Gaussian 09 GINC-KIMIK2065 CBGUSER 000135464 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 1 1 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18411.inp" -scrdir="/scratch/" chk=000135464.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000135464 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 14 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 20 21 21 21 5 11 22 12 18 21 19 38 39 5 6 8 7 9 13 10 16 11 14 10 12 15 17 23 24 25 26 19 27 18 28 29 30 31 20 32 33 20 34 35 36 37 1.3752 1.3747 1.0101 1.339 1.3372 1.4605 1.4127 1.0113 1.0114 1.3926 1.4105 1.4312 1.4002 1.4073 1.5013 1.4056 1.4972 1.3949 1.4107 1.4105 1.3957 1.4001 1.3995 1.0796 1.0913 1.0915 1.0941 1.3995 1.084 1.3874 1.0856 1.0934 1.0954 1.0953 1.3975 1.0849 1.0834 1.3927 1.0879 1.0939 1.0934 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 12 18 19 19 38 5 5 6 1 1 4 4 4 9 5 5 10 4 4 11 6 6 10 7 7 9 1 1 8 2 2 9 6 6 6 24 24 25 8 8 19 10 10 18 7 7 7 29 29 30 11 11 20 2 2 15 3 3 14 17 17 19 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 22 22 18 21 21 38 39 39 6 8 8 4 7 7 9 13 13 10 16 16 11 14 14 10 12 12 9 15 15 8 17 17 9 23 23 24 25 26 25 26 26 19 27 27 18 28 28 29 30 31 30 31 31 20 32 32 15 33 33 14 20 20 19 34 34 35 36 37 36 37 37 110.8256 125.2357 123.9387 122.4913 118.8177 118.691 120.0376 120.0012 119.9611 118.542 107.4104 134.0476 107.2381 129.9363 122.8256 119.8837 120.416 119.7003 118.3163 120.0945 121.5892 107.3527 134.0914 118.5559 120.3386 121.2223 118.4391 120.0937 120.915 118.9913 107.1733 130.0674 122.7593 120.4831 113.9273 125.5655 114.6194 110.6737 110.3129 102.3735 109.0062 109.5321 119.3545 121.9275 118.7025 119.4665 122.6843 117.8491 113.092 110.4122 110.412 106.7011 106.7025 109.3562 117.6163 121.4292 120.9545 120.1289 117.8478 122.0227 119.5613 119.7086 120.7302 120.9838 118.6901 120.3261 108.7615 107.7094 110.5172 110.7588 108.8896 110.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 5 5 22 22 18 18 21 21 12 12 21 21 12 12 12 18 18 18 38 38 39 39 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 13 13 4 4 4 9 9 9 5 5 16 16 5 5 5 10 10 10 4 4 14 14 4 4 11 11 6 6 12 12 6 6 10 10 7 7 9 9 1 1 8 8 8 8 27 27 10 10 28 28 11 11 32 32 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 5 5 5 5 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 21 21 19 19 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 4 7 4 7 8 17 8 17 9 23 9 23 15 33 15 33 35 36 37 35 36 37 14 20 14 20 1 7 1 7 9 13 9 13 11 14 11 14 10 16 10 16 10 12 10 12 24 25 26 24 25 26 9 15 9 15 29 30 31 29 30 31 1 17 1 17 19 27 19 27 7 15 7 15 2 23 2 23 18 28 18 28 20 32 20 32 3 20 3 20 2 33 2 33 19 34 19 34 17 34 17 34 -0.0013 179.9865 -179.9964 -0.0086 -0.003 -179.9972 179.9921 -0.002 0.0057 178.3177 179.9777 -1.7104 -0.0054 -179.729 -179.9773 0.299 -44.6302 75.4632 -164.1146 135.3428 -104.5638 15.8584 0.055 -179.9446 179.9708 -0.0288 179.9937 0.0048 0.005 -179.9839 -0.0047 179.9872 179.9803 -0.0277 -0.0068 179.9827 -179.9931 -0.0036 -179.9909 0.0449 -0.0047 -179.9689 0.0048 -179.9956 -179.9873 0.0124 -153.0182 -37.8771 83.5037 26.9738 142.1149 -96.5044 0.0046 -179.9861 179.9681 -0.0225 -0.0163 119.4565 -119.4909 -179.9793 -60.5065 60.5462 0.006 -179.9993 -179.9854 0.0093 -179.9929 -1.4439 -0.0043 178.5447 -0.0047 179.9861 179.9956 -0.0136 -179.9957 1.9012 0.0039 -178.0992 -179.9953 -0.0753 0.014 179.934 179.9933 -0.0052 -0.0001 -179.9986 179.9907 -0.0097 1.3947 -178.6057 -0.0047 179.7071 -179.9286 -0.2168 -0.0142 -179.9986 179.9842 -0.0002 -179.9811 0.0031 0.0194 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11590 LenP2D= 37378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.19D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00046 0.00799 0.01345 0.01483 0.01524 0.01557 0.01576 0.01634 0.01861 0.01936 0.01946 0.02001 0.02023 0.02032 0.02041 0.02057 0.02062 0.02082 0.02091 0.02106 0.02110 0.02144 0.02157 0.02198 0.02239 0.02297 0.02346 0.02399 0.02778 0.06642 0.07052 0.07098 0.07192 0.07524 0.07626 0.14717 0.15448 0.15926 0.15955 0.15998 0.16000 0.16000 0.16000 0.16003 0.16006 0.16007 0.16021 0.16039 0.16061 0.16182 0.16312 0.16318 0.16748 0.22067 0.22285 0.22955 0.23222 0.23576 0.24297 0.24392 0.24855 0.24934 0.25002 0.25132 0.25202 0.25377 0.26915 0.30326 0.32688 0.32955 0.34201 0.34225 0.34388 0.34417 0.34462 0.34506 0.34650 0.35005 0.35081 0.35299 0.35322 0.35511 0.35637 0.35729 0.36183 0.37283 0.37617 0.38319 0.40994 0.41560 0.42101 0.42439 0.43128 0.43628 0.44305 0.44690 0.45266 0.45516 0.45736 0.45755 0.45917 0.45966 0.46266 0.46410 0.47041 0.48913 0.51216 0.52910 0.55815 0.58276 RFO step: Lambda=-1.24599514D-09. 1 2 0.00014880 0.00000002 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.61004 2.67445 1.92435 2.58133 2.64342 2.81169 2.62799 1.92018 1.92055 2.77017 2.65007 2.77386 2.66552 2.73916 2.86300 2.68215 2.86694 2.70871 2.67288 2.78730 2.66889 2.72171 2.65619 2.05991 2.07814 2.08924 2.08950 2.69403 2.06540 2.60644 2.06352 2.08256 2.08917 2.08930 2.65677 2.06843 2.06173 2.71053 2.07072 2.07819 2.08335 2.08332 1.92577 2.18805 2.16936 2.09972 2.11482 2.06864 2.11828 2.11049 2.05442 2.10622 1.86239 2.31458 1.88281 2.23875 2.16163 2.04013 2.08966 2.15340 2.02271 2.13060 2.12988 1.85801 2.34266 2.08251 2.11507 2.11489 2.05322 2.12062 2.12255 2.04001 1.89580 2.25545 2.13194 2.14692 2.01330 2.12296 1.99813 1.92589 1.92728 1.86799 1.86884 1.87016 2.08395 2.12230 2.07694 2.12885 2.09623 2.05810 1.96199 1.94897 1.94897 1.86040 1.86097 1.87695 2.05922 2.12649 2.09748 2.09764 2.03103 2.15452 2.10644 2.08958 2.08716 2.12159 2.08359 2.07800 1.91640 1.91728 1.91711 1.90128 1.90119 1.91040 -0.00035 -3.14152 3.14116 -0.00001 -0.00009 -3.14123 3.14159 0.00044 0.00003 3.14104 -3.14126 -0.00025 -0.00024 3.14152 3.14106 -0.00037 -0.00268 2.08789 -2.09303 3.13921 -1.05341 1.04886 0.00054 -3.14117 -3.14122 0.00025 -3.14009 0.00110 0.00064 -3.14135 -0.00250 3.13857 3.14021 -0.00191 -0.00069 3.14007 3.13991 -0.00252 -3.14110 -0.00014 0.00098 -3.14124 0.00195 -3.13898 -3.13909 0.00315 -3.12783 -1.01947 1.04484 0.01320 2.12157 -2.09732 -0.00152 3.14005 3.14070 -0.00091 0.00821 2.09829 -2.08261 -3.13406 -1.04397 1.05831 0.00049 -3.14152 -3.14042 0.00076 -3.14151 -0.00085 -0.00083 3.13983 0.00009 -3.14148 3.14105 -0.00052 3.14132 0.00034 0.00036 -3.14062 -3.14123 -0.00007 0.00034 3.14150 3.14096 -0.00056 -0.00013 3.14153 -3.14140 0.00031 0.00110 -3.14037 0.00004 3.14146 -3.14113 0.00029 -0.00042 3.14150 3.14111 -0.00016 -3.14115 0.00013 0.00033 -3.14159 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00013 0.00012 0.00002 0.00000 -0.00012 -0.00015 -0.00004 0.00001 0.00000 0.00005 0.00006 0.00008 0.00002 0.00005 -0.00010 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00012 0.00004 0.00012 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00011 -0.00015 -0.00020 -0.00046 -0.00043 -0.00036 -0.00037 -0.00034 -0.00027 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00006 -0.00005 -0.00008 -0.00007 -0.00007 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00004 0.00006 0.00009 0.00010 0.00000 -0.00005 -0.00005 -0.00009 -0.00007 -0.00006 -0.00008 -0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 2.61003 2.67445 1.92435 2.58134 2.64344 2.81168 2.62799 1.92018 1.92055 2.77018 2.65006 2.77386 2.66552 2.73916 2.86300 2.68215 2.86694 2.70869 2.67288 2.78727 2.66889 2.72172 2.65619 2.05991 2.07815 2.08923 2.08951 2.69403 2.06540 2.60643 2.06352 2.08256 2.08917 2.08930 2.65677 2.06843 2.06173 2.71053 2.07072 2.07818 2.08335 2.08332 1.92578 2.18805 2.16936 2.09971 2.11482 2.06865 2.11828 2.11049 2.05442 2.10621 1.86238 2.31459 1.88280 2.23876 2.16162 2.04012 2.08971 2.15335 2.02270 2.13060 2.12988 1.85801 2.34265 2.08252 2.11508 2.11488 2.05323 2.12062 2.12255 2.04001 1.89580 2.25545 2.13193 2.14692 2.01331 2.12295 1.99808 1.92595 1.92728 1.86801 1.86879 1.87018 2.08395 2.12228 2.07695 2.12886 2.09622 2.05811 1.96199 1.94897 1.94896 1.86040 1.86097 1.87696 2.05922 2.12649 2.09748 2.09764 2.03101 2.15454 2.10645 2.08958 2.08716 2.12159 2.08359 2.07800 1.91640 1.91730 1.91711 1.90128 1.90118 1.91039 -0.00037 -3.14155 3.14129 0.00011 -0.00006 -3.14123 3.14146 0.00030 -0.00001 3.14105 -3.14126 -0.00020 -0.00018 -3.14158 3.14108 -0.00032 -0.00278 2.08779 -2.09312 3.13915 -1.05346 1.04881 0.00049 -3.14123 -3.14122 0.00025 -3.14009 0.00112 0.00065 -3.14133 -0.00246 3.13869 3.14024 -0.00178 -0.00068 3.14009 3.13991 -0.00250 -3.14112 -0.00018 0.00094 -3.14130 0.00189 -3.13909 -3.13925 0.00296 -3.12829 -1.01990 1.04447 0.01283 2.12123 -2.09758 -0.00151 3.14004 3.14073 -0.00090 0.00815 2.09824 -2.08267 -3.13414 -1.04405 1.05824 0.00047 -3.14152 -3.14045 0.00075 -3.14150 -0.00081 -0.00081 3.13988 0.00013 -3.14142 3.14113 -0.00042 3.14131 0.00029 0.00031 -3.14071 -3.14130 -0.00013 0.00025 3.14142 3.14096 -0.00055 -0.00015 3.14152 -3.14142 0.00030 0.00106 -3.14041 0.00005 3.14144 -3.14113 0.00026 -0.00039 3.14151 3.14113 -0.00016 -3.14115 0.00014 0.00032 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001370 0.000149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395264e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 20 21 21 21 5 11 22 12 18 21 19 38 39 5 6 8 7 9 13 10 16 11 14 10 12 15 17 23 24 25 26 19 27 18 28 29 30 31 20 32 33 20 34 35 36 37 1.3812 1.4153 1.0183 1.366 1.3988 1.4879 1.3907 1.0161 1.0163 1.4659 1.4024 1.4679 1.4105 1.4495 1.515 1.4193 1.5171 1.4334 1.4144 1.475 1.4123 1.4403 1.4056 1.0901 1.0997 1.1056 1.1057 1.4256 1.093 1.3793 1.092 1.102 1.1055 1.1056 1.4059 1.0946 1.091 1.4343 1.0958 1.0997 1.1025 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 12 12 18 19 19 38 5 5 6 1 1 4 4 4 9 5 5 10 4 4 11 6 6 10 7 7 9 1 1 8 2 2 9 6 6 6 24 24 25 8 8 19 10 10 18 7 7 7 29 29 30 11 11 20 2 2 15 3 3 14 17 17 19 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 22 22 18 21 21 38 39 39 6 8 8 4 7 7 9 13 13 10 16 16 11 14 14 10 12 12 9 15 15 8 17 17 9 23 23 24 25 26 25 26 26 19 27 27 18 28 28 29 30 31 30 31 31 20 32 32 15 33 33 14 20 20 19 34 34 35 36 37 36 37 37 110.3388 125.3661 124.2951 120.3051 121.1703 118.5246 121.3686 120.922 117.7094 120.6773 106.7069 132.6158 107.8768 128.2712 123.852 116.8906 119.7288 123.3806 115.8925 122.0745 122.033 106.4561 134.2247 119.3192 121.1849 121.1745 117.6406 121.5026 121.6133 116.8841 108.6214 129.2277 122.1509 123.0097 115.3538 121.6365 114.4847 110.3451 110.4248 107.0279 107.0765 107.1521 119.4015 121.5987 118.9998 121.9744 120.1052 117.9205 112.4139 111.6676 111.6677 106.5931 106.626 107.5415 117.9847 121.8389 120.1765 120.1861 116.3692 123.4447 120.6904 119.7239 119.5857 121.558 119.3811 119.0609 109.8014 109.8523 109.8424 108.9353 108.9299 109.4579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 5 5 22 22 18 18 21 21 12 12 21 21 12 12 12 18 18 18 38 38 39 39 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 13 13 4 4 4 9 9 9 5 5 16 16 5 5 5 10 10 10 4 4 14 14 4 4 11 11 6 6 12 12 6 6 10 10 7 7 9 9 1 1 8 8 8 8 27 27 10 10 28 28 11 11 32 32 3 3 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 5 5 5 5 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 21 21 19 19 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 4 7 4 7 8 17 8 17 9 23 9 23 15 33 15 33 35 36 37 35 36 37 14 20 14 20 1 7 1 7 9 13 9 13 11 14 11 14 10 16 10 16 10 12 10 12 24 25 26 24 25 26 9 15 9 15 29 30 31 29 30 31 1 17 1 17 19 27 19 27 7 15 7 15 2 23 2 23 18 28 18 28 20 32 20 32 3 20 3 20 2 33 2 33 19 34 19 34 17 34 17 -0.0202 -179.996 179.975 -0.0007 -0.005 -179.9792 179.9996 0.0255 0.0016 179.9684 -179.9811 -0.0143 -0.0137 -180.0042 179.9694 -0.0211 -0.1537 119.6271 -119.9216 179.8633 -60.3559 60.0954 0.031 -179.9759 -179.9785 0.0146 -179.9142 0.0629 0.0369 -179.986 -0.143 179.827 179.9206 -0.1093 -0.0393 179.913 179.9035 -0.1441 -179.9715 -0.0079 0.0563 -179.98 0.112 -179.8504 -179.8569 0.1808 -179.2115 -58.4111 59.8647 0.7566 121.557 -120.1673 -0.0873 179.9114 179.9491 -0.0523 0.4704 120.2233 -119.3249 -179.5682 -59.8153 60.6365 0.0279 -179.9957 -179.9329 0.0435 -179.9954 -0.0487 -0.0478 179.8989 0.0052 -179.9936 179.9688 -0.0299 179.9842 0.0195 0.0206 -179.9442 -179.9795 -0.0041 0.0192 179.9946 179.9638 -0.0323 -0.0073 179.9966 -179.9888 0.018 0.0631 -179.93 0.0026 179.9923 -179.9733 0.0164 -0.0239 179.9945 179.9723 -0.0094 -179.9745 0.0072 0.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345299 0.000000 5.530590 9.392602 0.000000 2.228302 4.813130 5.037131 0.000000 1.375167 4.971286 5.975476 1.392568 0.000000 3.554698 3.663715 5.770721 1.410489 2.409508 0.000000 2.514664 4.153702 7.338464 2.452263 1.400153 2.826195 0.000000 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0.72048 0.74360 0.95191 0.87831 0.94106 0.22933 0.14689 0.24355 1.17423 0.81397 0.74031 0.57569 0.91093 0.93819 0.81079 0.10480 0.22592 0.25274 1.17430 0.81391 0.75182 0.57795 0.92837 0.96811 0.74992 -0.03757 0.16154 0.22466 1.17411 0.81427 0.72111 0.73472 0.94466 0.87787 0.94241 0.26927 0.13736 0.21746 1.17429 0.81410 0.74558 0.54276 0.90926 0.95184 0.78651 0.03032 0.15763 0.23963 1.17426 0.81410 0.75920 0.47535 0.99056 0.83582 0.81195 0.16416 0.05172 0.21491 1.17438 0.81396 0.76587 0.30831 0.90753 0.88454 0.79077 -0.18509 -0.19093 0.17989 1.17429 0.81406 0.74750 0.57682 0.94713 0.91117 0.79006 0.15162 0.07942 0.23929 1.17420 0.81430 0.74083 0.71343 0.85037 0.88005 0.98786 0.11278 0.12407 0.20249 0.49443 0.18421 0.51812 0.19872 0.51802 0.25294 0.51457 0.22533 0.50878 0.22699 0.52118 0.24790 0.51432 0.20448 0.51793 0.25180 0.51010 0.23558 0.51016 0.23567 0.51698 0.23106 0.51503 0.20845 0.51569 0.23663 0.51111 0.22572 0.51021 0.21352 0.51079 0.23653 0.49628 0.19048 0.49487 0.18442 6.0722 -1.8861 -0.0869 6.3589 -22.4229 -79.4468 -126.8002 -6.4853 -0.0785 0.0798 53.8004 -3.2235 -50.5769 -6.4853 -0.0785 0.0798 78.1219 8.3374 -1.5935 -7.6565 -97.8872 0.6913 11.7041 2.0909 0.4872 0.0960 -4121.8388 -1669.0479 -152.1728 -31.5875 7.1198 11.3848 -3.5895 -4.0163 4.1595 -1060.6043 -1340.2388 -368.7823 0.0873 1.8395 -19.9926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430600 0.000000 5.604489 9.533019 0.000000 2.302078 4.872134 5.090480 0.000000 1.381173 5.050485 6.056961 1.465910 0.000000 3.625102 3.760444 5.804403 1.402358 2.492624 0.000000 2.512087 4.264602 7.438813 2.538133 1.410530 2.967334 0.000000 2.313672 6.300485 3.728757 1.467863 2.353862 2.628444 3.713598 0.000000 4.166441 2.441830 7.236686 2.430309 2.806043 1.449499 2.525453 3.865822 0.000000 3.728690 2.845323 7.936065 2.847536 2.398457 2.547685 1.419334 4.277953 1.474977 0.000000 1.415257 7.090143 4.206583 2.324064 2.295515 3.709961 3.670273 1.433387 4.674686 4.649709 0.000000 5.578735 1.365983 8.200681 3.737715 4.216473 2.493008 3.782245 5.102553 1.412317 2.470431 6.036119 0.000000 4.817014 4.379455 5.382616 2.523711 3.880318 1.515035 4.481967 3.156307 2.610153 3.958351 4.518113 3.014688 0.000000 3.643242 7.161212 2.447482 2.655447 3.757012 3.403946 5.086019 1.414427 4.813727 5.494168 2.457796 5.860189 3.287434 0.000000 4.992669 2.408181 9.369147 4.284822 3.743381 3.827515 2.496392 5.718092 2.484180 1.440268 6.031387 2.781657 5.093997 6.924254 0.000000 3.078212 5.222369 8.537387 3.932208 2.562022 4.484266 1.517119 4.894730 3.929256 2.569126 4.463811 5.038812 5.998613 6.306981 2.979586 0.000000 2.548472 8.488741 3.736979 3.673404 3.665352 5.021052 4.996788 2.484878 6.064418 6.043779 1.405597 7.408369 5.631588 2.874312 7.408700 5.600502 0.000000 6.188365 1.398838 10.064722 5.097734 4.863693 4.290569 3.762104 6.565502 2.841342 2.465892 7.093077 2.398133 5.261677 7.628416 1.379266 4.358526 8.494102 0.000000 4.214572 8.557597 1.390673 3.887103 4.723421 4.797395 6.121681 2.452109 6.177325 6.724580 2.816206 7.271554 4.692752 1.425619 8.164712 7.168920 2.478850 8.958407 0.000000 3.772119 9.125176 2.443229 4.262453 4.667216 5.443418 6.064566 2.828213 6.686202 6.936122 2.409733 7.927937 5.683886 2.471623 8.354216 6.849575 1.405904 9.319666 1.434349 0.000000 7.890500 1.487883 10.603281 6.207932 6.509354 4.977186 5.752048 7.588724 3.805363 4.332911 8.479833 2.486685 5.267298 8.314026 3.755472 6.665611 9.866395 2.481600 9.733558 10.414597 0.000000 1.018324 7.042377 6.332038 3.288194 2.138402 4.558735 2.857692 3.290123 4.923284 4.230663 2.159636 6.324212 5.811327 4.558700 5.327328 2.890816 2.888568 6.619423 4.948745 4.256948 8.524790 0.000000 6.216110 2.080706 8.052641 4.138047 4.910606 2.752167 4.702472 5.343495 2.190410 3.480530 6.458548 1.090058 2.676565 5.853681 3.869097 6.041436 7.770979 3.354507 7.278831 8.109451 2.618744 7.048612 0.000000 5.767221 3.910304 6.332979 3.468530 4.701380 2.210363 5.054674 4.244709 2.776280 4.244986 5.582040 2.622533 1.099704 4.356109 5.139945 6.555204 6.725202 5.013124 5.742472 6.775190 4.537300 6.734527 1.931397 0.000000 4.976826 5.121548 4.880792 2.822804 4.213036 2.163869 4.965181 3.115089 3.335606 4.587820 4.493104 3.784930 1.105576 2.983023 5.764802 6.451918 5.470656 5.980977 4.302766 5.374629 5.976071 5.976998 3.420786 1.773052 0.000000 4.991523 5.105252 4.900704 2.833831 4.222685 2.164985 4.969222 3.133880 3.328774 4.584827 4.511994 3.769514 1.105718 3.003705 5.757713 6.456836 5.491777 5.968510 4.324345 5.396912 5.955763 5.991559 3.400729 1.773723 1.779308 0.000000 4.508023 6.934667 2.676074 3.013330 4.346715 3.304557 5.550320 2.194356 4.752981 5.692727 3.462103 5.582420 2.706814 1.092965 7.072155 6.900290 3.967034 7.591544 2.176641 3.456808 7.945969 5.476882 5.379501 3.673587 2.310432 2.327455 0.000000 5.215819 3.384490 10.040839 4.966266 4.137324 4.735493 2.744708 6.326724 3.486751 2.201020 6.414710 3.872860 6.085395 7.619924 1.091968 2.621677 7.734314 2.122553 8.774391 8.803775 4.603983 5.344304 4.959143 6.201476 6.721077 6.715748 7.882793 0.000000 2.668048 6.248268 8.271996 4.157484 2.692147 4.997451 2.188869 4.817550 4.714289 3.489153 4.077578 5.939041 6.478745 6.217311 4.067431 1.102044 5.018688 5.446391 6.882433 6.355812 7.710296 2.148072 6.886958 7.167726 6.838152 6.848723 6.955341 3.710675 0.000000 3.840547 5.273444 9.226510 4.584019 3.297346 5.004684 2.182296 5.593389 4.299708 2.903900 5.198649 5.262837 6.497982 6.987926 2.976040 1.105542 6.317029 4.284254 7.869152 7.560610 6.651688 3.621593 6.295017 6.970198 6.867867 7.097427 7.543218 2.427013 1.769910 0.000000 3.831572 5.281934 9.217685 4.580447 3.292328 5.005345 2.182351 5.586765 4.303740 2.909227 5.189595 5.268890 6.499545 6.980874 2.986079 1.105611 6.306398 4.294547 7.860324 7.550324 6.660572 3.611072 6.300172 6.977420 7.094116 6.869236 7.537227 2.438982 1.770345 1.783646 0.000000 2.882838 9.190058 4.614596 4.510712 4.194227 5.900142 5.391723 3.483356 6.811834 6.587953 2.190210 8.195410 6.638640 3.968843 7.875412 5.711725 1.094567 9.053576 3.468271 2.172947 10.611092 2.830242 8.647746 7.722228 6.505225 6.526082 5.061485 8.061673 4.950397 6.401686 6.390028 0.000000 7.153944 2.121973 11.155727 6.177139 5.864332 5.378451 4.672760 7.643997 3.930030 3.474382 8.123472 3.357180 6.303656 8.718953 2.179769 5.028427 9.518071 1.091019 10.045140 10.381249 2.614813 7.506374 4.200108 5.975634 7.018654 7.005003 8.676597 2.492467 6.130443 4.821571 4.832973 10.033378 0.000000 4.694702 10.220598 2.667863 5.355747 5.695036 6.536155 7.075790 3.923908 7.781146 8.001016 3.405689 9.022493 6.723292 3.458430 9.409730 7.761516 2.165396 10.400057 2.187461 1.095778 11.509175 5.035107 9.188827 7.805779 6.367603 6.390160 4.352396 9.820357 7.176241 8.463493 8.452471 2.493726 11.456673 0.000000 8.149469 2.128804 10.254530 6.245349 6.784321 4.906182 6.231264 7.528827 3.983072 4.832821 8.565036 2.570939 4.872247 8.079457 4.535711 7.311426 9.914171 3.393735 9.504488 10.318778 1.099728 8.879208 2.225843 3.984239 5.542012 5.520429 7.578467 5.481994 8.305881 7.372309 7.380748 10.740086 3.684547 11.402684 0.000000 8.407799 2.131507 11.258265 6.819549 7.038069 5.635512 6.203247 8.209280 4.431786 4.812438 9.052535 3.200125 5.966469 8.964281 4.082003 7.003305 10.440508 2.779810 10.374469 11.024363 1.102462 8.995546 3.375876 5.252967 6.781959 6.520742 8.616524 4.807525 8.064984 7.046610 6.824232 11.154709 2.649818 12.116469 1.792116 0.000000 8.409771 2.131372 11.263443 6.822192 7.039794 5.637642 6.203676 8.212682 4.433066 4.812682 9.055406 3.201693 5.968333 8.968692 4.080841 7.002736 10.443733 2.777841 10.379022 11.028335 1.102447 8.997044 3.378778 5.249435 6.545433 6.765581 8.621672 4.805841 8.063051 6.814807 7.055396 11.157582 2.646162 12.120575 1.792044 1.800153 0.000000 6.171797 9.391698 1.016115 5.285185 6.425843 5.764617 7.755124 4.074413 7.214107 8.080047 4.827067 8.033637 5.085951 2.671382 9.486856 8.967388 4.576782 10.054729 2.106561 3.374422 10.353225 6.985497 7.753625 5.929983 4.540345 4.557795 2.467127 10.243242 8.813632 9.638155 9.630344 5.522475 11.141222 3.682419 9.907579 11.018820 11.024292 0.000000 6.210808 10.510622 1.016311 5.966998 6.818272 6.766045 8.220485 4.550641 8.185431 8.812389 4.795558 9.187243 6.395017 3.372438 10.251286 9.227437 4.050991 10.999265 2.102243 2.650591 11.603198 6.834455 9.062018 7.349284 5.882461 5.902653 3.689677 10.875876 8.866728 9.921894 9.912178 4.754256 12.089363 2.438541 11.267248 12.252855 12.258109 1.739469 0.000000 0.6871495 0.1776605 0.1415453 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= 237 238 239 239 239 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11525 LenP2D= 37006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.323383006074 -859.387644802681 -0.064261796606 -859.301399742104 0.086245060577 -858.766125341474 0.535274400629 -858.766016303946 0.000109037528 -857.039604816074 1.726411487872 -859.198898657564 -2.159293841490 -859.324527078946 -0.125628421382 -859.621600039200 -0.297072960254 -859.631793450282 -0.010193411082 -859.640469485394 -0.008676035112 -859.642554651263 -0.002085165869 -859.642799512388 -0.000244861125 -859.642815814844 -0.000016302456 -859.642823825536 -0.000008010692 -859.642824561462 -0.000000735926 -859.642824624247 -0.000000062785 -859.642824635610 -0.000000011363 -859.642824637395 -0.000000001785 -859.642824637523 -0.000000000127 -859.642824637549 -0.000000000027 -859.642824638 21 8.568791321928e+02 -5.144734938792e+03 1.845522674956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 2.38897455e+00 -7.42045832e-01 -3.41709571e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 7 7 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 0.016767858 0.034265685 0.000068199 0.010651933 -0.027347376 0.004531961 0.011843345 0.015194949 -0.000102515 0.022500499 -0.052286780 -0.000574648 0.012253649 0.037331794 -0.000769728 -0.027697357 -0.016698116 0.003061403 -0.009719265 0.014169031 0.000258962 -0.016139958 -0.038937314 0.000249703 -0.002665235 -0.024357394 -0.000064090 -0.014356724 0.034635466 -0.000084511 -0.020684775 0.007527842 0.000304967 -0.006676970 -0.005613353 -0.001985253 -0.004740995 -0.002188079 0.006841160 0.014212146 -0.002623852 -0.001369212 0.030455530 -0.001303306 -0.000497792 0.001169356 0.002330287 0.000078362 0.002115362 0.003147926 -0.000019232 0.004657184 0.054445603 -0.000342997 -0.017813580 -0.040707676 0.000415936 -0.010403746 0.026288212 0.000277480 0.005097028 -0.010095402 -0.001556283 0.000375736 0.007413783 0.000069823 -0.006309054 -0.006177319 0.000681270 0.008448349 -0.002425415 -0.001255107 -0.008993432 -0.000236922 -0.000351065 -0.003277638 -0.005595341 -0.005723229 0.002396806 -0.005440312 -0.000309793 -0.000552186 0.003468658 0.000078209 -0.004316197 0.002656733 -0.000000261 0.004792423 0.004934500 0.003446821 0.004828279 0.004957288 -0.003506407 -0.003065671 0.005759117 -0.000036318 0.004459035 0.000945778 0.000201551 -0.005215423 -0.000236214 -0.000068222 0.002333766 -0.005641573 0.001689217 0.005655372 -0.006039639 -0.003897618 0.003349038 0.000950768 0.000299424 -0.001671566 -0.004389261 -0.000003096 -0.004062923 -0.002082775 -0.000037072 0.054445603 0.013444382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.670291789021 -859.670298478148 -0.000006689126 -859.670299170380 -0.000000692232 -859.670251224002 0.000047946378 -859.670256785627 -0.000005561625 -859.670254177093 0.000002608534 -859.670256889254 -0.000002712161 -859.670257012487 -0.000000123233 -859.670257013001 -0.000000000514 -859.670257013016 -0.000000000015 -859.670257013059 -0.000000000043 -859.670257013 11 8.553437993359e+02 -5.092269478386e+03 1.820371048675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.216815 -14.157196 -14.097743 -10.093798 -10.078096 -10.069256 -10.068356 -10.056519 -10.051595 -10.049152 -10.049123 -10.044879 -10.043868 -10.038667 -10.034901 -10.020074 -10.009441 -10.008551 -10.008504 -10.003493 -10.002590 -1.054012 -1.016296 -0.933838 -0.914526 -0.872686 -0.859685 -0.845688 -0.829839 -0.798914 -0.780732 -0.769301 -0.761308 -0.731869 -0.721320 -0.698266 -0.684647 -0.658673 -0.639146 -0.619330 -0.610850 -0.588595 -0.581796 -0.566351 -0.560377 -0.556726 -0.551901 -0.542580 -0.539641 -0.512462 -0.508133 -0.496395 -0.489443 -0.487007 -0.485970 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0.458350 0.469521 0.474459 0.495464 0.506121 0.516647 0.517899 0.533015 0.540104 0.555154 0.559310 0.576019 0.596588 0.601582 0.643537 0.686826 0.700035 0.708556 0.724696 0.743169 0.748989 0.757557 0.777104 0.791546 0.812540 0.818641 0.839040 0.841550 0.857209 0.862804 0.876308 0.887717 0.908174 0.919017 0.934515 0.938378 0.941894 0.959130 0.964372 0.971482 0.985233 0.991510 0.995990 1.018392 1.047630 1.053778 1.073232 1.087858 1.096473 1.104353 1.117678 1.130132 1.161278 1.197962 1.205658 1.244402 1.248462 1.287548 1.308180 1.317992 1.368193 1.391239 1.422381 22.164266 22.333281 22.372490 22.408171 22.448694 22.460383 22.474325 22.506431 22.517115 22.525784 22.538528 22.568047 22.597367 22.608523 22.629974 22.679005 22.705996 22.732116 31.327196 31.397779 31.422297 22.045811 22.044370 22.046788 15.953289 15.954729 15.952654 15.956677 15.952943 15.953456 15.954372 15.957154 15.952866 15.953218 15.953797 15.951772 15.952320 15.954661 15.955484 15.954979 15.953713 15.955065 1.909989 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2.013098 2.412989 1.464543 2.265709 1.761621 1.455817 2.040580 1.840307 1.913610 1.465014 2.663510 2.321682 1.507729 2.301024 2.501606 2.116065 2.140665 2.231773 1.512581 1.506361 2.350489 2.565680 1.566634 2.112166 1.738641 2.460867 2.547888 1.594438 2.333369 2.495881 1.853207 2.172426 1.876129 2.747579 2.101545 3.149254 2.733881 1.674458 2.713924 2.276764 2.599629 2.296050 3.067487 2.170151 2.335519 2.534589 2.471819 2.859601 2.724104 2.656356 2.619674 2.687390 2.687668 2.824317 3.115188 2.911476 2.876378 2.820152 2.955962 2.824009 2.927632 2.662221 2.907977 2.681971 2.522417 2.658093 2.666260 2.859698 2.533871 2.776330 2.536860 2.772746 2.788329 2.724410 2.854834 2.788379 2.783709 2.660986 2.982485 3.002638 3.006244 2.913416 2.850323 3.191384 2.837543 2.851976 2.892037 3.312345 2.921147 3.491087 3.330664 3.948878 57.410289 57.404519 57.406584 57.393623 57.409455 57.414013 57.409854 57.405451 57.392664 57.397727 57.406968 57.403150 57.394013 57.396974 57.396334 57.401809 57.392443 57.386476 80.071282 80.071877 80.070727 8.553437993359D+02 PT10153.800S 2017-07-10T03:19:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N 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 -0.417603 -0.013239 -0.710008 0.026012 -0.094865 0.138415 0.246597 0.217066 0.271712 0.370735 0.178302 -0.361864 -0.843498 -0.547582 -0.313000 -0.833236 -0.351926 -0.292052 0.550775 -0.431365 -0.600375 0.321353 0.283155 0.229036 0.260102 0.264238 0.230920 0.281205 0.230271 0.254326 0.254165 0.251965 0.276520 0.247680 0.263171 0.276264 0.252681 0.313238 0.320711 1.00000 -10.06926 -10.06836 -10.05652 -10.05160 -10.04915 -10.04912 -10.04488 -10.04387 -10.03867 -10.03490 -10.02007 -10.00944 -10.00855 -10.00850 -10.00349 -10.00259 -1.05401 -1.01630 -0.93384 -0.91453 -0.87269 -0.85968 -0.84569 -0.82984 -0.79891 -0.78073 -0.76930 -0.76131 -0.73187 -0.72132 -0.69827 -0.68465 -0.65867 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0.55466 1.17430 0.81369 0.74687 0.51794 0.92067 0.89963 0.79961 -0.13553 -0.01204 0.22807 1.17435 0.81374 0.76110 0.36219 0.88906 0.89908 0.79532 -0.00555 0.13061 0.20036 1.17437 0.81376 0.75031 0.46580 0.90679 0.91587 0.75363 0.00753 -0.11135 0.19653 1.17428 0.81386 0.74299 0.42449 0.90296 0.90410 0.80387 -0.04229 -0.13712 0.21333 1.17427 0.81377 0.74489 0.46843 0.89831 0.91901 0.81478 -0.14152 -0.13279 0.22235 1.17429 0.81377 0.74587 0.48937 0.91618 0.90393 0.80196 -0.04422 -0.28825 0.22803 1.17433 0.81379 0.74960 0.49548 0.92050 0.90406 0.78295 -0.13166 -0.28579 0.21580 1.17429 0.81389 0.75628 0.32974 0.89590 0.85970 0.84644 -0.08355 0.00979 0.21285 1.17437 0.81391 0.76096 0.54688 0.84774 0.97993 0.76042 0.11551 0.18804 0.19842 1.17414 0.81427 0.71916 0.75691 0.94121 0.86808 0.93756 0.24766 0.14647 0.22769 1.17426 0.81401 0.73795 0.59796 0.89827 0.93150 0.81461 0.09379 0.21684 0.26516 1.17433 0.81394 0.75110 0.58011 0.91602 0.96249 0.75273 -0.03387 0.15480 0.23004 1.17415 0.81429 0.71966 0.74113 0.93851 0.86535 0.93871 0.26508 0.13726 0.22216 1.17432 0.81411 0.74596 0.55212 0.90646 0.94673 0.78130 0.03484 0.15118 0.24100 1.17435 0.81412 0.75950 0.49848 0.98364 0.80815 0.80992 0.13620 0.02127 0.22606 1.17442 0.81401 0.76528 0.32784 0.89888 0.88036 0.78004 -0.17285 -0.17712 0.18235 1.17434 0.81411 0.74684 0.58415 0.93787 0.89364 0.79020 0.14979 0.07666 0.24870 1.17425 0.81434 0.73935 0.71948 0.83902 0.87271 0.98216 0.10792 0.13573 0.20775 0.48915 0.18698 0.51463 0.21415 0.51549 0.25894 0.50544 0.23412 0.50529 0.23431 0.51703 0.24377 0.51184 0.21794 0.51397 0.26124 0.50569 0.23859 0.50560 0.23822 0.51253 0.23811 0.51098 0.21230 0.51250 0.24816 0.50910 0.24855 0.50632 0.22107 0.50633 0.22114 0.49338 0.18824 0.49217 0.18242 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 N N N 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 -0.447417 -0.069943 -0.699314 0.046796 -0.020255 0.126756 0.199535 0.218484 0.259071 0.360934 0.184674 -0.386177 -0.833168 -0.544346 -0.301688 -0.816309 -0.348012 -0.231706 0.526783 -0.416300 -0.592714 0.323868 0.271221 0.225576 0.260440 0.260397 0.239204 0.270224 0.224788 0.255725 0.256178 0.249362 0.276721 0.239334 0.242352 0.272612 0.272530 0.318376 0.325406 1.00000 2.06591776e+00 -7.73947893e-01 6.11336541e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2510 -1.9672 0.0016 5.6074 -18.2847 -77.0195 -128.2267 -4.2014 -0.0776 -0.5937 56.2256 -2.5092 -53.7164 -4.2014 -0.0776 -0.5937 66.5454 9.6221 0.3581 -11.5411 -110.2591 0.9326 10.9263 3.8211 0.0579 0.3303 -4063.4406 -1705.2353 -155.3812 -13.4401 -0.0374 13.0274 6.5022 4.0932 12.2640 -1057.9491 -1372.7456 -391.3133 -3.0250 0.1788 -17.6288 0 -859.670257 6.077E-9 3.322E-6 41.8023645,-1.8655226,-39.9368418,-3.1236045,-0.057706,-0.4413644 C01 [X(C18H18N3)] 1.9865509 -0.6802195 0.0024203 @ 0.000003598 0.000000099 0.000007861 0.000005914 -0.000010855 0.000002672 -0.000001839 0.000001956 0.000000031 0.000003170 -0.000001751 -0.000003694 -0.000003319 0.000003168 -0.000002465 -0.000003525 -0.000001979 0.000004872 0.000005905 0.000000829 0.000002415 -0.000003919 0.000006083 0.000001361 0.000004647 0.000007925 -0.000002458 -0.000006336 -0.000012114 -0.000000080 0.000002990 -0.000002660 -0.000001663 -0.000004784 -0.000002777 -0.000000592 -0.000003916 0.000006893 0.000003018 -0.000003053 0.000000641 -0.000001490 0.000004763 -0.000004089 -0.000000759 0.000001235 -0.000000428 0.000000375 -0.000000001 0.000002597 0.000000557 -0.000001717 0.000010959 0.000001996 0.000001086 0.000003473 0.000000096 0.000000345 0.000002756 -0.000000972 -0.000007266 -0.000001182 0.000000037 0.000001149 0.000000752 -0.000004214 -0.000002966 -0.000002034 0.000000739 0.000002208 -0.000001376 -0.000001305 0.000000224 -0.000001151 -0.000000589 -0.000000767 -0.000001820 -0.000003204 -0.000000423 0.000002839 0.000000255 0.000000560 -0.000001979 -0.000000181 0.000002587 -0.000000509 -0.000001074 0.000001298 -0.000000781 0.000000125 0.000002267 -0.000001182 0.000000615 0.000002022 0.000002381 0.000000052 0.000000829 -0.000005051 -0.000001278 0.000000752 0.000003109 -0.000000254 -0.000001092 -0.000001893 0.000000663 0.000000578 -0.000003655 0.000000307 -0.000000717 -0.000003851 -0.000000203 -0.000001644 0.000003010 -0.000000565 -0.000000840 0.000003646 -0.000001007 258.21269999999987 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000135464 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.21269999999987 1 1 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19482.inp" -scrdir="/scratch/" chk=000135464-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 000135464 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 14 14 14 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 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 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 (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| 0.000025 0.000007 0.036931 0.005046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.190285e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.8843403582 246 576 246 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430600 0.000000 5.604490 9.533019 0.000000 2.302077 4.872135 5.090480 0.000000 1.381173 5.050485 6.056961 1.465909 0.000000 3.625102 3.760443 5.804404 1.402359 2.492624 0.000000 2.512087 4.264602 7.438814 2.538134 1.410530 2.967335 0.000000 2.313672 6.300484 3.728758 1.467862 2.353863 2.628444 3.713598 0.000000 4.166441 2.441830 7.236687 2.430309 2.806043 1.449499 2.525453 3.865821 0.000000 3.728690 2.845323 7.936066 2.847537 2.398457 2.547686 1.419334 4.277953 1.474978 0.000000 1.415257 7.090144 4.206583 2.324064 2.295516 3.709962 3.670274 1.433388 4.674686 4.649710 0.000000 5.578735 1.365984 8.200682 3.737715 4.216473 2.493008 3.782245 5.102552 1.412316 2.470431 6.036119 0.000000 4.817015 4.379456 5.382617 2.523712 3.880318 1.515036 4.481968 3.156307 2.610154 3.958352 4.518113 3.014688 0.000000 3.643242 7.161213 2.447482 2.655447 3.757013 3.403947 5.086020 1.414428 4.813727 5.494169 2.457796 5.860189 3.287434 0.000000 4.992668 2.408181 9.369147 4.284822 3.743381 3.827515 2.496391 5.718091 2.484180 1.440267 6.031387 2.781658 5.093998 6.924254 0.000000 3.078211 5.222368 8.537387 3.932208 2.562022 4.484265 1.517119 4.894730 3.929256 2.569126 4.463811 5.038812 5.998613 6.306981 2.979585 0.000000 2.548473 8.488741 3.736978 3.673404 3.665352 5.021053 4.996789 2.484879 6.064419 6.043780 1.405597 7.408369 5.631588 2.874312 7.408700 5.600503 0.000000 6.188364 1.398837 10.064722 5.097734 4.863693 4.290569 3.762103 6.565501 2.841342 2.465892 7.093077 2.398133 5.261677 7.628417 1.379266 4.358526 8.494103 0.000000 4.214572 8.557597 1.390674 3.887103 4.723421 4.797395 6.121681 2.452108 6.177325 6.724580 2.816206 7.271554 4.692751 1.425619 8.164711 7.168919 2.478849 8.958406 0.000000 3.772119 9.125177 2.443229 4.262453 4.667217 5.443419 6.064567 2.828214 6.686203 6.936123 2.409733 7.927937 5.683887 2.471624 8.354216 6.849575 1.405903 9.319666 1.434350 0.000000 7.890500 1.487883 10.603282 6.207932 6.509354 4.977186 5.752048 7.588723 3.805362 4.332911 8.479833 2.486685 5.267298 8.314026 3.755472 6.665610 9.866395 2.481600 9.733558 10.414598 0.000000 1.018324 7.042377 6.332037 3.288193 2.138402 4.558735 2.857692 3.290123 4.923284 4.230663 2.159636 6.324211 5.811327 4.558700 5.327328 2.890817 2.888569 6.619422 4.948744 4.256947 8.524789 0.000000 6.216109 2.080707 8.052641 4.138048 4.910606 2.752166 4.702472 5.343494 2.190409 3.480530 6.458548 1.090058 2.676565 5.853681 3.869098 6.041435 7.770979 3.354507 7.278831 8.109452 2.618744 7.048612 0.000000 5.767221 3.910305 6.332979 3.468531 4.701380 2.210362 5.054674 4.244708 2.776280 4.244987 5.582040 2.622533 1.099704 4.356109 5.139945 6.555204 6.725203 5.013124 5.742471 6.775191 4.537299 6.734526 1.931397 0.000000 4.976826 5.121549 4.880793 2.822805 4.213036 2.163869 4.965181 3.115088 3.335606 4.587821 4.493104 3.784930 1.105576 2.983023 5.764802 6.451918 5.470656 5.980977 4.302765 5.374630 5.976071 5.976998 3.420785 1.773052 0.000000 4.991523 5.105252 4.900704 2.833832 4.222684 2.164984 4.969222 3.133880 3.328774 4.584828 4.511995 3.769513 1.105717 3.003705 5.757713 6.456835 5.491778 5.968509 4.324345 5.396913 5.955763 5.991558 3.400728 1.773723 1.779308 0.000000 4.508023 6.934667 2.676075 3.013330 4.346715 3.304557 5.550321 2.194356 4.752981 5.692728 3.462103 5.582420 2.706814 1.092965 7.072155 6.900290 3.967034 7.591544 2.176641 3.456808 7.945969 5.476882 5.379501 3.673587 2.310432 2.327455 0.000000 5.215818 3.384490 10.040839 4.966266 4.137323 4.735493 2.744707 6.326724 3.486752 2.201020 6.414710 3.872861 6.085395 7.619924 1.091968 2.621676 7.734314 2.122554 8.774390 8.803775 4.603983 5.344303 4.959143 6.201477 6.721077 6.715748 7.882793 0.000000 2.668047 6.248267 8.271995 4.157484 2.692147 4.997451 2.188869 4.817550 4.714289 3.489153 4.077578 5.939041 6.478745 6.217311 4.067431 1.102044 5.018688 5.446391 6.882432 6.355812 7.710296 2.148072 6.886958 7.167726 6.838152 6.848723 6.955340 3.710675 0.000000 3.840547 5.273444 9.226511 4.584020 3.297346 5.004684 2.182295 5.593389 4.299708 2.903900 5.198650 5.262837 6.497983 6.987927 2.976040 1.105542 6.317030 4.284253 7.869152 7.560611 6.651688 3.621593 6.295017 6.970198 6.867867 7.097427 7.543218 2.427012 1.769910 0.000000 3.831572 5.281933 9.217685 4.580447 3.292328 5.005345 2.182351 5.586765 4.303740 2.909227 5.189595 5.268890 6.499545 6.980874 2.986079 1.105612 6.306399 4.294547 7.860324 7.550325 6.660572 3.611072 6.300173 6.977421 7.094116 6.869236 7.537228 2.438982 1.770345 1.783646 0.000000 2.882839 9.190058 4.614596 4.510711 4.194227 5.900142 5.391724 3.483356 6.811834 6.587954 2.190209 8.195410 6.638640 3.968842 7.875412 5.711725 1.094567 9.053576 3.468270 2.172947 10.611092 2.830242 8.647746 7.722228 6.505225 6.526082 5.061485 8.061672 4.950397 6.401687 6.390028 0.000000 7.153944 2.121973 11.155728 6.177139 5.864332 5.378451 4.672760 7.643996 3.930030 3.474381 8.123472 3.357181 6.303657 8.718953 2.179769 5.028427 9.518071 1.091020 10.045140 10.381249 2.614813 7.506374 4.200109 5.975634 7.018654 7.005003 8.676597 2.492467 6.130442 4.821571 4.832972 10.033378 0.000000 4.694702 10.220597 2.667862 5.355746 5.695036 6.536155 7.075790 3.923908 7.781146 8.001016 3.405688 9.022493 6.723292 3.458430 9.409730 7.761516 2.165395 10.400057 2.187460 1.095777 11.509174 5.035106 9.188826 7.805778 6.367602 6.390160 4.352396 9.820357 7.176240 8.463493 8.452472 2.493726 11.456673 0.000000 8.149469 2.128804 10.254531 6.245350 6.784321 4.906182 6.231264 7.528826 3.983072 4.832822 8.565036 2.570939 4.872247 8.079457 4.535712 7.311426 9.914172 3.393735 9.504488 10.318779 1.099728 8.879208 2.225844 3.984239 5.542012 5.520429 7.578467 5.481994 8.305881 7.372309 7.380749 10.740086 3.684547 11.402684 0.000000 8.407799 2.131507 11.258266 6.819550 7.038069 5.635512 6.203247 8.209280 4.431787 4.812439 9.052535 3.200126 5.966469 8.964281 4.082003 7.003305 10.440509 2.779810 10.374469 11.024364 1.102462 8.995547 3.375877 5.252968 6.781960 6.520742 8.616525 4.807526 8.064985 7.046610 6.824233 11.154710 2.649819 12.116469 1.792116 0.000000 8.409772 2.131372 11.263444 6.822193 7.039794 5.637642 6.203676 8.212682 4.433067 4.812682 9.055406 3.201694 5.968334 8.968693 4.080841 7.002736 10.443733 2.777841 10.379022 11.028336 1.102448 8.997044 3.378780 5.249435 6.545434 6.765581 8.621672 4.805841 8.063051 6.814807 7.055396 11.157582 2.646163 12.120575 1.792044 1.800153 0.000000 6.171797 9.391698 1.016115 5.285185 6.425843 5.764617 7.755124 4.074413 7.214106 8.080047 4.827067 8.033637 5.085951 2.671381 9.486855 8.967387 4.576781 10.054729 2.106561 3.374422 10.353224 6.985496 7.753624 5.929983 4.540345 4.557795 2.467126 10.243242 8.813631 9.638155 9.630344 5.522474 11.141222 3.682418 9.907579 11.018820 11.024292 0.000000 6.210808 10.510623 1.016311 5.966998 6.818272 6.766046 8.220485 4.550641 8.185431 8.812390 4.795558 9.187243 6.395017 3.372438 10.251286 9.227437 4.050991 10.999266 2.102244 2.650591 11.603198 6.834454 9.062018 7.349284 5.882461 5.902654 3.689678 10.875876 8.866727 9.921895 9.912178 4.754256 12.089363 2.438541 11.267248 12.252856 12.258110 1.739469 0.000000 C18H18N3(1+) 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 0 258.21269999999987 AuxInfo=1/0/N:13,16,21,20,17,15,18,14,12,6,7,19,10,8,9,11,4,5,3,1,2/CRV: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/rA:39NNNC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s8;s2s9;s6;s8;s10;s7;s11;s2s15;s3s14;s17s19;s2;s1;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6871495 0.1776605 0.1415453 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11525 LenP2D= 37006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.372851931878 -859.428589127006 -0.055737195128 -859.347256852598 0.081332274408 -859.045193258257 0.302063594341 -859.045094673365 0.000098584891 -857.736495321088 1.308599352277 -859.143753139550 -1.407257818462 -859.542117085849 -0.398363946299 -859.616338764011 -0.074221678162 -859.663259332232 -0.046920568220 -859.667763706391 -0.004504374160 -859.669722951433 -0.001959245042 -859.670232835941 -0.000509884508 -859.670256795248 -0.000023959307 -859.670262100663 -0.000005305415 -859.670262753935 -0.000000653271 -859.670262860771 -0.000000106836 -859.670262874107 -0.000000013336 -859.670262875184 -0.000000001077 -859.670262875399 -0.000000000216 -859.670262875393 0.000000000006 -859.670262875428 -0.000000000035 -859.670262875 22 8.553437370241e+02 -5.092269295066e+03 1.820370954808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.69D+03 3.72D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 5.47D+02 2.71D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.98D+00 1.44D-01. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 9.67D-04 3.60D-03. 83 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.26D-07 3.91D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.13D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.59D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.168 -2.008 235.420 -0.009 -0.017 94.246 1251.382 34.235 524.469 -0.034 -0.056 150.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5013.300S 2017-07-10T03:41:03.000+02:00 -14.21682 -14.15720 -14.09774 -10.09380 -10.07810 -10.06926 -10.06836 -10.05652 -10.05160 -10.04915 -10.04912 -10.04488 -10.04387 -10.03867 -10.03490 -10.02007 -10.00944 -10.00855 -10.00850 -10.00349 -10.00259 -1.05401 -1.01630 -0.93384 -0.91453 -0.87269 -0.85969 -0.84569 -0.82984 -0.79891 -0.78073 -0.76930 -0.76131 -0.73187 -0.72132 -0.69827 -0.68465 -0.65867 -0.63915 -0.61933 -0.61085 -0.58860 -0.58180 -0.56635 -0.56038 -0.55673 -0.55190 -0.54258 -0.53964 -0.51246 -0.50813 -0.49640 -0.48944 -0.48701 -0.48597 -0.48332 -0.47944 -0.47881 -0.47311 -0.46896 -0.45347 -0.44988 -0.44122 -0.43052 -0.42074 -0.41223 -0.40328 -0.39380 -0.36455 -0.36238 -0.31413 -0.31103 -0.25937 -0.21768 -0.18982 -0.14471 -0.12635 -0.09667 -0.07613 -0.06784 -0.05921 -0.03868 -0.03342 -0.02604 -0.00958 -0.00830 -0.00528 -0.00237 0.00715 0.01096 0.01457 0.01799 0.02674 0.02969 0.03560 0.03898 0.04229 0.05177 0.05666 0.06707 0.06841 0.07331 0.07909 0.08399 0.08803 0.09414 0.09753 0.10815 0.11338 0.11657 0.13062 0.13105 0.13637 0.13837 0.14217 0.15157 0.15411 0.16568 0.17046 0.17726 0.17823 0.18202 0.18987 0.19759 0.20250 0.20273 0.21202 0.21637 0.22852 0.23594 0.24065 0.24464 0.24606 0.25189 0.25433 0.25825 0.26268 0.27319 0.27507 0.27906 0.28754 0.29415 0.29556 0.29998 0.30772 0.30944 0.31166 0.32398 0.32790 0.33760 0.34983 0.35178 0.35917 0.36743 0.38912 0.39099 0.39320 0.40016 0.42164 0.42815 0.43619 0.43935 0.45835 0.46952 0.47446 0.49546 0.50612 0.51664 0.51790 0.53301 0.54011 0.55515 0.55932 0.57602 0.59659 0.60158 0.64354 0.68683 0.70003 0.70856 0.72470 0.74317 0.74899 0.75755 0.77710 0.79154 0.81254 0.81864 0.83904 0.84155 0.85721 0.86280 0.87631 0.88771 0.90817 0.91902 0.93452 0.93838 0.94189 0.95913 0.96436 0.97148 0.98523 0.99151 0.99599 1.01839 1.04763 1.05378 1.07323 1.08786 1.09647 1.10435 1.11768 1.13013 1.16127 1.19796 1.20566 1.24440 1.24846 1.28754 1.30818 1.31799 1.36819 1.39124 1.42238 22.16427 22.33328 22.37249 22.40817 22.44869 22.46038 22.47432 22.50643 22.51711 22.52578 22.53853 22.56805 22.59737 22.60852 22.62997 22.67900 22.70599 22.73211 31.32720 31.39778 31.42230 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 N N N 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 -0.447426 -0.069946 -0.699320 0.046783 -0.020260 0.126745 0.199537 0.218481 0.259132 0.360914 0.184667 -0.386176 -0.833169 -0.544357 -0.301706 -0.816320 -0.348009 -0.231701 0.526798 -0.416295 -0.592720 0.323868 0.271225 0.225576 0.260443 0.260400 0.239210 0.270229 0.224789 0.255727 0.256182 0.249364 0.276720 0.239335 0.242354 0.272613 0.272531 0.318378 0.325406 1.00000 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 N N N C C C C C C C C C C C C C C C C C C -0.123558 -0.069946 -0.055536 0.046783 -0.020260 0.126745 0.199537 0.218481 0.259132 0.360914 0.184667 -0.114951 -0.086749 -0.305146 -0.031478 -0.079623 -0.098645 0.045018 0.526798 -0.176961 0.194777 1.00000 -1.98140149e+00 -6.95002623e-01 3.87712680e-03 4.95167947e+02 -2.00816112e+00 2.35420151e+02 -8.61569413e-03 -1.68207937e-02 9.42460270e+01 -7.4127 -5.9496 -0.0005 0.0001 0.0007 4.2360 11.9675 38.0628 61.9854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5282 37.6570 61.9752 73.3436 89.4716 113.1986 128.2925 156.4090 169.3999 203.4919 231.1371 242.0928 279.1807 307.7102 317.4803 338.8613 350.0449 372.5613 375.0648 404.6920 427.8088 430.7861 441.7957 457.7207 462.0171 464.3740 527.5428 552.2705 570.8043 583.9089 602.9429 618.3167 627.0093 658.5440 685.7458 716.5336 733.5973 753.4731 781.2758 798.0109 819.2194 821.9353 823.1906 864.8154 881.6355 902.9161 915.7802 943.3934 956.9353 971.5295 1026.8772 1032.5604 1037.4132 1043.1692 1053.5292 1066.2138 1099.3703 1120.7859 1126.4704 1139.1291 1169.3791 1176.3541 1214.0043 1242.0762 1253.7971 1294.2377 1328.8862 1341.6769 1345.9385 1362.6986 1384.9918 1407.0327 1412.4415 1413.9371 1420.1532 1441.4266 1448.5736 1466.2200 1468.5751 1469.9200 1471.7694 1481.3966 1485.9249 1488.6044 1499.4795 1510.4471 1519.0665 1584.6986 1593.4804 1599.6413 1633.6828 1644.2314 1653.0179 2987.0838 2988.3219 3012.7147 3061.3551 3063.6318 3092.3064 3110.5647 3113.3375 3137.0116 3139.3283 3160.5040 3169.6707 3179.9267 3196.7529 3205.3952 3562.7441 3598.8099 3699.8075 1.2468 2.1223 3.4101 1.0529 2.2466 2.7802 4.5335 1.8026 3.2064 3.1074 3.3464 3.7032 3.9120 3.4220 3.6525 4.4203 4.3159 3.2723 1.0623 3.7608 3.5985 2.5171 1.3987 5.3278 3.0983 4.7496 5.1041 2.8142 1.2937 5.6567 3.9254 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