893502 -9.893160 -0.977268 -0.933096 -0.862586 -0.816252 -0.783358 -0.769616 -0.764562 -0.714260 -0.700259 -0.680721 -0.666240 -0.665479 -0.663552 -0.648356 -0.621174 -0.574385 -0.566099 -0.554631 -0.544443 -0.534426 -0.533833 -0.531195 -0.526391 -0.504285 -0.471037 -0.463077 -0.447467 -0.439874 -0.435006 -0.423730 -0.415399 -0.410214 -0.404142 -0.394167 -0.389037 -0.385233 -0.381890 -0.379612 -0.371470 -0.370020 -0.362315 -0.361285 -0.358363 -0.354635 -0.333384 -0.326295 -0.319837 -0.312116 -0.311093 -0.305460 -0.304363 -0.294530 -0.293123 -0.288837 -0.253182 -0.246440 -0.233702 -0.230660 -0.224166 -0.219429 -0.215036 -0.206775 -0.203166 -0.197613 -0.056921 -0.048381 -0.044248 -0.040217 -0.034579 -0.022676 -0.015059 0.012078 0.029562 0.062757 0.080660 0.087133 0.090276 0.094633 0.101446 0.112085 0.114506 0.115483 0.117110 0.124284 0.130845 0.134821 0.136821 0.140758 0.145194 0.145869 0.148347 0.151457 0.155225 0.164555 0.169232 0.175415 0.189734 0.192520 0.198993 0.206810 0.207963 0.215269 0.217953 0.221977 0.227904 0.232555 0.238691 0.244241 0.251580 0.259888 0.266305 0.270432 0.275006 0.277405 0.281642 0.282849 0.285333 0.291124 0.300568 0.303031 0.308233 0.313013 0.314603 0.317409 0.323598 0.329659 0.336045 0.346702 0.347867 0.349874 0.353578 0.359350 0.365635 0.367289 0.369934 0.370925 0.375939 0.379700 0.384045 0.386729 0.388028 0.394836 0.398292 0.402390 0.405127 0.407483 0.413698 0.419281 0.425716 0.426219 0.429225 0.432331 0.433352 0.444129 0.446751 0.458809 0.462975 0.467537 0.474060 0.477455 0.483284 0.488722 0.493808 0.502195 0.503057 0.515872 0.525103 0.527528 0.553942 0.567087 0.573209 0.580530 0.597768 0.600382 0.611589 0.613687 0.618341 0.627348 0.633070 0.640526 0.644942 0.650631 0.660239 0.666759 0.681578 0.691717 0.695946 0.703529 0.712147 0.724592 0.732653 0.740731 0.750165 0.756578 0.782691 0.792386 0.804513 0.815278 0.832996 0.846224 0.860767 0.878066 0.892596 0.905206 0.907895 0.915612 0.923802 0.927247 0.936608 0.962120 0.973494 0.976828 0.988236 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260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85916 0.97276 0.86558 1.14781 1.04768 1.18428 0.32267 0.37121 0.32790 1.15973 0.83032 0.86759 0.82367 0.89283 0.96436 1.06978 0.00682 0.28535 0.26059 1.15915 0.83107 0.82796 0.72036 0.99646 1.14890 0.98004 0.15309 0.44916 0.16643 1.15907 0.83123 0.81552 0.71664 0.96304 1.19915 0.96673 0.11745 0.46261 0.12960 1.17434 0.81370 0.71462 0.77269 0.83233 0.89106 0.85009 0.00278 0.11882 0.05983 1.17442 0.81383 0.75334 0.41607 0.88615 0.82369 0.86305 -0.17229 0.03697 -0.02808 1.17442 0.81384 0.75365 0.41366 0.84211 0.85376 0.87599 0.04188 -0.14105 -0.06446 1.17460 0.81391 0.78960 0.28738 0.81761 0.72791 0.91585 0.05710 0.14182 0.13443 1.17438 0.81436 0.78391 0.16175 0.86786 0.82968 0.85275 -0.01640 0.14381 0.15991 1.17437 0.81401 0.75149 0.56393 0.89481 0.84175 0.88171 0.04130 0.18389 0.21489 1.17439 0.81400 0.75294 0.55670 0.83893 0.90828 0.86577 0.23220 0.08693 0.15408 1.17439 0.81402 0.75261 0.55637 0.93940 0.82284 0.85083 0.18059 0.14683 0.15097 1.17437 0.81402 0.75084 0.56705 0.82598 0.89539 0.89800 0.19302 0.04627 0.22489 1.17427 0.81417 0.72691 0.72595 0.91154 0.92209 0.82028 0.14573 0.18096 0.13251 1.17441 0.81412 0.75448 0.52694 0.92115 0.82666 0.85685 0.15658 0.12462 0.08752 1.17441 0.81412 0.75408 0.52600 0.82675 0.89569 0.88246 0.15219 0.02575 0.17675 1.17441 0.81413 0.75420 0.52488 0.90123 0.83492 0.86841 -0.02930 0.19256 0.18938 1.17441 0.81412 0.75442 0.52811 0.83087 0.90171 0.87145 0.20153 0.08902 0.07410 1.17442 0.81401 0.75742 0.37859 0.90636 0.90255 0.77049 -0.19647 -0.21654 0.21614 1.17442 0.81417 0.75510 0.53693 0.91113 0.83464 0.85670 0.07674 0.18304 0.10097 1.17442 0.81416 0.75500 0.53778 0.82247 0.91205 0.86818 0.13467 0.15245 0.07399 1.17440 0.81407 0.75181 0.55368 0.91335 0.93182 0.76498 0.07449 0.20792 0.25700 1.17439 0.81400 0.75251 0.56784 0.94755 0.91047 0.75385 0.18783 0.02631 0.23419 1.17442 0.81416 0.75609 0.51957 0.93575 0.91185 0.75518 0.14627 -0.03622 0.24123 1.17442 0.81413 0.75583 0.52573 0.91275 0.93852 0.75160 -0.03296 0.14864 0.24171 1.17443 0.81417 0.75597 0.53298 0.92205 0.92314 0.75552 0.05582 0.06262 0.24417 0.48592 0.19581 0.51223 0.22995 0.51237 0.22445 0.51234 0.22275 0.51210 0.21696 0.49564 0.20900 0.50503 0.22931 0.51437 0.25683 0.51634 0.26028 0.51642 0.26009 0.51646 0.26194 0.51633 0.26011 0.51628 0.25835 0.51625 0.25793 0.51616 0.25335 0.51322 0.22191 0.51597 0.25642 0.51562 0.25315 0.51567 0.25342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C 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 H H H -0.231560 -0.161026 -0.432614 -0.361043 -0.230262 0.432847 0.436210 0.139777 0.227997 -0.362156 -0.384234 -0.388835 -0.389813 -0.554413 -0.243342 -0.228226 -0.224819 -0.239758 0.493033 -0.243829 -0.245165 -0.443515 -0.368941 -0.218313 -0.230372 -0.240882 0.318264 0.257814 0.263179 0.264916 0.270938 0.295356 0.265652 0.228807 0.223379 0.223492 0.221608 0.223560 0.225370 0.225821 0.230482 0.264868 0.227607 0.231232 0.230909 0.00000 -1.81511959e+00 -4.17429159e-01 2.77084170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6136 -1.0610 0.7043 4.7861 -136.3598 -140.2170 -149.0844 4.5517 -7.6182 -3.4599 5.5273 1.6701 -7.1974 4.5517 -7.6182 -3.4599 -52.4522 42.3474 4.4786 -0.2294 -17.6865 -0.2124 -20.3599 -16.0390 -25.6282 28.3589 -8543.9296 -3151.5392 -1415.2758 238.7872 7.6659 435.8589 88.3564 -284.9616 54.7156 -1874.5527 -1965.3344 -716.5064 53.5690 -76.1124 138.3244 0 -1087.7875657 4.192E-9 1.421E-5 4.1094141,1.2416426,-5.3510566,3.3840498,-5.6639352,-2.5723276 C01 [X(C22H19N3O1)] -1.8151196 -0.4174292 0.2770842 @ -0.000008112 -0.000014204 -0.000019427 0.000018943 0.000003554 -0.000001246 -0.000031629 -0.000019505 -0.000048687 -0.000039801 -0.000004355 0.000002376 -0.000030981 -0.000021148 -0.000061330 -0.000003461 -0.000004782 0.000000489 0.000010688 -0.000000470 0.000025530 0.000028782 0.000033831 0.000065737 0.000047969 0.000010875 0.000048277 0.000002816 0.000000647 -0.000001161 -0.000005035 0.000005008 -0.000005158 -0.000007153 -0.000000800 0.000000904 0.000006243 0.000001572 -0.000007729 -0.000011196 -0.000013441 -0.000009660 -0.000001086 0.000004736 0.000002505 -0.000000457 0.000000945 -0.000001911 0.000008120 -0.000005351 0.000002809 -0.000001009 -0.000003707 -0.000006477 0.000035275 0.000000114 0.000002945 -0.000004433 -0.000008283 -0.000004674 0.000001360 0.000003640 -0.000004072 -0.000016657 0.000012856 0.000006018 -0.000014611 -0.000004676 -0.000004813 -0.000003035 -0.000003790 0.000001588 0.000002402 0.000001968 0.000002063 -0.000001532 0.000004250 0.000000838 0.000000147 0.000013724 0.000004009 0.000001580 -0.000003970 0.000001095 0.000000065 -0.000003482 0.000000834 -0.000002342 -0.000001408 0.000003276 -0.000001894 0.000004397 0.000000222 0.000012839 -0.000000848 0.000004747 0.000005507 0.000002966 0.000004887 -0.000002728 0.000010638 -0.000002021 -0.000000476 -0.000001690 0.000001268 0.000000166 -0.000003546 -0.000004328 -0.000005210 -0.000001113 -0.000001261 0.000003047 -0.000001692 -0.000001248 -0.000000937 -0.000002506 0.000001184 0.000002082 -0.000001198 -0.000003333 0.000000531 -0.000002283 0.000001992 0.000001954 0.000005534 0.000000714 -0.000000193 0.000000871 0.000002918 0.000001779 0.000001826 -0.000001165 0.000001674 0.000004295 0.000000477 322.2548999999998 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000233617 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11503.inp" -scrdir="/scratch/" chk=000233617-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 000233617 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 16 14 14 14 12 12 12 12 12 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000053 0.080342 0.025799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.458985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.6825801136 298 700 298 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667948 0.000000 2.362134 2.301617 0.000000 4.738986 2.400420 2.419064 0.000000 2.570659 1.499578 2.350392 3.617643 0.000000 3.198292 2.510590 3.450028 4.613316 1.552111 0.000000 3.219119 2.497551 3.461530 4.626393 1.551953 2.542922 0.000000 1.255226 2.433802 1.403469 3.598694 1.571675 2.563098 2.575882 0.000000 3.515234 1.318417 1.420411 1.376250 2.270613 3.372781 3.374944 2.305612 0.000000 3.104278 3.822653 4.194083 5.786789 2.586265 1.417667 3.262407 3.035696 4.501528 0.000000 4.596167 2.828228 4.393183 4.898567 2.558015 3.397336 1.417685 3.807698 3.887295 4.324902 0.000000 4.538333 2.822403 4.306616 4.799887 2.566032 1.416409 3.481701 3.753177 3.818546 2.446166 3.865947 0.000000 3.092952 3.791382 4.136508 5.734188 2.594621 3.348284 1.416959 3.006191 4.447925 3.509769 2.446144 4.507983 0.000000 6.000313 2.920255 3.785616 1.477743 4.386499 5.238333 5.223411 4.785880 2.485544 6.561993 5.109309 5.068401 6.492712 0.000000 4.397830 4.947954 5.458187 6.875331 3.882975 2.453037 4.517300 4.392171 5.676276 1.412376 5.402618 2.821609 4.741162 7.532684 0.000000 5.568648 4.221278 5.625010 6.159864 3.865055 4.611714 2.455092 4.967998 5.208097 5.323747 1.412095 5.084599 2.824841 6.299272 6.318040 0.000000 5.504968 4.226368 5.547924 6.072663 3.870802 2.454096 4.677199 4.916871 5.155147 2.824200 5.041782 1.412878 5.518771 6.279536 2.441900 6.115721 0.000000 4.411626 4.916642 5.425344 6.839955 3.888890 4.577385 2.453033 4.383849 5.636417 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2.181115 3.263540 2.776327 4.702482 1.094656 4.527219 3.439729 3.107447 6.983674 2.175602 5.409526 3.918785 4.296496 7.978052 3.442574 5.321006 9.347695 7.751769 10.363186 8.945264 10.186159 4.726319 0.000000 5.089200 2.433274 4.414461 4.391510 2.723170 3.479170 2.167330 4.100559 3.577528 4.651445 1.093939 3.585789 3.430888 4.335390 5.641646 2.185837 4.801401 3.914542 4.601150 5.710176 3.447693 5.932292 3.940728 6.602061 4.887128 6.161141 5.386273 5.047222 0.000000 5.019877 2.399180 4.277899 4.216427 2.735685 2.165463 3.620419 4.025553 3.448329 3.430368 3.694366 1.093682 4.864320 4.221170 3.915160 4.963069 2.187314 5.885910 5.344621 3.448136 5.933962 6.555353 5.517152 7.688933 6.821482 7.806834 5.206247 4.334334 3.121461 0.000000 2.357449 4.167532 3.972418 5.935221 2.807138 3.417671 2.181234 2.698750 4.610009 3.237675 3.440507 4.751188 1.094712 6.887229 4.486576 3.919495 5.674137 2.176055 7.437014 5.571717 3.442901 8.828413 6.800571 9.564323 7.726882 9.076537 4.593758 2.531790 4.336058 5.260731 0.000000 4.963434 3.286232 2.614003 1.019739 4.326253 5.383563 5.307936 3.968824 2.075133 6.443102 5.677478 5.692788 6.274139 2.152691 7.567247 6.881263 6.943974 7.377894 2.844222 7.793864 7.652138 3.687362 3.475448 4.798802 4.632244 5.194374 2.556126 6.571784 5.264776 5.183299 6.368721 0.000000 5.898594 2.419999 3.924911 2.070467 3.909674 4.578946 4.704813 4.646818 2.512185 5.964627 4.465768 4.221595 6.065467 1.104235 6.847758 5.683196 5.402862 7.007031 2.177152 6.618137 6.853247 3.287916 2.860864 4.501965 4.195868 4.867911 4.576238 6.509222 3.581653 3.280217 6.547425 2.989538 0.000000 6.709945 3.778304 4.453021 2.112852 5.212633 5.878617 6.194816 5.529865 3.262654 7.168161 6.126507 5.561027 7.469903 1.106087 8.023898 7.345698 6.633464 8.495099 2.170488 7.798359 8.449089 2.632692 3.465063 4.045243 4.626350 4.861165 4.754191 7.650231 5.314130 4.703789 7.800461 2.525552 1.787762 0.000000 4.804420 5.929255 6.195616 7.804786 4.757689 3.442712 5.280805 5.054664 6.581112 2.173116 6.244628 3.917572 5.250987 8.546862 1.095983 7.047006 3.437106 6.189084 9.716948 2.179956 7.027941 11.037537 9.658016 12.159200 10.917855 12.107543 6.814519 2.498030 6.593679 5.011079 4.840174 8.434122 7.902245 9.034628 0.000000 6.603648 4.838210 6.445094 6.644583 4.731440 5.424137 3.445158 5.917756 5.850107 6.230250 2.174342 5.677508 3.921026 6.553889 7.136480 1.096202 6.657369 3.437085 6.397072 7.330921 2.180363 7.588363 5.334500 7.867097 5.721241 7.034388 7.344185 6.414005 2.516633 5.407352 5.015689 7.395617 5.898080 7.580468 7.904412 0.000000 6.527328 4.835092 6.337122 6.514204 4.740163 3.444281 5.522224 5.852551 5.768641 3.920406 5.680904 2.175206 6.462270 6.500531 3.437324 6.720006 1.096218 7.394330 7.715632 2.179517 7.513402 8.810756 7.990137 9.990551 9.271592 10.200097 7.174591 5.014995 5.276987 2.519040 6.700497 7.420231 5.563297 6.735895 4.346210 7.119539 0.000000 4.800489 5.891784 6.131379 7.737242 4.766030 5.373366 3.442409 5.028578 6.517388 5.246842 3.916737 6.469059 2.173598 8.450017 6.253842 3.436913 7.305829 1.096038 8.654201 7.216873 2.179249 10.007388 7.684390 10.469845 8.273408 9.684211 6.763380 4.682251 5.010515 6.861234 2.497645 8.201786 8.042401 9.479053 6.504065 4.346252 8.226044 0.000000 6.449370 6.178885 7.091280 8.007918 5.488276 3.937070 6.161734 6.244269 7.006505 3.446246 6.711900 3.445456 6.616886 8.367599 2.182444 7.601407 2.182280 7.521879 9.624333 1.096005 7.977117 10.828171 9.768939 12.016254 11.067519 12.127727 7.824584 4.347417 6.695416 4.357229 6.543932 8.793196 7.545212 8.675793 2.515000 8.211766 2.514849 8.083373 0.000000 6.498928 6.157728 7.119383 8.035816 5.488640 6.157062 3.938026 6.271517 7.012629 6.469233 3.445243 6.845633 3.447153 8.331431 7.394072 2.183030 7.721914 2.181949 8.241945 7.975706 1.095980 9.498676 7.094560 9.749881 7.424340 8.804510 7.898949 6.279313 4.356579 6.931890 4.347544 8.637183 7.801959 9.404731 7.872887 2.516140 8.412349 2.514353 8.822163 0.000000 8.548107 5.644301 6.229832 3.841541 7.105365 7.990377 7.784813 7.389119 5.106880 9.318976 7.461375 7.713432 9.011763 2.758937 10.257455 8.439237 8.829487 9.831935 2.178672 10.046117 9.582623 1.097693 3.440205 2.178942 3.919090 3.441503 6.391285 9.726067 6.626464 6.775937 9.454273 3.855634 3.532877 2.369561 11.278597 8.459625 8.872282 10.808477 10.934173 10.402318 0.000000 5.711336 2.981014 4.041634 2.969328 4.039983 5.340161 4.004106 4.607688 3.033606 6.592680 3.506716 5.560384 5.085520 2.753865 7.784952 4.287839 6.934647 5.646837 2.179368 7.939332 5.314070 3.437351 1.096709 3.923944 2.180059 3.446611 4.644678 6.785620 2.985716 4.853972 5.747338 3.487497 2.787532 3.821262 8.739599 4.444526 7.355461 6.615169 8.981413 6.105553 4.344712 0.000000 10.075460 7.275834 7.870334 5.702681 8.659540 9.752771 8.971315 8.963495 6.825782 11.093368 8.420167 9.587626 10.079802 4.734855 12.143298 9.076131 10.789203 10.627894 3.449844 12.012757 10.173089 2.179515 3.923092 1.095829 3.440957 2.179150 8.011770 11.402000 7.664997 8.631352 10.644361 5.617430 5.406146 4.724867 13.162594 8.896962 10.862731 11.555479 12.946400 10.803379 2.506470 5.019759 0.000000 7.809450 5.471452 6.277333 5.151916 6.386140 7.730512 5.989199 6.849395 5.447191 8.924507 5.243562 7.958533 6.796543 4.729982 10.140323 5.432279 9.302885 6.936121 3.447168 10.315665 6.313207 3.917199 2.174548 3.439639 1.095807 2.180901 6.696261 9.022246 4.872374 7.221473 7.541862 5.366795 4.950572 5.594686 11.063309 5.227271 9.664804 7.771184 11.345776 6.762622 5.014886 2.507547 4.347460 0.000000 9.775131 7.215075 7.893653 6.203092 8.379827 9.653304 8.257637 8.751021 6.961260 10.935610 7.541498 9.693787 9.173727 5.464918 12.100096 7.846742 10.993150 9.419389 3.938405 12.133082 8.806318 3.442790 3.444487 2.180036 2.182954 1.095751 8.139370 11.113971 6.981080 8.816824 9.854944 6.211274 5.942828 5.936499 13.076857 7.555199 11.202928 10.264488 13.129144 9.247161 4.347497 4.351702 2.512480 2.513812 0.000000 C22H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,20,21,24,25,15,17,16,18,22,23,10,12,11,13,14,19,6,7,8,9,5,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:45O1N2NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s1s3s5;s2s3s4;s6;s7;s6;s7;s4;s10;s11;s12;s13;s14;s15s17;s16s18;s19;s19;s22;s23;s24s25;s3;s10;s11;s12;s13;s4;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120375 0.1257653 0.1086709 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= 18915 NPrTT= 97623 LenC2= 16061 LenP2D= 49973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1087.36579965859 -1087.28107366485 0.084725993735 -1087.64345501753 -0.362381352677 -1087.69461440580 -0.051159388276 -1087.77948522360 -0.084870817796 -1087.78580741199 -0.006322188387 -1087.78721904838 -0.001411636396 -1087.78736785629 -0.000148807910 -1087.78743190374 -0.000064047451 -1087.78744664763 -0.000014743889 -1087.78745555240 -0.000008904764 -1087.78745129400 0.000004258397 -1087.78745621353 -0.000004919528 -1087.78745640424 -0.000000190708 -1087.78745640981 -0.000000005574 -1087.78745641003 -0.000000000218 -1087.78745641008 -0.000000000048 -1087.78745641 17 1.082252416707e+03 -6.809875982943e+03 2.500153529712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.29D+02 7.27D+00. AX will form 136 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.34D+02 2.44D+00. 135 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.18D-01 8.00D-02. 135 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.55D-04 1.59D-03. 105 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 8.35D-08 2.70D-05. 18 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.00D-11 2.15D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.44D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 667 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.058 1.650 252.392 15.282 8.228 189.556 539.087 27.529 467.860 67.264 25.645 391.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9634.800S 2017-12-19T12:01:16.000+01:00 -18.75861 -14.05702 -14.04243 -13.98122 -10.01907 -10.01799 -9.96035 -9.94832 -9.92304 -9.91440 -9.91411 -9.91403 -9.91297 -9.91277 -9.91227 -9.90940 -9.89881 -9.89855 -9.89833 -9.89756 -9.89727 -9.89702 -9.89453 -9.89433 -9.89351 -9.89315 -0.97728 -0.93310 -0.86260 -0.81626 -0.78335 -0.76961 -0.76456 -0.71426 -0.70026 -0.68073 -0.66623 -0.66547 -0.66355 -0.64836 -0.62118 -0.57439 -0.56610 -0.55464 -0.54445 -0.53442 -0.53383 -0.53119 -0.52639 -0.50428 -0.47103 -0.46307 -0.44747 -0.43988 -0.43501 -0.42373 -0.41540 -0.41021 -0.40414 -0.39417 -0.38903 -0.38523 -0.38189 -0.37962 -0.37147 -0.37001 -0.36231 -0.36129 -0.35836 -0.35463 -0.33339 -0.32629 -0.31983 -0.31212 -0.31108 -0.30546 -0.30436 -0.29452 -0.29312 -0.28883 -0.25318 -0.24645 -0.23371 -0.23066 -0.22415 -0.21942 -0.21503 -0.20676 -0.20317 -0.19761 -0.05693 -0.04838 -0.04425 -0.04020 -0.03456 -0.02267 -0.01505 0.01208 0.02955 0.06275 0.08066 0.08714 0.09028 0.09467 0.10145 0.11210 0.11455 0.11549 0.11712 0.12428 0.13085 0.13483 0.13682 0.14076 0.14520 0.14588 0.14834 0.15147 0.15523 0.16457 0.16925 0.17541 0.18977 0.19252 0.19899 0.20683 0.20797 0.21530 0.21796 0.22197 0.22794 0.23261 0.23876 0.24449 0.25158 0.25989 0.26632 0.27055 0.27503 0.27742 0.28166 0.28292 0.28534 0.29113 0.30059 0.30307 0.30821 0.31305 0.31463 0.31738 0.32360 0.32964 0.33608 0.34672 0.34786 0.34988 0.35359 0.35937 0.36565 0.36731 0.36994 0.37092 0.37594 0.37971 0.38411 0.38676 0.38802 0.39483 0.39839 0.40240 0.40516 0.40749 0.41374 0.41929 0.42572 0.42623 0.42924 0.43233 0.43336 0.44417 0.44679 0.45887 0.46298 0.46763 0.47405 0.47744 0.48328 0.48872 0.49383 0.50222 0.50308 0.51591 0.52519 0.52756 0.55397 0.56712 0.57321 0.58053 0.59776 0.60040 0.61160 0.61370 0.61835 0.62735 0.63311 0.64051 0.64495 0.65064 0.66018 0.66674 0.68157 0.69174 0.69596 0.70355 0.71214 0.72464 0.73262 0.74074 0.75014 0.75655 0.78269 0.79241 0.80447 0.81525 0.83297 0.84626 0.86077 0.87806 0.89261 0.90520 0.90790 0.91560 0.92382 0.92725 0.93663 0.96211 0.97350 0.97686 0.98827 0.99313 1.00997 1.01870 1.02265 1.02925 1.03602 1.05357 1.06338 1.09400 1.10544 1.12578 1.13244 1.13500 1.15082 1.17655 1.19693 1.20476 1.22262 1.22964 1.27266 1.28990 1.31571 1.33425 1.36476 1.38475 1.41062 1.46271 1.47637 1.51234 1.53633 1.55460 1.58541 1.74529 22.28071 22.31439 22.39023 22.42259 22.48578 22.52481 22.55098 22.56268 22.56771 22.57171 22.59504 22.60860 22.65031 22.65244 22.67575 22.69195 22.69829 22.70500 22.71635 22.77354 22.78086 22.80778 31.45957 31.52035 31.59239 41.56399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C 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 H H H -0.231518 -0.161857 -0.432667 -0.360877 -0.229088 0.432551 0.436212 0.139346 0.228401 -0.362109 -0.384459 -0.388843 -0.389693 -0.554433 -0.243266 -0.228245 -0.224822 -0.239719 0.493149 -0.243876 -0.245181 -0.443594 -0.368987 -0.218298 -0.230403 -0.240850 0.318275 0.257840 0.263123 0.264857 0.270864 0.295360 0.265680 0.228825 0.223349 0.223526 0.221620 0.223531 0.225392 0.225807 0.230495 0.264827 0.227602 0.231258 0.230893 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 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.231518 -0.161857 -0.114392 -0.065517 -0.229088 0.432551 0.436212 0.139346 0.228401 -0.104269 -0.121336 -0.123986 -0.118829 -0.059928 -0.019917 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10.9517 25.0289 27.8846 44.8345 45.3427 59.0938 104.1350 116.2786 142.2317 178.9920 189.7758 207.7978 251.6883 269.4827 275.1838 285.9978 302.9125 346.0413 357.1570 396.9798 401.7875 405.0648 406.5663 434.3150 471.4057 497.7733 523.2934 541.6984 569.4599 611.4436 613.9146 615.1943 615.5594 619.3076 645.3364 670.5581 682.4845 700.8591 707.6973 710.8025 711.8300 749.9779 754.6243 759.6287 772.9901 809.5776 855.3229 859.7223 864.1696 899.0891 916.4178 924.7497 933.9656 942.5224 972.2130 981.2221 982.3821 984.7088 988.5656 989.2374 989.8769 992.6168 995.8620 1000.3311 1001.4255 1025.6862 1029.2706 1030.5100 1051.3570 1071.3720 1078.8632 1089.1945 1107.7526 1168.8210 1170.7027 1172.1026 1173.2274 1173.3526 1189.2524 1190.0423 1193.6978 1200.9015 1212.5473 1233.9766 1252.0844 1311.1939 1321.2371 1324.1672 1352.1455 1374.7912 1375.2041 1382.5274 1385.8652 1430.5696 1435.0579 1441.4958 1463.8062 1473.6507 1479.3740 1484.8035 1514.0248 1587.4064 1590.7167 1594.3246 1604.4920 1608.6930 1613.9542 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