Gaussian 09 GINC-KIMIK2133 CBGUSER 000036349 EM64L-G09RevD.01 5-May-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3838.inp" -scrdir="/scratch/" chk=000036349.chk nprocshared=8 mem=31GB #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 000036349 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 6 10 22 23 22 7 10 11 22 31 7 8 9 12 13 14 15 11 25 26 16 27 17 28 18 29 19 30 20 32 20 33 21 34 21 35 36 37 24 38 39 40 41 42 1.3622 1.3462 1.3666 1.432 1.2266 1.3713 1.2924 1.4448 1.379 1.0156 1.3728 1.4344 1.4297 1.399 1.399 1.3982 1.3981 1.5056 1.0947 1.0955 1.3949 1.0824 1.3949 1.0877 1.395 1.0879 1.3948 1.0877 1.3949 1.0861 1.395 1.0861 1.3948 1.0861 1.395 1.0861 1.086 1.086 1.5138 1.0956 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 22 7 11 11 22 1 1 7 4 4 6 6 6 12 7 7 14 1 1 4 5 5 5 10 10 25 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 2 3 2 2 2 24 24 38 23 23 23 40 40 41 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 23 10 22 31 31 7 8 8 6 9 9 12 13 13 14 15 15 4 11 11 10 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37 3 5 5 24 38 39 38 39 39 40 41 42 41 42 42 102.194 115.8447 101.8914 123.7182 118.2323 118.0436 107.9258 115.8356 136.2386 110.021 124.0614 125.9176 120.3333 120.2517 119.4149 120.2295 120.2359 119.5346 117.9678 114.6644 127.3678 111.8713 107.4757 109.3616 109.6184 110.154 108.2577 120.2946 122.537 117.1343 120.2956 121.3134 118.3895 120.2361 120.7637 119.0001 120.2328 120.7417 119.0255 119.9967 120.0344 119.9672 119.9952 120.0177 119.9871 119.9929 120.0084 119.9986 120.0 120.007 119.9929 120.003 120.0019 119.9951 120.0035 120.0008 119.9957 124.588 109.6754 125.7366 109.0091 109.4488 109.4486 109.7486 109.754 109.4172 110.9571 110.6024 110.6027 108.85 108.8427 106.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 23 23 22 22 22 10 10 7 7 22 22 22 31 31 31 11 11 31 31 1 1 8 8 1 1 7 7 4 4 6 6 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 1 1 1 4 4 4 8 8 27 27 8 8 28 28 9 9 29 29 9 9 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 2 2 2 38 38 38 39 39 39 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 23 23 23 23 23 23 23 23 23 6 6 10 10 22 22 23 23 23 7 7 10 10 11 11 11 11 11 11 22 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 7 8 4 11 3 5 24 38 39 6 9 1 11 10 25 26 10 25 26 2 3 2 3 4 9 4 9 12 13 12 13 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 5 25 26 5 25 26 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18 37 40 41 42 40 41 42 40 41 42 -0.0107 179.9803 0.0008 -179.9783 0.0038 -179.9952 179.9999 -59.9565 59.9498 -0.0156 -179.9827 0.0093 179.9854 -88.5288 151.0947 33.7867 90.5648 -29.8118 -147.1197 179.9995 0.0005 0.9043 -179.0946 0.0172 179.9835 -179.9712 -0.0049 150.0183 -29.9322 -29.994 150.0554 -90.0309 89.9506 90.0073 -90.0111 -179.948 -2.1328 0.003 177.8181 179.9568 -0.5005 0.0058 179.5485 179.9911 0.1145 0.0094 -179.8672 -179.9838 0.008 -0.0022 179.9897 89.9717 -150.9098 -31.8899 -90.0051 29.1134 148.1333 -0.0066 179.5219 -177.9369 1.5916 -0.0111 179.9079 -179.567 0.352 -0.0124 -179.9949 179.8664 -0.1161 -0.0021 -179.9936 -179.9941 0.0144 0.0013 179.9099 -179.5275 0.3811 0.0075 -179.9011 -179.9115 0.1799 0.0081 -179.9997 179.9906 -0.0172 -0.0009 -179.9931 179.9907 -0.0016 179.9954 -59.1007 59.1006 60.1371 -178.9591 -60.7577 -60.1432 60.7606 178.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13487 LenP2D= 41821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00279 0.00340 0.00582 0.00730 0.01247 0.01487 0.01650 0.01917 0.01984 0.02051 0.02054 0.02104 0.02128 0.02132 0.02137 0.02141 0.02144 0.02150 0.02153 0.02154 0.02156 0.02156 0.02158 0.02159 0.02160 0.02176 0.02179 0.02305 0.02793 0.03765 0.04410 0.05257 0.05329 0.05490 0.05669 0.05819 0.06575 0.06919 0.10272 0.10989 0.12978 0.13570 0.15358 0.15895 0.15989 0.15997 0.15999 0.15999 0.16000 0.16001 0.16008 0.16011 0.16023 0.16048 0.16077 0.16150 0.20626 0.21881 0.21993 0.22001 0.22014 0.22067 0.22095 0.22399 0.23485 0.23597 0.23718 0.24342 0.25057 0.25084 0.25162 0.25728 0.26729 0.28760 0.30945 0.31876 0.34029 0.34169 0.34240 0.34242 0.34285 0.34413 0.34429 0.34953 0.35099 0.35124 0.35228 0.35269 0.35270 0.35274 0.35277 0.35279 0.35374 0.35550 0.38315 0.38818 0.40536 0.41915 0.42116 0.42192 0.42273 0.43547 0.44311 0.45065 0.45961 0.46099 0.46199 0.46307 0.46444 0.46505 0.46519 0.47207 0.48501 0.49479 0.51077 0.53645 0.56493 0.66149 0.91235 RFO step: Lambda=-1.13425260D-08. 1 2 0.00106197 0.00000076 0.00000047 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.69575 2.66636 2.65629 2.81747 2.37781 2.69429 2.50226 2.77591 2.60882 1.92885 2.65006 2.76949 2.78828 2.68986 2.69111 2.68766 2.68736 2.83291 2.08724 2.08554 2.66393 2.06807 2.66396 2.06836 2.66474 2.06817 2.66601 2.06909 2.67429 2.07027 2.67328 2.07012 2.67342 2.07059 2.67394 2.07074 2.07014 2.07050 2.88270 2.08860 2.08823 2.08877 2.08524 2.08530 1.83584 2.00792 1.85771 2.12241 2.09413 2.06664 1.86518 2.01337 2.40266 1.89940 2.07839 2.30444 2.11708 2.09083 2.07456 2.07206 2.13787 2.07235 1.96623 2.07270 2.24380 1.96982 1.93202 1.86106 1.87304 1.92887 1.89858 2.10083 2.09207 2.09007 2.10262 2.08083 2.09972 2.10549 2.06995 2.10770 2.10264 2.09339 2.08689 2.10207 2.08576 2.09529 2.10021 2.08756 2.09542 2.09911 2.08944 2.09463 2.10139 2.08673 2.09500 2.08590 2.09831 2.09894 2.08509 2.09992 2.09813 2.17729 1.90491 2.20098 1.86033 1.89478 1.89484 1.96173 1.96277 1.88734 1.91548 1.93590 1.93637 1.89127 1.89113 1.89248 0.02257 -3.06349 -0.00905 -3.12087 -0.01121 3.12555 3.12414 -1.04204 1.00585 0.02269 -3.07744 -0.00810 3.10011 -2.10119 2.08226 0.01986 1.03846 -1.06128 -3.12368 3.13369 -0.01281 -0.00599 3.13069 -0.02816 3.06463 3.03888 -0.15151 2.61397 -0.48633 -0.44867 2.73422 -0.47321 2.62206 2.72124 -0.46668 -3.11953 -0.00074 -0.01885 3.09994 3.11846 -0.01756 0.01715 -3.11887 3.12219 -0.00961 0.02516 -3.10664 -3.11777 -0.00132 -0.02252 3.09394 1.39449 -2.75549 -0.68774 -1.71197 0.42124 2.48899 0.00646 3.13549 -3.11235 0.01667 -0.00302 3.13991 3.13294 -0.00732 -0.00963 3.13559 3.12196 -0.01600 0.00437 3.13440 -3.11217 0.01785 0.00791 3.14021 -3.12105 0.01126 -0.00962 3.14126 3.13063 -0.00167 -0.00890 -3.14007 3.12905 -0.00212 0.01152 -3.14049 -3.11845 0.01273 3.14005 -1.05386 1.05066 1.06626 -3.12766 -1.02314 -1.06867 1.02060 3.12512 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00010 -0.00010 2.69579 2.66628 2.65629 2.81757 2.37779 2.69433 2.50225 2.77588 2.60884 1.92885 2.65007 2.76950 2.78824 2.68986 2.69111 2.68767 2.68736 2.83296 2.08723 2.08554 2.66393 2.06806 2.66397 2.06835 2.66473 2.06818 2.66601 2.06909 2.67429 2.07027 2.67327 2.07012 2.67342 2.07059 2.67394 2.07074 2.07014 2.07050 2.88269 2.08859 2.08822 2.08876 2.08524 2.08530 1.83587 2.00786 1.85769 2.12244 2.09412 2.06662 1.86513 2.01328 2.40279 1.89941 2.07836 2.30447 2.11714 2.09078 2.07454 2.07205 2.13788 2.07234 1.96625 2.07264 2.24384 1.96984 1.93194 1.86111 1.87309 1.92880 1.89861 2.10083 2.09209 2.09003 2.10263 2.08085 2.09969 2.10550 2.06995 2.10769 2.10264 2.09339 2.08688 2.10209 2.08575 2.09528 2.10022 2.08753 2.09543 2.09912 2.08943 2.09464 2.10139 2.08673 2.09501 2.08588 2.09831 2.09896 2.08508 2.09992 2.09813 2.17730 1.90488 2.20099 1.86030 1.89475 1.89479 1.96176 1.96279 1.88739 1.91549 1.93591 1.93636 1.89127 1.89114 1.89248 0.02249 -3.06351 -0.00896 -3.12077 -0.01138 3.12533 3.12466 -1.04150 1.00639 0.02270 -3.07755 -0.00817 3.10003 -2.09988 2.08354 0.02113 1.03923 -1.06054 -3.12295 3.13336 -0.01320 -0.00578 3.13084 -0.02812 3.06482 3.03883 -0.15142 2.61427 -0.48600 -0.44826 2.73466 -0.47312 2.62206 2.72116 -0.46684 -3.11951 -0.00074 -0.01887 3.09990 3.11845 -0.01758 0.01717 -3.11885 3.12216 -0.00963 0.02522 -3.10658 -3.11775 -0.00138 -0.02258 3.09380 1.39506 -2.75496 -0.68719 -1.71139 0.42177 2.48954 0.00646 3.13551 -3.11234 0.01671 -0.00302 3.13989 3.13294 -0.00733 -0.00962 3.13559 3.12196 -0.01602 0.00439 3.13439 -3.11208 0.01792 0.00792 3.14022 -3.12106 0.01124 -0.00963 3.14126 3.13063 -0.00166 -0.00896 -3.14009 3.12901 -0.00212 0.01156 -3.14048 -3.11838 0.01276 3.14002 -1.05390 1.05062 1.06626 -3.12765 -1.02314 -1.06878 1.02050 3.12501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004865 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.316336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 6 10 22 23 22 7 10 11 22 31 7 8 9 12 13 14 15 11 25 26 16 27 17 28 18 29 19 30 20 32 20 33 21 34 21 35 36 37 24 38 39 40 41 42 1.4265 1.411 1.4056 1.4909 1.2583 1.4258 1.3241 1.4689 1.3805 1.0207 1.4024 1.4656 1.4755 1.4234 1.4241 1.4222 1.4221 1.4991 1.1045 1.1036 1.4097 1.0944 1.4097 1.0945 1.4101 1.0944 1.4108 1.0949 1.4152 1.0955 1.4146 1.0955 1.4147 1.0957 1.415 1.0958 1.0955 1.0957 1.5255 1.1052 1.105 1.1053 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 22 7 11 11 22 1 1 7 4 4 6 6 6 12 7 7 14 1 1 4 5 5 5 10 10 25 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 2 3 2 2 2 24 24 38 23 23 23 40 40 41 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 23 10 22 31 31 7 8 8 6 9 9 12 13 13 14 15 15 4 11 11 10 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37 3 5 5 24 38 39 38 39 39 40 41 42 41 42 42 105.1859 115.0453 106.4389 121.6051 119.9851 118.4098 106.8669 115.3574 137.6621 108.8274 119.0831 132.0346 121.2997 119.7956 118.8634 118.7201 122.4911 118.7369 112.6566 118.757 128.5601 112.8621 110.6969 106.6312 107.3173 110.5161 108.7808 120.3686 119.8666 119.752 120.4715 119.2228 120.305 120.6359 118.5996 120.762 120.4722 119.9421 119.5701 120.4399 119.5051 120.0511 120.3333 119.6082 120.0585 120.2703 119.7159 120.0135 120.4009 119.5611 120.0347 119.5131 120.2242 120.2605 119.4667 120.3165 120.2141 124.7493 109.1432 126.1068 106.589 108.5628 108.5663 112.3987 112.4584 108.1368 109.7491 110.9188 110.9461 108.3618 108.354 108.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 23 23 22 22 22 10 10 7 7 22 22 22 31 31 31 11 11 31 31 1 1 8 8 1 1 7 7 4 4 6 6 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 1 1 1 4 4 4 8 8 27 27 8 8 28 28 9 9 29 29 9 9 30 30 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 2 2 2 38 38 38 39 39 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 23 23 23 23 23 23 23 23 6 6 10 10 22 22 23 23 23 7 7 10 10 11 11 11 11 11 11 22 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 8 4 11 3 5 24 38 39 6 9 1 11 10 25 26 10 25 26 2 3 2 3 4 9 4 9 12 13 12 13 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 5 25 26 5 25 26 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18 37 40 41 42 40 41 42 40 41 1.2931 -175.5249 -0.5187 -178.8128 -0.6424 179.081 178.9998 -59.7043 57.6308 1.2999 -176.3241 -0.4644 177.623 -120.3892 119.3045 1.1379 59.4995 -60.8069 -178.9735 179.5471 -0.7342 -0.3432 179.3755 -1.6137 175.5903 174.1152 -8.6809 149.7695 -27.8647 -25.7068 156.659 -27.1128 150.2327 155.9157 -26.7388 -178.736 -0.0425 -1.0803 177.6132 178.6746 -1.0062 0.9828 -178.698 178.8883 -0.5508 1.4417 -177.9973 -178.6351 -0.0756 -1.2901 177.2694 79.8982 -157.8778 -39.4046 -98.0885 24.1356 142.6088 0.3704 179.6504 -178.3246 0.9554 -0.1729 179.9034 179.5044 -0.4193 -0.5516 179.6563 178.8753 -0.9168 0.2504 179.5877 -178.3144 1.0229 0.453 179.921 -178.823 0.6449 -0.5513 179.9809 179.372 -0.0957 -0.5101 -179.9127 179.2814 -0.1212 0.6601 -179.9366 -178.674 0.7292 179.9119 -60.3819 60.1982 61.0922 -179.2016 -58.6215 -61.2303 58.4759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723039 0.000000 3.332666 2.296780 0.000000 2.261528 5.204494 4.715648 0.000000 3.175242 2.244596 2.319932 3.294208 0.000000 1.362205 5.733418 4.550730 2.248108 4.260089 0.000000 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8.979714 4.685555 5.380693 3.447035 5.349162 6.874451 8.235712 2.169941 3.919253 6.436355 4.736105 1.095539 3.439228 6.910651 5.366992 2.180755 6.439316 9.576140 11.303140 12.226764 8.871394 8.286949 2.492379 5.013664 7.117118 4.141482 9.246779 0.000000 4.877660 7.947115 7.160211 6.867193 7.358530 4.669401 6.012549 3.449200 6.841515 6.278299 7.143310 3.921757 2.171002 8.208124 6.598445 3.439339 1.095460 9.176664 7.773022 2.180289 8.990855 7.341032 8.366633 9.241878 8.146748 6.931251 5.015723 2.503258 8.613900 5.677521 7.783372 4.347674 0.000000 6.863085 10.119631 10.152197 4.940658 8.115802 5.975919 4.665234 6.832241 3.450195 6.251974 7.323523 6.588774 8.203671 2.172738 3.920598 7.768567 9.175142 1.095707 3.438730 8.989922 2.180075 9.462282 11.585392 12.243241 6.996293 8.121179 5.661346 8.616222 2.513102 5.015039 7.801583 7.869103 10.211620 0.000000 6.657861 10.313049 10.508699 5.875626 8.767982 5.312972 4.708925 5.322470 3.448157 6.857854 8.290451 4.712839 6.421288 3.917312 2.171738 5.362640 6.909920 3.438840 1.095788 6.444768 2.180618 9.848490 11.587262 12.097809 8.551133 8.984164 4.103829 7.099681 5.011373 2.491783 8.461762 5.318121 7.873200 4.347254 0.000000 6.136174 10.058430 9.226900 7.695097 9.096771 5.407001 6.524297 3.941784 6.912435 7.463674 8.610357 3.443945 3.442863 8.199681 6.366103 2.182558 2.182466 8.888554 7.235580 1.095473 8.462858 9.346794 10.660387 11.544060 9.467334 8.483951 4.343704 4.348855 8.789078 5.490609 9.458307 2.515256 2.515384 9.912655 7.135500 0.000000 7.666574 11.161219 11.348098 6.205862 9.370757 6.466621 5.418344 6.889463 3.943678 7.442657 8.740321 6.340463 8.186363 3.443308 3.444596 7.220634 8.882310 2.183284 2.182438 8.456969 1.095660 10.630578 12.566709 13.104249 8.680412 9.524871 5.452088 8.779789 4.353979 4.343176 9.003714 7.120053 9.910730 2.515855 2.514859 9.223574 0.000000 6.509645 2.119816 2.730300 7.348236 3.958236 7.814963 8.241333 8.589629 9.553378 6.258971 5.104594 10.003703 8.116695 10.171656 10.375186 10.863767 9.161417 11.472599 11.652221 10.493408 12.165648 2.704889 1.105238 2.198514 5.622158 4.935204 10.520986 7.065509 9.735708 10.126446 4.303285 11.937439 9.048984 12.044810 12.344105 11.332673 13.197705 0.000000 5.795549 2.119716 2.694482 7.033807 3.958413 7.003786 7.650951 7.542471 8.970204 5.904377 5.095672 8.962150 6.863650 9.806321 9.599859 9.675972 7.779290 11.097021 10.914355 9.157042 11.612007 2.689571 1.105043 2.199103 5.896770 4.919757 9.611208 5.775976 9.545649 9.184264 4.317754 10.768244 7.554694 11.804122 11.493751 9.927802 12.652993 1.789704 0.000000 8.006068 3.391282 4.902614 8.865032 5.659471 9.120288 9.574903 9.741664 10.755959 7.906631 7.022407 11.153935 9.107918 11.491283 11.335114 11.893112 10.006151 12.684379 12.541901 11.377416 13.182227 4.578326 2.165240 1.105327 7.622739 7.053098 11.760749 8.037168 11.224507 10.953279 5.654387 12.979268 9.743832 13.326695 13.079707 12.127354 14.158814 2.545887 2.547543 0.000000 6.936196 2.673558 4.677770 7.667052 4.785570 7.886652 8.268571 8.522872 9.341519 6.849481 6.210571 9.902388 7.979762 10.115310 9.818293 10.676161 8.928403 11.239356 10.971564 10.243580 11.643643 3.998051 2.178683 1.103461 6.868076 6.458529 10.474169 6.965140 9.954606 9.424905 4.569301 11.740754 8.767133 11.919947 11.462150 11.031048 12.590238 3.113079 2.547075 1.791038 0.000000 7.541835 2.672445 4.697966 7.954647 4.783775 8.613758 8.816013 9.461092 9.901020 7.155804 6.216309 10.852980 9.079376 10.467828 10.575904 11.762505 10.154858 11.608215 11.704000 11.453277 12.193833 4.007281 2.179052 1.103494 6.631985 6.469069 11.313459 8.066184 10.134897 10.343676 4.553626 12.820632 10.083132 12.156121 12.312953 12.310205 13.135492 2.547610 3.113676 1.790976 1.790334 0.000000 0.3004107 0.1171682 0.0928560 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13111 LenP2D= 40340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1068.18149996058 -1068.17997903533 0.001520925254 -1068.47383891316 -0.293859877828 -1068.42191555641 0.051923356747 -1068.57659196598 -0.154676409566 -1068.59166511997 -0.015073153993 -1068.59292556978 -0.001260449807 -1068.59310357486 -0.000178005082 -1068.59314005906 -0.000036484198 -1068.59317439672 -0.000034337662 -1068.59317374595 0.000000650772 -1068.59317490614 -0.000001160194 -1068.59317496574 -0.000000059594 -1068.59317499984 -0.000000034106 -1068.59317500236 -0.000000002516 -1068.59317500247 -0.000000000113 -1068.59317500253 -0.000000000064 -1068.59317500 17 1.065338396816e+03 -6.325688449210e+03 2.275022707296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67319387e-01 -2.18530837e-01 4.65190475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 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 0.014670582 0.018884423 -0.004239276 0.003376371 -0.030120646 0.008666053 -0.004432462 0.045174022 -0.013591670 -0.003451436 -0.028140147 -0.000678477 0.012737466 -0.007266708 0.007632899 -0.028638875 0.021257603 0.013473968 -0.020388101 0.015307173 0.008271660 -0.005897489 -0.005253487 0.001947878 -0.013676238 -0.008516828 0.006685392 0.086266392 -0.025019461 -0.045400415 -0.006584589 -0.001091770 -0.002375761 -0.015600911 0.002000529 -0.001678716 0.013500887 0.008802878 0.003354509 -0.005161745 -0.000971728 -0.009414913 0.004142320 -0.001166579 0.009796323 -0.007440720 0.000254266 0.000070786 0.006190817 0.005352411 0.001465111 -0.008129254 -0.001384135 -0.006969094 -0.001134547 -0.002226000 0.010192120 -0.006363033 0.013071670 0.003763952 -0.011401640 -0.004464860 0.005155879 -0.014467059 -0.029403464 -0.007611004 0.016265373 0.015867284 0.012632366 -0.001808315 -0.009830765 0.000056410 -0.003405167 -0.003747285 -0.003503314 0.000211294 0.005186703 -0.001752156 -0.000460715 -0.008959112 -0.001474680 0.004785115 -0.004093578 -0.001564726 0.003097620 0.001508089 -0.005104363 0.005665117 0.001535246 0.001132347 0.001499648 -0.002653403 0.003494180 -0.006368865 0.000283276 -0.000450645 0.004132770 0.004557973 0.001533208 -0.005132625 -0.000846613 -0.004161549 -0.000506255 -0.001325865 0.006404795 -0.002757218 0.006117495 0.001568275 -0.005975286 -0.002321053 0.002470166 0.000888042 0.006356539 -0.004946062 -0.003780423 0.007220908 -0.000138260 0.003420639 0.005025736 0.002395143 -0.003010801 -0.001731858 0.005686056 0.005123313 -0.003228880 -0.002794394 0.086266392 0.013170260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.63076134477 -1068.63077436006 -0.000013015294 -1068.63077428262 0.000000077443 -1068.63077442533 -0.000000142712 -1068.63077443519 -0.000000009858 -1068.63077444000 -0.000000004815 -1068.63077444006 -0.000000000059 -1068.63077444007 -0.000000000010 -1068.63077444 8 1.063457789707e+03 -6.193974037816e+03 2.210247052455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840752 -18.796262 -18.743597 -14.034582 -14.013603 -10.043363 -9.996583 -9.976700 -9.959637 -9.953465 -9.950145 -9.935315 -9.925570 -9.916075 -9.915497 -9.915149 -9.914640 -9.914281 -9.910155 -9.909815 -9.909634 -9.908640 -9.905728 -9.893981 -1.041356 -1.003563 -0.922823 -0.863017 -0.855061 -0.791753 -0.780241 -0.740567 -0.706816 -0.694582 -0.684816 -0.681047 -0.677014 -0.643569 -0.591003 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85917 0.96033 0.90652 1.08783 1.14379 1.17639 0.27487 0.30044 0.40829 1.13239 0.85933 0.94922 0.89088 1.06033 1.21598 1.14370 0.26627 0.43221 0.35293 1.13252 0.85921 0.97312 0.85351 1.21773 1.05377 1.11268 0.42297 0.30689 0.35575 1.15984 0.83020 0.89144 0.77522 0.90371 1.12400 0.87827 -0.01632 0.31082 0.25387 1.15910 0.83126 0.82123 0.69049 1.00309 1.07078 1.05331 0.20998 0.27107 0.25881 1.17439 0.81373 0.76358 0.41557 0.72655 0.95990 0.85372 0.01372 -0.06802 0.19342 1.17431 0.81384 0.75346 0.45943 0.88601 0.87547 0.83615 -0.02794 0.03842 0.21547 1.17432 0.81385 0.75158 0.46825 0.92602 0.88089 0.80942 -0.21049 -0.07565 0.16726 1.17434 0.81383 0.75258 0.46697 0.86549 0.87834 0.86369 -0.01637 -0.04571 -0.07676 1.17449 0.81397 0.79046 0.30836 0.93206 0.73879 0.83556 -0.07914 0.10072 0.17104 1.17421 0.81425 0.72606 0.69974 0.82587 0.99439 0.85747 0.06631 0.21958 0.10646 1.17438 0.81396 0.75175 0.56584 0.91210 0.91999 0.78014 0.09724 0.13957 0.23564 1.17438 0.81399 0.75167 0.56623 0.94490 0.89646 0.76831 0.19646 0.05454 0.20658 1.17439 0.81398 0.75268 0.56611 0.88556 0.86120 0.86197 0.10959 0.13139 0.22681 1.17437 0.81396 0.75072 0.56529 0.87316 0.88780 0.85309 0.11438 0.21210 0.15367 1.17441 0.81413 0.75479 0.52506 0.93688 0.89577 0.77298 0.15451 -0.00541 0.21082 1.17441 0.81413 0.75426 0.53467 0.92015 0.91124 0.77409 0.01166 0.10684 0.23257 1.17441 0.81412 0.75367 0.53511 0.87174 0.88258 0.85111 0.05859 0.18774 0.11013 1.17441 0.81413 0.75436 0.52447 0.87643 0.86470 0.86419 0.11677 0.06369 0.18468 1.17443 0.81415 0.75568 0.53832 0.91182 0.91665 0.77068 0.00294 0.14026 0.21842 1.17442 0.81415 0.75521 0.53711 0.88656 0.86706 0.84630 0.16945 0.10058 0.09460 1.17452 0.81438 0.80165 0.12774 0.83119 0.83170 0.80548 0.08722 0.10695 0.11106 1.17445 0.81423 0.75059 0.59790 0.74184 0.89187 0.93865 0.06582 0.13479 0.10762 1.17422 0.81436 0.72629 0.68131 0.91514 0.92124 0.88331 0.19800 0.20748 0.15249 0.50854 0.23795 0.50025 0.22986 0.51485 0.22043 0.51335 0.22638 0.51275 0.22264 0.51587 0.22585 0.48815 0.18079 0.51568 0.25233 0.51567 0.25341 0.51604 0.25615 0.51606 0.25496 0.51558 0.25216 0.51588 0.25435 0.51363 0.25964 0.51336 0.25834 0.50734 0.28131 0.50882 0.26180 0.50888 0.26202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.250070 -0.303242 -0.288157 -0.111044 -0.369112 0.153440 -0.024625 0.294548 0.323604 0.213693 -0.484328 -0.390608 -0.373530 -0.383670 -0.398562 -0.233925 -0.234016 -0.239194 -0.237845 -0.243348 -0.245452 0.308097 -0.217766 -0.673822 0.253506 0.269889 0.264724 0.260262 0.264612 0.258287 0.331055 0.231994 0.230914 0.227812 0.228980 0.232258 0.229768 0.226733 0.228300 0.211350 0.229385 0.229102 0.00000 -3.66458272e-01 -4.17051633e-02 7.98775816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9314 -0.1060 2.0303 2.2363 -119.1512 -130.0780 -139.9077 -5.3548 6.5689 8.5973 10.5611 -0.3657 -10.1954 -5.3548 6.5689 8.5973 21.4001 28.2272 -23.8083 -42.1245 -30.1386 78.3059 -6.4278 -13.3977 6.3560 11.4931 -9334.8510 -3526.8685 -941.5851 37.7141 338.7776 -13.8926 -30.7861 80.1343 -198.9812 -2204.8131 -1936.6663 -821.9368 -2.6607 34.5675 3.3535 0 -1068.6307744 8.137E-9 8.266E-6 7.8519215,-0.2718717,-7.5800498,-3.9811855,4.8838112,6.3919035 C01 [X(C19H18N2O3)] -0.3664583 -0.0417052 0.7987758 @ -0.000001016 -0.000010398 -0.000006049 -0.000022009 0.000001818 0.000002165 0.000000587 0.000003339 0.000003204 -0.000005139 -0.000010243 -0.000004912 -0.000002184 -0.000023390 -0.000028806 0.000002530 0.000017355 0.000024307 -0.000021392 -0.000011899 0.000001398 -0.000006593 -0.000006600 -0.000005106 0.000015319 0.000010862 -0.000023214 0.000001136 0.000011678 -0.000002232 0.000013982 0.000013429 0.000015300 -0.000001843 -0.000000668 0.000004826 0.000010152 0.000000281 0.000001254 0.000000510 -0.000009131 -0.000005580 -0.000001956 -0.000002862 -0.000005993 0.000003001 -0.000002344 0.000003119 -0.000009554 -0.000001671 0.000005446 0.000007026 0.000001846 -0.000010302 -0.000001166 -0.000005470 -0.000008155 -0.000002579 0.000003152 0.000008879 -0.000003381 -0.000004346 -0.000008822 0.000010246 0.000017922 0.000018674 0.000016792 0.000004460 0.000002498 -0.000002297 -0.000003633 0.000006169 0.000002539 0.000006156 0.000003498 0.000001979 0.000007251 -0.000003893 -0.000000534 0.000005919 -0.000000823 -0.000003100 0.000000752 0.000004532 0.000005233 0.000001942 -0.000007568 0.000002559 -0.000004282 0.000001552 0.000003429 0.000002961 0.000002110 -0.000002840 -0.000003274 0.000002519 -0.000000448 -0.000003456 0.000009146 0.000003783 -0.000000485 -0.000012388 -0.000000203 -0.000005309 -0.000005463 -0.000004057 -0.000003288 0.000007181 0.000000708 -0.000003756 -0.000011981 -0.000001793 0.000005470 0.000003537 -0.000003169 0.000001574 0.000008409 -0.000001421 0.000000075 0.000005902 -0.000002004 -0.000001783 0.000003990 -0.000000831 0.000000046 0.000001672 304.21489999999983 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036349 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6032.inp" -scrdir="/scratch/" chk=000036349-Freq.chk nprocshared=8 mem=31GB #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 000036349 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 16 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 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 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 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| 0.000204 0.000042 0.068765 0.026710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.254434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.6384149324 276 648 276 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930831 0.000000 4.123819 2.361230 0.000000 2.276751 5.540601 5.249818 0.000000 3.214007 2.270334 2.352965 3.417715 0.000000 1.426527 6.099360 5.528767 2.299972 4.386519 0.000000 2.272103 6.391534 6.073501 1.425757 4.459788 1.402352 0.000000 2.444077 6.992245 6.308113 3.758050 5.547751 1.465550 2.674472 0.000000 3.729834 7.617719 7.497870 2.500999 5.723374 2.629567 1.475497 3.478897 0.000000 1.410979 4.589582 3.995583 1.324138 2.473108 2.253965 2.203327 3.616437 3.589273 0.000000 2.504684 3.670148 2.901370 2.544674 1.468948 3.676927 3.678857 4.927646 4.999844 1.499113 0.000000 3.712134 8.391070 7.672938 4.579221 6.852871 2.518221 3.287769 1.423413 3.566692 4.720530 6.109834 0.000000 2.850184 6.703715 5.970165 4.709920 5.658441 2.499993 3.855564 1.424074 4.793909 4.225184 5.276683 2.451753 0.000000 4.700948 8.256257 8.159490 2.911226 6.232941 3.822277 2.493330 4.792439 1.422249 4.195161 5.414321 4.793074 6.132332 0.000000 4.532099 8.394161 8.411633 3.766315 6.715227 3.224014 2.540414 3.552538 1.422090 4.699527 6.151215 3.317544 4.787097 2.447444 0.000000 4.854186 9.355150 8.574382 5.963000 7.999019 3.806340 4.683864 2.458094 4.894001 5.998691 7.321961 1.409693 2.823795 6.106058 4.410552 0.000000 4.234103 7.882348 7.096214 6.064234 7.006405 3.795284 5.098191 2.459945 5.847543 5.618760 6.644852 2.826318 1.409706 7.203101 5.598627 2.444658 0.000000 6.050773 9.511500 9.539991 4.299716 7.551839 5.055364 3.795712 5.837007 2.460730 5.592592 6.795223 5.590100 7.197981 1.410118 2.824912 6.767889 8.143751 0.000000 5.920553 9.630042 9.755764 4.917414 7.952995 4.620143 3.826050 4.872556 2.459168 5.979173 7.394405 4.393958 6.094777 2.821638 1.410790 5.292593 6.768923 2.443982 0.000000 5.072188 9.138796 8.330934 6.600384 8.073630 4.311548 5.441380 2.846313 5.895254 6.382671 7.560310 2.451813 2.450054 7.198686 5.446329 1.415175 1.414640 7.963078 6.426241 0.000000 6.572070 10.146229 10.270806 5.140497 8.329541 5.385502 4.322738 5.876204 2.848021 6.360617 7.680159 5.427831 7.188410 2.449700 2.452126 6.419292 7.960714 1.414712 1.414989 7.629382 0.000000 3.913261 1.405649 1.258285 4.666168 1.380525 5.218182 5.567369 6.156518 6.904897 3.554375 2.487804 7.537419 5.956562 7.526734 7.803730 8.539734 7.187586 8.860528 9.095815 8.395870 9.577265 0.000000 6.030071 1.490941 2.772223 6.926690 3.639506 7.246669 7.703799 7.967794 8.975112 5.880644 4.922279 9.389513 7.455634 9.683250 9.688448 10.222606 8.486910 10.951827 10.955306 9.827333 11.544991 2.444003 0.000000 7.129615 2.418390 4.263724 7.845689 4.679242 8.216633 8.586145 8.927538 9.736848 6.943937 6.087976 10.334781 8.406811 10.435130 10.344143 11.151228 9.398657 11.615519 11.532501 10.735613 12.132873 3.720240 1.525458 0.000000 3.367802 4.286554 3.649708 2.689068 2.127116 4.343854 4.029686 5.690081 5.173040 2.110223 1.104520 6.746803 6.208936 5.291949 6.452792 8.028197 7.583186 6.622915 7.580785 8.402075 7.662766 3.210924 5.567885 6.668721 0.000000 2.683353 3.885315 2.402306 3.345463 2.074553 4.011376 4.296784 5.062049 5.696672 2.150579 1.103620 6.252517 5.238429 6.176621 6.816981 7.356922 6.519475 7.580443 8.109811 7.481187 8.450295 2.511181 4.891510 6.230033 1.795225 0.000000 4.058551 8.833908 8.151413 4.381316 7.106351 2.746557 3.047330 2.185230 2.966993 4.795928 6.243555 1.094376 3.445958 4.021221 2.752037 2.171646 3.920351 4.701036 3.677444 3.440414 4.561398 7.946877 9.941036 10.884116 6.720406 6.481342 0.000000 2.526998 5.719105 5.018413 4.608466 4.885678 2.705330 4.047372 2.178968 5.184150 3.880317 4.697962 3.441840 1.094529 6.479201 5.344167 3.918261 2.177711 7.642000 6.708168 3.443046 7.747399 5.020947 6.395574 7.360619 5.719129 4.614861 4.349031 0.000000 4.607021 7.908531 7.712426 2.562750 5.780559 4.023477 2.675992 5.183818 2.170431 3.835116 4.856530 5.353920 6.475992 1.094431 3.433548 6.720256 7.642355 2.182866 3.915826 7.754631 3.445803 7.107462 9.350585 10.164698 4.550557 5.617338 4.637403 6.701874 0.000000 4.323280 8.177637 8.199713 4.103503 6.687233 2.982620 2.776976 2.954007 2.185295 4.782004 6.240270 2.761022 4.016962 3.443002 1.094914 3.707178 4.716782 3.919423 2.171115 4.591738 3.439997 7.637359 9.376599 10.011924 6.716426 6.826881 2.531839 4.623984 4.340703 0.000000 3.675368 2.366533 3.234893 3.441869 1.020703 4.620938 4.484872 5.838548 5.578373 2.830429 2.167562 7.104298 6.034524 6.026765 6.513577 8.288787 7.395874 7.258412 7.665429 8.423198 8.003249 2.070873 3.854439 4.592456 2.563650 3.005995 7.297794 5.306676 5.623970 6.529728 0.000000 5.814155 10.407604 9.614368 6.707828 8.979714 4.685555 5.380694 3.447035 5.349162 6.874452 8.235713 2.169942 3.919253 6.436356 4.736106 1.095539 3.439227 6.910652 5.366992 2.180756 6.439316 9.576140 11.303139 12.226764 8.871395 8.286950 2.492380 5.013664 7.117118 4.141482 9.246779 0.000000 4.877661 7.947116 7.160212 6.867193 7.358530 4.669401 6.012550 3.449201 6.841515 6.278300 7.143311 3.921758 2.171003 8.208124 6.598445 3.439340 1.095460 9.176664 7.773022 2.180288 8.990855 7.341033 8.366634 9.241879 8.146749 6.931252 5.015724 2.503258 8.613900 5.677521 7.783372 4.347674 0.000000 6.863085 10.119632 10.152197 4.940658 8.115802 5.975919 4.665234 6.832241 3.450195 6.251974 7.323524 6.588773 8.203670 2.172739 3.920598 7.768567 9.175142 1.095707 3.438730 8.989922 2.180075 9.462281 11.585392 12.243241 6.996293 8.121179 5.661345 8.616222 2.513102 5.015039 7.801583 7.869103 10.211620 0.000000 6.657861 10.313050 10.508699 5.875626 8.767983 5.312973 4.708926 5.322470 3.448157 6.857854 8.290452 4.712839 6.421288 3.917312 2.171739 5.362640 6.909920 3.438840 1.095788 6.444769 2.180618 9.848490 11.587262 12.097810 8.551134 8.984164 4.103830 7.099681 5.011373 2.491784 8.461763 5.318122 7.873200 4.347254 0.000000 6.136174 10.058431 9.226900 7.695097 9.096771 5.407001 6.524297 3.941785 6.912435 7.463674 8.610357 3.443946 3.442863 8.199681 6.366103 2.182558 2.182467 8.888554 7.235580 1.095473 8.462858 9.346794 10.660387 11.544060 9.467334 8.483952 4.343705 4.348856 8.789078 5.490609 9.458307 2.515256 2.515384 9.912655 7.135501 0.000000 7.666573 11.161219 11.348098 6.205861 9.370756 6.466621 5.418344 6.889463 3.943677 7.442656 8.740321 6.340462 8.186362 3.443307 3.444595 7.220634 8.882310 2.183284 2.182438 8.456969 1.095660 10.630578 12.566708 13.104249 8.680412 9.524870 5.452088 8.779789 4.353979 4.343177 9.003714 7.120053 9.910729 2.515854 2.514859 9.223574 0.000000 6.509646 2.119815 2.730300 7.348236 3.958235 7.814963 8.241333 8.589628 9.553378 6.258971 5.104593 10.003703 8.116695 10.171655 10.375186 10.863767 9.161416 11.472598 11.652221 10.493408 12.165648 2.704889 1.105238 2.198514 5.622158 4.935203 10.520986 7.065509 9.735707 10.126445 4.303285 11.937439 9.048984 12.044810 12.344105 11.332673 13.197704 0.000000 5.795550 2.119716 2.694481 7.033807 3.958412 7.003785 7.650951 7.542470 8.970204 5.904377 5.095672 8.962150 6.863650 9.806321 9.599859 9.675973 7.779290 11.097021 10.914355 9.157042 11.612008 2.689572 1.105043 2.199103 5.896771 4.919757 9.611208 5.775976 9.545649 9.184263 4.317755 10.768243 7.554695 11.804122 11.493751 9.927802 12.652993 1.789704 0.000000 8.006069 3.391282 4.902614 8.865032 5.659471 9.120288 9.574903 9.741663 10.755960 7.906631 7.022407 11.153935 9.107919 11.491283 11.335114 11.893113 10.006151 12.684379 12.541901 11.377416 13.182228 4.578327 2.165240 1.105327 7.622739 7.053098 11.760749 8.037168 11.224507 10.953279 5.654388 12.979268 9.743833 13.326695 13.079707 12.127354 14.158814 2.545887 2.547544 0.000000 6.936197 2.673558 4.677770 7.667052 4.785570 7.886653 8.268571 8.522872 9.341519 6.849481 6.210572 9.902388 7.979763 10.115310 9.818293 10.676162 8.928403 11.239356 10.971565 10.243580 11.643644 3.998051 2.178684 1.103461 6.868076 6.458529 10.474169 6.965140 9.954606 9.424904 4.569302 11.740754 8.767133 11.919947 11.462151 11.031049 12.590237 3.113079 2.547076 1.791037 0.000000 7.541835 2.672445 4.697966 7.954647 4.783775 8.613758 8.816013 9.461091 9.901020 7.155805 6.216309 10.852980 9.079376 10.467828 10.575903 11.762506 10.154857 11.608215 11.704000 11.453277 12.193833 4.007282 2.179053 1.103494 6.631986 6.469068 11.313458 8.066184 10.134897 10.343675 4.553626 12.820632 10.083132 12.156121 12.312953 12.310205 13.135492 2.547610 3.113677 1.790976 1.790334 0.000000 C19H18N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:42OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s7;s1s4;s5s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s2s3s5;s2;s23;s11;s11;s12;s13;s14;s15;s5;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3004107 0.1171682 0.0928560 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13111 LenP2D= 40340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1068.23916077987 -1068.16694533085 0.072215449013 -1068.49478385167 -0.327838520815 -1068.44825914152 0.046524710147 -1068.59588765782 -0.147628516300 -1068.62930893211 -0.033421274286 -1068.63031260594 -0.001003673837 -1068.63056067799 -0.000248072046 -1068.63060053197 -0.000039853981 -1068.63068903936 -0.000088507391 -1068.63068757096 0.000001468406 -1068.63068975726 -0.000002186302 -1068.63068977523 -0.000000017973 -1068.63068984130 -0.000000066071 -1068.63068984704 -0.000000005742 -1068.63068984745 -0.000000000410 -1068.63068984745 0.000000000000 -1068.63068984746 -0.000000000005 -1068.63068985 18 1.063458079176e+03 -6.193974375280e+03 2.210247191325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 4160749568 MDV= 3429865436 LenX= 3429865436 LenY= 3429788819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272059. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.29D+02 1.95D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.89D+02 2.63D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 9.24D-01 7.65D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 5.80D-04 2.27D-03. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.28D-07 2.80D-05. 15 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.51D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.54D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.871 22.380 287.177 -18.411 16.339 147.263 496.187 53.321 566.596 -54.706 44.094 262.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2978.400S Fri May 5 02:43:29 2017 -18.84076 -18.79626 -18.74360 -14.03457 -14.01360 -10.04336 -9.99658 -9.97671 -9.95964 -9.95346 -9.95015 -9.93531 -9.92557 -9.91607 -9.91549 -9.91514 -9.91463 -9.91427 -9.91015 -9.90981 -9.90963 -9.90863 -9.90572 -9.89399 -1.04136 -1.00356 -0.92282 -0.86302 -0.85506 -0.79175 -0.78022 -0.74056 -0.70682 -0.69458 -0.68481 -0.68105 -0.67702 -0.64357 -0.59100 -0.58020 -0.56409 -0.55229 -0.54790 -0.53905 -0.52860 -0.51841 -0.49603 -0.48578 -0.46538 -0.44944 -0.44279 -0.43169 -0.42760 -0.41824 -0.41103 -0.40561 -0.39935 -0.39486 -0.39086 -0.38252 -0.38073 -0.37521 -0.36968 -0.36565 -0.35452 -0.35047 -0.34689 -0.33758 -0.33420 -0.31975 -0.31811 -0.31171 -0.30795 -0.30289 -0.30277 -0.29129 -0.26723 -0.24606 -0.24394 -0.23734 -0.23451 -0.22813 -0.22719 -0.22524 -0.19489 -0.08521 -0.04994 -0.04684 -0.03695 -0.03004 -0.00371 0.02739 0.05526 0.06039 0.08048 0.08948 0.09163 0.09421 0.09848 0.10116 0.10820 0.11683 0.12036 0.12955 0.13205 0.13516 0.13787 0.14039 0.14169 0.14613 0.15111 0.16011 0.16296 0.16546 0.16582 0.16856 0.18448 0.19136 0.19169 0.19922 0.20073 0.20237 0.21029 0.21485 0.21972 0.22866 0.23759 0.24946 0.25925 0.26245 0.26377 0.26878 0.27000 0.27215 0.27511 0.27902 0.28689 0.28993 0.29687 0.30169 0.30476 0.31091 0.32157 0.32636 0.32704 0.32788 0.33723 0.33946 0.34976 0.35583 0.35848 0.36228 0.36616 0.37064 0.37240 0.37557 0.38447 0.38575 0.38831 0.39494 0.39603 0.40356 0.41518 0.41732 0.41798 0.42499 0.43077 0.43585 0.44156 0.45000 0.45140 0.45996 0.47425 0.48238 0.48779 0.49268 0.50176 0.50588 0.51621 0.52951 0.54736 0.55974 0.56460 0.57865 0.58965 0.60066 0.60874 0.60986 0.62353 0.63372 0.63761 0.64969 0.65801 0.68089 0.68319 0.69635 0.69979 0.72238 0.72665 0.73907 0.75678 0.77001 0.77732 0.80533 0.81229 0.82382 0.83279 0.85006 0.87142 0.88130 0.88532 0.89614 0.90118 0.90617 0.91414 0.93136 0.94027 0.95171 0.96003 0.98052 0.98317 0.99392 1.01700 1.03261 1.04901 1.06584 1.06787 1.07367 1.08025 1.08924 1.10137 1.11774 1.12394 1.13652 1.16802 1.17864 1.18652 1.19705 1.24763 1.26623 1.28142 1.29018 1.32965 1.33131 1.34134 1.41823 1.48211 1.49155 1.49787 1.65300 1.70915 1.75303 22.28659 22.36441 22.41654 22.43333 22.48124 22.49447 22.54341 22.55592 22.57245 22.59234 22.60735 22.61898 22.64444 22.67467 22.68391 22.68993 22.74632 22.77009 22.77875 31.47028 31.53126 41.51063 41.51667 41.53362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.250104 -0.303239 -0.288152 -0.111121 -0.369141 0.153438 -0.024636 0.294554 0.323451 0.213869 -0.484475 -0.390511 -0.373474 -0.383636 -0.398443 -0.233993 -0.234048 -0.239200 -0.237806 -0.243339 -0.245456 0.308128 -0.217759 -0.673825 0.253522 0.269920 0.264700 0.260235 0.264604 0.258305 0.331071 0.232013 0.230915 0.227805 0.228961 0.232235 0.229769 0.226716 0.228300 0.211351 0.229390 0.229106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.250104 -0.303239 -0.288152 -0.111121 -0.038070 0.153438 -0.024636 0.294554 0.323451 0.213869 0.038968 -0.125812 -0.113240 -0.119032 -0.140138 -0.001981 -0.003133 -0.011395 -0.008845 -0.011103 -0.015687 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