Gaussian 09 GINC-KIMIK2022 CBGUSER 000288596 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25307.inp" -scrdir="/scratch/" chk=000288596.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288596 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 12 41 11 5 10 28 10 11 6 7 8 11 9 24 25 12 26 27 14 15 13 29 30 16 17 18 31 19 32 21 33 22 34 20 35 20 36 37 23 38 23 39 40 1.4414 0.9759 1.2116 1.4125 1.4225 1.0209 1.3069 1.4401 1.3662 1.5041 1.4977 1.4845 1.5052 1.1113 1.1262 1.5344 1.1082 1.1178 1.4035 1.4023 1.4855 1.1026 1.107 1.4029 1.4037 1.3961 1.0947 1.3985 1.0875 1.3979 1.0931 1.3965 1.0898 1.3997 1.0896 1.3978 1.089 1.0883 1.3981 1.0898 1.3999 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 10 10 3 3 6 5 5 8 5 5 5 9 9 24 6 6 6 12 12 26 7 7 14 3 3 4 2 2 4 1 1 1 8 8 29 10 10 16 9 9 18 9 9 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 41 10 28 28 11 6 7 7 8 11 11 9 24 25 24 25 25 12 26 27 26 27 27 14 15 15 4 13 13 4 6 6 8 29 30 29 30 30 16 17 17 18 31 31 19 32 32 21 33 33 22 34 34 20 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 40 40 110.5686 119.6851 119.5003 120.6961 121.6055 119.3814 115.5347 125.0591 123.7057 120.8556 115.4342 113.094 109.5642 109.379 111.4453 108.2138 104.787 112.141 110.7625 108.8332 110.326 109.3061 105.2188 119.313 120.7482 119.938 122.247 115.7555 121.9867 119.3135 124.5403 116.1461 110.5793 109.2286 102.8443 112.08 112.4071 109.2832 119.0424 120.5689 120.3752 119.9119 119.5715 120.5105 119.822 120.493 119.6745 119.6052 119.8456 120.5414 119.5755 120.5378 119.8751 120.196 119.8319 119.9717 120.2461 119.7926 119.9607 119.8804 120.0162 120.1021 120.1338 119.7564 120.1079 120.1699 119.8607 119.9678 120.1284 119.9705 119.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 10 10 28 28 5 5 28 28 11 11 10 10 3 3 7 7 3 3 3 6 6 6 5 5 5 11 11 11 5 5 8 8 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 15 15 7 7 14 14 3 3 4 4 10 10 17 17 10 10 16 16 9 9 31 31 9 9 32 32 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 38 38 17 17 39 39 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 5 5 5 5 10 10 10 10 10 10 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 8 29 30 6 7 6 7 4 13 4 13 3 13 2 6 8 11 8 11 9 24 25 9 24 25 12 26 27 12 26 27 2 4 2 4 14 15 14 15 14 15 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 16 17 16 17 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 40 -77.3153 46.4786 162.4711 2.0238 -179.6962 178.0937 -3.6263 -3.122 178.0543 -179.144 2.0323 1.494 -179.7551 -178.8455 1.03 -178.6925 0.5 3.2036 -177.6039 50.0411 -74.9434 170.7176 -131.7899 103.2256 -11.1134 73.4513 -50.2815 -165.4907 -105.7811 130.4861 15.2769 177.8364 -2.0319 -2.9075 177.2243 83.2654 -97.0494 -152.7748 26.9104 -38.071 141.6142 -96.6423 141.2214 17.6666 27.3343 -94.802 141.6432 142.5726 20.4363 -103.1185 -179.5313 1.3605 0.781 -178.3273 179.6468 -1.5366 -0.67 178.1466 130.7074 -50.6206 -48.1196 130.5524 179.9108 0.9212 1.2361 -177.7535 -179.7909 -1.0305 -1.1366 177.6237 -0.2594 179.9686 178.8404 -0.9316 0.0377 179.7514 -178.7887 0.9251 -0.4884 -179.9765 178.4941 -0.994 0.2894 179.8357 -178.4793 1.0671 -0.3727 -179.9628 179.399 -0.1911 0.484 -179.9263 -179.2293 0.3605 -0.3525 -179.8839 179.1338 -0.3976 0.4528 179.9845 -179.0931 0.4387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13272 LenP2D= 41961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00408 0.00677 0.00792 0.01012 0.01064 0.01120 0.01437 0.01458 0.01559 0.01628 0.01761 0.01883 0.02024 0.02063 0.02077 0.02083 0.02087 0.02100 0.02102 0.02105 0.02107 0.02109 0.02112 0.02114 0.02114 0.02117 0.02127 0.02191 0.02197 0.03056 0.04341 0.05263 0.05606 0.05798 0.05852 0.06106 0.06607 0.09177 0.10059 0.11682 0.13115 0.13707 0.14037 0.15686 0.15952 0.15985 0.15998 0.15999 0.16000 0.16000 0.16003 0.16005 0.16012 0.16051 0.16099 0.21890 0.21953 0.21997 0.22001 0.22052 0.22329 0.22634 0.22860 0.23459 0.23574 0.23918 0.24360 0.24970 0.24991 0.25066 0.25835 0.28880 0.29007 0.30951 0.31687 0.31741 0.32114 0.32434 0.32499 0.32837 0.32939 0.33334 0.33765 0.34264 0.34306 0.34472 0.34839 0.34843 0.34869 0.34893 0.34920 0.34992 0.35070 0.35115 0.37577 0.38577 0.39790 0.40494 0.41590 0.41649 0.41860 0.41870 0.42816 0.44270 0.45169 0.45454 0.45685 0.45759 0.45864 0.45901 0.46164 0.48722 0.52028 0.54929 0.61599 0.85563 RFO step: Lambda=-3.00908757D-07. 1 2 3 0.00191437 0.00000192 0.00000000 0.00000131 0.00000022 0.00000022 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 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 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 2.79651 1.87131 2.40354 2.64850 2.62791 1.93274 2.51050 2.69237 2.61399 2.87667 2.85523 2.81826 2.89018 2.09576 2.07950 2.92857 2.09052 2.09098 2.68501 2.67915 2.81879 2.09560 2.07937 2.68382 2.68644 2.66682 2.07400 2.67532 2.07510 2.66146 2.06766 2.66738 2.07438 2.67643 2.07087 2.66976 2.07073 2.07056 2.67479 2.06979 2.67158 2.06992 2.07029 1.89880 2.12898 2.05323 2.09968 2.09708 2.06935 1.99964 2.21386 2.18356 2.08011 2.01832 1.97279 1.89746 1.88822 1.90931 1.92141 1.87177 1.95423 1.96890 1.87019 1.91674 1.86229 1.88652 2.09423 2.10857 2.08029 2.12901 2.06338 2.09078 2.10437 2.11794 2.06086 1.96420 1.92317 1.83880 1.92023 1.91814 1.89677 2.05731 2.14806 2.07780 2.09657 2.07739 2.10923 2.10490 2.08863 2.08944 2.10243 2.05260 2.12813 2.10066 2.12388 2.05812 2.10245 2.08874 2.09199 2.09316 2.09311 2.09690 2.08900 2.09722 2.09696 2.09867 2.08973 2.09478 2.09802 2.08933 2.09580 2.08868 2.09906 2.09541 -1.34972 0.80053 2.84349 -0.00213 3.11343 3.08492 -0.08271 -0.00648 -3.14111 -3.09210 0.05645 0.03350 -3.11516 3.08612 -0.04991 -3.10258 -0.01577 0.06860 -3.12778 0.84453 -1.27902 2.97691 -2.32563 1.83400 -0.19325 1.62746 -0.54535 -2.61947 -1.46108 2.64929 0.57517 -3.09478 0.04120 -0.00290 3.13309 1.16266 -1.96397 -3.00366 0.15290 -0.95102 2.20553 -1.23348 2.89781 0.80988 0.96806 -1.18383 3.01142 3.00870 0.85681 -1.23113 -3.12876 0.01263 -0.00189 3.13950 3.12863 -0.03495 0.00188 3.12149 2.93633 -0.21271 -0.19846 2.93568 -3.13406 0.01392 0.01467 -3.12053 3.13744 -0.03942 -0.01169 3.09464 0.00209 -3.13903 -3.13930 0.00277 -0.00205 3.13334 -3.12165 0.01374 -0.00616 3.13724 3.12876 -0.01103 0.00020 3.13295 -3.10744 0.02531 -0.00223 -3.14066 3.13888 0.00046 0.00220 3.14062 -3.13318 0.00525 -0.00550 -3.13982 3.13428 -0.00004 0.00846 -3.14038 -3.12426 0.01008 -0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00002 0.00002 0.00001 -0.00009 0.00006 0.00002 0.00010 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00007 -0.00003 0.00003 0.00000 0.00006 -0.00001 0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 0.00004 0.00002 0.00003 0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 0.00007 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00011 0.00000 0.00004 -0.00004 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00008 -0.00009 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 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-0.00027 -0.00025 0.00243 0.00247 0.00006 0.00011 -0.00004 -0.00028 -0.00008 -0.00032 -0.00006 0.00042 -0.00002 0.00046 -0.00018 0.00001 -0.00002 0.00018 0.00006 0.00009 0.00003 0.00006 0.00005 0.00012 0.00030 0.00037 0.00015 0.00019 -0.00031 -0.00027 -0.00004 0.00017 -0.00023 -0.00002 0.00010 -0.00012 0.00007 -0.00014 0.00009 0.00000 0.00001 -0.00007 -0.00019 -0.00011 -0.00023 -0.00015 -0.00016 0.00000 0.00008 0.00018 -0.00007 0.00001 0.00009 -0.00002 -0.00013 0.00004 0.00004 0.00010 0.00017 -0.00011 0.00008 -0.00011 0.00008 0.00003 -0.00007 0.00014 -0.00007 0.00007 0.00002 0.00003 0.00003 0.00008 0.00000 0.00004 -0.00003 0.00008 0.00000 0.00001 0.00002 0.00000 0.00002 0.00008 0.00002 0.00000 0.00001 0.00002 0.00009 0.00002 0.00001 -0.00001 0.00012 -0.00015 -0.00001 0.00002 -0.00010 -0.00010 0.00019 0.00003 0.00005 -0.00008 -0.00012 0.00023 0.00016 0.00002 0.00008 -0.00039 0.00032 0.00002 -0.00017 -0.00004 0.00005 -0.00020 0.00019 -0.00021 0.00003 -0.00007 -0.00010 0.00018 -0.00008 0.00003 0.00004 0.00042 -0.00006 -0.00019 -0.00005 -0.00004 -0.00011 0.00017 -0.00019 0.00002 -0.00001 0.00013 -0.00013 -0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00467 0.00487 0.00461 0.00046 0.00014 -0.00028 -0.00060 0.00038 -0.00177 0.00115 -0.00100 -0.00145 0.00074 0.00072 0.00163 -0.00019 -0.00021 0.00018 0.00016 0.00158 0.00147 0.00172 0.00123 0.00111 0.00136 -0.00038 -0.00060 -0.00025 -0.00037 -0.00059 -0.00024 0.00012 -0.00080 0.00011 -0.00081 0.00127 0.00117 0.00150 0.00140 0.00109 0.00099 -0.00098 -0.00117 -0.00098 -0.00074 -0.00093 -0.00075 -0.00098 -0.00117 -0.00098 0.00011 -0.00001 0.00021 0.00008 -0.00014 -0.00005 -0.00024 -0.00015 0.00201 0.00220 -0.00009 0.00009 -0.00003 -0.00022 -0.00020 -0.00040 -0.00012 0.00038 0.00007 0.00058 -0.00006 0.00014 0.00006 0.00027 0.00013 0.00013 0.00003 0.00004 0.00014 0.00020 0.00035 0.00040 0.00014 0.00024 -0.00035 -0.00025 -0.00005 0.00014 -0.00026 -0.00007 0.00002 -0.00017 0.00002 -0.00017 0.00006 -0.00007 0.00000 -0.00013 -0.00020 -0.00007 -0.00030 -0.00017 2.79635 1.87131 2.40362 2.64868 2.62784 1.93275 2.51059 2.69235 2.61386 2.87671 2.85528 2.81836 2.89035 2.09564 2.07957 2.92846 2.09059 2.09102 2.68494 2.67929 2.81871 2.09567 2.07939 2.68386 2.68647 2.66690 2.07400 2.67536 2.07506 2.66154 2.06766 2.66739 2.07440 2.67643 2.07088 2.66984 2.07076 2.07057 2.67481 2.06980 2.67167 2.06993 2.07030 1.89879 2.12910 2.05308 2.09968 2.09710 2.06925 1.99954 2.21405 2.18359 2.08016 2.01824 1.97267 1.89769 1.88838 1.90933 1.92149 1.87138 1.95455 1.96892 1.87002 1.91670 1.86234 1.88632 2.09441 2.10836 2.08032 2.12895 2.06327 2.09096 2.10429 2.11797 2.06090 1.96462 1.92311 1.83861 1.92019 1.91810 1.89667 2.05748 2.14786 2.07782 2.09656 2.07753 2.10910 2.10488 2.08863 2.08947 2.10240 2.05265 2.12812 2.10067 2.12386 2.05815 2.10246 2.08871 2.09202 2.09314 2.09316 2.09687 2.08901 2.09720 2.09697 2.09869 2.08970 2.09480 2.09801 2.08937 2.09577 2.08868 2.09908 2.09541 -1.34505 0.80540 2.84810 -0.00167 3.11357 3.08464 -0.08331 -0.00609 3.14031 -3.09095 0.05545 0.03205 -3.11442 3.08684 -0.04828 -3.10277 -0.01598 0.06877 -3.12762 0.84612 -1.27756 2.97863 -2.32440 1.83511 -0.19189 1.62708 -0.54595 -2.61973 -1.46145 2.64871 0.57493 -3.09466 0.04041 -0.00279 3.13228 1.16392 -1.96280 -3.00216 0.15430 -0.94994 2.20652 -1.23446 2.89665 0.80889 0.96732 -1.18476 3.01067 3.00772 0.85564 -1.23212 -3.12865 0.01262 -0.00169 3.13958 3.12849 -0.03500 0.00164 3.12134 2.93834 -0.21052 -0.19856 2.93577 -3.13409 0.01370 0.01447 -3.12093 3.13731 -0.03903 -0.01162 3.09522 0.00203 -3.13888 -3.13924 0.00304 -0.00192 3.13347 -3.12162 0.01378 -0.00602 3.13744 3.12910 -0.01062 0.00033 3.13319 -3.10779 0.02506 -0.00229 -3.14052 3.13862 0.00039 0.00222 3.14046 -3.13316 0.00507 -0.00543 -3.13989 3.13429 -0.00017 0.00826 -3.14045 -3.12456 0.00991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.009966 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.350195e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 12 41 11 5 10 28 10 11 6 7 8 11 9 24 25 12 26 27 14 15 13 29 30 16 17 18 31 19 32 21 33 22 34 20 35 20 36 37 23 38 23 39 40 1.4799 0.9903 1.2719 1.4015 1.3906 1.0228 1.3285 1.4247 1.3833 1.5223 1.5109 1.4914 1.5294 1.109 1.1004 1.5497 1.1063 1.1065 1.4208 1.4177 1.4916 1.1089 1.1004 1.4202 1.4216 1.4112 1.0975 1.4157 1.0981 1.4084 1.0942 1.4115 1.0977 1.4163 1.0959 1.4128 1.0958 1.0957 1.4154 1.0953 1.4137 1.0954 1.0955 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 12 5 5 10 10 3 3 6 5 5 8 5 5 5 9 9 24 6 6 6 12 12 26 7 7 14 3 3 4 2 2 4 1 1 1 8 8 29 10 10 16 9 9 18 9 9 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 41 10 28 28 11 6 7 7 8 11 11 9 24 25 24 25 25 12 26 27 26 27 27 14 15 15 4 13 13 4 6 6 8 29 30 29 30 30 16 17 17 18 31 31 19 32 32 21 33 33 22 34 34 20 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 40 40 108.7931 121.9815 117.6413 120.303 120.1538 118.5649 114.5709 126.8448 125.1089 119.1817 115.6413 113.0324 108.7164 108.1868 109.3954 110.0888 107.2445 111.969 112.8095 107.1538 109.8212 106.7016 108.0896 119.9903 120.8123 119.192 121.9834 118.2227 119.7927 120.5716 121.3489 118.0787 112.5402 110.1893 105.3555 110.0213 109.9013 108.6772 117.875 123.0746 119.0491 120.1243 119.0259 120.8497 120.6021 119.6698 119.7161 120.4605 117.6056 121.9329 120.359 121.6895 117.9219 120.4616 119.6761 119.8624 119.9292 119.9265 120.1433 119.6906 120.162 120.1472 120.2451 119.7328 120.022 120.2076 119.7099 120.0805 119.6728 120.2675 120.0584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 10 10 28 28 5 5 28 28 11 11 10 10 3 3 7 7 3 3 3 6 6 6 5 5 5 11 11 11 5 5 8 8 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 15 15 7 7 14 14 3 3 4 4 10 10 17 17 10 10 16 16 9 9 31 31 9 9 32 32 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 38 38 17 17 39 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 5 5 5 5 10 10 10 10 10 10 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 8 29 30 6 7 6 7 4 13 4 13 3 13 2 6 8 11 8 11 9 24 25 9 24 25 12 26 27 12 26 27 2 4 2 4 14 15 14 15 14 15 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 16 17 16 17 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 -77.3331 45.8672 162.9199 -0.1221 178.3864 176.7528 -4.7388 -0.371 180.0277 -177.1644 3.2344 1.9193 -178.4856 176.8218 -2.8597 -177.7648 -0.9035 3.9303 -179.2084 48.3881 -73.2827 170.5644 -133.2489 105.0803 -11.0726 93.2465 -31.2465 -150.0848 -83.7138 151.7932 32.9548 -177.3181 2.3608 -0.166 179.5129 66.6154 -112.5272 -172.0968 8.7606 -54.4897 126.3677 -70.6734 166.0325 46.4024 55.4658 -67.8283 172.5416 172.3856 49.0915 -70.5386 -179.265 0.7237 -0.1085 179.8802 179.2572 -2.0025 0.1078 178.8482 168.2393 -12.1876 -11.371 168.2021 -179.5687 0.7976 0.8405 -178.7932 179.762 -2.2585 -0.6696 177.3099 0.1197 -179.8531 -179.8688 0.1584 -0.1174 179.5273 -178.8572 0.7875 -0.3529 179.7506 179.2646 -0.6319 0.0113 179.5047 -178.043 1.4504 -0.128 -179.9463 179.8448 0.0264 0.1261 179.9444 -179.5178 0.3005 -0.315 -179.8985 179.5812 -0.0024 0.4848 -179.9307 -179.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051634 0.000000 4.834293 4.031121 0.000000 5.641510 2.291309 2.390689 0.000000 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-19.1458 -1.9086 -14.3234 -1.9728 -9.9400 21.7222 -130.8443 -15.5858 -6.2465 56.1154 -18.7277 -15.7644 -7.1440 -17.7712 -4.9709 -5311.2706 -4223.8566 -545.8333 -444.5514 52.2227 -212.3594 -168.1864 24.6463 -14.8849 -1619.8099 -1175.9033 -737.9088 -111.6411 -51.6999 -48.4914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523848 0.000000 4.609530 4.052900 0.000000 5.167544 2.343281 2.378202 0.000000 3.468062 3.640607 1.401524 2.837296 0.000000 3.123832 2.411545 2.394088 2.500850 1.383263 0.000000 3.477957 5.003508 2.460866 4.347878 1.522266 2.599244 0.000000 2.519894 2.820422 3.824120 3.845603 2.569118 1.510924 3.166240 0.000000 3.907540 6.041928 2.920873 5.077090 2.545234 3.747633 1.529415 4.398878 0.000000 5.323037 3.540186 1.390628 1.328500 2.441858 2.799700 3.775105 4.305056 4.255721 0.000000 4.151254 1.271900 2.781545 1.424741 2.479770 1.491357 3.935930 2.541108 4.919598 2.386705 0.000000 1.479850 3.362057 4.618887 4.568184 3.443930 2.537027 3.900801 1.549731 4.745081 5.059928 3.306963 0.000000 6.668034 4.783456 2.474008 2.441128 3.784399 4.289972 4.921793 5.796455 5.109515 1.491637 3.760286 6.499487 0.000000 3.387346 6.171932 3.566936 5.378716 3.185426 4.109577 2.555452 4.627997 1.420845 4.692880 5.165851 4.503435 5.533720 0.000000 5.310771 7.192820 3.577770 5.926947 3.589104 4.917562 2.563291 5.674505 1.417746 4.889158 5.997993 6.143446 5.423389 2.448223 0.000000 7.662872 4.997789 3.742193 2.827667 4.928264 5.145861 6.195566 6.597053 6.494296 2.494583 4.249870 7.298820 1.420219 6.864605 6.840377 0.000000 7.220243 6.055409 2.936500 3.742658 4.333621 5.170226 5.121423 6.664421 4.942110 2.561326 4.940015 7.312124 1.421602 5.391917 4.914864 2.449213 0.000000 4.534531 7.397870 4.592643 6.426824 4.483797 5.451824 3.853690 6.013543 2.454178 5.623836 6.386453 5.758212 6.194308 1.411218 2.820644 7.522608 5.781437 0.000000 6.110504 8.273146 4.607291 6.896898 4.785339 6.089492 3.866316 6.856630 2.461261 5.793792 7.081295 7.118678 6.100561 2.831533 1.415717 7.504570 5.343842 2.446232 0.000000 5.790893 8.364486 5.038781 7.118407 5.150912 6.314727 4.371664 7.001684 2.842333 6.119157 7.250639 6.957423 6.457867 2.454385 2.448674 7.824735 5.761587 1.416308 1.412777 0.000000 8.960151 6.370195 4.920484 4.233480 6.200096 6.524837 7.364130 7.990756 7.504193 3.798911 5.656519 8.668131 2.455315 7.865272 7.661148 1.408386 2.824667 8.349882 8.161455 8.492746 0.000000 8.587143 7.230883 4.343031 4.893587 5.742346 6.546825 6.490753 8.049215 6.214054 3.845427 6.193537 8.681533 2.457984 6.622464 6.009750 2.824741 1.411517 6.826270 6.237279 6.644094 2.446092 0.000000 9.376688 7.370340 5.167216 5.094978 6.546973 7.131084 7.495833 8.636841 7.390199 4.331937 6.498080 9.290322 2.841325 7.766903 7.309247 2.448521 2.449300 8.050965 7.613725 7.979017 1.415439 1.413740 0.000000 4.470212 5.537309 2.830869 4.775502 2.151905 3.203883 1.109027 3.762774 2.166932 4.124954 4.461738 4.751751 5.150418 3.458345 2.635161 6.401076 5.276839 4.618614 4.047271 4.858192 7.509286 6.582117 7.592108 0.000000 2.808954 5.052309 3.367761 4.898417 2.138668 2.703881 1.100422 2.698471 2.169374 4.567942 4.180529 3.287872 5.837633 2.820787 3.313437 7.047720 6.146097 4.167310 4.521827 4.864806 8.280925 7.532505 8.497528 1.778889 0.000000 2.747567 3.842411 4.168321 4.649572 2.798104 2.191493 2.870965 1.106254 4.201318 4.902288 3.456438 2.188176 6.368049 4.613623 5.390998 7.278769 7.097322 6.011639 6.632423 6.896421 8.646687 8.497852 9.191999 3.287297 2.164114 0.000000 3.433976 2.419217 4.482728 3.983547 3.377004 2.119766 4.133318 1.106501 5.440556 4.705341 2.589094 2.147467 6.172284 5.711741 6.668818 6.773327 7.196576 7.092320 7.888449 8.073083 8.180174 8.536384 8.973301 4.580239 3.715346 1.791173 0.000000 5.139093 5.073698 1.022763 3.294095 2.083350 3.306559 2.555884 4.642918 2.568161 2.101234 3.803031 5.378051 2.648147 3.354391 2.855477 4.044321 2.575550 4.171622 3.789080 4.358365 5.017168 3.934974 4.978838 2.776584 3.609542 4.835076 5.385639 0.000000 2.133649 3.959562 5.675907 5.505615 4.451166 3.479344 4.782276 2.192760 5.671108 6.095082 4.163472 1.108946 7.548125 5.421465 7.057023 8.287014 8.400065 6.642529 8.037014 7.860081 9.669765 9.768985 10.345194 5.548710 4.015718 2.580902 2.411090 6.439614 0.000000 2.064739 2.869884 4.616937 4.148828 3.687588 2.689276 4.449983 2.184810 5.161933 4.790189 2.979086 1.100358 6.153440 4.775844 6.557155 6.820368 7.050478 5.935548 7.447963 7.183813 8.166292 8.360964 8.860266 5.358526 4.049670 3.094539 2.547723 5.438223 1.795014 0.000000 2.395418 5.527015 3.697806 5.092839 3.073865 3.646440 2.742281 3.966090 2.176370 4.667761 4.671295 3.572427 5.684080 1.097513 3.438540 6.912918 5.790607 2.187353 3.929001 3.453366 8.015898 7.073712 8.092289 3.805272 2.714694 4.088003 5.036143 3.782022 4.472793 3.797152 0.000000 5.956523 7.418093 3.740129 6.099882 3.800421 5.139177 2.768419 5.916204 2.181070 5.036573 6.208565 6.622585 5.517187 3.443938 1.098093 6.895164 5.004921 3.918603 2.179746 3.441697 7.681775 6.048229 7.320375 2.377757 3.574809 5.532972 6.823969 2.993298 7.504791 7.098540 4.344836 0.000000 7.523134 4.291012 4.018199 2.433330 4.985794 4.905525 6.386702 6.254659 6.883457 2.647782 3.770297 6.962060 2.157392 7.222040 7.401484 1.094157 3.427149 8.012755 8.178945 8.462745 2.193371 3.918382 3.452314 6.629647 7.121555 7.023416 6.268461 4.551847 7.874748 6.423051 7.117883 7.462482 0.000000 6.769952 6.315551 2.664565 4.130801 3.971556 5.028098 4.471863 6.455510 4.066560 2.830285 5.111797 7.055761 2.205778 4.554425 3.897859 3.457640 1.097716 4.857725 4.253506 4.722192 3.921415 2.156031 3.428568 4.633075 5.524549 6.764964 7.127855 1.976404 8.152636 6.912148 5.102908 4.047506 4.348588 0.000000 4.676043 7.756711 5.348208 6.927478 5.214740 6.012722 4.727576 6.478671 3.445169 6.238542 6.850973 5.970367 6.793178 2.173421 3.916498 8.043400 6.428811 1.095855 3.439031 2.180008 8.849351 7.414843 8.576465 5.586018 4.911731 6.569508 7.538777 5.028784 6.795680 6.040333 2.516584 5.014440 8.494733 5.582577 0.000000 7.185569 9.192509 5.369632 7.688228 5.668448 7.013648 4.742037 7.822732 3.451553 6.508951 7.970886 8.168333 6.642159 3.927296 2.180109 8.015002 5.719345 3.441418 1.095785 2.179790 8.533882 6.431066 7.838517 4.728877 5.435941 7.552220 8.829382 4.458173 9.082304 8.509579 5.024749 2.506758 8.772546 4.627194 4.347233 0.000000 6.698540 9.336735 6.017635 8.036885 6.211225 7.358393 5.467349 8.047792 3.938025 7.015960 8.235499 7.917219 7.214650 3.446226 3.442931 8.538666 6.396517 2.183097 2.179757 1.095695 9.086730 7.114854 8.455927 5.933799 5.940025 7.962082 9.121025 5.301173 8.802815 8.094848 4.358979 4.347849 9.235605 5.371751 2.512484 2.513329 0.000000 9.769813 6.808308 5.876744 4.869508 7.094988 7.278904 8.328565 8.697547 8.541429 4.665097 6.261370 9.369431 3.445163 8.879525 8.739203 2.171016 3.919947 9.384273 9.254952 9.565716 1.095285 3.439641 2.180472 8.470072 9.207972 9.406662 8.777007 6.053641 10.326750 8.804349 8.968219 8.744913 2.530448 5.016612 9.844488 9.627046 10.148958 0.000000 9.151758 8.193276 5.002274 5.865497 6.372810 7.312709 6.917616 8.791487 6.440668 4.731376 7.105894 9.388647 3.447904 6.840987 6.020437 3.920028 2.173640 6.849160 6.033000 6.459588 3.440329 1.095354 2.179627 6.966873 7.983736 9.161757 9.359512 4.407545 10.488678 9.119795 7.423173 6.052177 5.013556 2.468597 7.441008 6.061932 6.794749 4.347261 0.000000 10.440045 8.412109 6.240617 6.163293 7.627437 8.226588 8.533378 9.732192 8.361428 5.427386 7.574314 10.373903 3.936873 8.722801 8.184529 3.441598 3.441454 8.906493 8.382905 8.742905 2.183323 2.179551 1.095548 8.598854 9.550771 10.283276 10.059425 5.995923 11.429706 9.924391 9.087886 8.173969 4.363097 4.326712 9.404044 8.510124 9.127366 2.515645 2.511509 0.000000 0.990256 5.237487 5.154427 5.923499 3.907181 3.670107 3.566200 2.839928 4.022306 6.013369 4.862892 2.028483 7.374418 3.623355 5.355562 8.427447 7.859411 4.744920 6.173790 5.920550 9.727662 9.242787 10.097844 4.443691 2.670804 2.684176 3.740620 5.601710 2.315728 2.876724 2.780242 5.945208 8.311568 7.328208 4.938394 7.214933 6.827964 10.564892 9.757695 11.163651 0.000000 0.2893717 0.2063370 0.1312055 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= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13257 LenP2D= 41810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.59D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.038056340567 -992.441847129272 0.596209211295 -993.097999622983 -0.656152493711 -993.423478272038 -0.325478649055 -993.439945130096 -0.016466858058 -993.457459468327 -0.017514338231 -993.458195627376 -0.000736159049 -993.458358122796 -0.000162495421 -993.458392524384 -0.000034401588 -993.458398751340 -0.000006226956 -993.458499915579 -0.000101164238 -993.458497692343 0.000002223236 -993.458500671214 -0.000002978871 -993.458500693956 -0.000000022742 -993.458500756546 -0.000000062590 -993.458500766329 -0.000000009783 -993.458500766699 -0.000000000370 -993.458500766736 -0.000000000036 -993.458500766728 0.000000000008 -993.458500767 19 9.894597558786e+02 -5.938244662199e+03 2.143194509048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08282432e-01 -2.17768350e+00 -1.01490084e+00 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 8 8 7 7 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 -0.011601551 -0.024573766 0.001003783 -0.018059739 0.074835374 0.022037649 -0.000545456 0.017357635 0.009826534 0.005192643 0.008491575 0.003117078 0.015168577 -0.013028018 -0.004168668 0.002746322 0.016026471 0.002364908 -0.022555601 0.008329208 -0.011245472 -0.001846350 0.017118925 -0.004098208 -0.001686768 0.006052187 -0.007012707 -0.013798155 -0.018830014 -0.011520349 0.022648512 -0.070913822 -0.020900780 0.000058325 0.003136270 0.008508042 -0.011529964 0.006932427 -0.000205841 -0.004889739 0.006861639 0.006583499 0.002579045 -0.001073063 -0.001625885 0.001114780 0.009504226 -0.002768131 -0.005883978 -0.005479074 -0.000302598 -0.004577194 -0.001699870 0.009209991 0.006765336 -0.009200218 -0.004645017 0.000756795 -0.009589167 0.004582829 0.006367178 0.007430421 -0.004198489 0.003033308 -0.009667989 0.004349272 0.010146352 -0.005880883 0.001103924 0.004681547 -0.002379048 0.001172057 0.015410766 -0.003305894 0.001209212 -0.002941049 -0.001241569 0.002068123 0.004609535 -0.007996367 0.001117214 0.000878872 -0.001709620 0.000121673 0.001009331 0.004785681 0.002731782 0.001616032 0.008090204 -0.000928588 -0.000604957 0.000149070 -0.001108042 0.002320020 0.001802297 -0.006746278 -0.001824037 0.000575226 0.000100097 -0.003785759 -0.001954475 0.001767533 -0.002162449 -0.000993091 0.003652252 0.002478931 -0.003757284 -0.001924743 0.000319846 -0.004745870 0.001978233 0.003006235 0.001825029 -0.001533710 0.000783001 -0.003640897 0.002056923 0.003744075 -0.001566016 0.000285648 -0.009142620 0.003922147 -0.006014753 0.074835374 0.012173169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.480077469515 -993.480155979890 -0.000078510375 -993.480152185559 0.000003794331 -993.480156749764 -0.000004564205 -993.480034770149 0.000121979615 -993.480034894952 -0.000000124803 -993.480034892826 0.000000002126 -993.480035213137 -0.000000320311 -993.480035244580 -0.000000031444 -993.480035244886 -0.000000000306 -993.480035244972 -0.000000000085 -993.480035244969 0.000000000002 -993.480035245 12 9.885247736045e+02 -5.910248641941e+03 2.129644766141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768486 -18.714886 -14.065059 -13.988603 -9.997204 -9.981811 -9.974011 -9.946977 -9.933669 -9.932504 -9.930110 -9.926415 -9.921814 -9.921045 -9.920644 -9.920459 -9.919796 -9.918825 -9.917274 -9.915780 -9.911693 -9.910871 -9.904903 -0.937403 -0.931269 -0.910810 -0.824935 -0.791698 -0.789574 -0.754102 -0.718210 -0.704452 -0.687431 -0.686467 -0.672782 -0.641768 -0.611142 -0.583002 -0.563591 -0.559039 -0.550794 -0.549765 -0.534263 -0.511198 -0.488075 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22.767642 22.770723 31.488665 31.572745 41.468797 41.599303 29.119206 29.117315 22.043262 22.044331 15.955312 15.956177 15.955408 15.960232 15.953701 15.955525 15.954842 15.954673 15.954907 15.955975 15.955611 15.953569 15.956152 15.956158 15.955752 15.955578 15.954132 15.954046 15.955946 2.007021 2.537909 2.400032 2.009587 1.544069 1.523472 1.630497 1.541642 1.592578 1.615629 1.605467 1.664528 1.607544 1.693254 1.657728 1.524602 1.432440 1.572148 1.562938 1.568967 1.365732 1.300595 1.258523 1.110730 1.518931 1.468276 1.212142 1.354738 1.320946 1.254091 1.398257 1.360706 1.302156 1.253018 1.205482 1.333159 1.254930 1.308125 1.578541 1.088140 1.645272 1.142466 1.578511 1.607658 1.409433 1.469589 1.411733 1.414351 1.795922 1.475303 1.138498 1.145049 1.220797 1.936582 1.653996 2.015364 1.857550 2.327235 1.623297 1.672257 1.377789 1.409781 1.574606 1.703051 1.407717 1.372720 1.891680 1.449282 1.504352 1.336368 1.279427 1.612927 1.629692 1.230575 1.479747 1.132763 1.229306 1.281833 1.300868 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2.931507 2.859602 3.018341 3.002104 2.820696 2.901435 2.837639 2.685528 2.694081 2.668132 2.695154 2.708105 2.759093 2.928468 2.725498 2.633459 2.745378 3.101388 2.778851 2.807814 2.762980 2.821140 2.811101 3.036733 3.629971 2.970021 3.030222 3.973159 4.732837 5.217334 57.409888 57.408187 57.410614 57.410516 57.401712 57.409762 57.406246 57.405966 57.398719 57.400767 57.400143 57.389385 57.391825 57.396771 57.393591 57.393256 57.396050 57.380950 57.385449 80.073228 80.070013 105.851780 105.842344 9.885247736045D+02 PT5845.900S 2018-04-14T10:14:05.000+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 40 41 O O N N 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 -0.457843 -0.187375 -0.454989 0.019334 0.422789 0.014894 -0.731293 -0.601015 0.478842 0.002299 -0.071608 -0.339822 0.322315 -0.388480 -0.457975 -0.381723 -0.414517 -0.237519 -0.239956 -0.244156 -0.221043 -0.224319 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2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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0.25661 0.51119 0.25558 0.51445 0.27670 0.50291 0.24682 0.49066 0.17430 0.51608 0.27877 0.51416 0.22221 0.50749 0.18206 0.51607 0.24347 0.50743 0.19557 0.51884 0.27754 0.51529 0.25214 0.51581 0.25403 0.51546 0.25199 0.51521 0.25061 0.51573 0.25469 0.51532 0.25124 0.49129 0.17118 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 O O N N 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 -0.448646 -0.244909 -0.440722 -0.011771 0.411467 0.056293 -0.693279 -0.572344 0.466740 0.037903 -0.070474 -0.348894 0.301015 -0.399282 -0.465153 -0.339003 -0.344766 -0.231267 -0.229634 -0.239439 -0.226619 -0.250457 -0.228976 0.234468 0.233227 0.208853 0.250274 0.335042 0.205156 0.263637 0.310456 0.240454 0.297006 0.203621 0.232571 0.230160 0.232556 0.234178 0.229580 0.233447 0.337529 0.00000 -4.42107836e-01 -2.61039056e+00 -1.18720166e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1237 -6.6350 -3.0176 7.3750 -108.7941 -146.7030 -134.8891 -8.5288 4.4668 -4.4544 21.3346 -16.5743 -4.7604 -8.5288 4.4668 -4.4544 38.9827 -136.1131 -20.3903 7.0589 44.9083 -2.2112 -11.1281 -10.6075 -13.8807 13.8282 -5126.2160 -4446.4676 -601.4617 -299.0807 138.0186 -163.6088 -155.9694 4.9958 -61.1745 -1638.0127 -1225.6958 -779.0132 -35.5834 -39.7065 -10.5853 0 -993.4800352 7.086E-9 4.128E-5 15.8617882,-12.3225551,-3.5392331,-6.3409909,3.3209511,-3.3117553 C01 [X(C19H18N2O2)] -0.4421078 -2.6103906 -1.1872017 @ -0.000037770 0.000038085 0.000097265 0.000008877 -0.000013061 0.000015086 0.000126259 0.000035473 0.000042084 -0.000061743 -0.000033329 0.000053358 -0.000053741 0.000086929 0.000074785 -0.000005940 -0.000160443 -0.000070665 0.000052764 -0.000018278 -0.000044963 -0.000015946 0.000026716 0.000086466 0.000001554 0.000019278 0.000070880 0.000049817 0.000014398 -0.000085838 0.000040663 0.000131834 -0.000005593 0.000001687 -0.000090916 -0.000094005 -0.000068939 -0.000028988 0.000034713 -0.000023047 0.000047514 -0.000062553 0.000015958 -0.000016517 -0.000069207 0.000014535 0.000049122 0.000000832 -0.000053747 0.000014908 0.000009877 0.000005284 -0.000015429 0.000057419 0.000013243 -0.000030383 -0.000019550 0.000010332 -0.000014391 0.000019108 0.000029925 0.000004471 -0.000005933 -0.000013021 -0.000035906 -0.000002083 0.000051899 0.000015528 0.000007919 -0.000080673 0.000014251 0.000022010 -0.000019588 0.000007102 -0.000057095 -0.000010869 0.000004948 -0.000012106 -0.000003949 0.000003179 -0.000020793 -0.000011076 -0.000021429 0.000001147 -0.000018406 0.000028510 0.000024929 0.000016355 -0.000018962 -0.000008666 0.000002376 -0.000012136 0.000023123 -0.000000225 0.000006889 0.000003076 -0.000001406 0.000004960 -0.000014091 -0.000016240 0.000001918 -0.000032448 -0.000009908 -0.000005380 0.000005470 0.000013822 -0.000014525 -0.000001791 -0.000001359 -0.000011031 0.000001398 0.000003347 0.000016081 0.000013706 0.000007828 -0.000006239 -0.000009183 0.000010459 0.000000679 -0.000001223 0.000030607 -0.000025430 -0.000046864 288.2154999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000288596 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26076.inp" -scrdir="/scratch/" chk=000288596-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 000288596 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000069 0.015306 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.654090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.5990297145 266 624 266 81 81 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 41 41 41 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 0 288.2154999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523849 0.000000 4.609530 4.052901 0.000000 5.167545 2.343281 2.378203 0.000000 3.468063 3.640607 1.401524 2.837297 0.000000 3.123833 2.411545 2.394088 2.500850 1.383263 0.000000 3.477957 5.003509 2.460865 4.347878 1.522266 2.599244 0.000000 2.519894 2.820422 3.824120 3.845603 2.569118 1.510924 3.166240 0.000000 3.907541 6.041929 2.920874 5.077091 2.545234 3.747633 1.529415 4.398878 0.000000 5.323037 3.540186 1.390629 1.328500 2.441859 2.799700 3.775105 4.305056 4.255722 0.000000 4.151255 1.271900 2.781546 1.424741 2.479771 1.491357 3.935931 2.541107 4.919599 2.386706 0.000000 1.479850 3.362057 4.618887 4.568185 3.443931 2.537027 3.900802 1.549731 4.745081 5.059928 3.306963 0.000000 6.668035 4.783456 2.474008 2.441128 3.784400 4.289972 4.921792 5.796455 5.109516 1.491638 3.760287 6.499488 0.000000 3.387346 6.171932 3.566936 5.378717 3.185425 4.109577 2.555451 4.627996 1.420844 4.692880 5.165851 4.503435 5.533720 0.000000 5.310770 7.192820 3.577770 5.926948 3.589103 4.917562 2.563290 5.674504 1.417746 4.889159 5.997993 6.143445 5.423389 2.448223 0.000000 7.662872 4.997789 3.742193 2.827666 4.928264 5.145861 6.195565 6.597052 6.494296 2.494582 4.249871 7.298820 1.420218 6.864605 6.840377 0.000000 7.220243 6.055408 2.936500 3.742658 4.333622 5.170225 5.121423 6.664421 4.942111 2.561326 4.940015 7.312124 1.421601 5.391918 4.914865 2.449212 0.000000 4.534532 7.397870 4.592643 6.426825 4.483797 5.451824 3.853690 6.013543 2.454178 5.623837 6.386454 5.758212 6.194308 1.411219 2.820644 7.522607 5.781438 0.000000 6.110505 8.273147 4.607291 6.896899 4.785338 6.089492 3.866316 6.856630 2.461262 5.793793 7.081296 7.118678 6.100561 2.831534 1.415718 7.504570 5.343843 2.446233 0.000000 5.790893 8.364486 5.038780 7.118407 5.150912 6.314726 4.371663 7.001683 2.842333 6.119157 7.250639 6.957423 6.457866 2.454385 2.448674 7.824734 5.761587 1.416307 1.412778 0.000000 8.960151 6.370194 4.920484 4.233480 6.200097 6.524837 7.364130 7.990756 7.504194 3.798911 5.656520 8.668132 2.455315 7.865272 7.661149 1.408387 2.824667 8.349882 8.161456 8.492746 0.000000 8.587144 7.230883 4.343032 4.893588 5.742346 6.546825 6.490753 8.049215 6.214055 3.845428 6.193538 8.681533 2.457984 6.622465 6.009750 2.824741 1.411517 6.826270 6.237279 6.644093 2.446092 0.000000 9.376688 7.370339 5.167216 5.094978 6.546973 7.131084 7.495833 8.636840 7.390200 4.331936 6.498080 9.290322 2.841324 7.766903 7.309247 2.448521 2.449300 8.050964 7.613725 7.979016 1.415439 1.413740 0.000000 4.470212 5.537309 2.830869 4.775503 2.151904 3.203883 1.109027 3.762774 2.166933 4.124954 4.461739 4.751751 5.150418 3.458345 2.635161 6.401075 5.276840 4.618615 4.047271 4.858192 7.509286 6.582117 7.592109 0.000000 2.808954 5.052309 3.367761 4.898418 2.138668 2.703881 1.100423 2.698471 2.169374 4.567942 4.180529 3.287872 5.837633 2.820786 3.313436 7.047720 6.146098 4.167310 4.521828 4.864806 8.280926 7.532505 8.497528 1.778890 0.000000 2.747567 3.842411 4.168321 4.649573 2.798105 2.191493 2.870965 1.106254 4.201318 4.902288 3.456437 2.188176 6.368049 4.613622 5.390998 7.278769 7.097322 6.011639 6.632423 6.896421 8.646688 8.497853 9.191999 3.287297 2.164114 0.000000 3.433976 2.419217 4.482728 3.983547 3.377004 2.119767 4.133318 1.106501 5.440556 4.705341 2.589094 2.147468 6.172284 5.711741 6.668818 6.773326 7.196576 7.092320 7.888450 8.073083 8.180174 8.536384 8.973301 4.580239 3.715346 1.791172 0.000000 5.139093 5.073697 1.022763 3.294095 2.083349 3.306559 2.555884 4.642917 2.568162 2.101234 3.803031 5.378051 2.648147 3.354391 2.855477 4.044320 2.575551 4.171623 3.789080 4.358365 5.017168 3.934975 4.978838 2.776584 3.609542 4.835076 5.385639 0.000000 2.133649 3.959562 5.675906 5.505615 4.451166 3.479344 4.782276 2.192760 5.671107 6.095082 4.163471 1.108945 7.548125 5.421464 7.057022 8.287013 8.400064 6.642530 8.037014 7.860080 9.669765 9.768985 10.345193 5.548710 4.015718 2.580901 2.411090 6.439613 0.000000 2.064740 2.869884 4.616937 4.148828 3.687589 2.689275 4.449983 2.184810 5.161933 4.790189 2.979086 1.100358 6.153440 4.775844 6.557154 6.820367 7.050478 5.935548 7.447963 7.183813 8.166291 8.360964 8.860266 5.358526 4.049670 3.094539 2.547722 5.438223 1.795014 0.000000 2.395417 5.527016 3.697807 5.092839 3.073865 3.646439 2.742281 3.966090 2.176370 4.667762 4.671296 3.572427 5.684081 1.097513 3.438540 6.912918 5.790608 2.187354 3.929002 3.453366 8.015898 7.073712 8.092290 3.805272 2.714694 4.088003 5.036143 3.782022 4.472792 3.797152 0.000000 5.956523 7.418093 3.740129 6.099882 3.800420 5.139176 2.768419 5.916203 2.181070 5.036574 6.208565 6.622585 5.517187 3.443938 1.098093 6.895164 5.004922 3.918603 2.179746 3.441697 7.681775 6.048230 7.320375 2.377757 3.574808 5.532972 6.823969 2.993298 7.504790 7.098540 4.344836 0.000000 7.523134 4.291011 4.018199 2.433329 4.985794 4.905525 6.386702 6.254659 6.883458 2.647781 3.770297 6.962060 2.157392 7.222040 7.401484 1.094157 3.427148 8.012755 8.178945 8.462745 2.193371 3.918383 3.452314 6.629646 7.121555 7.023415 6.268461 4.551846 7.874747 6.423051 7.117883 7.462482 0.000000 6.769953 6.315551 2.664565 4.130801 3.971556 5.028098 4.471863 6.455510 4.066561 2.830285 5.111797 7.055761 2.205777 4.554426 3.897860 3.457640 1.097717 4.857725 4.253506 4.722192 3.921415 2.156031 3.428568 4.633075 5.524550 6.764964 7.127855 1.976404 8.152635 6.912148 5.102909 4.047506 4.348588 0.000000 4.676043 7.756711 5.348208 6.927478 5.214739 6.012722 4.727575 6.478670 3.445168 6.238542 6.850973 5.970367 6.793178 2.173421 3.916497 8.043399 6.428811 1.095855 3.439032 2.180007 8.849351 7.414843 8.576465 5.586018 4.911730 6.569508 7.538777 5.028784 6.795679 6.040333 2.516584 5.014440 8.494733 5.582577 0.000000 7.185569 9.192509 5.369631 7.688228 5.668447 7.013647 4.742036 7.822731 3.451553 6.508951 7.970886 8.168333 6.642158 3.927296 2.180108 8.015001 5.719345 3.441417 1.095784 2.179790 8.533881 6.431066 7.838517 4.728877 5.435940 7.552220 8.829381 4.458173 9.082303 8.509578 5.024749 2.506758 8.772546 4.627194 4.347233 0.000000 6.698540 9.336735 6.017635 8.036885 6.211224 7.358392 5.467348 8.047791 3.938025 7.015960 8.235499 7.917219 7.214649 3.446226 3.442931 8.538665 6.396518 2.183096 2.179757 1.095695 9.086730 7.114854 8.455927 5.933799 5.940024 7.962082 9.121025 5.301174 8.802815 8.094848 4.358979 4.347849 9.235605 5.371751 2.512484 2.513330 0.000000 9.769813 6.808308 5.876744 4.869508 7.094989 7.278904 8.328565 8.697547 8.541430 4.665097 6.261370 9.369432 3.445163 8.879525 8.739204 2.171017 3.919947 9.384273 9.254952 9.565716 1.095285 3.439642 2.180472 8.470072 9.207973 9.406662 8.777007 6.053641 10.326750 8.804348 8.968219 8.744913 2.530449 5.016612 9.844488 9.627046 10.148959 0.000000 9.151759 8.193277 5.002275 5.865498 6.372811 7.312709 6.917616 8.791487 6.440669 4.731376 7.105895 9.388647 3.447904 6.840988 6.020438 3.920028 2.173640 6.849160 6.033000 6.459587 3.440329 1.095353 2.179628 6.966873 7.983736 9.161758 9.359512 4.407546 10.488678 9.119796 7.423174 6.052177 5.013556 2.468598 7.441008 6.061932 6.794749 4.347261 0.000000 10.440045 8.412108 6.240617 6.163292 7.627437 8.226587 8.533377 9.732191 8.361428 5.427386 7.574314 10.373903 3.936872 8.722801 8.184529 3.441597 3.441454 8.906493 8.382905 8.742904 2.183323 2.179550 1.095548 8.598853 9.550771 10.283275 10.059424 5.995923 11.429705 9.924390 9.087886 8.173969 4.363097 4.326711 9.404044 8.510124 9.127365 2.515645 2.511509 0.000000 0.990256 5.237486 5.154427 5.923499 3.907180 3.670107 3.566200 2.839928 4.022306 6.013369 4.862891 2.028483 7.374418 3.623355 5.355561 8.427446 7.859411 4.744921 6.173791 5.920550 9.727661 9.242788 10.097844 4.443692 2.670804 2.684175 3.740619 5.601709 2.315728 2.876724 2.780242 5.945208 8.311567 7.328208 4.938394 7.214933 6.827964 10.564892 9.757696 11.163650 0.000000 C19H18N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,12,7,9,13,6,5,10,11,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:41OO1NN2C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s4;s2s4s6;s1s8;s10;s9;s9;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s7;s7;s8;s8;s3;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893717 0.2063370 0.1312055 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= 15225 NPrTT= 78352 LenC2= 13257 LenP2D= 41810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.59D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.066418647494 -992.395220034748 0.671198612746 -993.147628957910 -0.752408923162 -993.456046231539 -0.308417273629 -993.462603236534 -0.006557004995 -993.478253466040 -0.015650229506 -993.479943405179 -0.001689939139 -993.479999278021 -0.000055872842 -993.480011085479 -0.000011807458 -993.480014586922 -0.000003501443 -993.479997962650 0.000016624272 -993.479913500116 0.000084462534 -993.479998348331 -0.000084848215 -993.480004694471 -0.000006346141 -993.480004805594 -0.000000111123 -993.480004843488 -0.000000037895 -993.480004845568 -0.000000002080 -993.480004845886 -0.000000000318 -993.480004845899 -0.000000000013 -993.480004846 19 9.885248944851e+02 -5.910248920453e+03 2.129644991408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062428. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.79D+02 1.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.94D+02 2.25D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.69D-01 6.67D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.10D-04 1.62D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.17D-08 2.43D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.27D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.39D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.481 28.338 279.062 -3.698 4.024 143.582 423.056 63.508 605.915 -4.654 39.290 279.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4509.500S 2018-04-14T10:33:02.000+02:00 -18.76847 -18.71488 -14.06506 -13.98860 -9.99721 -9.98180 -9.97400 -9.94698 -9.93367 -9.93251 -9.93012 -9.92642 -9.92181 -9.92104 -9.92065 -9.92044 -9.91980 -9.91882 -9.91727 -9.91578 -9.91170 -9.91087 -9.90489 -0.93740 -0.93126 -0.91081 -0.82493 -0.79169 -0.78958 -0.75410 -0.71821 -0.70445 -0.68743 -0.68647 -0.67278 -0.64177 -0.61114 -0.58300 -0.56359 -0.55904 -0.55080 -0.54976 -0.53426 -0.51120 -0.48807 -0.47217 -0.46831 -0.44881 -0.43369 -0.43153 -0.41839 -0.41468 -0.40687 -0.40442 -0.39753 -0.38595 -0.38440 -0.38399 -0.37915 -0.37869 -0.36538 -0.35320 -0.33799 -0.33502 -0.33399 -0.32465 -0.32019 -0.31910 -0.31368 -0.31171 -0.30908 -0.28212 -0.27487 -0.24056 -0.23920 -0.23505 -0.23244 -0.22462 -0.21298 -0.19928 -0.18267 -0.08725 -0.06087 -0.05451 -0.05053 -0.04490 -0.01242 0.02504 0.03632 0.06288 0.07478 0.08182 0.09134 0.09646 0.10080 0.11026 0.11372 0.11878 0.12016 0.12381 0.12668 0.13166 0.13878 0.14187 0.14769 0.14937 0.16100 0.16489 0.16669 0.17195 0.17275 0.18556 0.19253 0.19618 0.20362 0.21084 0.21234 0.21656 0.22499 0.22751 0.23643 0.24598 0.25568 0.26018 0.26196 0.26612 0.26990 0.27698 0.27761 0.28028 0.29222 0.30244 0.31019 0.31413 0.31797 0.32017 0.32514 0.32922 0.33752 0.33970 0.34558 0.34857 0.35374 0.35824 0.36072 0.36223 0.36918 0.37674 0.38146 0.38286 0.38561 0.39143 0.39427 0.39779 0.40046 0.40723 0.41127 0.41470 0.41732 0.42185 0.42719 0.43856 0.44483 0.45378 0.46562 0.47484 0.48053 0.48675 0.49368 0.50140 0.52107 0.52311 0.54618 0.55163 0.56312 0.57060 0.58515 0.58834 0.59363 0.60569 0.61116 0.61342 0.62412 0.63914 0.64198 0.65388 0.65946 0.68763 0.69728 0.71121 0.72348 0.73154 0.74431 0.75687 0.79971 0.80953 0.81572 0.82118 0.82720 0.84147 0.86309 0.88797 0.90287 0.90453 0.91499 0.92134 0.92980 0.93268 0.94864 0.95582 0.98215 0.98861 1.00083 1.01291 1.01480 1.02758 1.04143 1.04942 1.07180 1.10181 1.10533 1.10749 1.11865 1.12900 1.14942 1.15319 1.17853 1.18190 1.19135 1.23123 1.23964 1.27721 1.30157 1.33145 1.35851 1.39016 1.39945 1.43760 1.47928 1.49388 1.53119 1.65011 1.75721 22.27763 22.33725 22.41367 22.50056 22.52992 22.53548 22.54338 22.54696 22.56437 22.59318 22.62764 22.65074 22.66203 22.67273 22.67687 22.67926 22.75461 22.76764 22.77073 31.48866 31.57274 41.46880 41.59930 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 O O N N 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 -0.448601 -0.244898 -0.441011 -0.011875 0.411720 0.056324 -0.693542 -0.572085 0.466704 0.038067 -0.070463 -0.349188 0.300999 -0.399091 -0.465207 -0.338966 -0.344843 -0.231273 -0.229587 -0.239494 -0.226609 -0.250476 -0.228997 0.234568 0.233275 0.208772 0.250240 0.335076 0.205184 0.263717 0.310395 0.240478 0.297025 0.203628 0.232555 0.230156 0.232584 0.234171 0.229583 0.233462 0.337523 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 O O N N C C C C C C C C C C C C C C C C C C C -0.111078 -0.244898 -0.105935 -0.011875 0.411720 0.056324 -0.225699 -0.113073 0.466704 0.038067 -0.070463 0.119713 0.300999 -0.088696 -0.224729 -0.041941 -0.141215 0.001282 0.000569 -0.006910 0.007562 -0.020893 0.004465 0.00000 -6.68445524e-01 2.60151630e+00 1.09821923e+00 2.62480678e+02 2.83380496e+01 2.79061683e+02 -3.69798373e+00 4.02392675e+00 1.43581727e+02 -8.0960 -3.1889 -2.7443 -0.0008 -0.0007 -0.0006 20.3975 26.0253 30.4495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1815 26.0141 30.4405 50.8829 55.8880 64.4925 92.6349 109.9552 118.4559 166.7034 169.4012 199.6632 217.1456 238.2294 287.1985 288.5429 315.1485 340.5198 368.7526 384.0915 398.8237 407.8913 455.1520 458.8629 505.4162 520.6778 538.0771 552.6302 580.0152 615.5757 616.3569 636.3218 650.7757 677.8056 685.0282 703.8779 714.0560 721.7076 762.5789 777.4127 793.9725 823.5919 826.7155 849.3756 871.1932 888.6291 914.5376 927.5879 933.2498 946.3897 956.2193 985.7111 988.4365 988.8467 990.6066 1010.1971 1013.6333 1022.1697 1026.0681 1027.7723 1034.5069 1056.9818 1084.9253 1089.5166 1136.1316 1154.4456 1173.3278 1173.8315 1179.1169 1194.7413 1196.9647 1204.0457 1229.0427 1241.4995 1297.2899 1306.5166 1319.3232 1321.2953 1334.3823 1337.1369 1340.9203 1369.7723 1381.5748 1387.0649 1427.4370 1441.4283 1443.5326 1453.7060 1460.0567 1473.1860 1484.0158 1484.6594 1545.1903 1566.4760 1591.0290 1596.5073 1611.6489 1613.4162 1642.4585 2980.6581 2982.9501 2996.3784 3053.0284 3090.5955 3109.2788 3109.3274 3110.2854 3118.7301 3132.7016 3133.2988 3145.5305 3146.9269 3161.9135 3163.5804 3172.7235 3514.6507 3563.2654 3.9032 5.1142 5.0286 5.5577 4.3742 5.2920 5.4755 6.1710 5.7669 2.8229 4.8659 4.5578 5.1059 3.8863 5.8810 1.2549 6.1439 1.9092 4.2392 2.7011 2.7802 2.8960 3.7765 3.7898 3.8921 4.4350 5.7324 5.5128 3.7216 6.4152 6.3422 3.4705 1.6195 4.3101 4.6905 1.5159 2.7148 2.5246 2.0255 4.1062 2.9112 3.8433 3.1007 1.2614 1.2493 5.4797 1.8771 2.1113 1.4763 1.6062 2.6719 1.4495 4.9228 4.8551 1.4257 2.4808 1.3876 1.6622 2.3230 2.3404 2.0049 2.3912 1.6056 1.6110 1.5193 3.7048 1.0874 1.0667 1.3789 1.1556 1.1541 2.1574 2.5996 1.2569 1.7344 1.6128 1.8888 1.3297 1.5520 1.2812 1.7186 1.2784 7.6158 8.6129 2.7538 1.4464 1.5179 1.7167 1.6464 1.0914 2.2186 2.3231 3.9886 7.7321 6.0068 5.4325 5.8918 5.9784 6.6772 1.0662 1.0687 1.0617 1.1009 1.0907 1.0887 1.0972 1.0882 1.0902 1.0899 1.0867 1.0952 1.0922 1.0963 1.1012 1.0995 1.0772 1.0664 0.0009 0.0020 0.0027 0.0085 0.0080 0.0130 0.0277 0.0440 0.0477 0.0462 0.0823 0.1071 0.1418 0.1300 0.2858 0.0616 0.3595 0.1304 0.3396 0.2348 0.2606 0.2839 0.4609 0.4701 0.5858 0.7084 0.9779 0.9920 0.7377 1.4323 1.4196 0.8279 0.4041 1.1667 1.2968 0.4425 0.8155 0.7747 0.6940 1.4622 1.0813 1.5359 1.2486 0.5362 0.5587 2.5494 0.9250 1.0703 0.7576 0.8476 1.4394 0.8298 2.8337 2.7971 0.8243 1.4916 0.8400 1.0232 1.4409 1.4566 1.2642 1.5740 1.1135 1.1267 1.1554 2.9091 0.8821 0.8660 1.1295 0.9718 0.9742 1.8427 2.3136 1.1414 1.7197 1.6221 1.9371 1.3677 1.6282 1.3497 1.8207 1.4132 8.5648 9.7632 3.3059 1.7706 1.8635 2.1375 2.0679 1.3956 2.8787 3.0170 5.6109 11.1788 8.9587 8.1582 9.0165 9.1691 10.6129 5.5812 5.6029 5.6162 6.0461 6.1384 6.2011 6.2501 6.2021 6.2474 6.3017 6.2858 6.3845 6.3727 6.4575 6.4932 6.5211 7.8395 7.9773 0.1572 2.9425 0.3280 4.7136 0.2892 2.7133 0.7600 1.4876 6.9682 3.4468 3.0423 3.5152 4.0467 5.8280 3.1697 167.4311 5.7472 35.1891 4.4817 3.3456 0.2106 0.2536 4.7776 0.3575 10.9694 14.1857 7.4003 4.3150 2.0636 0.1081 0.5032 11.9681 19.9853 2.1415 0.8369 118.4146 25.0032 33.7613 43.7837 26.6787 11.9776 4.5160 12.3917 0.7283 2.1039 3.3101 6.2751 37.4187 4.0189 6.2519 14.1739 1.0870 0.3556 0.5747 0.3241 37.8378 10.0544 23.9155 10.2291 22.5845 8.9773 22.1688 10.8210 12.7651 17.5635 16.4618 0.7760 3.2229 3.0567 0.7442 9.0023 3.9219 10.7868 22.4887 37.1876 15.2207 19.2387 8.9210 2.8705 7.6909 9.4493 16.2792 0.3940 0.6568 26.1597 41.0437 31.5257 138.0345 68.9523 13.7092 10.1650 36.5976 440.0565 88.0219 1.7822 29.3526 19.1363 2.4547 168.8766 64.6216 18.0284 73.8575 7.7209 8.1879 25.6558 9.4201 8.9140 6.3054 3.8063 1.0602 21.8636 23.3894 12.5747 31.8346 22.1955 57.2402 4.4675 8 8 7 7 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 -0.03 -0.01 0.05 -0.01 0.04 -0.06 0.01 0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.03 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.05 0.02 0.00 0.02 -0.04 -0.03 -0.01 0.00 0.02 -0.05 -0.02 0.00 -0.19 0.08 -0.01 0.25 -0.07 -0.04 -0.04 -0.03 0.00 -0.08 -0.06 -0.03 -0.07 -0.01 -0.02 -0.18 0.09 -0.03 0.25 0.04 -0.04 0.04 0.03 0.04 0.00 0.02 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.04 0.00 0.02 -0.03 0.00 -0.02 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