Gaussian 09 GINC-KIMIK2023 CBGUSER 000293173 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,3,4,5,6,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44O1O1CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5416.inp" -scrdir="/scratch/" chk=000293173.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 000293173 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 25 26 6 8 27 28 6 9 10 8 11 12 29 30 31 32 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2137 1.2137 1.5084 1.5002 1.1146 1.1153 1.5084 1.5002 1.1146 1.1153 1.3451 1.4971 1.4971 1.3363 1.5065 1.5065 1.0985 1.0984 1.1007 1.1007 1.0985 1.0984 1.4892 1.4892 1.4021 1.4048 1.4021 1.4048 1.3977 1.0956 1.3977 1.0956 1.396 1.0923 1.396 1.0923 1.3986 1.0892 1.3986 1.0892 1.3997 1.0886 1.3997 1.0886 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 7 7 25 6 6 6 8 8 27 3 3 6 4 4 5 3 3 8 4 4 7 5 5 5 29 29 30 6 6 6 32 32 33 1 1 7 2 2 8 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 9 9 5 10 10 8 11 11 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 7 13 13 8 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 114.3105 109.1352 109.0603 109.0812 109.0323 105.8836 114.3104 109.1343 109.061 109.0771 109.0364 105.8839 122.6448 113.4299 123.9253 122.6449 113.4297 123.9254 123.0447 113.3095 123.6164 123.0445 113.3093 123.6169 111.2899 111.3013 112.4063 107.6249 106.9705 106.9779 112.4063 111.2799 111.3114 106.9714 106.977 107.6247 120.1975 122.7619 116.9937 120.1967 122.7613 116.9953 121.5134 118.4658 120.0119 121.5145 118.4654 120.0111 119.7676 120.4071 119.8113 119.768 120.4069 119.8111 119.9829 119.458 120.5578 119.9834 119.457 120.5583 120.145 119.7359 120.1182 120.1449 119.736 120.1182 119.9151 120.0069 120.0763 119.915 120.0071 120.0762 120.1663 119.9373 119.8955 120.1663 119.9373 119.8954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 25 25 26 26 5 5 25 25 26 26 8 8 27 27 28 28 6 6 27 27 28 28 3 3 9 9 3 3 3 6 6 6 4 4 4 5 5 5 3 3 11 11 3 3 8 8 4 4 7 7 1 1 7 7 2 2 8 8 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 9 6 9 6 9 8 11 8 11 8 11 5 10 5 10 5 10 7 12 7 12 7 12 4 10 4 10 29 30 31 29 30 31 32 33 34 32 33 34 4 12 4 12 1 13 1 13 2 14 2 14 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 -0.0913 179.9683 -122.5325 57.5271 122.2299 -57.7105 -0.0367 178.0546 122.4339 -59.4747 -122.3732 55.7181 0.0235 -179.9093 -122.4117 57.6555 122.3504 -57.5824 -0.152 177.943 122.3143 -59.5907 -122.4924 55.6026 0.0936 -179.9807 -179.9724 -0.0466 59.8597 -60.1886 179.8268 -120.0798 119.872 -0.1126 -179.9099 60.1288 -59.9193 0.1583 -119.803 120.1489 0.1599 -177.7391 -177.7351 4.3659 -88.5442 89.0336 89.5345 -92.8876 -88.5461 89.037 89.5363 -92.8806 -149.3154 29.5961 33.1741 -147.9144 -149.3309 29.5796 33.1532 -147.9363 179.7154 1.0787 0.8204 -177.8163 179.8103 -0.5994 -1.2613 178.329 179.7161 1.0814 0.8222 -177.8126 179.81 -0.5987 -1.2626 178.3287 0.0825 -179.5692 178.7273 -0.9244 0.0814 -179.5697 178.7244 -0.9267 0.7951 -179.6741 -178.7906 0.7402 0.7953 -179.674 -178.7915 0.7392 -0.5493 179.7959 179.101 -0.5537 -0.5494 179.7962 179.1003 -0.554 0.1082 179.7631 -179.4222 0.2327 0.1088 179.7633 -179.4216 0.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14886 LenP2D= 46756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.93D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00648 0.00709 0.00800 0.00804 0.00904 0.01152 0.01158 0.01292 0.01405 0.01656 0.01711 0.01736 0.02016 0.02020 0.02056 0.02064 0.02083 0.02089 0.02095 0.02099 0.02101 0.02104 0.02110 0.02113 0.02115 0.02118 0.02121 0.02134 0.03009 0.03118 0.04026 0.04063 0.04438 0.05093 0.06536 0.06632 0.06888 0.06907 0.07302 0.07360 0.10587 0.10670 0.11391 0.11887 0.15540 0.15961 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16053 0.16061 0.16165 0.21581 0.21999 0.22012 0.22058 0.22583 0.23296 0.23361 0.23498 0.24037 0.24951 0.24974 0.24976 0.24999 0.25182 0.25338 0.25996 0.28836 0.30211 0.30425 0.30485 0.31062 0.31839 0.31949 0.32044 0.32077 0.32083 0.32156 0.32343 0.32685 0.33036 0.33411 0.33605 0.33619 0.33851 0.33857 0.33864 0.34005 0.34310 0.34545 0.34551 0.34836 0.34847 0.34878 0.34932 0.34940 0.34979 0.35034 0.35745 0.36060 0.41581 0.41750 0.41843 0.42213 0.45219 0.45424 0.45525 0.45846 0.45854 0.46173 0.46481 0.48199 0.57298 0.61134 0.68782 0.98234 RFO step: Lambda=-1.01081754D-07. 1 2 0.00135400 0.00000070 0.00000063 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.40600 2.40601 2.87475 2.87166 2.10337 2.10002 2.87475 2.87164 2.10340 2.09998 2.57922 2.86861 2.86859 2.58754 2.85700 2.85696 2.09495 2.09511 2.08010 2.08010 2.09496 2.09509 2.83304 2.83308 2.68507 2.68808 2.68505 2.68809 2.66737 2.06860 2.66737 2.06860 2.65868 2.06932 2.65867 2.06932 2.67171 2.06964 2.67171 2.06963 2.67915 2.07024 2.67914 2.07024 2.07112 2.07112 2.02866 1.90352 1.92723 1.90042 1.87857 1.81298 2.02870 1.90357 1.92721 1.90043 1.87846 1.81301 2.12751 1.96802 2.18761 2.12748 1.96806 2.18758 2.12587 1.97732 2.17850 2.12586 1.97740 2.17842 1.92814 1.93162 1.98336 1.85600 1.87964 1.87967 1.98333 1.92815 1.93161 1.87966 1.87969 1.85600 2.06473 2.10451 2.11225 2.06476 2.10440 2.11236 2.13591 2.06316 2.08296 2.13596 2.06311 2.08297 2.09732 2.09513 2.09068 2.09730 2.09511 2.09072 2.10101 2.06372 2.11845 2.10102 2.06373 2.11843 2.09671 2.09022 2.09625 2.09672 2.09020 2.09626 2.09446 2.09489 2.09383 2.09445 2.09490 2.09383 2.09374 2.09476 2.09468 2.09375 2.09474 2.09469 0.00065 3.13177 -2.15502 0.97610 2.14648 -1.00558 0.05271 3.13842 2.20999 -0.98749 -2.11832 0.96739 0.00293 3.13418 -2.15282 0.97843 2.14862 -1.00331 0.05043 3.13570 2.20781 -0.99010 -2.12051 0.96476 -0.02593 3.12736 3.12750 -0.00239 1.02147 -1.02945 3.13629 -2.13102 2.10125 -0.01620 3.13776 1.02293 -1.02799 -0.01460 -2.12943 2.10284 -0.07845 3.12615 3.12567 0.04709 -0.80344 2.27601 2.28030 -0.92344 -0.80150 2.27846 2.28179 -0.92143 2.78436 -0.30527 -0.29367 2.89988 2.78366 -0.30600 -0.29491 2.89862 -3.09696 0.03347 -0.00790 3.12254 3.10974 -0.03362 0.01849 -3.12487 -3.09699 0.03363 -0.00790 3.12272 3.10976 -0.03364 0.01848 -3.12492 -0.00590 3.13873 -3.13636 0.00826 -0.00588 3.13879 -3.13653 0.00814 -0.01522 3.12836 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0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00067 -0.00049 -0.00095 -0.00076 -0.00087 -0.00068 0.00050 -0.00002 0.00071 0.00019 0.00078 0.00026 -0.00045 -0.00033 -0.00074 -0.00062 -0.00066 -0.00054 0.00027 -0.00023 0.00050 0.00000 0.00057 0.00007 0.00067 0.00054 0.00046 0.00032 -0.00175 -0.00167 -0.00171 -0.00155 -0.00147 -0.00151 -0.00186 -0.00190 -0.00182 -0.00173 -0.00177 -0.00170 -0.00033 0.00022 0.00025 0.00080 -0.00062 -0.00070 -0.00116 -0.00123 -0.00057 -0.00063 -0.00109 -0.00115 0.00049 0.00052 0.00057 0.00060 0.00004 0.00019 0.00011 0.00026 -0.00007 0.00003 -0.00010 0.00000 -0.00007 -0.00007 -0.00004 -0.00004 0.00001 -0.00002 -0.00014 -0.00017 -0.00007 -0.00009 0.00008 0.00006 0.00014 0.00017 0.00004 0.00007 0.00009 0.00013 0.00012 0.00016 0.00014 0.00010 0.00014 0.00010 0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00008 -0.00007 -0.00012 0.00003 -0.00009 -0.00001 -0.00013 -0.00011 -0.00006 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-0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00065 -0.00048 -0.00093 -0.00076 -0.00084 -0.00067 0.00053 0.00011 0.00075 0.00033 0.00081 0.00039 -0.00039 -0.00030 -0.00070 -0.00060 -0.00061 -0.00052 0.00028 -0.00004 0.00051 0.00019 0.00058 0.00026 0.00060 0.00049 0.00041 0.00030 -0.00176 -0.00166 -0.00171 -0.00158 -0.00148 -0.00154 -0.00186 -0.00191 -0.00181 -0.00176 -0.00181 -0.00171 -0.00038 -0.00002 0.00009 0.00045 -0.00063 -0.00076 -0.00107 -0.00119 -0.00029 -0.00054 -0.00062 -0.00087 0.00004 0.00004 0.00017 0.00017 -0.00028 -0.00020 -0.00002 0.00006 -0.00010 -0.00003 -0.00010 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00007 -0.00012 -0.00015 -0.00002 -0.00004 0.00006 0.00004 0.00012 0.00021 0.00005 0.00014 0.00007 0.00016 0.00010 0.00020 0.00014 0.00012 0.00015 0.00013 0.00004 0.00010 0.00007 0.00013 -0.00001 -0.00005 -0.00010 -0.00014 0.00004 -0.00006 -0.00006 -0.00015 -0.00012 -0.00008 -0.00010 -0.00006 -0.00009 0.00001 -0.00015 -0.00005 2.40601 2.40603 2.87476 2.87156 2.10335 2.10005 2.87476 2.87153 2.10338 2.10001 2.57920 2.86863 2.86862 2.58763 2.85700 2.85695 2.09494 2.09511 2.08006 2.08005 2.09495 2.09510 2.83305 2.83309 2.68500 2.68807 2.68499 2.68807 2.66736 2.06859 2.66737 2.06859 2.65869 2.06929 2.65868 2.06929 2.67168 2.06964 2.67168 2.06964 2.67914 2.07024 2.67913 2.07024 2.07110 2.07110 2.02866 1.90357 1.92704 1.90060 1.87855 1.81297 2.02871 1.90362 1.92702 1.90062 1.87842 1.81301 2.12750 1.96797 2.18766 2.12749 1.96801 2.18764 2.12586 1.97730 2.17851 2.12585 1.97741 2.17840 1.92815 1.93159 1.98342 1.85593 1.87964 1.87970 1.98337 1.92816 1.93158 1.87966 1.87972 1.85593 2.06469 2.10459 2.11221 2.06467 2.10447 2.11236 2.13587 2.06316 2.08300 2.13592 2.06311 2.08300 2.09729 2.09511 2.09073 2.09728 2.09509 2.09076 2.10099 2.06374 2.11846 2.10100 2.06375 2.11844 2.09674 2.09021 2.09623 2.09675 2.09020 2.09624 2.09446 2.09490 2.09382 2.09446 2.09492 2.09381 2.09373 2.09474 2.09471 2.09373 2.09473 2.09472 0.00000 3.13129 -2.15595 0.97534 2.14564 -1.00626 0.05325 3.13854 2.21074 -0.98716 -2.11750 0.96779 0.00254 3.13388 -2.15352 0.97782 2.14801 -1.00383 0.05071 3.13566 2.20832 -0.98992 -2.11993 0.96502 -0.02533 3.12785 3.12791 -0.00210 1.01970 -1.03111 3.13458 -2.13261 2.09976 -0.01773 3.13590 1.02102 -1.02980 -0.01636 -2.13124 2.10112 -0.07883 3.12613 3.12576 0.04754 -0.80407 2.27525 2.27923 -0.92463 -0.80179 2.27792 2.28117 -0.92230 2.78440 -0.30523 -0.29350 2.90005 2.78338 -0.30620 -0.29492 2.89868 -3.09706 0.03344 -0.00799 3.12251 3.10971 -0.03366 0.01846 -3.12492 -3.09703 0.03356 -0.00802 3.12257 3.10974 -0.03368 0.01854 -3.12488 -0.00578 3.13893 -3.13631 0.00840 -0.00582 3.13895 -3.13643 0.00834 -0.01508 3.12848 3.12835 -0.01127 -0.01516 3.12843 3.12832 -0.01127 0.00928 -3.13501 -3.13545 0.00345 0.00932 -3.13498 -3.13546 0.00343 0.00115 -3.13774 3.14078 0.00188 0.00117 -3.13772 3.14076 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.005419 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.590369e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 25 26 6 8 27 28 6 9 10 8 11 12 29 30 31 32 33 34 13 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2732 1.2732 1.5213 1.5196 1.1131 1.1113 1.5213 1.5196 1.1131 1.1113 1.3649 1.518 1.518 1.3693 1.5119 1.5118 1.1086 1.1087 1.1007 1.1007 1.1086 1.1087 1.4992 1.4992 1.4209 1.4225 1.4209 1.4225 1.4115 1.0947 1.4115 1.0947 1.4069 1.095 1.4069 1.095 1.4138 1.0952 1.4138 1.0952 1.4177 1.0955 1.4177 1.0955 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 7 7 25 6 6 6 8 8 27 3 3 6 4 4 5 3 3 8 4 4 7 5 5 5 29 29 30 6 6 6 32 32 33 1 1 7 2 2 8 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 9 9 5 10 10 8 11 11 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 7 13 13 8 14 14 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 116.2336 109.0637 110.4224 108.8862 107.6344 103.8758 116.2362 109.0665 110.4212 108.8864 107.6278 103.8779 121.8972 112.7591 125.3407 121.8959 112.7618 125.3393 121.8036 113.2924 124.819 121.8026 113.297 124.814 110.4743 110.6737 113.6384 106.3407 107.6954 107.6973 113.6364 110.4747 110.6731 107.6964 107.6983 106.341 118.3005 120.5796 121.0229 118.302 120.5731 121.0296 122.3783 118.2106 119.345 122.3812 118.2072 119.3456 120.1675 120.0421 119.7873 120.1667 120.0409 119.7894 120.3792 118.2426 121.3781 120.3794 118.2432 121.3773 120.1329 119.7608 120.1061 120.1333 119.7597 120.1067 120.0038 120.0282 119.9679 120.0033 120.029 119.9677 119.9627 120.0207 120.0165 119.9628 120.02 120.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 25 25 26 26 5 5 25 25 26 26 8 8 27 27 28 28 6 6 27 27 28 28 3 3 9 9 3 3 3 6 6 6 4 4 4 5 5 5 3 3 11 11 3 3 8 8 4 4 7 7 1 1 7 7 2 2 8 8 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 9 6 9 6 9 8 11 8 11 8 11 5 10 5 10 5 10 7 12 7 12 7 12 4 10 4 10 29 30 31 29 30 31 32 33 34 32 33 34 4 12 4 12 1 13 1 13 2 14 2 14 15 17 15 17 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 0.037 179.4372 -123.4736 55.9265 122.9842 -57.6156 3.0203 179.8185 126.6229 -56.5789 -121.3706 55.4276 0.1678 179.575 -123.3474 56.0598 123.1071 -57.4857 2.8895 179.6626 126.498 -56.7288 -121.4963 55.2769 -1.4855 179.1847 179.1927 -0.1372 58.5256 -58.9829 179.6964 -122.0987 120.3927 -0.928 179.7805 58.6095 -58.8993 -0.8365 -122.0075 120.4837 -4.495 179.1154 179.0877 2.6981 -46.0337 130.4055 130.6516 -52.9091 -45.9228 130.5463 130.7368 -52.794 159.5322 -17.4909 -16.8261 166.1509 159.4921 -17.5323 -16.897 166.0785 -177.4428 1.9178 -0.4524 178.9082 178.1752 -1.9263 1.0594 -179.0421 -177.4445 1.9268 -0.4527 178.9186 178.176 -1.9273 1.0587 -179.0446 -0.3382 179.8357 -179.7004 0.4735 -0.3371 179.8392 -179.7099 0.4664 -0.872 179.2417 179.2328 -0.6535 -0.871 179.2405 179.2356 -0.6528 0.5323 -179.6202 -179.6422 0.2053 0.5315 -179.6177 -179.6455 0.2053 0.0728 -179.7747 179.9591 0.1117 0.0726 -179.7782 179.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 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3.445178 7.102786 2.179845 6.855400 5.693371 5.879987 6.942187 7.825562 8.703077 8.825802 8.893718 8.802619 7.962659 6.692842 2.498983 4.615657 5.017245 8.074716 0.000000 4.903443 6.493341 7.114657 8.008952 8.488563 8.844112 6.024829 6.531965 9.586142 10.294505 4.679723 6.010615 3.447644 5.479624 3.926018 5.807580 2.173060 5.214378 3.443917 5.874132 1.095524 5.277033 2.182164 5.613976 6.945029 7.274061 8.565632 8.199959 9.738814 9.473380 10.571014 10.981941 10.466833 10.737276 5.020644 6.356190 2.525366 5.366757 4.350016 6.457743 0.000000 6.489921 4.903354 8.008171 7.115723 8.844885 8.490090 6.530847 6.024740 10.295681 9.588877 6.008255 4.679704 5.478151 3.447650 5.806999 3.926030 5.213071 2.173066 5.874567 3.443914 5.276837 1.095523 5.614633 2.182158 8.563290 8.199685 6.948605 7.272986 10.469719 10.736368 10.983765 10.573631 9.740447 9.478204 6.355659 5.020654 5.364840 2.525364 6.458744 4.350017 5.462435 0.000000 6.142176 5.955147 7.509684 7.862016 8.647710 8.783993 6.377458 6.595556 9.808731 10.080783 5.429085 5.954306 3.931284 5.904112 3.440995 6.741487 3.438598 5.495159 2.179569 7.155206 2.183069 5.985314 1.095987 6.808770 7.230213 8.014429 8.530544 7.708537 10.230991 9.600380 10.672984 10.821614 9.984627 10.620733 4.342473 7.319962 4.356768 5.144821 2.511503 7.980708 2.513242 6.031725 0.000000 5.950546 6.142035 7.861595 7.511545 8.786389 8.651035 6.594458 6.377636 10.084302 9.814155 5.951334 5.429092 5.901921 3.931274 6.740267 3.440996 5.492789 3.438593 7.154703 2.179563 5.983896 2.183072 6.808220 1.095988 8.527892 7.708424 7.233959 8.014285 9.989912 10.622293 10.826087 10.678452 10.235302 9.608363 7.318976 4.342487 5.141609 4.356761 7.980746 2.511503 6.030320 2.513244 7.421480 0.000000 0.3444646 0.1829559 0.1576211 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= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15053 LenP2D= 47677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.89D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 270 270 270 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -998.982543533376 -999.131697283063 -0.149153749688 -999.287875348789 -0.156178065726 -998.286606296402 1.001269052387 -999.308849418939 -1.022243122537 -999.409401468634 -0.100552049695 -999.410806147969 -0.001404679335 -999.410979298392 -0.000173150423 -999.410993258591 -0.000013960199 -999.411098332231 -0.000105073639 -999.411098371061 -0.000000038831 -999.411098933974 -0.000000562912 -999.411099100752 -0.000000166779 -999.411099139776 -0.000000039024 -999.411099142739 -0.000000002963 -999.411099142915 -0.000000000176 -999.411099142896 0.000000000019 -999.411099142901 -0.000000000005 -999.411099143 18 9.955698523830e+02 -6.201230943646e+03 2.268688328452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88647032e-03 -8.63130413e-01 2.87091699e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030697458 0.030402472 0.067482117 0.030493315 0.030521495 -0.067515801 0.003619855 -0.002034586 0.004217787 -0.003612574 -0.002054265 -0.004207611 0.009396731 0.000556015 0.009153244 -0.009426682 0.000485682 -0.009132955 0.010426853 0.001739571 0.007727450 -0.010444860 0.001671645 -0.007733534 -0.000909405 -0.010789483 -0.000850498 0.000979010 -0.010782131 0.000861074 0.025593314 -0.025144419 -0.060108211 -0.025410429 -0.025238631 0.060145493 -0.004911326 -0.001802737 0.006025682 0.004916070 -0.001776316 -0.006025969 -0.004758205 -0.008919041 -0.010950351 0.004812233 -0.008880781 0.010957172 0.000556272 0.003831535 0.009985512 -0.000580455 0.003819567 -0.009989894 0.000371064 -0.000730181 -0.009705938 -0.000364443 -0.000731028 0.009703983 0.004656378 0.004512562 0.007703060 -0.004684155 0.004477093 -0.007707988 0.009660312 0.004410029 -0.004972248 -0.009689922 0.004357039 0.004968094 -0.000520244 -0.000130309 0.002345553 0.002336302 0.000369426 -0.001245430 0.000511474 -0.000131816 -0.002352501 -0.002329715 0.000350259 0.001251389 0.000734984 0.000601803 0.006427203 0.006500031 0.000593501 0.000798728 0.001882032 -0.000771461 0.001891019 -0.001870006 -0.000786395 -0.001898064 -0.000720956 0.000569709 -0.006430932 -0.006498267 0.000569963 -0.000818858 0.000770925 0.000306430 0.000999617 -0.000768708 0.000301583 -0.000997330 -0.001376260 -0.000576777 0.001989633 0.001378989 -0.000570300 -0.001986653 0.000632968 0.000080688 -0.004086354 -0.000633821 0.000079932 0.004086638 0.003320557 0.002025256 0.002797690 -0.003332440 0.002001528 -0.002799786 0.003702861 0.001618907 -0.001632828 -0.003712198 0.001596968 0.001631596 0.067515801 0.013885118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.435038325610 -999.435196598481 -0.000158272871 -999.435193323955 0.000003274527 -999.435197725399 -0.000004401444 -999.435096909243 0.000100816156 -999.435097292248 -0.000000383005 -999.435097642340 -0.000000350092 -999.435098237601 -0.000000595261 -999.435098336194 -0.000000098593 -999.435098343517 -0.000000007323 -999.435098343654 -0.000000000138 -999.435098343751 -0.000000000097 -999.435098343754 -0.000000000002 -999.435098344 13 9.942579572932e+02 -6.249034961831e+03 2.293428046733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754632 -18.754608 -9.991214 -9.991181 -9.928506 -9.928035 -9.923365 -9.923341 -9.920412 -9.920388 -9.917868 -9.917840 -9.915852 -9.915828 -9.915658 -9.915631 -9.913717 -9.913694 -9.906575 -9.906116 -9.905955 -9.905915 -9.889270 -9.889261 -0.948837 -0.947539 -0.788995 -0.785767 -0.777412 -0.725152 -0.701869 -0.693407 -0.693010 -0.684287 -0.683783 -0.641249 -0.624187 -0.590011 -0.577232 -0.564331 -0.556386 -0.552671 -0.537737 -0.510628 -0.491224 -0.474135 -0.450640 -0.436706 -0.429039 -0.422654 -0.414656 -0.409823 -0.407253 -0.395492 -0.393512 -0.385985 -0.382409 -0.381407 -0.379733 -0.371854 -0.369259 -0.358588 -0.356827 -0.351380 -0.342798 -0.342182 -0.338473 -0.331848 -0.323813 -0.322234 -0.320448 -0.311394 -0.307211 -0.307187 -0.303606 -0.281253 -0.240237 -0.237121 -0.235991 -0.234641 -0.230220 -0.209206 -0.202392 -0.193567 -0.113530 -0.089418 -0.050577 -0.046240 -0.040052 -0.009566 -0.003117 0.016786 0.077910 0.086649 0.092538 0.096614 0.100595 0.103233 0.103512 0.123121 0.123780 0.127259 0.129232 0.132828 0.133866 0.138384 0.138702 0.144109 0.152657 0.155305 0.157033 0.162663 0.166570 0.174928 0.187218 0.188546 0.195551 0.199594 0.204930 0.206569 0.209903 0.210760 0.222217 0.227796 0.232180 0.234155 0.236627 0.241721 0.247141 0.256324 0.256925 0.260387 0.261966 0.264399 0.273799 0.282792 0.288274 0.289819 0.294951 0.309378 0.311231 0.314656 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-0.00085 -0.05278 -0.03952 -0.00460 -0.02782 0.02683 0.00391 0.00864 0.00227 0.01838 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13254 0.85912 0.97380 0.88516 1.03947 1.26984 1.05148 0.36412 0.43102 0.21556 1.13254 0.85912 0.97381 0.88511 1.04134 1.26795 1.05151 0.36457 0.43069 0.21551 1.17422 0.81408 0.72067 0.69810 0.91706 0.85853 0.92016 0.21035 0.07566 0.20284 1.17421 0.81408 0.72066 0.69812 0.91707 0.85844 0.92029 0.21035 0.07561 0.20291 1.17441 0.81396 0.74575 0.41432 0.82533 0.86871 0.86860 0.12742 -0.07861 0.02405 1.17441 0.81396 0.74576 0.41433 0.82525 0.86879 0.86859 0.12728 -0.07856 0.02411 1.17440 0.81369 0.74811 0.47534 0.82995 0.89220 0.85254 0.13428 -0.04414 -0.00601 1.17440 0.81369 0.74810 0.47538 0.82998 0.89220 0.85255 0.13438 -0.04424 -0.00623 1.17420 0.81428 0.72265 0.72867 0.91616 0.89749 0.91444 0.22702 0.18099 0.22658 1.17420 0.81428 0.72265 0.72867 0.91646 0.89721 0.91442 0.22732 0.18062 0.22663 1.17460 0.81355 0.78424 0.44290 0.72638 0.88404 0.86074 0.18607 0.10353 0.05978 1.17460 0.81355 0.78423 0.44285 0.72765 0.88276 0.86079 0.18571 0.10386 0.05986 1.17437 0.81382 0.75294 0.46379 0.80872 0.89619 0.89920 0.15967 -0.10531 -0.18747 1.17437 0.81382 0.75293 0.46384 0.80899 0.89581 0.89933 0.15925 -0.10444 -0.18792 1.17440 0.81393 0.75533 0.57911 0.78409 0.93206 0.88860 0.15584 0.17386 0.09801 1.17440 0.81393 0.75534 0.57908 0.78463 0.93136 0.88877 0.15523 0.17451 0.09799 1.17440 0.81398 0.75528 0.56138 0.77867 0.89731 0.92736 0.18789 0.05633 0.19859 1.17440 0.81398 0.75528 0.56139 0.77910 0.89674 0.92750 0.18722 0.05698 0.19863 1.17440 0.81411 0.75507 0.52813 0.79735 0.89634 0.91432 0.20352 -0.01988 0.17214 1.17440 0.81411 0.75507 0.52814 0.79773 0.89581 0.91447 0.20262 -0.01887 0.17205 1.17441 0.81412 0.75418 0.53973 0.79014 0.92380 0.89279 0.17803 0.15025 0.01899 1.17441 0.81412 0.75418 0.53974 0.79060 0.92320 0.89294 0.17763 0.15072 0.01891 1.17445 0.81412 0.75861 0.54477 0.78320 0.91404 0.89419 0.21172 0.09252 0.04557 1.17445 0.81412 0.75861 0.54477 0.78378 0.91335 0.89431 0.21170 0.09285 0.04527 0.50773 0.26630 0.50378 0.23464 0.50772 0.26626 0.50378 0.23463 0.50768 0.26728 0.50782 0.26886 0.51319 0.26424 0.51319 0.26425 0.50767 0.26724 0.50782 0.26890 0.51428 0.22155 0.51428 0.22147 0.51070 0.21669 0.51070 0.21670 0.51525 0.24992 0.51525 0.24991 0.51553 0.25282 0.51553 0.25283 0.51546 0.25241 0.51546 0.25242 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.222114 -0.222143 -0.591678 -0.591749 0.216069 0.216082 0.129655 0.129804 -0.802464 -0.802445 -0.035830 -0.035859 0.324065 0.324023 -0.355245 -0.355245 -0.351203 -0.351243 -0.235513 -0.235535 -0.236437 -0.236453 -0.233196 -0.233208 0.225969 0.261576 0.226020 0.261586 0.225040 0.223324 0.222571 0.222556 0.225093 0.223277 0.264172 0.264253 0.272608 0.272599 0.234836 0.234842 0.231650 0.231643 0.232128 0.232118 0.00000 2.06941878e-03 2.19625573e-01 2.67106380e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0053 0.5582 0.0007 0.5583 -134.6731 -114.7782 -148.5789 -0.0704 -8.9770 -0.0415 -1.9963 17.8985 -15.9022 -0.0704 -8.9770 -0.0415 -0.3560 81.8475 0.0730 0.0219 42.4441 0.1520 -0.0253 26.2373 -0.1129 -19.0070 -2808.6724 -5877.2341 -1570.5814 5.3725 -134.5308 6.6242 0.3628 -138.2219 -0.3352 -1359.5446 -647.7919 -1227.6420 -0.3614 -6.5166 2.1177 0 -999.4350983 9.898E-9 1.586E-5 -1.4842319,13.307128,-11.8228962,-0.0523096,-6.6741931,-0.0308886 C01 [X(C22H20O2)] 0.0020694 0.2196256 0.0002671 @ -0.000003361 -0.000015583 0.000027871 -0.000002929 -0.000023989 -0.000032573 -0.000001953 0.000037970 -0.000018067 0.000003856 0.000039345 0.000022362 -0.000026182 0.000005960 -0.000002664 0.000027962 0.000008218 0.000001173 0.000057626 -0.000004425 0.000032511 -0.000061848 -0.000015418 -0.000047606 0.000005905 -0.000021513 -0.000008531 -0.000005098 -0.000021644 0.000008560 -0.000004204 0.000002991 -0.000022080 0.000020413 0.000010281 0.000039435 0.000030900 0.000007959 -0.000030842 -0.000027911 0.000010347 0.000023692 -0.000000204 -0.000010083 0.000018836 0.000000032 -0.000009474 -0.000016063 -0.000009185 -0.000009875 0.000012058 0.000006653 -0.000011623 -0.000013117 0.000004250 0.000015621 0.000018804 -0.000007670 0.000015817 -0.000016830 0.000000776 0.000001288 -0.000009340 0.000002964 0.000001118 0.000010174 0.000000040 -0.000001844 -0.000007881 0.000000958 -0.000000488 0.000008041 -0.000004583 -0.000007864 0.000012930 -0.000013883 -0.000010310 0.000002833 0.000003430 -0.000008678 -0.000010882 0.000012362 -0.000010056 -0.000002978 0.000018208 0.000004466 -0.000000814 -0.000002737 -0.000002595 -0.000005269 -0.000003387 0.000012824 0.000018541 0.000004421 0.000013491 -0.000018082 -0.000019695 0.000005085 0.000001437 0.000001839 -0.000003964 0.000006820 0.000008687 0.000007280 0.000009070 -0.000012276 0.000006952 -0.000010128 0.000001129 -0.000001684 -0.000013152 -0.000003701 -0.000002459 0.000014175 -0.000005415 0.000002937 -0.000005880 0.000005211 0.000003598 0.000005509 0.000006386 -0.000002277 -0.000000963 -0.000006597 -0.000002187 0.000000421 -0.000003222 -0.000007569 -0.000000999 0.000002034 -0.000007946 -0.000000511 296.2341999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,3,4,5,6,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44O1O1CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000293173 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,3,4,5,6,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44O1O1CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6414.inp" -scrdir="/scratch/" chk=000293173-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 000293173 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000040 0.085253 0.026007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1961.9139075871 280 656 280 84 84 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 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2.912889 2.185068 3.858590 1.094659 4.731084 3.448556 4.470896 2.173896 5.894939 3.925126 5.680177 3.438527 6.299946 3.595820 4.584500 4.683292 3.640257 6.366329 5.671158 6.488623 6.490400 5.702770 6.415714 0.000000 3.049347 4.019754 3.783653 3.724373 4.527535 4.513069 2.798090 2.720514 5.781725 5.757040 2.911099 2.790247 3.858129 2.185043 4.731156 1.094654 4.470747 3.448545 5.895541 2.173915 5.680615 3.925135 6.300681 3.438543 4.682538 3.640080 3.597861 4.585280 5.708301 6.419135 6.495390 6.494061 6.371039 5.678128 4.788820 0.000000 2.508204 5.691802 5.118921 6.431238 6.569245 7.079377 4.159812 4.926505 7.600919 8.584617 2.673470 4.787586 2.167190 4.198993 3.436207 4.040845 1.095036 4.546121 3.922112 4.241775 2.186974 4.714573 3.448418 4.571063 5.124439 5.038487 6.933559 6.918922 7.580108 7.623147 8.620983 9.190290 8.976015 8.966567 4.340072 4.291696 0.000000 5.689838 2.508205 6.430475 5.119147 7.078966 6.569207 4.925664 4.159542 8.584124 7.601171 4.786305 2.673424 4.199002 2.167200 4.041705 3.436212 4.546683 1.095037 4.243986 3.922100 4.716336 2.186964 4.573637 3.448404 6.932259 6.918510 5.127123 5.036761 8.976948 8.964342 9.190071 8.621087 7.579441 7.624670 4.292230 4.340061 5.102934 0.000000 5.806153 4.366420 6.158956 6.071547 6.988336 6.944199 5.115648 5.104344 8.166410 8.078380 4.729360 4.651126 3.445777 5.224225 2.174062 6.305063 3.922586 5.160135 1.095204 7.162515 3.445175 6.169827 2.179837 7.103206 5.876883 6.941536 6.857460 5.693363 8.796812 7.953435 8.886730 8.819610 7.818719 8.699333 2.498969 6.693639 5.017256 4.618317 0.000000 4.361516 5.806005 6.071717 6.161212 6.947866 6.992808 5.103570 5.116084 8.083634 8.173231 4.648322 4.729389 5.222391 3.445753 6.304087 2.174048 5.158255 3.922572 7.162119 1.095203 6.168785 3.445177 7.102786 2.179844 6.855400 5.693371 5.879986 6.942187 7.825563 8.703077 8.825802 8.893718 8.802619 7.962659 6.692842 2.498983 4.615657 5.017244 8.074716 0.000000 4.903443 6.493340 7.114656 8.008952 8.488563 8.844112 6.024829 6.531964 9.586141 10.294504 4.679723 6.010615 3.447643 5.479624 3.926017 5.807580 2.173060 5.214378 3.443917 5.874132 1.095524 5.277033 2.182164 5.613976 6.945029 7.274061 8.565631 8.199959 9.738813 9.473380 10.571014 10.981941 10.466833 10.737276 5.020644 6.356190 2.525367 5.366758 4.350015 6.457743 0.000000 6.489922 4.903354 8.008171 7.115723 8.844885 8.490091 6.530846 6.024740 10.295680 9.588877 6.008255 4.679704 5.478152 3.447650 5.806999 3.926030 5.213072 2.173067 5.874567 3.443914 5.276837 1.095524 5.614633 2.182158 8.563290 8.199685 6.948605 7.272986 10.469719 10.736369 10.983764 10.573631 9.740447 9.478203 6.355659 5.020653 5.364840 2.525364 6.458745 4.350017 5.462435 0.000000 6.142176 5.955146 7.509684 7.862016 8.647710 8.783993 6.377458 6.595555 9.808731 10.080783 5.429085 5.954306 3.931284 5.904112 3.440994 6.741487 3.438598 5.495159 2.179568 7.155206 2.183069 5.985314 1.095987 6.808770 7.230213 8.014429 8.530544 7.708537 10.230991 9.600381 10.672984 10.821614 9.984627 10.620732 4.342473 7.319962 4.356768 5.144821 2.511502 7.980708 2.513242 6.031726 0.000000 5.950546 6.142036 7.861595 7.511546 8.786389 8.651036 6.594458 6.377636 10.084302 9.814155 5.951334 5.429092 5.901922 3.931274 6.740267 3.440996 5.492789 3.438594 7.154703 2.179564 5.983896 2.183072 6.808220 1.095988 8.527892 7.708425 7.233960 8.014285 9.989912 10.622294 10.826087 10.678453 10.235302 9.608363 7.318977 4.342487 5.141609 4.356761 7.980746 2.511503 6.030320 2.513244 7.421480 0.000000 C22H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,3,4,5,6,13,14,7,8,11,12,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:44O1O1CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444646 0.1829559 0.1576211 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= 17020 NPrTT= 87300 LenC2= 15053 LenP2D= 47677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.89D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.020637278074 -999.149700617577 -0.129063339502 -999.216853815181 -0.067153197604 -998.580719168337 0.636134646844 -999.392015549427 -0.811296381090 -999.433647705547 -0.041632156120 -999.434875628129 -0.001227922582 -999.434951325553 -0.000075697424 -999.434974639317 -0.000023313764 -999.435113379030 -0.000138739713 -999.435111448763 0.000001930267 -999.435114154967 -0.000002706204 -999.435114213055 -0.000000058089 -999.435114343332 -0.000000130277 -999.435114346247 -0.000000002914 -999.435114346458 -0.000000000211 -999.435114346515 -0.000000000057 -999.435114346519 -0.000000000004 -999.435114347 18 9.942578962589e+02 -6.249034764724e+03 2.293427846531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944352. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 7.11D+02 1.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.28D+02 3.88D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 9.01D-01 9.38D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.50D-04 1.78D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 7.12D-08 1.59D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 8.21D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.69D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.792 -0.028 190.310 -0.036 -4.198 230.004 483.251 -0.122 324.536 -0.147 -0.406 605.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5761.400S 2018-04-24T05:27:32.000+02:00 -18.75463 -18.75461 -9.99122 -9.99119 -9.92852 -9.92805 -9.92336 -9.92334 -9.92041 -9.92038 -9.91786 -9.91784 -9.91585 -9.91582 -9.91565 -9.91562 -9.91371 -9.91369 -9.90661 -9.90615 -9.90596 -9.90592 -9.88928 -9.88927 -0.94884 -0.94754 -0.78899 -0.78576 -0.77742 -0.72516 -0.70187 -0.69341 -0.69301 -0.68429 -0.68378 -0.64125 -0.62419 -0.59001 -0.57724 -0.56434 -0.55639 -0.55267 -0.53774 -0.51063 -0.49122 -0.47413 -0.45064 -0.43671 -0.42904 -0.42266 -0.41466 -0.40982 -0.40725 -0.39549 -0.39351 -0.38599 -0.38241 -0.38141 -0.37973 -0.37185 -0.36926 -0.35859 -0.35683 -0.35138 -0.34280 -0.34218 -0.33847 -0.33185 -0.32381 -0.32223 -0.32045 -0.31140 -0.30721 -0.30719 -0.30361 -0.28126 -0.24023 -0.23712 -0.23600 -0.23464 -0.23022 -0.20921 -0.20240 -0.19359 -0.11354 -0.08942 -0.05057 -0.04624 -0.04005 -0.00957 -0.00312 0.01679 0.07789 0.08663 0.09256 0.09661 0.10060 0.10322 0.10351 0.12312 0.12376 0.12725 0.12924 0.13283 0.13385 0.13837 0.13870 0.14404 0.15266 0.15530 0.15702 0.16266 0.16657 0.17492 0.18720 0.18853 0.19556 0.19957 0.20493 0.20657 0.20992 0.21077 0.22222 0.22781 0.23217 0.23416 0.23663 0.24167 0.24714 0.25631 0.25691 0.26038 0.26196 0.26440 0.27380 0.28283 0.28827 0.28983 0.29491 0.30942 0.31120 0.31466 0.32124 0.32253 0.33088 0.33927 0.34252 0.34892 0.35166 0.35222 0.35660 0.35965 0.36796 0.37206 0.37451 0.37795 0.38317 0.38755 0.39524 0.40018 0.40532 0.40610 0.41496 0.42278 0.42489 0.43513 0.43621 0.44270 0.44640 0.45412 0.46465 0.46827 0.47183 0.47394 0.48848 0.50187 0.50664 0.50791 0.51410 0.52114 0.54031 0.54560 0.55411 0.57251 0.57675 0.58446 0.58931 0.60596 0.61087 0.61618 0.62023 0.62238 0.62855 0.63942 0.64215 0.65092 0.66266 0.69088 0.69093 0.69410 0.71094 0.72466 0.73000 0.73339 0.77400 0.81339 0.81965 0.84209 0.85092 0.85893 0.86694 0.87742 0.88952 0.89774 0.91014 0.91714 0.91826 0.93837 0.96273 0.96471 0.97775 0.97782 0.98703 1.00036 1.00670 1.03130 1.03719 1.05465 1.05642 1.06130 1.08906 1.09392 1.11375 1.12501 1.14496 1.14670 1.15349 1.15516 1.18536 1.19154 1.20512 1.20913 1.23623 1.25986 1.28105 1.30269 1.31375 1.32905 1.34984 1.38488 1.40733 1.50350 1.50953 1.56184 1.74669 1.77048 22.28401 22.37399 22.44381 22.50996 22.52771 22.54596 22.55236 22.58277 22.60686 22.61546 22.62003 22.63658 22.67045 22.67304 22.68002 22.68139 22.69091 22.69646 22.76375 22.77487 22.78790 22.79778 41.57438 41.58886 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.222103 -0.222131 -0.591696 -0.591763 0.216049 0.216053 0.129662 0.129779 -0.802480 -0.802456 -0.035846 -0.035867 0.324246 0.324202 -0.355185 -0.355181 -0.351403 -0.351446 -0.235500 -0.235518 -0.236400 -0.236415 -0.233210 -0.233224 0.225966 0.261576 0.226017 0.261585 0.225048 0.223334 0.222576 0.222561 0.225100 0.223287 0.264128 0.264211 0.272657 0.272649 0.234818 0.234825 0.231622 0.231613 0.232134 0.232125 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 C C C C C C C C C C C C C C C C C C C C C C -0.222103 -0.222131 -0.104154 -0.104161 0.216049 0.216053 0.129662 0.129779 -0.131521 -0.131509 -0.035846 -0.035867 0.324246 0.324202 -0.091057 -0.090970 -0.078746 -0.078796 -0.000682 -0.000693 -0.004779 -0.004801 -0.001076 -0.001099 0.00000 -2.19695860e-01 2.91634853e-03 1.60380868e-05 2.85792129e+02 -2.75833799e-02 1.90310199e+02 -3.64056276e-02 -4.19841558e+00 2.30003527e+02 -8.6054 -0.0009 -0.0004 0.0006 0.8204 3.9722 19.1075 20.7171 37.6399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5351 20.4673 37.6337 39.4330 55.4508 59.3151 83.6967 98.6288 104.9294 115.7272 142.7084 147.2132 170.7256 176.2233 189.8151 245.0723 266.0773 267.0605 301.4007 328.0135 352.5222 354.8006 397.8480 404.6101 404.9352 425.8496 434.7521 462.8437 484.2862 530.4723 561.1202 592.2462 598.7190 613.0190 613.2206 668.7349 681.2460 691.3509 692.3161 702.6177 705.8748 733.7828 793.5304 806.1113 825.1484 860.0192 862.2244 882.8016 894.4635 928.8762 948.0410 950.1702 953.1420 988.9722 989.1634 991.0058 991.8755 992.9091 1006.4517 1006.6391 1015.5023 1024.0212 1030.7423 1036.4716 1049.6418 1081.8738 1084.3169 1106.3254 1124.3434 1158.5241 1165.4919 1173.6637 1173.9024 1185.3259 1186.8359 1192.3006 1205.6382 1231.3469 1274.4619 1278.3430 1315.5464 1316.7318 1325.6265 1372.6532 1386.7729 1387.1684 1389.3601 1403.7388 1434.5983 1434.9250 1444.1033 1448.9013 1462.7784 1466.7057 1468.9660 1474.9636 1475.0139 1479.9281 1527.8233 1530.8189 1586.4154 1586.4433 1607.5760 1607.6110 1639.0382 1722.7300 2930.9763 2931.3623 2960.0242 2963.3581 2967.2629 2967.5456 3024.5853 3025.3320 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