Gaussian 09 GINC-KIMIK2065 CBGUSER 000286969 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2407999999998 0 1 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4839.inp" -scrdir="/scratch/" chk=000286969.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 000286969 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 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 2 9 30 6 4 10 36 13 6 7 8 13 11 25 12 26 15 16 17 18 14 27 14 28 29 31 19 32 20 33 22 34 23 35 21 37 21 38 39 24 40 24 41 42 1.3452 1.428 1.0298 1.313 1.3575 1.4268 1.0235 1.3106 1.4917 1.4038 1.4024 1.4752 1.3967 1.0886 1.3979 1.0896 1.4115 1.4086 1.4118 1.408 1.3993 1.0887 1.3983 1.0888 1.1007 1.0882 1.3954 1.0864 1.3938 1.0906 1.3951 1.0861 1.3948 1.0881 1.3981 1.0898 1.4 1.09 1.0866 1.3985 1.0902 1.3991 1.0904 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 4 4 10 3 6 6 7 2 2 5 5 5 11 5 5 12 1 1 15 3 3 17 7 7 14 8 8 14 4 4 6 11 11 12 9 9 19 9 9 20 10 10 22 10 10 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 3 3 3 4 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 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 9 30 30 6 10 36 36 13 7 8 8 5 13 13 11 25 25 12 26 26 15 16 16 17 18 18 14 27 27 14 28 28 6 29 29 12 31 31 19 32 32 20 33 33 22 34 34 23 35 35 21 37 37 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 118.4916 122.8994 118.5731 123.3561 119.0354 122.0985 118.5121 119.5328 119.511 120.3366 120.1516 114.6139 131.2014 114.181 119.7272 120.0041 120.2642 119.7243 119.8813 120.3918 116.7798 122.6868 120.5321 116.8155 122.6449 120.5382 120.2079 119.8445 119.947 120.2141 119.7819 120.0038 120.225 125.6404 114.1345 119.9729 119.9931 120.0334 119.1106 120.957 119.9324 119.1671 120.1428 120.6899 119.1089 121.0517 119.8388 119.1476 120.4448 120.4052 120.7111 119.4253 119.8636 120.7529 119.4642 119.7829 119.7263 120.1716 120.1022 120.7208 119.4385 119.8406 120.7688 119.4453 119.7857 119.7145 120.1522 120.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 30 2 2 30 30 1 1 10 36 4 4 36 36 3 3 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 25 25 5 5 26 26 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 17 7 7 27 27 8 8 28 28 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 41 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 2 2 9 9 9 9 6 6 4 4 10 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 6 6 15 16 15 16 5 13 13 13 17 18 17 18 6 29 2 13 2 13 11 25 11 25 12 26 12 26 4 29 4 29 14 27 14 27 14 28 14 28 19 32 19 32 20 33 20 33 22 34 22 34 23 35 23 35 12 31 12 31 11 31 11 31 21 37 21 37 21 38 21 38 24 40 24 40 24 41 24 41 20 39 20 39 19 39 19 39 23 42 23 42 22 42 22 42 -178.1434 -0.3544 177.2507 -3.169 -0.6355 178.9449 -179.2808 1.479 174.9698 1.9061 177.5633 -2.015 -9.1226 171.2992 177.9455 -1.8999 120.1216 -60.5051 -60.2131 119.1602 179.2269 -1.549 -0.4389 178.7852 -179.2072 1.3706 0.4559 -178.9663 -13.4163 166.4459 167.3409 -12.7968 0.074 179.7795 -179.148 0.5575 -0.1081 -179.9266 179.3111 -0.5074 179.5356 -0.5502 -0.0543 179.8599 -179.5352 0.3063 0.0298 179.8713 -179.2395 0.4711 0.3482 -179.9412 179.1852 -1.3729 -0.3778 179.0641 0.2727 179.9989 -179.4325 0.2937 -0.2556 -179.9817 179.5625 -0.1636 0.0513 -179.9912 -179.8638 0.0937 -0.0019 179.9555 -179.8425 0.1149 -0.095 179.8933 -179.8091 0.1792 0.155 179.9845 -179.2871 0.5424 -0.0241 179.989 -179.9814 0.0318 -0.0011 179.9858 -179.9583 0.0285 -0.1247 179.9706 179.887 -0.0177 0.0945 179.9992 -179.7344 0.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13320 LenP2D= 41078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00930 0.01264 0.01328 0.01498 0.01509 0.01574 0.01762 0.01772 0.01806 0.01911 0.01966 0.01978 0.02035 0.02041 0.02060 0.02072 0.02075 0.02084 0.02099 0.02102 0.02104 0.02104 0.02105 0.02106 0.02107 0.02112 0.02118 0.02119 0.02120 0.02131 0.02133 0.02135 0.02136 0.02148 0.02258 0.02657 0.03352 0.10677 0.14749 0.15323 0.15878 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16055 0.16258 0.20808 0.21818 0.21995 0.22000 0.22001 0.22003 0.22046 0.22187 0.22282 0.23094 0.23335 0.23555 0.24204 0.24578 0.24934 0.25140 0.25475 0.27330 0.32996 0.33519 0.34143 0.34747 0.34772 0.34794 0.34815 0.34852 0.34883 0.34954 0.34970 0.34991 0.35062 0.35072 0.35181 0.35225 0.35256 0.35422 0.39897 0.40819 0.40931 0.41329 0.41508 0.41569 0.41599 0.41715 0.42082 0.43655 0.44116 0.44568 0.44613 0.45117 0.45211 0.45548 0.45680 0.45917 0.45977 0.46269 0.46508 0.49008 0.53719 0.54685 0.57031 0.64683 0.83922 RFO step: Lambda=-7.04074041D-08. 1 2 0.00124316 0.00000087 0.00000045 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 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 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 2.56890 2.66434 1.97486 2.55187 2.59039 2.66310 1.94531 2.52613 2.81750 2.68930 2.68998 2.75053 2.66919 2.07169 2.66241 2.06773 2.68691 2.68491 2.68745 2.68502 2.67040 2.07116 2.67592 2.07114 2.08709 2.07043 2.66385 2.07368 2.66274 2.06517 2.66294 2.07433 2.66447 2.06540 2.67439 2.07085 2.67660 2.07126 2.06946 2.67435 2.07050 2.67379 2.07100 2.06864 2.10064 2.05726 2.12527 2.06825 2.12808 2.08802 2.06708 2.06435 2.12482 2.09566 2.06267 2.01762 2.18951 2.07552 2.10968 2.09882 2.07398 2.10977 2.06625 2.10716 2.06539 2.12461 2.09317 2.06732 2.12643 2.08941 2.10065 2.08754 2.09492 2.10214 2.08779 2.09323 2.13373 2.10191 2.04640 2.08140 2.10039 2.10139 2.09244 2.09278 2.09786 2.08508 2.07475 2.12333 2.09403 2.09402 2.09512 2.08675 2.08946 2.10666 2.10297 2.08454 2.09567 2.11081 2.08137 2.09099 2.08189 2.10000 2.10130 2.10472 2.08278 2.09567 2.11204 2.07932 2.09178 2.07938 2.10135 2.10244 -3.12085 0.01641 3.05785 -0.08985 -0.07924 3.05624 3.13364 0.02794 3.07131 -0.06933 3.02405 -0.12630 -0.11847 3.01436 3.07594 -0.01269 2.70179 -0.47320 -0.42996 2.67823 3.13994 -0.04263 -0.01132 3.08930 3.13812 -0.00514 0.00602 -3.13724 -0.10429 2.98594 3.07428 -0.11868 0.00622 3.13416 -3.09497 0.03297 0.00442 3.13784 -3.13547 -0.00204 3.13070 -0.02569 -0.00489 3.12190 -3.13236 0.00234 0.00302 3.13772 3.13723 -0.01052 0.00421 3.13964 -3.14103 -0.02640 -0.00831 3.10632 0.00438 3.14153 -3.12350 0.01365 -0.00966 3.13638 3.14013 0.00298 0.00352 3.13957 -3.12323 0.01282 0.00023 3.13843 -3.13427 0.00393 0.00343 3.14091 -3.13200 0.00548 0.00489 3.13661 -3.10947 0.02225 -0.00028 3.14029 -3.13630 0.00427 -0.00161 3.14101 -3.13979 0.00283 -0.00686 3.13973 3.13888 0.00229 0.00268 3.13926 -3.12898 0.00761 0.00002 0.00001 0.00007 0.00009 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 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0.00000 -0.00007 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00049 -0.00015 -0.00059 -0.00081 -0.00094 -0.00115 -0.00052 -0.00009 -0.00014 0.00012 -0.00099 -0.00079 -0.00125 -0.00105 -0.00001 0.00018 0.00054 0.00015 -0.00016 -0.00055 -0.00029 -0.00033 0.00040 0.00036 0.00023 0.00033 -0.00045 -0.00034 0.00000 -0.00019 0.00044 0.00025 -0.00009 -0.00009 -0.00004 -0.00004 0.00019 0.00003 0.00009 -0.00008 -0.00023 -0.00025 -0.00002 -0.00004 0.00015 0.00018 -0.00007 -0.00004 0.00006 0.00002 -0.00013 -0.00017 -0.00020 -0.00015 0.00000 0.00005 -0.00017 0.00008 -0.00018 0.00008 0.00012 -0.00013 0.00029 0.00003 0.00007 0.00002 0.00010 0.00005 0.00010 0.00001 0.00007 -0.00002 0.00016 0.00007 0.00021 0.00011 0.00011 0.00008 0.00005 0.00002 -0.00004 0.00004 0.00001 0.00009 -0.00005 -0.00012 0.00004 -0.00004 -0.00006 -0.00011 0.00004 -0.00001 -0.00008 -0.00003 -0.00005 0.00000 -0.00008 0.00002 0.00016 0.00008 -0.00004 -0.00003 0.00000 0.00002 -0.00012 -0.00006 0.00005 0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00006 0.00009 -0.00013 0.00001 0.00012 0.00016 -0.00009 0.00006 0.00003 0.00011 0.00002 -0.00014 0.00000 -0.00009 0.00009 -0.00002 -0.00004 0.00007 -0.00006 0.00002 0.00004 0.00009 -0.00009 0.00000 -0.00002 -0.00004 0.00006 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00001 -0.00006 -0.00003 -0.00004 0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00050 -0.00020 -0.00080 -0.00104 -0.00112 -0.00135 -0.00058 -0.00011 -0.00009 0.00017 -0.00112 -0.00093 -0.00138 -0.00119 -0.00005 0.00012 0.00057 0.00013 -0.00021 -0.00065 -0.00033 -0.00031 0.00044 0.00045 0.00026 0.00037 -0.00049 -0.00037 -0.00012 -0.00029 0.00037 0.00020 -0.00010 -0.00007 -0.00011 -0.00008 0.00021 0.00006 0.00009 -0.00006 -0.00027 -0.00031 -0.00004 -0.00008 0.00019 0.00022 -0.00005 -0.00002 0.00007 0.00001 -0.00013 -0.00018 -0.00021 -0.00018 -0.00001 0.00001 -0.00018 0.00008 -0.00021 0.00005 0.00013 -0.00014 0.00028 0.00001 0.00008 0.00002 0.00013 0.00006 0.00010 0.00001 0.00006 -0.00003 0.00017 0.00006 0.00022 0.00011 0.00010 0.00007 0.00008 0.00004 -0.00004 0.00003 0.00002 0.00009 -0.00005 -0.00012 0.00004 -0.00003 -0.00008 -0.00011 0.00003 -0.00001 -0.00006 -0.00003 -0.00003 0.00001 2.56883 2.66436 1.97502 2.55195 2.59035 2.66308 1.94531 2.52615 2.81737 2.68923 2.69003 2.75056 2.66922 2.07169 2.66237 2.06772 2.68690 2.68493 2.68743 2.68506 2.67033 2.07115 2.67595 2.07113 2.08712 2.07042 2.66382 2.07367 2.66273 2.06517 2.66292 2.07432 2.66445 2.06542 2.67437 2.07084 2.67657 2.07126 2.06945 2.67433 2.07049 2.67377 2.07099 2.06863 2.10073 2.05724 2.12521 2.06834 2.12795 2.08803 2.06720 2.06451 2.12473 2.09573 2.06270 2.01773 2.18953 2.07538 2.10967 2.09873 2.07407 2.10974 2.06621 2.10723 2.06533 2.12463 2.09321 2.06741 2.12633 2.08941 2.10062 2.08750 2.09498 2.10212 2.08785 2.09319 2.13374 2.10192 2.04637 2.08145 2.10040 2.10133 2.09241 2.09275 2.09793 2.08506 2.07472 2.12338 2.09402 2.09401 2.09514 2.08675 2.08947 2.10665 2.10297 2.08457 2.09564 2.11079 2.08138 2.09101 2.08192 2.09996 2.10130 2.10473 2.08279 2.09566 2.11203 2.07931 2.09181 2.07940 2.10132 2.10246 -3.12136 0.01621 3.05705 -0.09089 -0.08036 3.05489 3.13306 0.02783 3.07122 -0.06916 3.02293 -0.12723 -0.11985 3.01317 3.07588 -0.01257 2.70236 -0.47308 -0.43017 2.67758 3.13961 -0.04294 -0.01088 3.08975 3.13837 -0.00477 0.00553 -3.13761 -0.10441 2.98565 3.07465 -0.11848 0.00611 3.13408 -3.09509 0.03288 0.00463 3.13790 -3.13537 -0.00210 3.13043 -0.02600 -0.00493 3.12182 -3.13217 0.00256 0.00297 3.13770 3.13729 -0.01050 0.00408 3.13947 -3.14124 -0.02659 -0.00832 3.10634 0.00420 -3.14157 -3.12371 0.01370 -0.00953 3.13624 3.14041 0.00300 0.00360 3.13959 -3.12311 0.01288 0.00032 3.13843 -3.13421 0.00390 0.00360 3.14097 -3.13178 0.00559 0.00499 3.13668 -3.10939 0.02230 -0.00032 3.14032 -3.13627 0.00437 -0.00166 3.14088 -3.13975 0.00279 -0.00693 3.13962 3.13891 0.00228 0.00261 3.13924 -3.12901 0.00762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.006881 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 2 9 30 6 4 10 36 13 6 7 8 13 11 25 12 26 15 16 17 18 14 27 14 28 29 31 19 32 20 33 22 34 23 35 21 37 21 38 39 24 40 24 41 42 1.3594 1.4099 1.045 1.3504 1.3708 1.4093 1.0294 1.3368 1.491 1.4231 1.4235 1.4555 1.4125 1.0963 1.4089 1.0942 1.4219 1.4208 1.4221 1.4209 1.4131 1.096 1.416 1.096 1.1044 1.0956 1.4096 1.0973 1.4091 1.0928 1.4092 1.0977 1.41 1.093 1.4152 1.0958 1.4164 1.0961 1.0951 1.4152 1.0957 1.4149 1.0959 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 4 4 10 3 6 6 7 2 2 5 5 5 11 5 5 12 1 1 15 3 3 17 7 7 14 8 8 14 4 4 6 11 11 12 9 9 19 9 9 20 10 10 22 10 10 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 3 3 3 4 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 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 9 30 30 6 10 36 36 13 7 8 8 5 13 13 11 25 25 12 26 26 15 16 16 17 18 18 14 27 27 14 28 28 6 29 29 12 31 31 19 32 32 20 33 33 22 34 34 23 35 35 21 37 37 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 120.3581 117.8724 121.7691 118.502 121.9302 119.6347 118.435 118.2788 121.743 120.0726 118.1821 115.6009 125.4497 118.9184 120.8756 120.2535 118.8302 120.8808 118.3875 120.7316 118.3382 121.7309 119.9299 118.4486 121.8352 119.7143 120.3582 119.6072 120.0299 120.4436 119.6216 119.9332 122.2538 120.4305 117.2498 119.2555 120.3434 120.4005 119.8882 119.9076 120.1988 119.4665 118.8745 121.6577 119.9789 119.9787 120.0414 119.562 119.7171 120.7025 120.491 119.4353 120.0729 120.9406 119.254 119.8052 119.2832 120.3212 120.3955 120.5917 119.3345 120.0733 121.011 119.1365 119.85 119.1398 120.3984 120.4612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 30 2 2 30 30 1 1 10 36 4 4 36 36 3 3 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 25 25 5 5 26 26 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 17 7 7 27 27 8 8 28 28 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 2 2 9 9 9 9 6 6 4 4 10 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 6 6 15 16 15 16 5 13 13 13 17 18 17 18 6 29 2 13 2 13 11 25 11 25 12 26 12 26 4 29 4 29 14 27 14 27 14 28 14 28 19 32 19 32 20 33 20 33 22 34 22 34 23 35 23 35 12 31 12 31 11 31 11 31 21 37 21 37 21 38 21 38 24 40 24 40 24 41 24 41 20 39 20 39 19 39 19 39 23 42 23 42 22 42 22 -178.8117 0.9404 175.2022 -5.1481 -4.5401 175.1096 179.5444 1.6008 175.9733 -3.9726 173.2655 -7.2364 -6.788 172.7101 176.2382 -0.7273 154.8011 -27.1126 -24.6351 153.4512 179.9052 -2.4424 -0.6483 177.0041 179.8009 -0.2947 0.3449 -179.7507 -5.9753 171.0817 176.1433 -6.7997 0.3563 179.574 -177.3289 1.8888 0.2532 179.7851 -179.6489 -0.1171 179.3759 -1.4719 -0.2803 178.8719 -179.4712 0.1339 0.1731 179.7782 179.75 -0.6027 0.2409 179.8882 -179.968 -1.5128 -0.4761 177.9791 0.2511 -180.0037 -178.9633 0.7819 -0.5537 179.7014 179.916 0.171 0.2017 179.8842 -178.9481 0.7344 0.0131 179.8186 -179.5806 0.2249 0.1968 179.9608 -179.4503 0.3137 0.2801 179.7147 -178.1595 1.275 -0.0162 179.9254 -179.6967 0.2449 -0.0921 179.9664 -179.8966 0.1619 -0.393 179.8934 179.8447 0.1312 0.1533 179.8666 -179.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2407999999998 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.345219 0.000000 4.175843 4.363358 0.000000 2.903988 3.013415 1.357549 0.000000 3.646739 2.362291 4.787688 3.698812 0.000000 2.340044 1.312972 3.666086 2.416654 1.491668 0.000000 4.648858 3.440051 5.157188 4.241696 1.403796 2.501737 0.000000 4.287761 2.999912 5.839846 4.766100 1.402383 2.510954 2.432076 0.000000 1.428012 2.383605 5.482925 4.273625 4.727248 3.617000 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4.008298 4.637270 3.912072 6.272581 4.848815 7.363960 6.792783 2.186717 4.438443 8.679042 8.196389 4.827474 9.053914 1.097346 3.454565 5.674906 3.437043 2.178861 3.920604 3.446789 6.058379 4.052789 5.375449 7.332657 6.242137 9.531964 8.741463 5.867612 2.435199 10.131744 0.000000 2.700915 2.514207 6.576148 5.229366 4.360747 3.803712 5.695361 4.012724 2.170838 7.254431 6.540231 5.137795 4.997528 6.314075 3.443435 1.092841 8.652834 6.816942 3.925848 2.190009 3.456885 9.522589 7.903165 9.201160 6.255404 3.163140 7.573933 5.317781 5.952144 3.741150 7.225003 4.346560 0.000000 6.483737 6.954366 2.657657 4.022689 7.285297 6.263364 7.286975 8.549958 7.540181 2.188027 8.517444 9.618523 4.838736 9.611795 7.441558 8.884167 1.097690 3.453798 8.706897 9.957671 9.892727 2.177026 3.919114 3.446553 6.518700 8.797327 8.750124 10.586622 4.671656 5.476732 10.572699 6.529847 9.165902 0.000000 3.311360 4.393279 2.717494 2.577344 6.023620 4.563314 6.691439 7.015593 3.853213 2.180145 8.101108 8.367000 3.852137 8.854776 3.457328 5.236621 3.447595 1.092964 4.641357 6.072329 5.839000 3.923220 2.180887 3.450442 6.284511 6.853145 8.728183 9.166796 4.667352 2.389688 9.944559 2.568869 5.809796 4.355382 0.000000 4.706355 4.858834 1.029414 2.081874 4.913321 3.981650 4.928470 6.206336 5.979247 2.104098 6.198645 7.254327 2.529923 7.259208 6.289237 7.177799 2.602950 3.385396 7.677957 8.413943 8.645234 4.005785 4.547217 4.807729 4.226196 6.533711 6.529332 8.239698 2.296999 3.836025 8.244421 5.629190 7.253105 2.382881 3.733370 0.000000 4.599046 5.812562 7.132214 6.380352 8.212281 6.925995 9.431158 8.430614 3.441168 6.818714 10.649391 9.770608 7.183433 10.810658 2.169399 3.929035 7.952990 5.653604 1.095845 3.439345 2.181289 8.084236 5.852549 7.135713 9.538998 7.667986 11.577060 10.107926 8.256967 4.759246 11.838933 2.500194 5.021642 8.878008 4.851394 8.127475 0.000000 4.634621 4.913247 8.532703 7.274547 6.876081 6.250991 8.209234 6.415189 3.434978 8.922593 9.006202 7.403929 7.311137 8.658450 3.919422 2.167088 10.302057 8.172027 3.437566 1.096066 2.179643 10.933470 8.969033 10.337539 8.753869 5.468704 10.041918 7.357622 8.330061 5.551446 9.482972 5.016664 2.518394 10.974150 7.129851 9.338092 4.347259 0.000000 5.340768 6.164567 8.762633 7.729980 8.465196 7.481833 9.789333 8.294733 3.931401 8.757881 10.799394 9.461837 8.181083 10.661278 3.444707 3.449459 10.024512 7.723703 2.183340 2.185190 1.095109 10.345850 8.152078 9.493428 10.136560 7.379033 11.806092 9.552509 9.270850 5.938795 11.580562 4.351392 4.363684 10.863897 6.770619 9.700944 2.517222 2.515295 0.000000 7.907127 8.685492 4.598544 5.835391 9.451545 8.257220 9.585351 10.677852 8.670359 3.440990 10.874981 11.846958 6.921922 11.944716 8.175018 10.085965 2.167724 3.926233 9.214793 10.932694 10.554521 1.095660 3.436486 2.181120 8.822361 10.788217 11.140537 12.783067 6.974862 6.865200 12.940405 7.117161 10.586226 2.495482 5.018817 4.698411 9.089759 12.011126 11.389260 0.000000 5.611222 6.814652 4.634937 4.954616 8.523126 7.060468 9.149211 9.498172 5.761203 3.435637 10.560628 10.860493 6.276562 11.351432 4.836834 7.089814 3.917331 2.166521 5.533426 7.567877 6.900834 3.435260 1.095928 2.178676 8.660858 9.273722 11.133181 11.638385 6.976094 4.782604 12.439674 3.818887 7.866434 5.015017 2.501772 5.508667 5.223723 8.643952 7.584022 4.345644 0.000000 7.581634 8.647254 5.343465 6.201835 9.975521 8.591676 10.374119 11.090236 7.971777 3.934717 11.758441 12.391689 7.496214 12.705906 7.139785 9.361529 3.445236 3.449806 7.900783 9.939512 9.296144 2.183787 2.184193 1.094677 9.721910 11.003476 12.179575 13.251373 7.898311 6.616580 13.766514 6.060837 10.064679 4.350409 4.354642 5.884498 7.543884 11.029532 9.978992 2.518167 2.515359 0.000000 0.2391025 0.1453683 0.0912632 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 16290 NPrTT= 83994 LenC2= 13351 LenP2D= 41216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -990.182809857073 -990.250682666416 -0.067872809343 -990.442074999756 -0.191392333340 -989.836436767621 0.605638232134 -990.478023620706 -0.641586853085 -990.535395635659 -0.057372014953 -990.540583745452 -0.005188109792 -990.541679018004 -0.001095272552 -990.541724981934 -0.000045963930 -990.541731257642 -0.000006275708 -990.541721193103 0.000010064539 -990.541729813686 -0.000008620583 -990.541728810243 0.000001003443 -990.541729970199 -0.000001159956 -990.541730016069 -0.000000045870 -990.541730018261 -0.000000002192 -990.541730018274 -0.000000000013 -990.541730018352 -0.000000000078 -990.541730018 18 9.863473203776e+02 -5.835425276129e+03 2.092240652821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -1.16622670e+00 2.80330664e-01 4.94391058e-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 7 7 7 7 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 0.008772302 -0.014511576 -0.002387585 0.012176438 -0.005276566 -0.002905537 -0.006553682 -0.019043431 -0.008877222 -0.002458761 -0.011602698 0.001056357 -0.003260742 -0.012085289 0.000553630 -0.018180340 0.018046932 0.007159348 -0.005442491 0.000319013 -0.000560717 0.005016081 -0.002902694 0.002994057 -0.019416576 0.007033398 0.005466060 0.003345465 0.020627022 0.010129370 -0.004151999 0.008171377 -0.006427121 0.008527898 0.001545347 0.006419170 0.025842919 0.006144968 -0.007302741 0.003008105 0.010284349 -0.000440759 0.000277457 0.001809688 -0.000222574 -0.001143466 0.012572896 0.001390068 0.001339399 -0.000468122 -0.000951686 0.009374685 0.003658236 -0.000993810 -0.003974775 -0.011026111 0.000082278 0.008572716 0.001201585 -0.002039032 0.008764391 -0.006803188 -0.002759517 -0.010988408 0.000575864 0.004018204 0.002831505 -0.007441419 -0.004733300 -0.005589006 -0.010008593 -0.002671069 -0.003641642 -0.001810257 -0.002988197 0.000586469 -0.003321836 0.001765727 -0.001743654 0.003609185 -0.003182042 0.003585519 0.001533184 0.003068632 -0.006040890 -0.000075131 0.000956144 -0.003627593 0.005018515 -0.000087598 0.001741224 0.005042946 0.000093185 -0.007103630 -0.000898045 0.001975460 -0.002305521 0.001872371 0.000692201 -0.001634292 0.006171694 0.003958976 0.002782730 0.002097114 -0.000653396 -0.000849224 0.004080601 0.002410970 -0.000971056 -0.004182789 -0.000017971 0.003582396 0.001451090 -0.000855526 0.004070257 -0.004214150 -0.001356111 -0.003619824 -0.000209893 0.001302372 0.001618718 -0.002531016 -0.002068667 -0.003119102 -0.004454571 -0.001010027 0.025842919 0.006673558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.557946340787 -990.557951897680 -0.000005556893 -990.557951015032 0.000000882647 -990.558031113965 -0.000080098933 -990.558036979774 -0.000005865809 -990.558021937138 0.000015042636 -990.558038241452 -0.000016304314 -990.558039137548 -0.000000896096 -990.558039137917 -0.000000000368 -990.558039138216 -0.000000000299 -990.558039138257 -0.000000000041 -990.558039138 11 9.855094328872e+02 -5.835350456084e+03 2.092532082639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.073665 -14.057705 -14.051329 -14.033101 -9.963298 -9.948905 -9.946497 -9.942913 -9.917176 -9.916669 -9.915523 -9.914220 -9.911391 -9.907196 -9.905656 -9.905285 -9.905223 -9.904846 -9.903386 -9.902927 -9.902500 -9.898932 -9.897824 -9.897449 -0.957661 -0.938047 -0.815368 -0.796082 -0.773320 -0.762646 -0.745482 -0.692202 -0.685525 -0.674153 -0.673146 -0.670274 -0.649315 -0.619819 -0.583086 -0.566477 -0.561227 -0.548933 -0.537946 -0.532916 -0.517569 -0.504476 -0.496176 -0.479680 -0.458956 -0.447549 -0.434859 -0.433832 -0.408947 -0.404854 -0.400303 -0.397151 -0.392522 -0.387317 -0.386053 -0.383405 -0.375688 -0.372317 -0.370023 -0.367928 -0.336694 -0.326337 -0.325521 -0.317403 -0.312836 -0.311796 -0.305350 -0.300950 -0.296270 -0.278462 -0.276119 -0.250428 -0.234444 -0.224556 -0.223496 -0.221570 -0.217666 -0.196949 -0.163670 -0.094531 -0.048007 -0.044352 -0.034533 -0.033989 -0.023699 -0.014197 0.032151 0.038330 0.065688 0.076802 0.090401 0.095618 0.101079 0.106338 0.108360 0.112478 0.121992 0.127613 0.132563 0.134220 0.138543 0.142572 0.145520 0.148954 0.150095 0.159092 0.168846 0.179102 0.188487 0.192000 0.201019 0.205339 0.206600 0.213738 0.218656 0.219768 0.224646 0.235893 0.241222 0.247021 0.254329 0.261862 0.268026 0.271555 0.274876 0.280730 0.284382 0.286616 0.293677 0.298585 0.306978 0.309666 0.320999 0.325273 0.329649 0.336550 0.336979 0.339161 0.342262 0.348968 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0.49438 0.22410 0.51612 0.26108 0.51599 0.26035 0.51582 0.25698 0.51585 0.25812 0.51569 0.25705 0.51540 0.25400 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 N N N N 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 -0.436443 -0.054771 -0.448991 -0.079292 0.340840 0.021942 -0.379571 -0.369892 0.440351 0.486222 -0.235785 -0.228540 -0.307482 -0.243773 -0.402476 -0.365081 -0.421370 -0.348554 -0.196143 -0.191225 -0.262174 -0.190502 -0.196238 -0.266797 0.220330 0.260536 0.223199 0.225139 0.218968 0.369253 0.227896 0.222904 0.271648 0.218970 0.237827 0.281521 0.222802 0.223666 0.227208 0.226023 0.227254 0.230600 0.00000 -1.22962424e+00 1.50307849e-01 3.60155782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1254 0.3820 0.9154 3.2790 -120.6886 -123.3947 -148.8105 -2.9240 -4.7054 4.6621 10.2760 7.5699 -17.8459 -2.9240 -4.7054 4.6621 -16.1378 2.9485 4.3683 -4.5905 0.5859 29.7453 -4.8088 0.8921 -16.6917 6.6800 -6478.0194 -6981.0184 -414.8985 -823.5889 27.4561 -818.5385 -277.4974 287.8803 -408.1686 -2219.1355 -1344.4777 -1510.7685 -40.3629 139.4037 -345.3728 0 -990.5580391 8.536E-9 1.795E-5 7.6399656,5.628022,-13.2679876,-2.173941,-3.4983307,3.466151 C01 [X(C20H18N4)] -1.2296242 0.1503078 0.3601558 @ 0.000074227 -0.000014043 -0.000001882 0.000046661 -0.000042516 -0.000003043 -0.000018655 -0.000011831 0.000012355 -0.000031342 -0.000020281 0.000009614 0.000002248 -0.000007761 -0.000050266 -0.000055029 0.000060975 0.000006662 -0.000009378 0.000011399 0.000018302 0.000022785 0.000016080 0.000032527 0.000000065 -0.000001362 0.000010265 -0.000009912 0.000028330 0.000001452 0.000028218 0.000014683 0.000008891 0.000003769 -0.000008559 -0.000003342 0.000017780 0.000035255 -0.000005941 -0.000029151 -0.000023600 -0.000016785 -0.000002712 -0.000016968 0.000004500 0.000033514 -0.000014483 -0.000020942 -0.000003747 -0.000020221 0.000007592 -0.000007977 -0.000022880 -0.000018129 0.000004257 0.000011225 -0.000005093 -0.000009187 -0.000005499 0.000004125 -0.000009358 0.000014154 0.000007737 0.000010374 0.000004986 -0.000007289 -0.000002505 0.000008225 0.000006106 0.000007221 0.000010604 0.000001072 0.000006864 -0.000018569 0.000005814 -0.000011877 0.000004918 -0.000001646 0.000003799 -0.000007539 0.000003052 -0.000008608 0.000007200 0.000000161 0.000000637 0.000000659 0.000003558 -0.000070615 -0.000010232 -0.000000389 0.000002350 -0.000005420 0.000004811 0.000008447 0.000007404 0.000001958 -0.000006855 -0.000002214 0.000001636 0.000006377 -0.000006495 -0.000000645 0.000002690 -0.000000108 -0.000001634 0.000006850 0.000006850 -0.000017724 0.000004904 0.000004237 -0.000000293 -0.000005230 -0.000002096 0.000002153 -0.000007067 0.000001971 -0.000000446 0.000003673 0.000001188 -0.000004313 0.000000385 0.000005348 0.000003521 0.000001109 0.000006986 0.000001937 296.2407999999998 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286969 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2407999999998 0 1 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24929.inp" -scrdir="/scratch/" chk=000286969-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286969 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 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000033 0.018767 0.006753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.7509493836 276 648 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.359404 0.000000 3.935372 4.317921 0.000000 2.643471 2.954565 1.370775 0.000000 3.665344 2.405506 4.858493 3.778439 0.000000 2.328845 1.350392 3.683996 2.445852 1.490955 0.000000 4.840145 3.685819 5.119910 4.310959 1.423115 2.545741 0.000000 4.179244 2.836350 6.098706 4.939666 1.423474 2.525117 2.442330 0.000000 1.409907 2.402740 5.126911 3.932288 4.806573 3.626835 6.069156 5.023342 0.000000 4.558405 5.261105 1.409253 2.430718 6.160155 4.875715 6.486479 7.354485 5.499690 0.000000 6.093581 4.843340 6.478804 5.714535 2.466459 3.840618 1.412474 2.820588 7.233831 7.859343 0.000000 5.579291 4.229067 7.274605 6.199624 2.463721 3.823689 2.819067 1.408888 6.377905 8.586980 2.440878 0.000000 2.843475 2.494400 2.324270 1.336770 2.537763 1.455515 3.001191 3.795454 4.252569 3.631073 4.394420 4.968197 0.000000 6.411396 5.070175 7.446339 6.534235 2.856988 4.347841 2.451439 2.451908 7.374955 8.817308 1.413118 1.416037 5.219168 0.000000 2.431591 3.681170 5.332912 4.386853 6.067484 4.758090 7.268668 6.387528 1.421851 5.339152 8.504512 7.761125 5.061779 8.728846 0.000000 2.472564 2.846424 6.392265 5.114881 5.040188 4.196422 6.374101 4.885266 1.420795 6.874528 7.351038 6.101247 5.164483 7.243491 2.460934 0.000000 5.952368 6.606216 2.432673 3.702956 7.283870 6.103461 7.449223 8.517434 6.883238 1.422137 8.761771 9.684034 4.754894 9.801105 6.639492 8.267932 0.000000 4.227656 5.218275 2.473296 2.887913 6.602835 5.183951 7.130897 7.685014 4.861116 1.420851 8.539909 9.004343 4.217510 9.392040 4.418186 6.264430 2.458548 0.000000 3.724323 4.851492 6.709615 5.795156 7.255410 6.035349 8.508800 7.404583 2.450775 6.606772 9.684003 8.725909 6.448351 9.789447 1.409648 2.833204 7.850294 5.560970 0.000000 3.746824 4.253734 7.570750 6.357527 6.424607 5.603332 7.761888 6.162484 2.444119 7.888908 8.693939 7.297718 6.525997 8.499368 2.823358 1.409059 9.257121 7.104709 2.443350 0.000000 4.245696 5.091297 7.720388 6.656257 7.418489 6.398881 8.734879 7.319087 2.836293 7.787457 9.778561 8.533771 7.086414 9.698387 2.452443 2.458431 9.087194 6.819410 1.415225 1.416394 0.000000 6.854069 7.675544 3.725145 4.878691 8.574555 7.320764 8.797415 9.779411 7.595747 2.451730 10.128811 10.990004 6.036866 11.156096 7.107669 9.010910 1.409168 2.830590 8.168572 9.856494 9.495781 0.000000 5.433464 6.526851 3.748720 4.295096 8.007527 6.578153 8.531242 9.068008 5.838619 2.446147 9.938862 10.399765 5.624858 10.800837 5.108812 7.229334 2.821435 1.409975 6.017204 7.883879 7.370264 2.440257 0.000000 6.646019 7.653183 4.248824 5.128292 8.903867 7.535911 9.288665 10.035970 7.154461 2.840041 10.671121 11.324525 6.412576 11.621095 6.451961 8.562072 2.453239 2.458789 7.355618 9.248265 8.726730 1.415203 1.414909 0.000000 4.988959 4.039428 4.517109 3.921649 2.190708 2.778853 1.096291 3.443069 6.308673 5.863794 2.165720 3.914474 2.716134 3.435046 7.381150 6.807953 6.730499 6.609675 8.687522 8.207562 9.061655 8.078894 7.979220 8.641637 0.000000 3.745956 2.507775 6.282569 5.035541 2.169001 2.710683 3.428929 1.094195 4.349760 7.430151 3.914730 2.181237 4.085505 3.447236 5.721708 4.048366 8.659098 7.600697 6.624630 5.255050 6.438578 9.847666 8.936803 9.982495 4.343159 0.000000 6.999719 5.804138 6.932704 6.331961 3.454416 4.717778 2.173933 3.916525 8.189431 8.304329 1.096009 3.436950 5.046427 2.179066 9.421848 8.365105 9.089667 9.083019 10.634695 9.715873 10.777018 10.463610 10.458157 11.097229 2.482820 5.010640 0.000000 6.192869 4.878673 8.218502 7.098923 3.452112 4.694988 3.915055 2.170860 6.810783 9.501181 3.435883 1.096002 5.918918 2.180647 8.204325 6.333962 10.625103 9.851076 9.043249 7.398779 8.698353 11.910487 11.229724 12.196670 5.010421 2.509791 4.345895 0.000000 3.934348 3.440952 2.558346 2.121862 2.704913 2.193261 2.670311 4.037298 5.342088 3.965162 3.967996 4.989648 1.104440 4.970278 6.148794 6.204125 4.836939 4.837402 7.539107 7.581504 8.176190 6.208872 6.207918 6.803886 2.167217 4.550356 4.449047 6.005905 0.000000 1.045049 2.066015 2.982682 1.798536 3.985869 2.506248 4.970448 4.764504 2.152085 3.516374 6.320916 6.156726 2.429942 6.832536 2.661234 3.423301 4.912959 3.227811 4.064630 4.592731 4.860706 5.813769 4.489505 5.651272 4.906102 4.492141 7.132802 6.874933 3.509770 0.000000 7.486651 6.138254 8.484426 7.610748 3.952607 5.443448 3.445185 3.445231 8.409646 9.865769 2.182104 2.185346 6.288438 1.095622 9.778923 8.196556 10.810986 10.471371 10.804266 9.404868 10.647146 12.178474 11.880094 12.679308 4.337873 4.354864 2.515141 2.517368 5.974750 7.926201 0.000000 2.654246 4.008298 4.637270 3.912073 6.272582 4.848816 7.363960 6.792783 2.186716 4.438444 8.679042 8.196389 4.827474 9.053914 1.097346 3.454565 5.674906 3.437044 2.178860 3.920604 3.446789 6.058379 4.052789 5.375449 7.332657 6.242137 9.531964 8.741463 5.867612 2.435200 10.131744 0.000000 2.700915 2.514207 6.576148 5.229365 4.360746 3.803712 5.695360 4.012724 2.170838 7.254431 6.540230 5.137795 4.997527 6.314074 3.443434 1.092840 8.652833 6.816942 3.925848 2.190009 3.456885 9.522589 7.903165 9.201160 6.255404 3.163140 7.573932 5.317781 5.952144 3.741150 7.225003 4.346560 0.000000 6.483738 6.954366 2.657658 4.022690 7.285298 6.263364 7.286975 8.549958 7.540180 2.188027 8.517445 9.618523 4.838736 9.611796 7.441558 8.884168 1.097691 3.453798 8.706897 9.957671 9.892728 2.177026 3.919114 3.446553 6.518700 8.797327 8.750124 10.586622 4.671656 5.476732 10.572700 6.529848 9.165902 0.000000 3.311360 4.393279 2.717494 2.577344 6.023620 4.563314 6.691438 7.015592 3.853212 2.180146 8.101107 8.367000 3.852137 8.854776 3.457327 5.236621 3.447595 1.092966 4.641357 6.072328 5.839000 3.923220 2.180887 3.450443 6.284511 6.853145 8.728183 9.166795 4.667352 2.389688 9.944559 2.568869 5.809795 4.355383 0.000000 4.706356 4.858834 1.029415 2.081874 4.913322 3.981650 4.928470 6.206336 5.979247 2.104098 6.198645 7.254328 2.529923 7.259208 6.289237 7.177800 2.602950 3.385395 7.677957 8.413943 8.645234 4.005784 4.547217 4.807729 4.226196 6.533711 6.529332 8.239698 2.296999 3.836025 8.244422 5.629191 7.253105 2.382881 3.733370 0.000000 4.599045 5.812561 7.132213 6.380351 8.212280 6.925995 9.431158 8.430613 3.441168 6.818714 10.649391 9.770607 7.183433 10.810658 2.169399 3.929035 7.952989 5.653604 1.095845 3.439345 2.181290 8.084235 5.852549 7.135713 9.538998 7.667985 11.577059 10.107926 8.256966 4.759246 11.838932 2.500193 5.021642 8.878008 4.851393 8.127475 0.000000 4.634621 4.913247 8.532703 7.274546 6.876081 6.250991 8.209233 6.415189 3.434978 8.922593 9.006201 7.403929 7.311137 8.658449 3.919422 2.167087 10.302057 8.172027 3.437566 1.096066 2.179643 10.933470 8.969032 10.337539 8.753869 5.468704 10.041918 7.357621 8.330060 5.551446 9.482972 5.016664 2.518394 10.974149 7.129850 9.338092 4.347259 0.000000 5.340767 6.164568 8.762633 7.729980 8.465196 7.481834 9.789332 8.294733 3.931401 8.757881 10.799393 9.461837 8.181084 10.661277 3.444708 3.449459 10.024512 7.723704 2.183340 2.185189 1.095109 10.345850 8.152078 9.493428 10.136560 7.379033 11.806091 9.552508 9.270850 5.938795 11.580562 4.351392 4.363684 10.863897 6.770619 9.700944 2.517223 2.515295 0.000000 7.907127 8.685492 4.598544 5.835391 9.451546 8.257220 9.585351 10.677852 8.670359 3.440990 10.874981 11.846958 6.921922 11.944716 8.175018 10.085965 2.167724 3.926232 9.214793 10.932694 10.554521 1.095660 3.436486 2.181120 8.822361 10.788217 11.140537 12.783066 6.974862 6.865200 12.940405 7.117161 10.586226 2.495482 5.018817 4.698411 9.089758 12.011126 11.389260 0.000000 5.611222 6.814651 4.634937 4.954615 8.523126 7.060467 9.149210 9.498171 5.761202 3.435637 10.560627 10.860493 6.276562 11.351431 4.836833 7.089814 3.917330 2.166520 5.533426 7.567877 6.900834 3.435259 1.095928 2.178676 8.660857 9.273722 11.133181 11.638384 6.976094 4.782603 12.439673 3.818888 7.866434 5.015017 2.501771 5.508667 5.223723 8.643952 7.584023 4.345644 0.000000 7.581634 8.647254 5.343464 6.201835 9.975521 8.591676 10.374119 11.090236 7.971777 3.934717 11.758441 12.391689 7.496215 12.705906 7.139785 9.361530 3.445235 3.449806 7.900783 9.939512 9.296145 2.183786 2.184193 1.094676 9.721909 11.003476 12.179575 13.251373 7.898311 6.616580 13.766514 6.060838 10.064679 4.350408 4.354643 5.884498 7.543884 11.029532 9.978992 2.518166 2.515360 0.000000 C20H18N4 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 0 296.2407999999998 AuxInfo=1/0/N:14,24,21,11,12,22,23,19,20,7,8,17,18,15,16,13,5,10,9,6,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.2/rA:42NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s5;s5;s5;s1;s3;s7;s8;s4s6;s11s12;s9;s9;s10;s10;s15;s16;s19s20;s17;s18;s22s23;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s18;s3;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2391025 0.1453683 0.0912633 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= 16290 NPrTT= 83994 LenC2= 13351 LenP2D= 41216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -990.215413547417 -990.211607531220 0.003806016197 -990.415134754057 -0.203527222837 -989.843839124374 0.571295629683 -990.503799959053 -0.659960834679 -990.534524232516 -0.030724273463 -990.554175199814 -0.019650967298 -990.557335272867 -0.003160073053 -990.557828527257 -0.000493254390 -990.557875611575 -0.000047084318 -990.557885735103 -0.000010123528 -990.558011781056 -0.000126045953 -990.558011868277 -0.000000087222 -990.558012099336 -0.000000231059 -990.558012143423 -0.000000044086 -990.558012191231 -0.000000047808 -990.558012195452 -0.000000004221 -990.558012195603 -0.000000000151 -990.558012195677 -0.000000000075 -990.558012196 19 9.855095622578e+02 -5.835350757151e+03 2.092532233314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272017. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.72D+03 3.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.68D+02 3.79D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.32D+00 9.91D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.34D-04 1.66D-03. 96 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.09D-07 2.57D-05. 18 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.12D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.34D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 620 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.365 -6.346 392.115 -0.299 1.595 104.008 816.660 1.726 849.473 -1.284 4.951 168.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4249.300S 2018-04-15T22:51:54.000+02:00 -14.07366 -14.05771 -14.05133 -14.03310 -9.96330 -9.94890 -9.94649 -9.94291 -9.91717 -9.91667 -9.91552 -9.91422 -9.91139 -9.90720 -9.90565 -9.90529 -9.90522 -9.90484 -9.90339 -9.90292 -9.90249 -9.89893 -9.89782 -9.89745 -0.95766 -0.93805 -0.81537 -0.79608 -0.77332 -0.76264 -0.74548 -0.69220 -0.68553 -0.67415 -0.67314 -0.67027 -0.64931 -0.61982 -0.58309 -0.56648 -0.56123 -0.54893 -0.53795 -0.53291 -0.51757 -0.50448 -0.49617 -0.47968 -0.45895 -0.44755 -0.43486 -0.43383 -0.40894 -0.40485 -0.40030 -0.39715 -0.39252 -0.38732 -0.38605 -0.38341 -0.37569 -0.37231 -0.37002 -0.36792 -0.33669 -0.32634 -0.32552 -0.31740 -0.31284 -0.31180 -0.30535 -0.30095 -0.29627 -0.27846 -0.27612 -0.25043 -0.23444 -0.22455 -0.22349 -0.22157 -0.21767 -0.19695 -0.16367 -0.09453 -0.04801 -0.04435 -0.03453 -0.03398 -0.02370 -0.01420 0.03215 0.03833 0.06568 0.07681 0.09041 0.09561 0.10108 0.10634 0.10836 0.11248 0.12199 0.12761 0.13256 0.13423 0.13854 0.14258 0.14552 0.14895 0.15009 0.15909 0.16885 0.17910 0.18849 0.19200 0.20101 0.20534 0.20660 0.21374 0.21868 0.21976 0.22463 0.23588 0.24123 0.24701 0.25433 0.26186 0.26801 0.27156 0.27485 0.28075 0.28440 0.28662 0.29369 0.29858 0.30699 0.30967 0.32099 0.32527 0.32965 0.33656 0.33700 0.33918 0.34227 0.34896 0.35030 0.35800 0.36047 0.36233 0.36697 0.37096 0.37410 0.37641 0.38134 0.38481 0.38884 0.39077 0.39324 0.39758 0.40006 0.40515 0.40684 0.40984 0.41208 0.41492 0.41797 0.41884 0.42869 0.43111 0.43751 0.44025 0.44335 0.45311 0.45707 0.46244 0.46982 0.47941 0.48319 0.48571 0.48947 0.49337 0.51989 0.54202 0.54915 0.56236 0.57256 0.58894 0.59197 0.59667 0.60711 0.61482 0.61847 0.62844 0.63206 0.63447 0.63880 0.64851 0.65352 0.66011 0.66683 0.67167 0.68486 0.69884 0.70276 0.71926 0.73577 0.78153 0.80376 0.84290 0.85341 0.89307 0.90136 0.90938 0.91515 0.92556 0.93387 0.93585 0.94176 0.95149 0.96088 0.97081 0.98119 0.99688 1.00104 1.00570 1.02681 1.03866 1.05248 1.05862 1.09173 1.11209 1.12576 1.13418 1.13880 1.16688 1.17649 1.18665 1.19304 1.20662 1.23077 1.26185 1.27513 1.29887 1.30432 1.32722 1.36064 1.43131 1.47315 1.48442 1.48460 1.49318 1.52433 1.58356 22.26751 22.27871 22.29575 22.50033 22.53340 22.54773 22.55021 22.55877 22.56161 22.58556 22.62633 22.63107 22.63881 22.66443 22.68131 22.68535 22.70685 22.76510 22.77676 22.78302 31.45305 31.49526 31.53445 31.57656 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 N N N N 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 -0.436490 -0.054715 -0.448928 -0.079293 0.340870 0.021872 -0.379660 -0.369750 0.440422 0.486155 -0.235731 -0.228591 -0.307423 -0.243808 -0.402575 -0.365006 -0.421373 -0.348622 -0.196129 -0.191248 -0.262193 -0.190484 -0.196235 -0.266785 0.220345 0.260442 0.223177 0.225153 0.218948 0.369252 0.227907 0.222948 0.271619 0.218995 0.237871 0.281512 0.222784 0.223687 0.227225 0.226005 0.227248 0.230600 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.067238 -0.054715 -0.167415 -0.079293 0.340870 0.021872 -0.159315 -0.109307 0.440422 0.486155 -0.012554 -0.003438 -0.088474 -0.015901 -0.179627 -0.093387 -0.202378 -0.110751 0.026656 0.032439 -0.034968 0.035521 0.031013 -0.036185 0.00000 -6.80463587e-01 -1.07676323e+00 -2.04283095e-01 4.42365069e+02 -6.34557471e+00 3.92115264e+02 -2.99350262e-01 1.59538630e+00 1.04008395e+02 -5.8826 -0.0006 -0.0001 0.0000 2.4566 4.0831 27.5364 33.6858 36.6156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4911 33.6739 36.6026 43.1270 46.4527 58.2836 78.3340 118.2227 124.0524 182.1631 208.8207 223.7341 234.2299 255.0494 265.3076 277.1231 335.7108 349.5607 405.3147 407.2599 407.9766 422.5526 474.6461 498.9072 504.7551 516.2177 524.4354 549.2245 607.8872 612.7184 614.8134 615.3971 632.9322 642.7983 667.3606 692.4558 693.7198 699.8202 758.7608 763.4620 771.6166 811.4489 823.9275 830.2853 840.4643 848.9984 864.7948 889.6330 891.0982 905.6700 920.1049 944.4934 962.8909 968.4447 975.2151 981.0013 982.3466 985.0353 987.8931 989.9185 994.6461 1011.1988 1020.1007 1020.7590 1037.4355 1078.5173 1082.1020 1085.5202 1133.6479 1168.5854 1171.2630 1171.6726 1175.4515 1180.6969 1185.8702 1193.4172 1266.9193 1280.5519 1290.3379 1309.5691 1316.0904 1320.7446 1353.6791 1378.6300 1386.6387 1395.5582 1425.8388 1440.6147 1443.1997 1461.5136 1482.2949 1483.8475 1487.0962 1519.1678 1527.9765 1556.0856 1583.8189 1595.7890 1601.4415 1611.0805 1611.5351 1616.3824 3021.5158 3114.5813 3117.5158 3119.9644 3123.8345 3128.6604 3130.3399 3133.0328 3141.6370 3142.5812 3144.4838 3156.6176 3163.3312 3165.4259 3168.4958 3178.5457 3181.5063 3412.2484 4.3208 5.3214 4.0089 3.8445 4.3519 5.0905 5.4367 5.2434 4.9166 5.0791 4.9337 3.8508 5.0830 4.9511 4.9541 4.5708 4.7471 5.5681 2.9126 2.9025 2.9144 5.9125 4.3080 4.3636 3.3871 3.0528 4.9321 1.2693 6.0129 6.4480 6.4769 6.2213 5.0412 5.8624 6.5179 1.8864 1.8827 1.7471 1.7530 1.7471 1.9127 5.4261 1.2612 1.2478 4.1851 1.2761 1.2236 1.4767 1.4460 1.4486 1.4605 5.3303 1.3784 1.3677 1.4124 4.0291 4.5139 1.5438 4.8240 1.3554 1.3267 3.7516 2.2278 2.1454 2.0660 1.7304 1.6034 1.5593 4.0357 1.0748 1.0533 1.0546 1.1470 1.1441 1.9898 1.4137 2.7185 2.1036 1.8610 1.6910 1.3793 1.4465 1.7961 7.1417 7.3318 5.3167 2.8634 2.3072 2.4425 3.3417 2.2045 2.4602 2.7095 2.1070 4.9194 1.9732 6.0644 4.8492 3.9235 6.1388 5.9086 6.1753 1.0879 1.0880 1.0870 1.0847 1.0822 1.0874 1.0870 1.0866 1.0933 1.0935 1.0931 1.0961 1.0986 1.0969 1.0994 1.0970 1.0957 1.0751 0.0019 0.0036 0.0032 0.0042 0.0055 0.0102 0.0197 0.0432 0.0446 0.0993 0.1268 0.1136 0.1643 0.1898 0.2055 0.2068 0.3152 0.4009 0.2819 0.2836 0.2858 0.6220 0.5718 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