Gaussian 09 GINC-KIMIK2079 CBGUSER 000271952 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19251.inp" -scrdir="/scratch/" chk=000271952.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271952 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 21 21 22 22 23 24 9 21 10 21 20 5 20 38 24 7 8 11 12 15 14 20 10 16 18 22 25 17 26 16 19 24 17 27 23 29 28 30 19 31 32 33 34 23 35 36 37 1.3896 1.4646 1.3883 1.4668 1.2033 1.3665 1.4335 1.0283 1.3067 1.4206 1.4331 1.4319 1.4308 1.4319 1.3759 1.5024 1.4274 1.3743 1.3768 1.3719 1.0912 1.3729 1.0906 1.4228 1.4008 1.4767 1.4232 1.0918 1.3717 1.0895 1.0921 1.0897 1.4125 1.0858 1.0896 1.0978 1.0978 1.4261 1.0902 1.0893 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 20 4 7 7 8 6 6 12 6 6 14 1 1 10 2 2 9 6 6 22 7 7 17 16 16 19 8 8 17 7 7 23 9 9 13 12 12 14 10 10 19 13 13 18 3 3 4 1 1 1 2 2 33 11 11 23 15 15 22 5 5 13 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 21 20 38 38 24 8 11 11 12 15 15 14 20 20 10 16 16 9 18 18 22 25 25 17 26 26 19 24 24 17 27 27 23 29 29 13 28 28 14 30 30 19 31 31 18 32 32 4 8 8 2 33 34 33 34 34 23 35 35 22 36 36 13 37 37 106.067 105.9573 118.663 121.8517 119.4831 119.3612 118.3358 119.0476 122.6159 119.5215 119.2262 121.2518 121.1053 119.8896 118.9752 109.8283 127.8269 122.3449 110.0056 128.0607 121.9337 120.4166 119.1421 120.4349 120.6277 118.6167 120.755 121.2675 120.5227 118.2099 120.1367 120.9564 118.906 120.4784 118.6167 120.9045 116.1351 122.5806 121.2843 120.2659 121.026 118.7078 116.1725 122.2497 121.5778 122.1463 120.0009 117.8527 123.9977 125.6843 110.3142 108.1418 107.9185 107.9196 107.83 107.8306 116.9215 120.5527 120.7464 118.7002 120.2746 120.9834 118.7412 119.0355 125.8197 115.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 21 21 10 10 10 20 38 5 5 38 38 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 12 12 6 6 20 20 6 6 14 14 1 1 16 16 1 1 10 10 2 2 9 9 6 6 25 25 7 7 26 26 19 19 24 24 16 16 24 24 16 16 19 19 8 8 27 27 7 7 29 29 10 10 31 31 11 11 35 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 9 9 21 21 21 10 10 21 21 21 5 5 20 20 20 20 24 24 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 20 20 20 20 10 10 10 10 16 16 16 16 18 18 18 18 22 22 22 22 17 17 17 17 16 16 16 16 19 19 19 19 24 24 24 24 17 17 17 17 23 23 23 23 19 19 19 19 23 23 23 23 10 16 2 33 34 9 18 1 33 34 24 24 3 8 3 8 13 37 12 15 12 15 14 20 14 20 22 25 22 25 17 26 17 26 23 29 23 29 17 27 17 27 3 4 3 4 2 18 2 18 13 28 13 28 19 31 19 31 23 35 23 35 14 30 14 30 9 28 9 28 18 32 18 32 5 37 5 37 12 30 12 30 22 36 22 36 13 32 13 32 15 36 15 36 0.015 -179.9847 -0.0235 -116.4202 116.3746 -0.014 179.9838 0.0231 116.4773 -116.4327 -179.8861 0.655 0.3487 179.6739 179.8207 -0.8541 179.9832 -0.0111 -0.6211 179.6104 179.0877 -0.6808 1.0265 179.0162 -178.6713 -0.6816 0.5291 -178.5596 -179.7751 1.1362 -0.0358 -179.7649 179.7279 -0.0011 0.3237 -179.8809 -179.4407 0.3546 -0.7596 178.9035 -178.7673 0.8958 -98.8461 81.8427 79.1863 -100.1248 -0.0006 -179.9986 179.9991 0.0012 -179.9982 0.0056 0.0021 -179.9941 -179.9978 -0.0031 -0.0002 179.9944 -0.0093 -179.7072 179.0675 -0.6303 0.3229 -179.4617 -179.9539 0.2615 -0.0065 179.9898 -179.9945 0.0018 0.0078 -179.9936 179.9961 -0.0053 -0.6566 179.3383 179.355 -0.6501 0.0739 179.8635 -179.596 0.1936 0.1991 179.8963 -179.5915 0.1057 -0.0042 179.9971 -179.9989 0.0024 -0.3615 179.9345 179.3424 -0.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11481 LenP2D= 36284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.22D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00760 0.01076 0.01280 0.01438 0.01658 0.01675 0.01713 0.01733 0.01749 0.01803 0.01825 0.01939 0.01941 0.01977 0.01990 0.02003 0.02016 0.02035 0.02043 0.02093 0.02102 0.02133 0.02141 0.02160 0.02190 0.02242 0.02250 0.02280 0.02477 0.02663 0.04468 0.05368 0.07347 0.09970 0.11525 0.11814 0.14908 0.15697 0.15914 0.15996 0.15997 0.15999 0.16000 0.16000 0.16003 0.16009 0.16023 0.16066 0.20423 0.21988 0.22049 0.22112 0.22439 0.22595 0.23102 0.23501 0.23602 0.24222 0.24547 0.24690 0.24749 0.24977 0.25002 0.25127 0.27574 0.28305 0.32624 0.33021 0.33743 0.33886 0.33936 0.34570 0.34609 0.34742 0.34753 0.34801 0.34853 0.34865 0.34880 0.34898 0.35072 0.35302 0.35347 0.37056 0.38033 0.38513 0.38893 0.39803 0.40404 0.40785 0.41174 0.42241 0.42924 0.43266 0.44384 0.44807 0.45047 0.47246 0.48117 0.48316 0.48788 0.49656 0.49807 0.51301 0.53490 0.66893 0.91162 RFO step: Lambda=-1.40387464D-07. 1 2 0.00081836 0.00000064 0.00000078 0.00000068 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 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 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 2.67783 2.80463 2.66831 2.81875 2.37942 2.61238 2.66611 1.95101 2.49195 2.74672 2.73621 2.71929 2.70826 2.71112 2.65193 2.85714 2.67763 2.62441 2.63930 2.64059 2.06874 2.63784 2.07205 2.71055 2.68878 2.76857 2.69327 2.06880 2.63640 2.07220 2.06441 2.06895 2.68185 2.06447 2.07147 2.08488 2.08535 2.70233 2.07030 2.06963 2.09719 1.84840 1.84318 2.10992 2.10783 2.06371 2.04552 2.06458 2.05846 2.15920 2.08920 2.08503 2.10872 2.09384 2.17069 2.01863 1.92208 2.22414 2.13696 1.93140 2.22600 2.12579 2.11379 2.08686 2.08144 2.10659 2.07290 2.10356 2.10189 2.10442 2.07687 2.11594 2.06630 2.10090 2.11243 2.06930 2.10137 2.03880 2.14804 2.09634 2.09393 2.10275 2.08643 2.03666 2.11944 2.12709 2.12626 2.08142 2.07550 2.15147 2.14566 1.98364 1.87963 1.90564 1.90578 1.89888 1.89875 1.97292 2.10570 2.09052 2.08684 2.08959 2.10210 2.09127 2.11125 2.13654 2.03539 0.00848 -3.13311 -0.01268 -2.07178 2.04635 -0.00717 3.13456 0.01219 2.07564 -2.05137 -3.07288 0.00462 0.07151 3.14042 -3.00757 0.06133 -3.13775 0.00859 -0.03140 3.13326 3.06508 -0.05345 0.07062 -3.07911 -3.02306 0.11040 0.04359 -3.04742 3.13742 0.04641 -0.02147 3.13751 3.09674 -0.02746 0.02320 -3.13239 -3.09507 0.03253 -0.05836 3.09313 3.09068 -0.04101 -2.40743 0.80658 0.72634 -2.34283 -0.00081 3.14065 3.14077 -0.00096 -3.14135 0.00237 0.00025 -3.13921 -3.14081 -0.00039 0.00094 3.14136 -0.00253 -3.12703 3.08864 -0.03586 0.03577 -3.11874 -3.12352 0.00516 0.00038 3.13991 -3.13838 0.00115 -0.00037 -3.14061 3.13844 -0.00180 -0.00472 3.13239 3.13966 -0.00642 0.00445 -3.12435 3.13595 0.00716 0.01869 3.13727 -3.10866 0.00992 -0.00029 3.13996 -3.14071 -0.00046 -0.02949 3.13496 3.09504 -0.02369 0.00002 0.00003 0.00005 -0.00003 0.00004 -0.00006 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 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 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00003 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 0.00001 -0.00003 -0.00004 0.00005 0.00009 0.00013 -0.00011 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00006 -0.00003 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00009 -0.00011 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 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0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00002 0.00006 0.00005 -0.00010 -0.00005 -0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00009 -0.00008 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00006 0.00002 0.00002 -0.00004 0.00000 0.00006 -0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00007 0.00009 0.00003 -0.00006 -0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00012 0.00008 0.00138 0.00113 -0.00213 -0.00218 -0.00211 -0.00126 -0.00102 0.00208 0.00206 0.00209 -0.00050 -0.00024 0.00021 0.00022 -0.00006 -0.00005 0.00095 -0.00050 -0.00008 -0.00009 -0.00041 -0.00042 0.00035 0.00017 0.00070 0.00051 0.00038 0.00038 0.00003 0.00004 -0.00014 -0.00004 -0.00013 -0.00003 0.00017 0.00017 0.00016 0.00016 -0.00040 -0.00017 -0.00023 0.00000 0.00007 0.00006 -0.00010 -0.00012 -0.00007 -0.00030 0.00016 -0.00007 0.00023 0.00026 -0.00005 -0.00002 -0.00020 -0.00016 0.00008 0.00012 -0.00009 -0.00003 -0.00009 -0.00003 0.00011 0.00025 0.00000 0.00014 0.00014 0.00012 0.00007 0.00005 -0.00014 -0.00014 -0.00007 -0.00007 -0.00070 0.00067 -0.00077 0.00060 0.00017 0.00003 -0.00007 -0.00021 0.00013 -0.00001 0.00013 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00017 -0.00003 -0.00024 -0.00010 2.67789 2.80471 2.66844 2.81865 2.37943 2.61218 2.66610 1.95104 2.49198 2.74676 2.73626 2.71930 2.70824 2.71111 2.65189 2.85713 2.67755 2.62441 2.63929 2.64058 2.06874 2.63785 2.07204 2.71057 2.68881 2.76847 2.69322 2.06881 2.63641 2.07219 2.06440 2.06895 2.68182 2.06446 2.07146 2.08484 2.08540 2.70230 2.07030 2.06962 2.09720 1.84834 1.84316 2.10998 2.10788 2.06362 2.04546 2.06456 2.05842 2.15924 2.08918 2.08501 2.10876 2.09383 2.17078 2.01854 1.92211 2.22414 2.13693 1.93138 2.22595 2.12585 2.11382 2.08684 2.08144 2.10659 2.07297 2.10349 2.10188 2.10442 2.07688 2.11595 2.06623 2.10096 2.11245 2.06932 2.10133 2.03880 2.14810 2.09628 2.09395 2.10269 2.08648 2.03664 2.11945 2.12710 2.12626 2.08140 2.07552 2.15145 2.14559 1.98373 1.87965 1.90558 1.90574 1.89894 1.89878 1.97291 2.10569 2.09049 2.08687 2.08959 2.10207 2.09130 2.11129 2.13642 2.03547 0.00986 -3.13197 -0.01481 -2.07396 2.04424 -0.00844 3.13355 0.01427 2.07770 -2.04927 -3.07339 0.00438 0.07172 3.14063 -3.00763 0.06128 -3.13680 0.00808 -0.03148 3.13316 3.06467 -0.05387 0.07097 -3.07894 -3.02236 0.11091 0.04397 -3.04704 3.13746 0.04645 -0.02161 3.13747 3.09661 -0.02749 0.02337 -3.13222 -3.09491 0.03269 -0.05876 3.09296 3.09045 -0.04101 -2.40735 0.80664 0.72624 -2.34295 -0.00089 3.14034 3.14093 -0.00102 -3.14112 0.00263 0.00021 -3.13923 -3.14101 -0.00055 0.00102 3.14147 -0.00262 -3.12705 3.08855 -0.03589 0.03588 -3.11849 -3.12351 0.00530 0.00053 3.14003 -3.13831 0.00120 -0.00050 -3.14075 3.13837 -0.00187 -0.00542 3.13306 3.13889 -0.00582 0.00462 -3.12431 3.13588 0.00695 0.01881 3.13726 -3.10853 0.00992 -0.00027 3.13998 -3.14072 -0.00047 -0.02967 3.13493 3.09480 -0.02379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.003618 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.331599e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 21 21 22 22 23 24 9 21 10 21 20 5 20 38 24 7 8 11 12 15 14 20 10 16 18 22 25 17 26 16 19 24 17 27 23 29 28 30 19 31 32 33 34 23 35 36 37 1.417 1.4841 1.412 1.4916 1.2591 1.3824 1.4108 1.0324 1.3187 1.4535 1.4479 1.439 1.4331 1.4347 1.4033 1.5119 1.4169 1.3888 1.3967 1.3973 1.0947 1.3959 1.0965 1.4344 1.4228 1.4651 1.4252 1.0948 1.3951 1.0966 1.0924 1.0948 1.4192 1.0925 1.0962 1.1033 1.1035 1.43 1.0956 1.0952 1.1098 -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 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 9 10 5 5 20 4 7 7 8 6 6 12 6 6 14 1 1 10 2 2 9 6 6 22 7 7 17 16 16 19 8 8 17 7 7 23 9 9 13 12 12 14 10 10 19 13 13 18 3 3 4 1 1 1 2 2 33 11 11 23 15 15 22 5 5 13 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 21 20 38 38 24 8 11 11 12 15 15 14 20 20 10 16 16 9 18 18 22 25 25 17 26 26 19 24 24 17 27 27 23 29 29 13 28 28 14 30 30 19 31 31 18 32 32 4 8 8 2 33 34 33 34 34 23 35 35 22 36 36 13 37 37 105.9055 105.6062 120.8895 120.7699 118.2421 117.1995 118.2917 117.9409 123.7129 119.7023 119.4635 120.8208 119.9682 124.3715 115.6588 110.1272 127.4339 122.4389 110.6609 127.5403 121.7988 121.1114 119.5684 119.2577 120.6988 118.7687 120.525 120.4295 120.5747 118.9956 121.2346 118.3902 120.3727 121.0335 118.562 120.3996 116.8147 123.0737 120.1114 119.9735 120.4789 119.5435 116.6921 121.4349 121.873 121.826 119.2565 118.9174 123.2701 122.9374 113.6543 107.6948 109.1849 109.193 108.7981 108.7906 113.04 120.6478 119.7779 119.5672 119.7245 120.4415 119.8209 120.9658 122.4145 116.6192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 21 21 10 10 10 20 38 5 5 38 38 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 12 12 6 6 20 20 6 6 14 14 1 1 16 16 1 1 10 10 2 2 9 9 6 6 25 25 7 7 26 26 19 19 24 24 16 16 24 24 16 16 19 19 8 8 27 27 7 7 29 29 10 10 31 31 11 11 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 9 9 21 21 21 10 10 21 21 21 5 5 20 20 20 20 24 24 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 20 20 20 20 10 10 10 10 16 16 16 16 18 18 18 18 22 22 22 22 17 17 17 17 16 16 16 16 19 19 19 19 24 24 24 24 17 17 17 17 23 23 23 23 19 19 19 19 23 23 23 10 16 2 33 34 9 18 1 33 34 24 24 3 8 3 8 13 37 12 15 12 15 14 20 14 20 22 25 22 25 17 26 17 26 23 29 23 29 17 27 17 27 3 4 3 4 2 18 2 18 13 28 13 28 19 31 19 31 23 35 23 35 14 30 14 30 9 28 9 28 18 32 18 32 5 37 5 37 12 30 12 30 22 36 22 36 13 32 13 32 15 36 15 0.4856 -179.5138 -0.7265 -118.7045 117.247 -0.4109 179.5972 0.6983 118.9255 -117.5346 -176.0632 0.2647 4.0974 179.9326 -172.3212 3.514 -179.78 0.4919 -1.7991 179.5223 175.6159 -3.0627 4.0462 -176.4199 -173.2083 6.3255 2.4975 -174.6045 179.7611 2.659 -1.23 179.7663 177.4303 -1.5735 1.329 -179.4725 -177.3344 1.8641 -3.3438 177.2232 177.0831 -2.3499 -137.9355 46.2135 41.6165 -134.2345 -0.0466 179.9458 179.9528 -0.0547 -179.986 0.1359 0.0146 -179.8635 -179.9552 -0.0225 0.0537 179.9865 -0.1451 -179.1655 176.9658 -2.0546 2.0494 -178.6907 -178.9644 0.2955 0.022 179.9039 -179.816 0.0659 -0.0211 -179.9438 179.8194 -0.1033 -0.2707 179.4725 179.889 -0.3678 0.2551 -179.0118 179.6769 0.4101 1.0707 179.7524 -178.1131 0.5685 -0.0168 179.9062 -179.9493 -0.0263 -1.6899 179.6202 177.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 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0.90750 0.94599 0.76940 0.04775 0.08634 0.21843 1.17434 0.81411 0.76430 0.51886 0.90920 0.79671 0.90529 0.07869 0.23489 0.20931 0.51727 0.22181 0.51812 0.23738 0.51632 0.22645 0.50439 0.18918 0.51873 0.23858 0.51819 0.24567 0.51399 0.22990 0.51821 0.25303 0.51670 0.24232 0.51669 0.24228 0.51808 0.24742 0.51872 0.24671 0.51654 0.26441 0.49217 0.20925 -0.5935 1.0217 4.3146 4.4735 -105.7184 -129.1087 -140.4914 0.7577 -10.8028 -3.8115 19.3878 -4.0025 -15.3852 0.7577 -10.8028 -3.8115 6.5362 0.3552 28.2245 -46.5867 -0.9740 -31.6948 48.0452 12.8287 -6.6082 5.6015 -13863.7125 -1212.3190 -892.3504 -133.5225 -796.6961 -90.7650 -69.9404 105.4805 -57.3496 -2659.2685 -2744.5894 -409.2812 -41.8243 -25.3930 14.1361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402781 0.000000 7.000701 8.684814 0.000000 6.675046 7.773884 2.350525 0.000000 5.303254 6.420794 2.815603 1.382412 0.000000 9.621165 10.724016 3.674834 3.056871 4.400180 0.000000 11.049300 12.115129 4.881216 4.424246 5.793606 1.453499 0.000000 8.863350 10.165865 2.437533 2.447061 3.748160 1.447939 2.490815 0.000000 1.417048 2.326660 6.369943 5.639338 4.258975 8.616953 10.030041 7.961893 0.000000 2.323270 1.412008 7.496657 6.420240 5.089795 9.357647 10.735847 8.836304 1.416939 0.000000 9.232701 10.170994 4.178084 3.063775 4.202692 1.438986 2.478587 2.545604 8.174759 8.811387 0.000000 11.688542 12.879602 5.124710 5.114671 6.483171 2.496174 1.433149 2.850315 10.735372 11.515477 3.791434 0.000000 3.765536 4.194723 5.115147 3.673265 2.423514 6.590577 7.950409 6.115468 2.404850 2.797141 6.115753 8.738149 0.000000 9.680982 11.097371 2.929461 3.572623 4.774481 2.468984 2.839925 1.403339 8.865752 9.799687 3.806465 2.442865 7.139038 0.000000 11.940357 12.844234 6.131908 5.402741 6.722001 2.494453 1.434665 3.803608 10.858968 11.455793 2.834305 2.493807 8.697047 4.274334 0.000000 2.515783 3.645884 5.055514 4.257063 2.875057 7.241826 8.653775 6.573976 1.388776 2.459163 6.855789 9.348444 1.434360 7.496294 9.514238 0.000000 11.081153 12.428378 4.333549 4.784813 6.068863 2.866780 2.458665 2.464720 10.226032 11.105911 4.301698 1.395886 8.395807 1.425218 3.769942 8.850138 0.000000 3.648323 2.519462 7.575995 6.102636 4.903891 8.913623 10.227543 8.548081 2.458449 1.396659 8.300847 11.073659 2.483590 9.573423 10.838140 2.897869 10.792409 0.000000 4.183229 3.752146 6.469685 4.792225 3.697186 7.540573 8.831979 7.224242 2.781513 2.396959 6.950582 9.688605 1.422843 8.277592 9.439485 2.479754 9.455491 1.419174 0.000000 7.374279 8.774112 1.259133 1.410845 2.429841 2.618077 3.914868 1.511936 6.526691 7.482270 3.103547 4.356975 4.852158 2.468359 5.109754 5.146269 3.805688 7.329203 6.083111 0.000000 1.484148 1.491616 8.437010 7.931702 6.549293 10.898253 12.321096 10.205456 2.315911 2.313419 10.433553 13.005554 4.664930 11.054548 13.151417 3.676843 12.439424 3.683844 4.653256 8.738097 0.000000 10.285202 11.040947 5.565620 4.353458 5.409872 2.470054 2.843915 3.814828 9.179004 9.687413 1.397340 4.275961 7.068870 4.936037 2.443302 7.918204 5.129252 9.059182 7.724287 4.499612 11.408574 0.000000 11.606052 12.363446 6.420372 5.380434 6.568851 2.869833 2.463407 4.316797 10.487782 10.990991 2.456566 3.771580 8.318784 5.132193 1.395124 9.199546 4.920676 10.317477 8.952145 5.348760 12.745774 1.430014 0.000000 5.025798 5.659487 4.125215 2.305755 1.318684 5.163872 6.500924 4.745831 3.758731 4.261595 4.755515 7.298579 1.465064 5.818441 7.262653 2.518259 7.019521 3.806422 2.488341 3.607779 6.064052 5.761212 6.953237 0.000000 8.232243 9.194767 3.750831 2.506230 3.407818 2.196320 3.473729 2.794700 7.197908 7.859224 1.094731 4.681055 5.231111 4.180592 3.927504 5.904111 4.959568 7.418887 6.115244 2.776920 9.426586 2.155517 3.443132 3.957389 0.000000 12.776049 13.932839 6.200198 6.180368 7.554201 3.483210 2.183748 3.946660 11.808205 12.560536 4.659476 1.096481 9.775083 3.442321 2.709657 10.422988 2.169230 12.076224 10.679978 5.452695 14.084796 4.899354 4.100116 8.325828 5.624859 0.000000 9.327935 10.876163 2.639254 3.798073 4.787469 3.452768 3.934629 2.151470 8.623599 9.637535 4.688057 3.435132 7.107994 1.094762 5.368930 7.296745 2.192617 9.536200 8.315806 2.609778 10.724445 5.908435 6.200173 5.907697 4.880534 4.349218 0.000000 2.854007 4.511965 4.219996 3.890829 2.566022 6.811544 8.232363 6.010876 2.185861 3.463005 6.549338 8.842111 2.196139 6.854216 9.187817 1.092436 8.249054 3.990200 3.467491 4.520622 4.240103 7.714354 8.970709 2.745922 5.606833 9.932307 6.573391 0.000000 13.002748 13.899147 7.044068 6.416037 7.755955 3.480842 2.182895 4.671413 11.917904 12.505033 3.930736 2.706720 9.737167 4.896108 1.096560 10.568665 4.097584 11.861694 10.455606 6.062121 14.216654 3.443131 2.167279 8.292960 5.023609 2.458868 5.974529 10.236163 0.000000 11.762948 13.176084 4.997870 5.685542 6.907773 3.961454 3.454210 3.447248 10.965698 11.879591 5.395968 2.167376 9.220434 2.183742 4.657875 9.609363 1.094842 11.610259 10.298320 4.651308 13.133633 6.197478 5.894555 7.883111 6.037085 2.508136 2.518625 8.968119 4.800384 0.000000 4.498672 2.832988 8.592566 6.993220 5.866977 9.703404 10.970885 9.424367 3.453236 2.176156 9.037513 11.852009 3.479638 10.465137 11.498060 3.990287 11.635905 1.092470 2.201112 8.272999 4.226602 9.690906 10.920244 4.688550 8.193776 12.823638 10.470518 5.082648 12.499663 12.463745 0.000000 5.278524 4.671662 6.811195 4.854506 4.003820 7.348781 8.547390 7.195420 3.877588 3.392807 6.711629 9.453403 2.179583 8.276869 9.039190 3.466877 9.346305 2.172586 1.096175 6.232017 5.690539 7.348727 8.506989 2.688472 5.981304 10.390257 8.429731 4.364908 10.017748 10.215581 2.526293 0.000000 2.120394 2.121957 8.988494 8.549153 7.176850 11.429282 12.870596 10.791153 3.049995 3.045285 10.878565 13.610673 5.355865 11.690977 13.653943 4.349960 13.081588 4.353740 5.343041 9.320962 1.103272 11.803430 13.177618 6.731108 9.833613 14.696004 11.388866 4.838770 14.734735 13.805175 4.819447 6.360478 0.000000 2.120684 2.122046 8.925017 8.530816 7.159109 11.546744 12.950190 10.761037 3.039787 3.035407 11.185171 13.546813 5.339320 11.510200 13.846544 4.336169 12.898524 4.340853 5.326957 9.287477 1.103520 12.215018 13.519175 6.712154 10.209662 14.621676 11.096946 4.825316 14.894770 13.527292 4.807925 6.343211 1.840637 0.000000 10.203246 10.819193 6.171156 4.813967 5.666417 3.460327 3.939038 4.703664 9.087350 9.502609 2.161799 5.370475 7.034422 5.915081 3.430808 7.910754 6.199662 8.838966 7.569257 5.150564 11.246553 1.095556 2.188904 5.853947 2.476712 5.975094 6.837428 7.800401 4.343181 7.274760 9.408810 7.168292 11.567566 12.115942 0.000000 12.444674 13.089039 7.490603 6.379141 7.513460 3.964939 3.458095 5.411984 11.301946 11.728033 3.442704 4.657773 9.120263 6.200620 2.166592 10.052734 5.893883 10.991595 9.650365 6.419998 13.533901 2.191362 1.095200 7.797973 4.337622 4.800465 7.276453 9.881847 2.504924 6.816720 11.526499 9.136920 13.931669 14.341291 2.515345 0.000000 5.946808 6.251603 4.746298 2.562247 2.130607 4.993362 6.215734 4.818930 4.603262 4.840736 4.506432 7.090021 2.198869 5.928349 6.832309 3.493739 6.979767 4.082217 2.664012 3.970245 6.852364 5.339176 6.460438 1.109783 3.855096 8.053699 6.172993 3.842245 7.828633 7.879386 4.773929 2.389514 7.525330 7.503397 5.404520 7.234311 0.000000 7.344125 8.185365 3.246866 1.032427 2.106489 2.753493 4.004496 2.551622 6.192364 6.790672 2.660031 4.818147 3.993555 3.720949 4.833142 4.851202 4.716422 6.265366 4.876279 2.105922 8.507858 3.795601 4.754014 2.529548 2.319489 5.821259 4.159893 4.669171 5.831391 5.669759 7.046833 4.703535 9.143560 9.124929 4.274262 5.709121 2.314275 0.000000 0.6529220 0.0796307 0.0737492 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11451 LenP2D= 36138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.82951370864 -1065.73473493653 0.094778772104 -1066.06450895596 -0.329774019429 -1066.09360669019 -0.029097734228 -1066.16573386725 -0.072127177058 -1066.17274483544 -0.007010968190 -1066.17379913275 -0.001054297315 -1066.17388829263 -0.000089159876 -1066.17392082293 -0.000032530301 -1066.17392395955 -0.000003136620 -1066.17393109758 -0.000007138029 -1066.17392530941 0.000005788165 -1066.17393265833 -0.000007348917 -1066.17393291820 -0.000000259867 -1066.17393292222 -0.000000004025 -1066.17393292229 -0.000000000070 -1066.17393292235 -0.000000000053 -1066.17393292 17 1.062138317001e+03 -6.021228059838e+03 2.125356382106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33492952e-01 4.01984780e-01 1.69750205e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.002028173 -0.003119376 -0.014765947 0.013707364 0.003289562 0.007261424 0.024998898 -0.010840531 -0.070528752 -0.007001954 -0.002285449 -0.010691467 0.001665923 -0.000104190 -0.003217298 0.011112490 0.001298493 -0.002341656 -0.015950181 -0.001213157 0.004836710 0.007047528 0.010267999 -0.004266255 0.003157204 0.003326097 0.014891541 -0.009891700 -0.003466117 -0.010823678 0.011559211 -0.012180524 -0.002908453 -0.010101726 0.012570867 0.002484180 -0.020051596 -0.002602207 0.000904252 -0.005772954 -0.014874734 0.001828267 -0.006073675 -0.015035547 0.002592427 -0.004994793 -0.001927543 -0.006676591 0.005846833 -0.015656081 -0.001282344 -0.001524390 0.001467371 0.008542475 0.004498378 0.002595387 0.010471023 -0.015493587 0.012388546 0.076405558 0.005459559 -0.000312614 -0.005188993 -0.007062633 0.015641316 0.001249510 0.003308236 0.016608027 -0.001854612 0.017920975 0.001908155 -0.003033261 0.002811232 0.000549989 -0.000887873 -0.003769289 -0.000413136 0.001168054 0.002565794 -0.000815696 -0.000767231 -0.001411147 0.000046705 0.001283862 -0.004490342 -0.000437610 0.001324655 -0.002256800 -0.003038077 0.000963494 0.003216864 0.001014871 0.002955346 -0.003321328 0.000211051 0.003532995 0.006334929 -0.000832414 -0.004376654 0.006100674 0.000783768 -0.004666336 0.002082746 0.002921058 -0.000917366 -0.003127739 0.002870978 0.000782607 -0.006324543 -0.000122941 0.003791188 -0.002746288 -0.000482296 0.001925198 0.076405558 0.012226132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.18765534506 -1066.18768241997 -0.000027074908 -1066.18768221756 0.000000202402 -1066.18768252898 -0.000000311414 -1066.18768253715 -0.000000008175 -1066.18768254543 -0.000000008279 -1066.18768254558 -0.000000000145 -1066.18768254560 -0.000000000025 -1066.18768254561 -0.000000000010 -1066.18768255 9 1.061119834653e+03 -5.991207306299e+03 2.110886399181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820351 -18.815944 -18.739159 -14.067165 -14.044764 -10.023804 -10.008371 -9.979765 -9.977274 -9.949431 -9.936176 -9.930544 -9.930118 -9.929797 -9.924082 -9.921321 -9.920193 -9.920127 -9.919213 -9.918834 -9.918549 -9.918333 -9.918057 -9.916147 -1.036247 -0.966819 -0.953166 -0.921573 -0.810843 -0.802275 -0.779456 -0.758308 -0.721179 -0.705989 -0.695248 -0.684194 -0.669078 -0.639736 -0.605704 -0.581653 -0.573648 -0.567083 -0.563466 -0.551503 -0.537176 -0.498342 -0.484936 -0.476762 -0.469941 -0.467561 -0.461027 -0.452748 -0.446079 -0.427660 -0.412415 -0.404541 -0.396103 -0.392186 -0.388260 -0.383334 -0.373771 -0.368364 -0.363984 -0.362415 -0.357275 -0.350992 -0.341405 -0.328462 -0.323614 -0.321945 -0.317720 -0.309340 -0.307298 -0.301489 -0.288186 -0.268196 -0.240092 -0.239645 -0.235118 -0.216131 -0.211472 -0.200411 -0.184613 -0.096139 -0.078744 -0.054810 -0.044202 -0.039423 -0.004208 0.008687 0.019669 0.036546 0.044829 0.052557 0.068655 0.086938 0.094952 0.097798 0.102479 0.102841 0.112538 0.115597 0.123336 0.124710 0.130153 0.135489 0.140026 0.144446 0.148858 0.173441 0.175783 0.182350 0.188343 0.192991 0.193729 0.203971 0.212724 0.216761 0.220412 0.227533 0.229499 0.239245 0.245564 0.246109 0.251435 0.253642 0.263483 0.265223 0.274255 0.278551 0.283114 0.291601 0.297894 0.304378 0.307222 0.320613 0.325513 0.329107 0.333983 0.335866 0.337618 0.346036 0.350628 0.354668 0.359717 0.362007 0.364136 0.369633 0.374750 0.376713 0.379685 0.385602 0.392929 0.394593 0.398055 0.402551 0.408346 0.411193 0.417530 0.420383 0.423603 0.427171 0.435652 0.440292 0.447678 0.452967 0.456765 0.458476 0.471597 0.475262 0.492051 0.496457 0.513571 0.529448 0.542938 0.553481 0.557400 0.562490 0.577197 0.584179 0.602122 0.607434 0.611300 0.614726 0.628011 0.632935 0.639012 0.667188 0.675427 0.681343 0.687915 0.720265 0.735427 0.746424 0.753289 0.754546 0.766965 0.772342 0.805723 0.806849 0.813598 0.824609 0.827541 0.842951 0.854090 0.886795 0.922344 0.927625 0.934416 0.942685 0.953227 0.954464 0.963054 0.969240 0.976942 0.985764 0.995439 1.022820 1.035434 1.046263 1.066848 1.069992 1.095968 1.114960 1.118482 1.140609 1.155421 1.160007 1.178955 1.199655 1.202636 1.222220 1.234215 1.261011 1.292615 1.317057 1.369129 1.416505 1.433263 1.464160 1.538101 1.700128 1.734264 1.750163 22.252750 22.261385 22.447312 22.464336 22.500130 22.525086 22.552253 22.558556 22.575399 22.576579 22.604536 22.648308 22.660296 22.686076 22.701134 22.714133 22.754353 22.765245 22.780350 31.422307 31.531487 41.521094 41.535554 41.559022 29.116349 29.116300 29.117179 22.045039 22.046528 15.959636 15.956118 15.954153 15.953780 15.953791 15.953801 15.953541 15.955233 15.953028 15.955043 15.955496 15.954083 15.955634 15.954187 15.955744 15.954182 15.954737 15.955007 15.953812 2.309950 2.234667 2.816897 2.414921 1.561406 1.608860 1.878248 1.528709 1.634221 1.754582 1.715609 1.652322 1.666876 1.725815 1.795387 1.649814 1.590030 1.511270 1.632762 1.604029 1.637657 1.446591 1.332603 1.572627 1.482920 1.193135 1.497619 1.236765 1.563609 1.507966 1.273586 1.258848 1.366760 1.560860 1.368347 1.452170 1.801987 1.130465 1.400393 1.217250 1.790178 1.656371 1.458386 1.503396 2.473275 1.981814 1.737850 1.486930 1.452149 1.131129 1.493396 1.240980 1.593003 1.783118 1.243924 1.681514 1.766032 2.003423 1.912117 1.607780 1.627246 1.444507 1.594631 1.667708 1.781210 1.909347 2.138313 1.619848 2.277065 1.571996 1.991930 1.910814 1.226495 1.333942 1.677443 1.387872 1.364922 1.436846 1.532517 1.268938 1.818124 1.417696 1.291866 1.328360 1.442273 1.666483 1.793449 1.621011 1.680366 1.827320 1.695761 1.125616 1.464249 1.342141 1.242606 1.030209 1.559992 1.676095 1.353677 1.572523 1.423674 1.490670 1.643116 1.484152 1.386611 1.646631 1.851114 1.366155 1.366566 1.800391 1.611165 1.751604 1.769776 1.495503 1.503780 1.718012 1.690830 1.600721 1.887633 1.879712 1.654555 2.132552 1.772638 1.667083 1.882451 1.625885 1.749381 1.989255 1.802088 1.857124 1.819157 1.651830 2.277662 1.719361 2.131324 2.246652 2.159114 1.750363 2.024716 1.981348 1.798470 1.815222 2.354207 2.305519 1.614499 2.151470 1.508778 1.710266 2.273505 2.906664 1.832544 2.048017 2.300395 2.045566 2.316180 2.493905 2.672600 2.472146 2.595539 2.342775 2.855520 2.804057 2.608316 2.521617 2.470444 2.591485 2.442958 2.395655 2.307664 2.633827 2.340379 2.356324 1.891476 2.433654 2.695318 2.532126 2.540755 2.787862 2.651923 2.666003 2.567887 2.850517 2.824006 2.783821 2.925115 2.910871 2.890183 2.863832 2.724663 2.913901 2.799562 2.919776 2.923760 2.901368 2.977016 2.756890 2.881833 2.581647 2.731287 2.859717 2.636935 2.754434 3.067684 2.541970 2.820617 2.784835 2.711610 3.182194 2.790879 2.729594 3.104544 2.920884 3.220351 2.890084 2.885393 2.929568 3.888054 5.154940 5.375718 5.476582 57.410337 57.411359 57.394374 57.406627 57.408936 57.405062 57.405962 57.400684 57.403838 57.401952 57.405253 57.392881 57.399727 57.404125 57.400682 57.398820 57.389746 57.382702 57.377170 80.093819 80.047248 105.844651 105.839138 105.844231 1.061119834653D+03 PT5647.700S 2018-03-15T06:47:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.247132 -0.244026 -0.142118 -0.405658 0.068487 0.172174 0.378182 0.176473 0.211346 0.169097 -0.362055 -0.441269 0.505868 -0.406520 -0.424969 -0.489324 -0.236136 -0.338777 -0.399547 0.077290 -0.218816 -0.254712 -0.243651 -0.405699 0.260919 0.244503 0.257229 0.306435 0.242688 0.236144 0.256107 0.228759 0.240982 0.241024 0.234496 0.234569 0.219052 0.298583 0.00000 -10.02380 -10.00837 -9.97977 -9.97727 -9.94943 -9.93618 -9.93054 -9.93012 -9.92980 -9.92408 -9.92132 -9.92019 -9.92013 -9.91921 -9.91883 -9.91855 -9.91833 -9.91806 -9.91615 -1.03625 -0.96682 -0.95317 -0.92157 -0.81084 -0.80227 -0.77946 -0.75831 -0.72118 -0.70599 -0.69525 -0.68419 -0.66908 -0.63974 -0.60570 -0.58165 -0.57365 -0.56708 -0.56347 -0.55150 -0.53718 -0.49834 -0.48494 -0.47676 -0.46994 -0.46756 -0.46103 -0.45275 -0.44608 -0.42766 -0.41241 -0.40454 -0.39610 -0.39219 -0.38826 -0.38333 -0.37377 -0.36836 -0.36398 -0.36241 -0.35728 -0.35099 -0.34140 -0.32846 -0.32361 -0.32195 -0.31772 -0.30934 -0.30730 -0.30149 -0.28819 -0.26820 -0.24009 -0.23965 -0.23512 -0.21613 -0.21147 -0.20041 -0.18461 -0.09614 -0.07874 -0.05481 -0.04420 -0.03942 -0.00421 0.00869 0.01967 0.03655 0.04483 0.05256 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AuxInfo=1/0/N:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271952 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15860.inp" -scrdir="/scratch/" chk=000271952-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 000271952 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000040 0.115812 0.027378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.0134097164 268 632 268 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 304.21489999999983 AuxInfo=1/0/N:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402781 0.000000 7.000702 8.684815 0.000000 6.675046 7.773883 2.350525 0.000000 5.303255 6.420794 2.815603 1.382412 0.000000 9.621165 10.724015 3.674834 3.056872 4.400180 0.000000 11.049300 12.115129 4.881216 4.424246 5.793606 1.453499 0.000000 8.863351 10.165866 2.437533 2.447062 3.748160 1.447939 2.490815 0.000000 1.417049 2.326660 6.369943 5.639338 4.258975 8.616953 10.030041 7.961893 0.000000 2.323269 1.412008 7.496657 6.420239 5.089795 9.357646 10.735846 8.836304 1.416939 0.000000 9.232701 10.170993 4.178084 3.063775 4.202692 1.438986 2.478586 2.545604 8.174758 8.811387 0.000000 11.688542 12.879602 5.124709 5.114671 6.483170 2.496174 1.433150 2.850315 10.735371 11.515477 3.791434 0.000000 3.765535 4.194722 5.115147 3.673264 2.423514 6.590577 7.950409 6.115469 2.404849 2.797141 6.115753 8.738149 0.000000 9.680982 11.097370 2.929460 3.572623 4.774480 2.468984 2.839925 1.403338 8.865752 9.799686 3.806465 2.442865 7.139038 0.000000 11.940357 12.844234 6.131908 5.402741 6.722001 2.494453 1.434665 3.803608 10.858968 11.455792 2.834305 2.493807 8.697048 4.274334 0.000000 2.515782 3.645883 5.055515 4.257063 2.875057 7.241827 8.653775 6.573977 1.388776 2.459162 6.855789 9.348444 1.434360 7.496294 9.514238 0.000000 11.081153 12.428378 4.333548 4.784813 6.068862 2.866780 2.458665 2.464720 10.226031 11.105911 4.301698 1.395885 8.395807 1.425217 3.769942 8.850138 0.000000 3.648323 2.519462 7.575995 6.102636 4.903891 8.913623 10.227542 8.548081 2.458449 1.396659 8.300847 11.073659 2.483590 9.573423 10.838140 2.897870 10.792409 0.000000 4.183229 3.752145 6.469685 4.792224 3.697186 7.540574 8.831979 7.224242 2.781513 2.396959 6.950582 9.688605 1.422843 8.277592 9.439486 2.479754 9.455491 1.419174 0.000000 7.374280 8.774112 1.259133 1.410846 2.429841 2.618076 3.914868 1.511935 6.526691 7.482270 3.103546 4.356974 4.852159 2.468359 5.109754 5.146269 3.805687 7.329203 6.083111 0.000000 1.484148 1.491616 8.437010 7.931702 6.549293 10.898253 12.321096 10.205456 2.315911 2.313419 10.433553 13.005554 4.664929 11.054548 13.151417 3.676843 12.439424 3.683844 4.653255 8.738098 0.000000 10.285202 11.040947 5.565620 4.353458 5.409872 2.470054 2.843915 3.814829 9.179004 9.687413 1.397341 4.275961 7.068871 4.936037 2.443301 7.918204 5.129252 9.059183 7.724288 4.499612 11.408575 0.000000 11.606052 12.363445 6.420371 5.380434 6.568851 2.869833 2.463406 4.316796 10.487782 10.990990 2.456566 3.771580 8.318784 5.132193 1.395124 9.199546 4.920676 10.317476 8.952145 5.348758 12.745773 1.430013 0.000000 5.025798 5.659486 4.125215 2.305755 1.318684 5.163872 6.500924 4.745832 3.758730 4.261595 4.755515 7.298579 1.465063 5.818441 7.262654 2.518259 7.019521 3.806422 2.488341 3.607780 6.064051 5.761212 6.953237 0.000000 8.232243 9.194766 3.750831 2.506230 3.407819 2.196320 3.473729 2.794700 7.197908 7.859224 1.094731 4.681055 5.231111 4.180593 3.927504 5.904112 4.959568 7.418886 6.115245 2.776919 9.426587 2.155517 3.443131 3.957389 0.000000 12.776050 13.932839 6.200198 6.180369 7.554202 3.483210 2.183749 3.946660 11.808205 12.560536 4.659477 1.096482 9.775083 3.442322 2.709657 10.422989 2.169230 12.076225 10.679978 5.452695 14.084797 4.899354 4.100115 8.325829 5.624860 0.000000 9.327935 10.876163 2.639254 3.798074 4.787469 3.452768 3.934629 2.151470 8.623599 9.637535 4.688057 3.435131 7.107994 1.094762 5.368930 7.296745 2.192617 9.536201 8.315807 2.609778 10.724446 5.908436 6.200173 5.907698 4.880535 4.349218 0.000000 2.854007 4.511964 4.219997 3.890829 2.566022 6.811544 8.232363 6.010877 2.185860 3.463004 6.549338 8.842111 2.196138 6.854217 9.187817 1.092435 8.249055 3.990199 3.467491 4.520623 4.240103 7.714354 8.970709 2.745922 5.606833 9.932308 6.573391 0.000000 13.002748 13.899147 7.044068 6.416036 7.755955 3.480842 2.182895 4.671413 11.917904 12.505032 3.930737 2.706721 9.737167 4.896109 1.096560 10.568665 4.097584 11.861694 10.455606 6.062120 14.216654 3.443131 2.167279 8.292960 5.023609 2.458867 5.974530 10.236164 0.000000 11.762948 13.176084 4.997869 5.685542 6.907773 3.961454 3.454211 3.447247 10.965698 11.879591 5.395967 2.167376 9.220434 2.183742 4.657875 9.609363 1.094842 11.610259 10.298320 4.651308 13.133633 6.197478 5.894554 7.883111 6.037085 2.508136 2.518625 8.968119 4.800384 0.000000 4.498672 2.832988 8.592566 6.993219 5.866977 9.703403 10.970885 9.424367 3.453236 2.176157 9.037512 11.852009 3.479638 10.465137 11.498060 3.990287 11.635904 1.092470 2.201111 8.272999 4.226602 9.690906 10.920243 4.688549 8.193776 12.823638 10.470518 5.082648 12.499662 12.463745 0.000000 5.278524 4.671661 6.811194 4.854505 4.003819 7.348781 8.547389 7.195420 3.877587 3.392807 6.711629 9.453402 2.179583 8.276868 9.039190 3.466877 9.346305 2.172586 1.096175 6.232017 5.690539 7.348727 8.506988 2.688472 5.981304 10.390257 8.429730 4.364907 10.017747 10.215580 2.526293 0.000000 2.120394 2.121957 8.988494 8.549153 7.176850 11.429282 12.870596 10.791153 3.049996 3.045285 10.878565 13.610673 5.355865 11.690977 13.653943 4.349960 13.081588 4.353740 5.343040 9.320963 1.103272 11.803431 13.177617 6.731108 9.833613 14.696005 11.388866 4.838770 14.734735 13.805175 4.819447 6.360478 0.000000 2.120684 2.122047 8.925017 8.530816 7.159109 11.546744 12.950190 10.761038 3.039788 3.035408 11.185171 13.546813 5.339320 11.510201 13.846544 4.336169 12.898524 4.340854 5.326957 9.287478 1.103520 12.215019 13.519175 6.712154 10.209662 14.621677 11.096947 4.825316 14.894770 13.527293 4.807925 6.343211 1.840637 0.000000 10.203246 10.819192 6.171155 4.813967 5.666416 3.460326 3.939037 4.703664 9.087349 9.502608 2.161799 5.370475 7.034422 5.915080 3.430808 7.910754 6.199662 8.838965 7.569257 5.150562 11.246552 1.095556 2.188904 5.853947 2.476712 5.975094 6.837428 7.800400 4.343181 7.274759 9.408810 7.168291 11.567565 12.115942 0.000000 12.444675 13.089039 7.490603 6.379141 7.513461 3.964939 3.458095 5.411984 11.301946 11.728033 3.442704 4.657774 9.120264 6.200620 2.166592 10.052735 5.893883 10.991595 9.650366 6.419998 13.533902 2.191362 1.095201 7.797973 4.337622 4.800465 7.276453 9.881848 2.504924 6.816720 11.526499 9.136920 13.931669 14.341291 2.515345 0.000000 5.946808 6.251603 4.746298 2.562247 2.130607 4.993363 6.215734 4.818931 4.603262 4.840736 4.506432 7.090021 2.198870 5.928349 6.832310 3.493739 6.979767 4.082217 2.664012 3.970246 6.852364 5.339177 6.460437 1.109783 3.855097 8.053699 6.172994 3.842246 7.828634 7.879386 4.773928 2.389513 7.525330 7.503397 5.404520 7.234311 0.000000 7.344126 8.185365 3.246866 1.032427 2.106489 2.753493 4.004496 2.551623 6.192364 6.790671 2.660031 4.818147 3.993555 3.720949 4.833142 4.851203 4.716421 6.265366 4.876279 2.105922 8.507858 3.795601 4.754014 2.529548 2.319490 5.821259 4.159894 4.669171 5.831391 5.669758 7.046833 4.703534 9.143560 9.124930 4.274262 5.709122 2.314276 0.000000 C19H14N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:23,22,17,15,12,11,14,19,18,16,24,21,13,7,6,8,10,9,20,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:38OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1;s2s9;s6;s7;;s8;s7;s9s13;s12s14;s10;s13s18;s3s4s8;s1s2;s11;s15s22;s5s13;s11;s12;s14;s16;s15;s17;s18;s19;s21;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6529220 0.0796307 0.0737492 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= 14878 NPrTT= 77574 LenC2= 11451 LenP2D= 36138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.85358575318 -1065.65413643468 0.199449318505 -1066.06452016391 -0.410383729237 -1066.14842038114 -0.083900217226 -1066.17853750266 -0.030117121521 -1066.18663081806 -0.008093315396 -1066.18752974974 -0.000898931678 -1066.18758652876 -0.000056779019 -1066.18760889933 -0.000022370579 -1066.18770932913 -0.000100429795 -1066.18770595487 0.000003374259 -1066.18770987590 -0.000003921029 -1066.18770988954 -0.000000013644 -1066.18770993537 -0.000000045829 -1066.18770993946 -0.000000004088 -1066.18770993981 -0.000000000352 -1066.18770993991 -0.000000000100 -1066.18770993993 -0.000000000017 -1066.18770994 18 1.061119730237e+03 -5.991206938988e+03 2.110886089095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419020. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.40D+03 2.60D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.45D+02 4.33D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.70D+00 1.15D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.73D-03 5.01D-03. 98 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 3.72D-07 5.93D-05. 18 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.76D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.72D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.852 10.996 246.079 -16.981 1.450 127.774 795.742 58.691 578.386 -37.736 24.612 240.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3391.100S 2018-03-15T07:02:15.000+01:00 -18.82037 -18.81595 -18.73916 -14.06717 -14.04477 -10.02381 -10.00837 -9.97977 -9.97727 -9.94943 -9.93617 -9.93055 -9.93012 -9.92980 -9.92408 -9.92132 -9.92020 -9.92013 -9.91921 -9.91883 -9.91855 -9.91833 -9.91806 -9.91615 -1.03625 -0.96682 -0.95317 -0.92158 -0.81084 -0.80228 -0.77946 -0.75831 -0.72118 -0.70599 -0.69525 -0.68419 -0.66908 -0.63974 -0.60571 -0.58165 -0.57365 -0.56708 -0.56347 -0.55150 -0.53718 -0.49834 -0.48494 -0.47676 -0.46994 -0.46757 -0.46103 -0.45275 -0.44608 -0.42766 -0.41241 -0.40454 -0.39611 -0.39219 -0.38826 -0.38333 -0.37378 -0.36836 -0.36398 -0.36242 -0.35727 -0.35099 -0.34140 -0.32847 -0.32362 -0.32195 -0.31772 -0.30934 -0.30730 -0.30149 -0.28819 -0.26820 -0.24010 -0.23965 -0.23512 -0.21613 -0.21147 -0.20041 -0.18461 -0.09614 -0.07874 -0.05481 -0.04420 -0.03942 -0.00421 0.00869 0.01966 0.03655 0.04478 0.05255 0.06864 0.08694 0.09494 0.09777 0.10248 0.10284 0.11253 0.11559 0.12333 0.12472 0.13016 0.13549 0.14003 0.14445 0.14886 0.17343 0.17578 0.18235 0.18835 0.19299 0.19371 0.20398 0.21270 0.21675 0.22041 0.22718 0.22949 0.23922 0.24557 0.24610 0.25144 0.25364 0.26348 0.26521 0.27423 0.27854 0.28311 0.29160 0.29788 0.30438 0.30721 0.32063 0.32550 0.32911 0.33396 0.33584 0.33762 0.34603 0.35055 0.35465 0.35971 0.36201 0.36414 0.36962 0.37473 0.37671 0.37968 0.38560 0.39296 0.39460 0.39804 0.40254 0.40834 0.41119 0.41752 0.42039 0.42359 0.42717 0.43560 0.44032 0.44770 0.45299 0.45675 0.45848 0.47161 0.47527 0.49200 0.49645 0.51356 0.52943 0.54292 0.55346 0.55735 0.56247 0.57718 0.58418 0.60211 0.60742 0.61129 0.61472 0.62801 0.63293 0.63900 0.66718 0.67542 0.68134 0.68791 0.72025 0.73539 0.74640 0.75327 0.75453 0.76698 0.77234 0.80570 0.80683 0.81358 0.82461 0.82753 0.84294 0.85411 0.88680 0.92236 0.92763 0.93442 0.94268 0.95323 0.95446 0.96306 0.96923 0.97695 0.98576 0.99543 1.02283 1.03540 1.04626 1.06680 1.06990 1.09597 1.11493 1.11847 1.14060 1.15539 1.16001 1.17894 1.19966 1.20264 1.22229 1.23420 1.26102 1.29264 1.31705 1.36913 1.41649 1.43325 1.46416 1.53808 1.70011 1.73422 1.75015 22.25275 22.26138 22.44731 22.46434 22.50013 22.52509 22.55225 22.55856 22.57540 22.57657 22.60453 22.64831 22.66030 22.68608 22.70113 22.71414 22.75435 22.76524 22.78035 31.42230 31.53148 41.52108 41.53554 41.55902 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 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 -0.261752 -0.258631 -0.208736 -0.408884 0.056682 0.189591 0.396912 0.150440 0.220658 0.173783 -0.397248 -0.432828 0.504403 -0.384985 -0.425271 -0.484443 -0.238820 -0.330300 -0.391600 0.110151 -0.202255 -0.251501 -0.244558 -0.393866 0.273046 0.242316 0.270814 0.305099 0.240410 0.235331 0.253105 0.228127 0.240575 0.240304 0.232100 0.232821 0.210607 0.308402 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 -0.261752 -0.258631 -0.208736 -0.100482 0.056682 0.189591 0.396912 0.150440 0.220658 0.173783 -0.124201 -0.190512 0.504403 -0.114171 -0.184861 -0.179344 -0.003489 -0.077195 -0.163473 0.110151 0.278625 -0.019401 -0.011738 -0.183258 0.00000 -3.29203082e-01 1.68319778e+00 9.64968135e-01 4.54852028e+02 1.09956866e+01 2.46078968e+02 -1.69805587e+01 1.45036359e+00 1.27773646e+02 -7.3355 -1.7693 -0.0006 0.0002 0.0005 2.9242 14.3957 22.5589 28.9615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5905 22.4504 28.9399 32.5607 61.6168 69.0175 95.9991 145.4623 175.3259 182.9638 208.2896 214.7667 219.2527 233.4946 291.3876 327.1961 346.9754 370.5997 379.5238 406.8388 437.9167 443.8790 471.9347 477.8835 507.5858 524.6750 544.1401 583.4114 609.6527 614.5857 636.6286 644.8629 655.1763 680.7208 715.3879 723.5291 757.2564 761.5082 783.9027 788.6395 789.4931 799.7429 808.0179 827.7040 841.8405 880.2444 889.3824 907.3895 924.1949 935.0526 938.2232 944.0276 972.4546 979.4532 992.4129 999.0086 1002.0871 1025.2526 1043.7797 1062.0977 1066.4528 1080.8204 1119.9888 1127.2550 1143.4888 1155.5683 1177.9067 1190.2134 1198.7567 1236.1642 1239.9545 1255.2862 1263.3282 1282.1196 1335.0007 1365.6285 1368.7874 1393.6788 1401.2233 1411.7126 1439.1235 1451.8570 1456.5996 1472.8616 1487.8034 1504.5451 1514.7702 1569.0849 1584.8833 1591.9870 1607.1047 1618.0206 1624.2977 1629.8656 2966.1173 3016.0228 3094.8757 3124.2223 3127.2647 3135.1330 3136.2894 3148.2825 3151.5347 3165.8824 3166.9131 3183.7359 3187.2275 3370.5756 3.8551 2.9526 5.7511 6.0376 7.9165 6.4878 6.3526 5.5097 5.2073 5.4577 5.7719 4.1246 6.1326 4.6628 5.0939 8.1799 5.6706 4.9780 6.4431 3.9675 3.2043 4.0562 3.3261 5.6176 5.7719 6.8593 4.8327 4.8083 3.5101 5.3405 1.9532 2.5805 4.0217 9.6291 3.7574 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