Gaussian 09 GINC-KIMIK2072 CBGUSER 000264082 EM64L-G09RevD.01 27-Feb-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 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,13,14,19,20,7,8,11,12,9,10,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s3s9;s4s10;s7s9;s8s10;s7;s8;s11s15;s12s16;s5s7;s6s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19416.inp" -scrdir="/scratch/" chk=000264082.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 000264082 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 21 10 22 11 23 12 24 6 19 20 13 15 19 14 16 20 11 13 12 14 17 18 25 26 17 27 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.3767 1.4484 1.3864 1.4477 1.3742 1.4494 1.3733 1.45 1.3516 1.3029 1.3029 1.4187 1.3929 1.4767 1.4114 1.4 1.4764 1.4372 1.3848 1.4251 1.3915 1.3877 1.4007 1.0859 1.0868 1.4076 1.0927 1.3971 1.0932 1.0864 1.0902 1.1015 1.1015 1.0933 1.0935 1.0984 1.0938 1.0976 1.0937 1.0935 1.0935 1.0983 1.0958 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 6 5 13 13 15 14 14 16 1 1 11 2 2 12 3 3 9 4 4 10 7 7 9 8 8 10 7 7 17 8 8 18 11 11 15 12 12 16 5 5 7 6 6 8 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 24 19 20 15 19 19 16 20 20 11 13 13 12 14 14 9 17 17 10 18 18 9 25 25 10 26 26 17 27 27 18 28 28 15 29 29 16 30 30 7 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.1139 117.4209 117.0447 118.2641 122.256 122.1987 120.1421 117.8065 122.0504 119.9129 118.1053 121.9813 112.9468 126.8456 120.2076 115.0398 124.8696 120.0904 113.1336 126.9906 119.8757 127.7045 112.8392 119.4562 119.4334 119.6142 120.9523 119.9296 119.4828 120.5874 120.7521 120.0764 119.1715 120.4406 119.937 119.6224 119.5888 121.2994 119.1118 120.17 118.9144 120.9156 119.5145 125.0939 115.3908 119.5602 125.0327 115.4064 110.4805 110.4945 101.3982 112.1033 110.9519 110.9296 110.4561 101.6134 110.3893 110.9617 112.0079 110.9563 110.452 110.4473 101.4134 112.0571 110.9896 111.0042 101.7885 110.0313 110.0652 111.761 111.7656 111.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 10 10 10 23 23 11 11 11 24 24 12 12 12 19 6 6 5 5 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 7 7 27 27 8 8 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 9 9 21 21 21 10 10 22 22 22 11 11 23 23 23 12 12 24 24 24 6 19 19 20 20 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 13 33 34 35 12 14 36 37 38 9 17 39 40 41 10 18 42 43 44 20 7 31 8 32 9 25 9 25 17 27 17 27 5 31 5 31 10 26 10 26 18 28 18 28 6 32 6 32 3 17 3 17 7 25 7 25 4 18 4 18 8 26 8 26 15 29 15 29 16 30 16 30 11 29 11 29 12 30 12 30 179.1647 -0.8843 62.6747 -61.9648 -179.6352 178.2081 -1.9387 -61.3847 -179.1895 63.0405 -179.6884 0.281 62.1348 -62.3916 179.8642 -0.8089 179.2892 -179.7961 61.5708 -61.1428 -108.0052 -170.9439 9.4012 -170.9795 9.3394 -0.1527 179.9547 -179.7915 0.3159 0.0524 -179.9716 179.6755 -0.3486 -164.162 15.5254 16.2065 -164.1061 -0.1328 179.9836 -179.8775 0.2389 0.0839 -179.9171 179.8185 -0.1826 -167.1002 12.6107 13.1607 -167.1284 -0.0993 179.9289 179.9461 -0.0257 -179.809 0.0822 0.1387 -179.9701 -0.0065 179.8896 -179.8673 0.0289 -179.77 0.1123 0.0762 179.9585 179.9572 -0.0674 -0.0752 179.9002 179.8327 -0.1967 -0.0782 179.8924 0.0617 -179.9142 -179.9144 0.1097 0.0219 -179.9481 -179.9771 0.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 264 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= 11955 LenP2D= 37018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.50D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00440 0.00585 0.00667 0.00962 0.01042 0.01049 0.01357 0.01435 0.01590 0.01698 0.01726 0.01794 0.01899 0.01950 0.01957 0.01977 0.01983 0.01993 0.02006 0.02039 0.02045 0.02061 0.02074 0.02081 0.02109 0.02141 0.02154 0.02172 0.02317 0.03346 0.03870 0.04493 0.09700 0.09870 0.09920 0.10023 0.10579 0.10607 0.10617 0.10669 0.12264 0.14544 0.15257 0.15748 0.15881 0.15940 0.15980 0.15993 0.15998 0.16000 0.16002 0.16007 0.16017 0.16032 0.16036 0.16064 0.16109 0.16216 0.16508 0.16798 0.19974 0.21899 0.22225 0.22425 0.22530 0.23453 0.23510 0.23989 0.24497 0.24720 0.24797 0.24911 0.24987 0.25296 0.25543 0.26211 0.26921 0.28547 0.28992 0.32127 0.33322 0.33478 0.33614 0.33864 0.33898 0.33956 0.34164 0.34250 0.34309 0.34379 0.34405 0.34414 0.34418 0.34439 0.34450 0.34523 0.34712 0.34919 0.34992 0.35300 0.35378 0.35843 0.36959 0.37810 0.38466 0.38492 0.38787 0.40585 0.40914 0.41992 0.42623 0.44198 0.44565 0.44728 0.45885 0.46365 0.46773 0.47532 0.47952 0.50991 0.54197 0.55965 0.61959 0.65083 0.67261 RFO step: Lambda=-6.55341579D-08. 1 2 3 0.00106765 0.00000133 0.00000000 0.00000115 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.64359 2.76727 2.66203 2.76733 2.63593 2.77029 2.64215 2.79167 2.70413 2.49934 2.49867 2.69618 2.68034 2.76364 2.68971 2.68853 2.76400 2.71141 2.65913 2.70694 2.66579 2.67674 2.67896 2.06954 2.06999 2.66033 2.06712 2.65091 2.06658 2.06739 2.06818 2.08913 2.08934 2.09344 2.09346 2.07804 2.09279 2.07873 2.09227 2.09248 2.09238 2.07773 2.08055 2.07946 2.08999 2.04379 2.05011 2.04878 2.10014 1.94681 1.94812 2.07652 2.07480 2.13186 2.07480 2.07524 2.13313 2.01727 2.18227 2.08365 2.03862 2.16063 2.08374 2.02006 2.17902 2.08411 2.19474 2.01190 2.07478 2.11402 2.07235 2.09681 2.11795 2.06926 2.09587 2.10031 2.07076 2.11212 2.09271 2.07381 2.11660 2.10776 2.09271 2.08271 2.12186 2.04146 2.11986 2.13008 2.09197 2.06113 2.12844 2.09272 2.06202 1.94398 1.94391 1.83191 1.91253 1.91499 1.91502 1.94463 1.83436 1.94085 1.91398 1.91398 1.91452 1.94250 1.94261 1.83006 1.91422 1.91639 1.91650 1.82092 1.94082 1.93047 1.93771 1.92011 1.91243 -3.13941 0.00242 1.07013 -1.07080 3.14126 -3.11032 0.00958 -1.08728 3.12419 1.05380 -3.13902 0.00211 1.06983 -1.07129 3.14077 -0.66608 2.54039 -2.93316 1.25997 -0.86915 -3.14063 -3.14054 0.00068 -3.13915 0.00076 0.00009 -3.14104 3.14145 0.00032 -0.00009 -3.14154 -3.14145 0.00030 -3.13986 0.00210 0.00149 -3.13973 0.00266 -3.12282 3.14004 0.01457 -0.01795 3.13555 3.12800 -0.00169 3.13923 -0.00071 -0.00672 3.13653 -0.00045 3.14157 3.14092 -0.00024 3.14142 -0.00064 0.00007 3.14120 0.01122 3.08581 -3.10969 -0.03509 -3.09538 0.02986 0.02399 -3.13396 -3.14087 0.00053 0.00024 -3.14154 3.10179 -0.04464 0.02031 -3.12611 -0.00007 -3.14148 3.14136 -0.00005 0.00638 -3.13016 3.13577 -0.00077 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 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-0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00018 0.00017 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00007 -0.00005 0.00008 -0.00003 -0.00002 -0.00004 0.00006 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00005 0.00005 -0.00006 0.00001 0.00004 0.00001 0.00004 -0.00008 -0.00002 -0.00003 0.00004 0.00005 -0.00003 0.00007 -0.00005 -0.00001 0.00003 0.00000 -0.00016 0.00011 -0.00003 0.00008 -0.00006 0.00005 -0.00018 -0.00024 0.00004 0.00003 0.00003 0.00087 0.00062 -0.00110 -0.00104 -0.00104 -0.00012 -0.00018 -0.00001 -0.00002 -0.00002 -0.00151 -0.00141 -0.00144 -0.00150 -0.00161 -0.00007 -0.00013 0.00042 0.00005 -0.00035 0.00005 0.00006 0.00006 0.00007 -0.00010 -0.00011 -0.00011 -0.00012 0.00001 -0.00053 0.00002 -0.00053 -0.00004 0.00009 -0.00005 0.00008 0.00005 -0.00014 0.00006 -0.00012 -0.00059 -0.00019 -0.00061 -0.00021 -0.00020 -0.00014 -0.00014 -0.00008 0.00011 0.00010 0.00004 0.00003 -0.00012 -0.00023 0.00011 0.00000 0.00026 0.00013 0.00001 -0.00012 0.00009 0.00002 0.00002 -0.00005 -0.00009 -0.00001 0.00001 0.00009 0.00007 0.00014 0.00008 0.00015 -0.00003 -0.00012 0.00016 0.00007 2.64356 2.76722 2.66202 2.76735 2.63593 2.77026 2.64221 2.79170 2.70403 2.49926 2.49861 2.69617 2.68033 2.76363 2.68970 2.68848 2.76400 2.71135 2.65910 2.70698 2.66582 2.67675 2.67887 2.06954 2.06996 2.66031 2.06712 2.65090 2.06658 2.06738 2.06820 2.08913 2.08935 2.09345 2.09347 2.07804 2.09279 2.07872 2.09227 2.09249 2.09238 2.07773 2.08053 2.07942 2.09003 2.04361 2.05028 2.04878 2.10011 1.94684 1.94814 2.07652 2.07479 2.13188 2.07485 2.07520 2.13313 2.01727 2.18226 2.08365 2.03862 2.16070 2.08366 2.02001 2.17909 2.08408 2.19472 2.01186 2.07483 2.11404 2.07238 2.09676 2.11794 2.06927 2.09586 2.10028 2.07076 2.11214 2.09268 2.07383 2.11661 2.10780 2.09270 2.08268 2.12187 2.04147 2.11984 2.13012 2.09194 2.06113 2.12849 2.09272 2.06198 1.94393 1.94396 1.83184 1.91254 1.91503 1.91503 1.94466 1.83428 1.94083 1.91395 1.91402 1.91456 1.94247 1.94267 1.83001 1.91421 1.91642 1.91649 1.82076 1.94093 1.93044 1.93779 1.92005 1.91248 -3.13959 0.00217 1.07018 -1.07076 3.14129 -3.10946 0.01020 -1.08839 3.12314 1.05276 -3.13914 0.00193 1.06982 -1.07131 3.14075 -0.66759 2.53898 -2.93460 1.25848 -0.87077 -3.14071 -3.14067 0.00110 -3.13910 0.00041 0.00014 -3.14098 3.14151 0.00039 -0.00020 3.14154 -3.14156 0.00018 -3.13986 0.00157 0.00150 -3.14026 0.00262 -3.12273 3.13999 0.01464 -0.01790 3.13541 3.12806 -0.00181 3.13863 -0.00091 -0.00733 3.13632 -0.00065 3.14143 3.14078 -0.00032 3.14153 -0.00054 0.00011 3.14123 0.01109 3.08558 -3.10958 -0.03509 -3.09511 0.02999 0.02401 -3.13407 -3.14078 0.00055 0.00027 -3.14158 3.10170 -0.04465 0.02032 -3.12603 -0.00001 -3.14134 3.14144 0.00010 0.00635 -3.13028 3.13593 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.008291 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097248e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 21 10 22 11 23 12 24 6 19 20 13 15 19 14 16 20 11 13 12 14 17 18 25 26 17 27 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.3989 1.4644 1.4087 1.4644 1.3949 1.466 1.3982 1.4773 1.431 1.3226 1.3222 1.4268 1.4184 1.4625 1.4233 1.4227 1.4626 1.4348 1.4072 1.4325 1.4107 1.4165 1.4176 1.0952 1.0954 1.4078 1.0939 1.4028 1.0936 1.094 1.0944 1.1055 1.1056 1.1078 1.1078 1.0997 1.1075 1.1 1.1072 1.1073 1.1072 1.0995 1.101 1.1004 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 11 12 6 5 13 13 15 14 14 16 1 1 11 2 2 12 3 3 9 4 4 10 7 7 9 8 8 10 7 7 17 8 8 18 11 11 15 12 12 16 5 5 7 6 6 8 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 1 2 3 4 5 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 24 19 20 15 19 19 16 20 20 11 13 13 12 14 14 9 17 17 10 18 18 9 25 25 10 26 26 17 27 27 18 28 28 15 29 29 16 30 30 7 31 31 8 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.1005 117.4625 117.3867 120.3294 111.5442 111.6189 118.976 118.8772 122.1468 118.8774 118.9028 122.2194 115.5812 125.0347 119.3841 116.8043 123.795 119.3892 115.7409 124.8485 119.4106 125.7495 115.2735 118.876 121.1246 118.7372 120.1382 121.3496 118.5596 120.0844 120.3388 118.6455 121.0157 119.9034 118.8208 121.2721 120.7659 119.9037 119.3304 121.5738 116.9668 121.4588 122.0445 119.8612 118.0943 121.9508 119.9039 118.1453 111.382 111.3778 104.9605 109.5796 109.7209 109.7228 111.4189 105.101 111.2027 109.6631 109.6631 109.6937 111.2969 111.3031 104.8548 109.6768 109.8012 109.8072 104.3312 111.201 110.6076 111.0224 110.014 109.574 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 10 10 10 23 23 11 11 11 24 24 12 12 12 19 6 6 5 5 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 7 7 27 27 8 8 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 9 9 21 21 21 10 10 22 22 22 11 11 23 23 23 12 12 24 24 24 6 19 19 20 20 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 13 33 34 35 12 14 36 37 38 9 17 39 40 41 10 18 42 43 44 20 7 31 8 32 9 25 9 25 17 27 17 27 5 31 5 31 10 26 10 26 18 28 18 28 6 32 6 32 3 17 3 17 7 25 7 25 4 18 4 18 8 26 8 26 15 29 15 29 16 30 16 30 11 29 11 29 12 30 12 -179.8752 0.1384 61.3141 -61.3521 179.981 -178.2084 0.5487 -62.2967 179.0027 60.3783 -179.8527 0.1209 61.2968 -61.3806 179.953 -38.1635 145.5536 -168.0577 72.1912 -49.7987 -179.9451 -179.9395 0.0388 -179.8601 0.0435 0.0054 -179.9682 179.992 0.0184 -0.0054 180.0033 -179.9916 0.0171 -179.901 0.1203 0.0852 -179.8935 0.1524 -178.9244 179.9113 0.8346 -1.0283 179.6539 179.2211 -0.0967 179.8645 -0.0407 -0.385 179.7098 -0.0259 179.999 179.9613 -0.0138 179.9902 -0.0366 0.0042 179.9774 0.6426 176.8039 -178.1719 -2.0106 -177.352 1.7109 1.3747 -179.5624 -179.9587 0.0306 0.014 -179.9967 177.7192 -2.5578 1.1639 -179.1131 -0.0043 -179.9937 179.9868 -0.0026 0.3657 -179.3449 179.6664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 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10.938337 0.000000 2.397722 12.298208 1.394873 12.992809 5.154372 6.487715 2.848801 8.827850 1.434815 11.201048 0.000000 12.309592 2.419959 13.026759 1.398164 6.493695 5.159628 8.832930 2.854476 11.201471 1.432450 11.636096 0.000000 2.489418 10.889902 3.690775 11.144264 3.709424 4.753961 1.426757 7.189842 1.407153 9.653422 2.453583 9.850590 0.000000 10.891912 2.486978 11.206476 3.773506 4.752751 3.705591 7.189735 1.423331 9.649913 1.410678 9.846458 2.454634 8.404297 0.000000 4.237322 9.887351 3.761564 10.765412 2.919990 4.339286 1.418373 6.537633 2.841469 8.839690 2.455265 9.383873 2.451148 7.461469 0.000000 9.893743 4.251008 10.773096 3.688365 4.341869 2.922048 6.537357 1.422708 8.833996 2.844623 9.378307 2.461725 7.459417 2.450683 7.259350 0.000000 3.702126 11.237721 2.491994 12.172265 4.326127 5.740628 2.451697 7.941010 2.461937 10.221916 1.416470 10.789460 2.820840 8.834549 1.407785 8.662261 0.000000 11.242375 3.716691 12.173876 2.378456 5.737141 4.322538 7.936282 2.445792 10.212601 2.454169 10.779223 1.417644 8.829108 2.809689 8.656520 1.402801 10.060871 0.000000 4.977295 8.403231 5.702040 8.743423 1.322595 2.277476 1.462456 4.708971 3.789196 7.167942 4.310847 7.418529 2.487924 5.918488 2.521506 5.087999 3.804291 6.483480 0.000000 8.407755 4.972106 8.790654 5.710006 2.278193 1.322237 4.710612 1.462644 7.166397 3.792056 7.414591 4.316603 5.921438 2.485477 5.088923 2.526334 6.488483 3.800017 3.439036 0.000000 1.464378 13.488782 4.108755 13.378937 6.483713 7.321004 4.304465 9.718711 2.442919 12.183935 3.736398 12.180072 2.877824 11.026482 5.132623 9.722951 4.904040 11.005189 5.182866 8.582790 0.000000 13.465154 1.464407 13.446121 4.350634 7.296019 6.462776 9.694536 4.293928 12.156832 2.455923 12.148485 3.754577 11.004988 2.871512 9.697451 5.134795 10.979769 4.908706 8.558615 5.161185 13.732074 0.000000 4.110187 14.050817 1.465974 15.054073 7.204690 8.611790 5.137642 10.820442 3.738736 13.077111 2.444583 13.670433 4.897338 11.680855 4.289496 11.533601 2.881961 12.934208 6.578308 9.365156 5.573886 13.702049 0.000000 14.723138 2.832755 15.399504 1.477288 8.872956 7.574067 11.233632 5.222963 13.611626 3.087561 14.014698 2.494648 12.266735 4.459904 11.725486 4.893227 13.122225 3.677561 9.833078 6.654497 14.579159 4.187180 15.992443 0.000000 2.767217 10.932093 4.568813 10.899648 3.999539 4.764835 2.176578 7.163804 2.174148 9.630917 3.450988 9.667663 1.095153 8.470425 3.437532 7.221706 3.915892 8.539087 2.678792 6.034361 2.556805 11.190749 5.869130 12.079393 0.000000 10.931484 2.752528 10.984363 4.684698 4.761438 3.993306 7.163199 2.171745 9.627917 2.176941 9.663644 3.451401 8.470826 1.095390 7.223968 3.436978 8.543631 3.904944 6.030137 2.673013 11.209461 2.536046 11.327084 5.176067 8.675812 0.000000 5.331167 9.096347 4.667589 10.207020 2.599853 4.007270 2.167005 5.960469 3.935208 8.136391 3.451191 8.811491 3.437090 6.733957 1.093875 6.854294 2.182979 8.223254 2.735113 4.498551 6.200397 8.799847 4.955315 11.091284 4.331500 6.381047 0.000000 9.106231 5.344461 10.194736 4.559035 4.013881 2.607193 5.962432 2.172580 8.132048 3.938110 8.807742 3.456773 6.733197 3.437278 6.855851 1.093588 8.231431 2.180937 4.500912 2.743976 8.828078 6.200650 11.062652 5.821513 6.379940 4.331852 6.608960 0.000000 4.575197 11.550537 2.765907 12.712400 4.987305 6.418175 3.437952 8.465157 3.455784 10.631525 2.179080 11.317575 3.914843 9.225032 2.165084 9.313783 1.094017 10.696754 4.683590 7.002624 5.871958 11.157232 2.557450 13.592122 5.009864 8.811907 2.507380 8.980814 0.000000 11.601002 4.565982 12.735000 2.527926 6.449558 5.018637 8.499648 3.448912 10.663771 3.429476 11.346764 2.148175 9.261181 3.903559 9.343354 2.183602 10.733470 1.094436 7.037301 4.704539 11.229749 5.859123 13.582314 3.874948 8.850754 4.998907 9.004388 2.541657 11.436744 0.000000 5.064606 8.553422 6.263151 8.521312 2.104151 2.427225 2.209913 4.774927 4.091445 7.235538 4.912404 7.269653 2.686124 6.112316 3.497309 4.834779 4.660931 6.177838 1.105522 3.739493 4.950060 8.889672 7.294929 9.689757 2.405574 6.411664 3.828913 4.054199 5.621670 6.576106 0.000000 8.557508 5.052881 8.601125 6.308402 2.429289 2.104375 4.779691 2.210746 7.237889 4.094932 7.269089 4.917540 6.119152 2.685834 4.839901 3.502634 6.185065 4.655953 3.741604 1.105633 8.912952 4.921144 9.010114 7.101770 6.419392 2.401290 4.056306 3.837808 6.540328 5.637274 4.312891 0.000000 2.134132 13.087109 4.635019 12.889799 6.233126 6.970722 4.224290 9.324522 2.767578 11.771133 4.104079 11.718991 2.866242 10.651467 5.181645 9.264819 5.129993 10.521365 4.933341 8.245711 1.107803 13.377587 6.077259 14.147994 2.355211 10.881789 6.202407 8.348980 6.135642 10.712950 4.596992 8.637620 0.000000 2.134085 13.092995 4.636754 12.887009 6.232591 6.969094 4.223584 9.322698 2.767787 11.769225 4.105433 11.711602 2.864955 10.650064 5.182095 9.262568 5.131284 10.515464 4.931875 8.245065 1.107810 13.393799 6.078424 14.052100 2.352307 10.883693 6.202850 8.347547 6.137355 10.704983 4.593824 8.638314 1.810250 0.000000 2.045741 14.579703 4.503992 14.418165 7.581519 8.415298 5.372364 10.806210 3.319092 13.268645 4.443275 13.237560 3.949706 12.120865 6.113549 10.777366 5.729457 12.041128 6.282310 9.680912 1.099654 14.831369 5.927171 15.628783 3.650558 12.309099 7.196692 9.860861 6.620903 12.227144 6.033111 10.010560 1.805159 1.805186 0.000000 13.087621 2.134346 12.975698 4.873646 6.961873 6.232833 9.317794 4.232642 11.763167 2.787435 11.698819 4.132997 10.651156 2.868633 9.250659 5.210566 10.503864 5.156710 8.241877 4.927450 13.410746 1.107457 13.188531 4.670392 10.889514 2.331581 8.328411 6.233154 10.642932 6.151177 8.639662 4.574587 13.141137 13.033512 14.508567 0.000000 14.553338 2.047892 14.485468 4.776914 8.388730 7.561299 10.779503 5.364293 13.238643 3.332842 13.201270 4.467433 12.097564 3.944646 10.747331 6.120480 12.009837 5.742024 9.655726 6.260928 14.830463 1.100017 14.699140 4.321693 12.289945 3.629723 9.827363 7.201736 12.146849 6.612450 9.987927 6.002063 14.471971 14.493348 15.929802 1.804532 0.000000 13.030183 2.131461 12.937391 4.835318 6.915387 6.177426 9.268784 4.183634 11.710945 2.770383 11.658059 4.102651 10.594573 2.846731 9.215861 5.144429 10.472215 5.099376 8.187094 4.882887 13.343665 1.107180 13.161733 4.929235 10.824549 2.335545 8.303172 6.158396 10.621578 6.089638 8.575062 4.549067 12.946113 13.089142 14.440250 1.810382 1.804644 0.000000 4.636331 13.756881 2.134085 14.861151 7.085079 8.498230 5.184812 10.627495 4.106158 12.824905 2.769468 13.471229 5.123761 11.424920 4.210065 11.404166 2.869022 12.793724 6.572135 9.172689 6.076617 13.359715 1.107293 15.721301 6.132654 11.023957 4.745015 10.990337 2.356062 13.480173 7.356022 8.754417 6.656519 6.406587 6.498716 12.771450 14.340104 12.877044 0.000000 4.638546 13.751095 2.134120 14.863558 7.086109 8.499999 5.186572 10.629238 4.108087 12.826590 2.770129 13.477674 5.126016 11.426211 4.210710 11.406225 2.868690 12.798731 6.574079 9.173500 6.078482 13.343185 1.107238 15.806977 6.135187 11.021983 4.745222 10.991784 2.353644 13.486710 7.358881 8.753868 6.407363 6.659139 6.500642 12.880999 14.318153 12.731345 1.810448 0.000000 4.499599 15.147691 2.045581 16.119632 8.260131 9.656050 6.117465 11.893348 4.441693 14.165721 3.317457 14.739721 5.718935 12.771824 5.356101 12.575011 3.953138 13.977174 7.573193 10.441620 5.922279 14.801014 1.099488 17.070312 6.614384 12.425764 6.051473 12.071241 3.651386 14.600579 8.228215 10.104449 6.494851 6.496053 6.080734 14.284555 15.796500 14.256862 1.805497 1.805517 0.000000 15.517731 3.885952 16.307875 2.049321 9.787633 8.447807 12.109751 6.155277 14.450270 4.128282 14.917733 3.338314 13.084986 5.495131 12.669566 5.653980 14.072136 4.331915 10.685917 7.605696 15.296543 5.218344 16.948794 1.100977 12.831938 6.252505 12.075155 6.492176 14.578863 4.269967 10.463387 8.118176 14.839676 14.749641 16.327106 5.738921 5.246946 5.939617 16.698127 16.777626 18.019413 0.000000 15.086217 2.320758 15.605104 2.137534 9.087876 7.859284 11.498309 5.434930 13.921512 3.047370 14.231408 2.900785 12.606559 4.441135 11.879948 5.346227 13.262630 4.255461 10.135860 6.819042 15.029011 3.513868 16.115721 1.100405 12.497574 4.978056 11.171449 6.354978 13.660255 4.627118 10.092702 7.121988 14.587273 14.556681 16.096255 4.150213 3.450301 4.257776 15.837869 15.865819 17.205083 1.814461 0.000000 14.530910 2.994214 15.167299 2.134400 8.707534 7.449771 11.046081 5.165120 13.413473 3.179899 13.793333 2.744713 12.086797 4.415651 11.511358 4.913542 12.893449 3.827739 9.671403 6.531747 14.412929 4.221347 15.742159 1.105973 11.922597 5.081119 10.872047 5.825859 13.348716 4.092470 9.555985 6.945747 14.060592 13.828321 15.461846 4.444100 4.407858 5.101632 15.405425 15.614172 16.816587 1.807985 1.802645 0.000000 0.7000697 0.0554508 0.0515286 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= 257 257 257 257 257 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 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 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 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= 11832 LenP2D= 36675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.53D-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= 253 253 253 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.45815783789 -1106.56617935180 -0.108021513908 -1106.65020314236 -0.084023790561 -1106.06949328639 0.580709855977 -1106.70320570485 -0.633712418467 -1106.76198361275 -0.058777907896 -1106.76464699129 -0.002663378540 -1106.76487134255 -0.000224351259 -1106.76491283256 -0.000041490008 -1106.76491683739 -0.000004004837 -1106.76494655521 -0.000029717822 -1106.76495157433 -0.000005019118 -1106.76494611306 0.000005461272 -1106.76495215944 -0.000006046380 -1106.76495242064 -0.000000261197 -1106.76495242376 -0.000000003123 -1106.76495242390 -0.000000000143 -1106.76495242394 -0.000000000032 -1106.76495242 18 1.102637680208e+03 -6.204612337274e+03 2.184962081978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 1.65357150e-01 -4.83214163e-01 -1.52694096e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006188620 0.000631444 -0.001985069 0.001439507 -0.003998092 -0.008334239 -0.006283505 0.000723770 -0.001875954 0.003072066 0.001941985 0.002936771 0.000758606 -0.003532475 0.004333830 -0.000924897 0.002433425 0.005466889 0.016382007 0.010021741 -0.008628231 -0.018112506 -0.006892048 -0.009955347 -0.009293846 -0.009947698 0.009258385 0.007486788 0.005772516 0.009077980 0.000247262 0.012067192 -0.014127458 -0.009206542 0.002968488 0.007074232 0.005053505 0.001947547 0.001282009 -0.003221734 -0.001439582 0.000935206 -0.000851319 -0.011377614 0.011452858 -0.001780683 0.008028254 0.014001005 0.008016852 -0.005228285 0.007128920 -0.010732646 0.000216575 0.002424355 -0.022218384 -0.001776067 -0.002150476 0.023185784 0.001952322 -0.001434621 -0.014568373 -0.002932180 0.000429519 0.012950214 0.002599710 0.001212503 -0.010355883 0.005478137 -0.008261816 0.015615695 0.005952088 0.007092575 0.002383859 0.004080622 -0.004139582 -0.001879603 -0.002698610 -0.004541032 0.002605568 0.001095923 -0.000723273 -0.002180472 -0.000892675 -0.001310922 -0.002298966 -0.003216236 0.003545856 0.002634674 0.000647951 0.001069794 0.007044421 0.001500253 -0.000079085 -0.007067800 -0.001555037 -0.000582100 0.006298829 0.000151896 -0.007327018 0.004829206 0.008167117 0.000112508 0.002449774 0.005646172 -0.005859385 -0.004654266 -0.007686898 -0.001807203 -0.001791476 -0.004230383 -0.007330315 -0.005797657 0.001382023 -0.007088779 0.000479129 -0.000821878 0.009167532 0.001849188 -0.008767254 0.002274662 -0.002842316 -0.005467398 0.005688077 0.007563127 -0.000580007 -0.002531155 0.004852769 -0.000028015 -0.003453161 0.005052662 -0.002338720 -0.002439245 0.023185784 0.006758146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.78806650651 -1106.78808537201 -0.000018865496 -1106.78808538041 -0.000000008399 -1106.78808544222 -0.000000061817 -1106.78808546338 -0.000000021159 -1106.78808546631 -0.000000002931 -1106.78808546652 -0.000000000210 -1106.78808546654 -0.000000000015 -1106.78808546655 -0.000000000010 -1106.78808547 9 1.101560509766e+03 -6.153764301296e+03 2.160237318109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 -18.800282 -18.796743 -18.791522 -18.786036 -14.008937 -14.008495 -9.970313 -9.969196 -9.966649 -9.966264 -9.958517 -9.952867 -9.949820 -9.938519 -9.928987 -9.928856 -9.915111 -9.913713 -9.912162 -9.909393 -9.909365 -9.903609 -9.902098 -9.900198 -0.980321 -0.978342 -0.962556 -0.955200 -0.895585 -0.790071 -0.778776 -0.756544 -0.703218 -0.689245 -0.687043 -0.683592 -0.647065 -0.646410 -0.635831 -0.621696 -0.577695 -0.555114 -0.551227 -0.549435 -0.514377 -0.498111 -0.480993 -0.474053 -0.465858 -0.451191 -0.443881 -0.434744 -0.421339 -0.418998 -0.418317 -0.416835 -0.408806 -0.405904 -0.400283 -0.398198 -0.393608 -0.384980 -0.380978 -0.371061 -0.366897 -0.357237 -0.350207 -0.346930 -0.337126 -0.332280 -0.324756 -0.318613 -0.301895 -0.297609 -0.288760 -0.286872 -0.280055 -0.276904 -0.273826 -0.270085 -0.256588 -0.235312 -0.216187 -0.208488 -0.186578 -0.176411 -0.169846 -0.089916 -0.047448 -0.030865 -0.029948 0.012157 0.022192 0.025629 0.026774 0.056895 0.059547 0.082969 0.089268 0.090011 0.092125 0.102015 0.110058 0.113470 0.115457 0.124869 0.126787 0.140391 0.147785 0.155731 0.158978 0.160937 0.161761 0.164695 0.167050 0.167071 0.169341 0.172976 0.179691 0.180541 0.184436 0.193670 0.197568 0.201941 0.209006 0.216425 0.227182 0.228424 0.236553 0.238359 0.247548 0.250424 0.259224 0.261546 0.264870 0.269679 0.275965 0.276501 0.282771 0.289475 0.292805 0.300070 0.303601 0.307729 0.310678 0.312641 0.314170 0.322344 0.324075 0.335713 0.344904 0.349895 0.352749 0.354803 0.367582 0.372131 0.384767 0.390745 0.392016 0.395228 0.397761 0.400427 0.404645 0.405349 0.411693 0.414459 0.419892 0.425969 0.427286 0.437449 0.442382 0.453142 0.455444 0.460539 0.463396 0.479460 0.496598 0.507560 0.511072 0.513989 0.515373 0.550351 0.566345 0.579200 0.584262 0.592468 0.605687 0.610361 0.619288 0.626199 0.633943 0.645577 0.652969 0.661169 0.672487 0.679398 0.708574 0.719392 0.737119 0.740920 0.750749 0.765156 0.781574 0.790531 0.820393 0.840017 0.843832 0.850319 0.857791 0.865630 0.873349 0.881218 0.896137 0.918476 0.938414 0.949025 0.963587 0.971263 1.001276 1.010116 1.015417 1.028032 1.037023 1.043180 1.044182 1.045413 1.048167 1.057169 1.060229 1.064075 1.081745 1.091761 1.098606 1.105982 1.125421 1.133345 1.141583 1.148353 1.188426 1.203540 1.216015 1.232844 1.240262 1.251873 1.262920 1.318787 1.347269 1.394541 1.444659 1.474346 1.483659 1.582057 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13234 0.85934 0.94756 0.90193 1.14301 0.97315 1.31059 0.35322 0.14801 0.47458 1.13231 0.85938 0.94162 0.90831 1.14501 0.97066 1.31718 0.37239 0.16206 0.48457 1.13234 0.85933 0.94861 0.89914 1.06122 1.06453 1.30022 0.26904 0.22633 0.46966 1.13231 0.85942 0.94219 0.90188 0.96510 1.22823 1.23838 0.15759 0.41407 0.43804 1.15996 0.83005 0.90139 0.82696 0.86704 1.12629 0.85129 -0.01906 0.25318 0.29687 1.15997 0.83004 0.90205 0.82541 0.86773 1.12720 0.84869 -0.02026 0.25308 0.29553 1.17433 0.81394 0.75449 0.42244 0.90354 0.91733 0.79507 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1.17445 0.81396 0.77458 0.51353 0.90574 0.93615 0.73209 0.08127 0.23016 0.22310 1.17435 0.81431 0.74829 0.68847 0.97394 0.69748 0.96404 0.22692 0.06456 0.18542 1.17435 0.81430 0.74815 0.68833 0.97124 0.69518 0.96685 0.22402 0.06484 0.18822 1.17435 0.81430 0.74872 0.68867 0.95686 0.71347 0.96520 0.22409 0.06743 0.18509 1.17438 0.81431 0.75101 0.68166 0.77983 0.94287 0.90275 0.11431 0.17610 0.16799 0.51444 0.24139 0.51446 0.24643 0.51138 0.21960 0.51136 0.21582 0.51555 0.24118 0.51108 0.23536 0.51072 0.25242 0.51092 0.25366 0.51153 0.26721 0.51156 0.26741 0.51282 0.23958 0.51163 0.26508 0.51308 0.24370 0.51127 0.26076 0.51140 0.26581 0.51143 0.26577 0.51273 0.23878 0.51415 0.25740 0.51055 0.23591 0.51266 0.27207 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.243739 -0.293502 -0.230414 -0.277215 -0.093967 -0.089443 0.462063 0.457576 0.226576 0.252527 0.205137 0.194186 -0.506387 -0.506522 -0.415056 -0.388976 -0.318330 -0.318774 -0.383989 -0.385036 -0.537781 -0.535479 -0.538172 -0.505215 0.244170 0.239104 0.269026 0.272827 0.243265 0.253561 0.236855 0.235416 0.221255 0.221025 0.247598 0.223294 0.243229 0.227970 0.222793 0.222794 0.248493 0.228450 0.253539 0.215268 0.00000 1.74982325e-01 -1.15025964e+00 3.83067489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4448 -2.9237 0.9737 3.1135 -112.1441 -111.1981 -147.0468 -11.5994 6.3054 1.8056 11.3189 12.2649 -23.5838 -11.5994 6.3054 1.8056 153.4894 -25.9134 82.3013 -68.4277 -159.0747 80.2543 0.6190 -8.8409 22.5375 23.5966 -20900.1069 -1793.5663 -262.9946 117.5717 787.5586 -253.5376 15.1968 457.3597 10.4310 -3119.1911 -4021.9106 -391.2176 85.6141 111.9582 -35.6194 0 -1106.7880855 3.84E-9 1.654E-5 8.4153168,9.1186563,-17.5339731,-8.6239056,4.6878749,1.3423855 C01 [X(C18H20N2O4)] 0.1749823 -1.1502596 0.3830675 @ -0.000022402 0.000008580 -0.000018013 -0.000018103 -0.000024896 -0.000011084 -0.000029850 -0.000002748 0.000011259 -0.000010938 0.000019762 0.000030737 -0.000061269 0.000072280 -0.000011120 0.000033007 -0.000052790 0.000004274 -0.000015704 0.000008949 -0.000001896 0.000020264 0.000000907 0.000002644 0.000009634 -0.000004636 0.000008741 0.000004252 0.000008997 0.000016762 0.000021196 0.000014492 -0.000009640 0.000016945 -0.000012727 -0.000014480 -0.000000721 -0.000014176 -0.000000750 -0.000032048 0.000003972 0.000006221 -0.000000103 -0.000010163 -0.000005752 0.000012206 -0.000010048 0.000007992 0.000015479 0.000019538 -0.000005282 -0.000004105 -0.000011856 -0.000001675 0.000040626 -0.000052991 0.000031031 -0.000009400 0.000045571 -0.000016624 0.000019754 -0.000017253 0.000015408 -0.000001258 -0.000018451 -0.000000910 0.000002252 0.000008094 -0.000012285 0.000012587 -0.000010980 -0.000040992 -0.000003378 0.000006107 0.000000259 0.000004762 0.000009808 -0.000003070 -0.000004282 -0.000000566 -0.000003854 0.000001570 0.000001367 0.000001389 0.000002160 0.000008152 -0.000002552 0.000002657 0.000000989 0.000006235 0.000001179 -0.000004301 -0.000012311 0.000002554 -0.000000959 0.000003653 0.000002994 -0.000001789 0.000000423 0.000001716 0.000001632 -0.000001332 -0.000000520 -0.000007288 0.000004186 0.000006462 -0.000003226 -0.000003617 0.000000462 0.000003582 -0.000002615 0.000001709 0.000004484 -0.000000046 -0.000001507 0.000000932 -0.000007329 -0.000001087 -0.000000752 -0.000003157 0.000000891 0.000005435 -0.000006266 -0.000014078 0.000002565 0.000004769 -0.000007835 0.000006795 0.000024032 0.000001270 -0.000000396 0.000016637 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,13,14,19,20,7,8,11,12,9,10,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s3s9;s4s10;s7s9;s8s10;s7;s8;s11s15;s12s16;s5s7;s6s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264082 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,13,14,19,20,7,8,11,12,9,10,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s3s9;s4s10;s7s9;s8s10;s7;s8;s11s15;s12s16;s5s7;s6s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3847.inp" -scrdir="/scratch/" chk=000264082-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 000264082 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000071 0.000020 0.147561 0.021139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.397318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.1783655795 280 656 280 87 87 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 0 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,13,14,19,20,7,8,11,12,9,10,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s3s9;s4s10;s7s9;s8s10;s7;s8;s11s15;s12s16;s5s7;s6s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.377970 0.000000 2.644661 13.645264 0.000000 13.582034 2.887190 14.385789 0.000000 6.175820 7.235115 6.539550 7.864466 0.000000 7.240672 6.172982 7.881522 6.505984 1.430963 0.000000 3.780335 9.672391 4.241129 10.174057 2.437327 3.673358 0.000000 9.676742 3.781997 10.212147 4.247365 3.673480 2.436084 6.067568 0.000000 1.398927 12.134750 2.396409 12.511715 4.901549 6.065756 2.468044 8.491189 0.000000 12.141982 1.408685 12.570738 2.519328 6.069224 4.903161 8.495059 2.470849 10.938337 0.000000 2.397723 12.298209 1.394872 12.992809 5.154372 6.487715 2.848800 8.827849 1.434815 11.201049 0.000000 12.309591 2.419959 13.026758 1.398164 6.493694 5.159628 8.832930 2.854476 11.201470 1.432450 11.636096 0.000000 2.489418 10.889902 3.690775 11.144263 3.709424 4.753960 1.426757 7.189841 1.407153 9.653422 2.453584 9.850589 0.000000 10.891912 2.486978 11.206476 3.773506 4.752751 3.705591 7.189736 1.423331 9.649913 1.410678 9.846459 2.454633 8.404298 0.000000 4.237321 9.887352 3.761564 10.765411 2.919990 4.339287 1.418372 6.537633 2.841468 8.839690 2.455265 9.383872 2.451148 7.461469 0.000000 9.893743 4.251008 10.773096 3.688364 4.341869 2.922049 6.537358 1.422709 8.833996 2.844623 9.378308 2.461724 7.459417 2.450683 7.259351 0.000000 3.702127 11.237721 2.491993 12.172265 4.326127 5.740629 2.451697 7.941010 2.461937 10.221917 1.416470 10.789459 2.820841 8.834549 1.407785 8.662261 0.000000 11.242375 3.716692 12.173876 2.378455 5.737141 4.322538 7.936283 2.445793 10.212601 2.454169 10.779224 1.417644 8.829108 2.809689 8.656520 1.402801 10.060872 0.000000 4.977294 8.403231 5.702039 8.743422 1.322595 2.277476 1.462456 4.708971 3.789196 7.167942 4.310848 7.418529 2.487924 5.918489 2.521506 5.087999 3.804291 6.483480 0.000000 8.407754 4.972107 8.790654 5.710005 2.278193 1.322237 4.710613 1.462644 7.166397 3.792057 7.414591 4.316602 5.921438 2.485477 5.088923 2.526334 6.488483 3.800018 3.439036 0.000000 1.464378 13.488782 4.108754 13.378936 6.483713 7.321003 4.304464 9.718710 2.442919 12.183934 3.736398 12.180071 2.877824 11.026482 5.132622 9.722951 4.904041 11.005189 5.182866 8.582789 0.000000 13.465153 1.464407 13.446121 4.350634 7.296019 6.462776 9.694536 4.293929 12.156832 2.455923 12.148485 3.754577 11.004987 2.871512 9.697451 5.134795 10.979768 4.908706 8.558615 5.161185 13.732074 0.000000 4.110187 14.050818 1.465974 15.054073 7.204691 8.611790 5.137642 10.820442 3.738736 13.077111 2.444582 13.670432 4.897338 11.680856 4.289496 11.533602 2.881961 12.934208 6.578308 9.365156 5.573886 13.702049 0.000000 14.723138 2.832755 15.399504 1.477288 8.872956 7.574067 11.233633 5.222964 13.611626 3.087561 14.014698 2.494648 12.266735 4.459904 11.725487 4.893227 13.122225 3.677561 9.833078 6.654497 14.579158 4.187180 15.992443 0.000000 2.767217 10.932093 4.568813 10.899648 3.999539 4.764835 2.176577 7.163803 2.174147 9.630917 3.450988 9.667662 1.095152 8.470426 3.437531 7.221706 3.915892 8.539087 2.678792 6.034361 2.556805 11.190749 5.869130 12.079393 0.000000 10.931484 2.752529 10.984363 4.684698 4.761437 3.993306 7.163199 2.171745 9.627917 2.176942 9.663644 3.451401 8.470826 1.095390 7.223968 3.436979 8.543631 3.904944 6.030136 2.673013 11.209461 2.536046 11.327084 5.176067 8.675811 0.000000 5.331167 9.096347 4.667589 10.207019 2.599853 4.007270 2.167005 5.960469 3.935208 8.136391 3.451191 8.811490 3.437091 6.733957 1.093875 6.854295 2.182980 8.223255 2.735114 4.498551 6.200398 8.799846 4.955315 11.091284 4.331500 6.381046 0.000000 9.106231 5.344461 10.194736 4.559035 4.013881 2.607193 5.962432 2.172580 8.132048 3.938110 8.807743 3.456773 6.733197 3.437278 6.855851 1.093588 8.231431 2.180937 4.500912 2.743975 8.828078 6.200650 11.062652 5.821513 6.379940 4.331852 6.608960 0.000000 4.575197 11.550537 2.765907 12.712399 4.987304 6.418175 3.437952 8.465157 3.455784 10.631525 2.179080 11.317574 3.914843 9.225031 2.165084 9.313783 1.094016 10.696754 4.683589 7.002624 5.871958 11.157232 2.557450 13.592121 5.009863 8.811906 2.507380 8.980813 0.000000 11.601002 4.565982 12.735000 2.527926 6.449559 5.018637 8.499649 3.448913 10.663770 3.429476 11.346765 2.148176 9.261181 3.903559 9.343355 2.183602 10.733470 1.094437 7.037302 4.704539 11.229749 5.859124 13.582314 3.874948 8.850754 4.998908 9.004388 2.541657 11.436744 0.000000 5.064606 8.553422 6.263151 8.521312 2.104152 2.427225 2.209914 4.774926 4.091445 7.235538 4.912405 7.269653 2.686124 6.112316 3.497310 4.834779 4.660932 6.177838 1.105523 3.739492 4.950060 8.889672 7.294930 9.689757 2.405574 6.411664 3.828914 4.054199 5.621670 6.576106 0.000000 8.557508 5.052881 8.601124 6.308401 2.429288 2.104375 4.779691 2.210746 7.237888 4.094932 7.269089 4.917540 6.119152 2.685834 4.839901 3.502633 6.185065 4.655953 3.741604 1.105633 8.912951 4.921144 9.010114 7.101770 6.419392 2.401290 4.056306 3.837808 6.540328 5.637274 4.312891 0.000000 2.134131 13.087110 4.635019 12.889798 6.233127 6.970722 4.224290 9.324522 2.767577 11.771134 4.104079 11.718991 2.866242 10.651467 5.181644 9.264820 5.129993 10.521366 4.933341 8.245711 1.107803 13.377587 6.077259 14.147994 2.355211 10.881790 6.202408 8.348980 6.135642 10.712950 4.596992 8.637620 0.000000 2.134085 13.092996 4.636754 12.887009 6.232592 6.969094 4.223584 9.322698 2.767787 11.769226 4.105433 11.711602 2.864955 10.650064 5.182095 9.262568 5.131285 10.515464 4.931875 8.245065 1.107810 13.393799 6.078424 14.052100 2.352308 10.883693 6.202851 8.347547 6.137355 10.704983 4.593824 8.638314 1.810250 0.000000 2.045741 14.579704 4.503992 14.418165 7.581519 8.415298 5.372364 10.806210 3.319092 13.268646 4.443276 13.237560 3.949707 12.120865 6.113549 10.777367 5.729457 12.041129 6.282310 9.680912 1.099655 14.831369 5.927171 15.628784 3.650559 12.309100 7.196693 9.860861 6.620903 12.227145 6.033111 10.010560 1.805159 1.805187 0.000000 13.087622 2.134347 12.975698 4.873646 6.961873 6.232834 9.317795 4.232642 11.763167 2.787435 11.698820 4.132997 10.651157 2.868633 9.250659 5.210566 10.503864 5.156710 8.241877 4.927451 13.410746 1.107457 13.188531 4.670393 10.889514 2.331582 8.328411 6.233155 10.642932 6.151178 8.639663 4.574587 13.141138 13.033512 14.508568 0.000000 14.553338 2.047892 14.485467 4.776915 8.388730 7.561300 10.779503 5.364294 13.238642 3.332842 13.201270 4.467433 12.097564 3.944646 10.747332 6.120480 12.009837 5.742024 9.655726 6.260928 14.830463 1.100017 14.699141 4.321694 12.289945 3.629723 9.827363 7.201736 12.146849 6.612450 9.987928 6.002064 14.471971 14.493348 15.929802 1.804531 0.000000 13.030184 2.131461 12.937391 4.835318 6.915388 6.177427 9.268785 4.183635 11.710945 2.770383 11.658060 4.102651 10.594573 2.846731 9.215861 5.144428 10.472216 5.099376 8.187094 4.882887 13.343665 1.107180 13.161733 4.929235 10.824549 2.335546 8.303172 6.158396 10.621578 6.089639 8.575062 4.549068 12.946113 13.089142 14.440250 1.810383 1.804644 0.000000 4.636331 13.756881 2.134084 14.861150 7.085079 8.498230 5.184811 10.627494 4.106158 12.824905 2.769467 13.471228 5.123761 11.424920 4.210064 11.404166 2.869022 12.793724 6.572135 9.172688 6.076617 13.359715 1.107293 15.721301 6.132653 11.023956 4.745015 10.990337 2.356062 13.480173 7.356022 8.754416 6.656519 6.406587 6.498716 12.771450 14.340103 12.877044 0.000000 4.638546 13.751095 2.134120 14.863558 7.086109 8.499999 5.186571 10.629238 4.108087 12.826591 2.770128 13.477673 5.126016 11.426211 4.210710 11.406225 2.868690 12.798732 6.574079 9.173499 6.078482 13.343185 1.107238 15.806977 6.135187 11.021983 4.745222 10.991784 2.353644 13.486710 7.358881 8.753868 6.407363 6.659139 6.500642 12.880999 14.318153 12.731345 1.810448 0.000000 4.499600 15.147692 2.045582 16.119632 8.260132 9.656050 6.117465 11.893348 4.441694 14.165721 3.317457 14.739720 5.718936 12.771824 5.356101 12.575012 3.953138 13.977175 7.573193 10.441620 5.922280 14.801013 1.099488 17.070313 6.614385 12.425764 6.051473 12.071242 3.651386 14.600579 8.228216 10.104449 6.494851 6.496054 6.080734 14.284555 15.796500 14.256863 1.805497 1.805517 0.000000 15.517731 3.885952 16.307875 2.049322 9.787633 8.447807 12.109752 6.155277 14.450269 4.128282 14.917733 3.338314 13.084986 5.495131 12.669566 5.653980 14.072136 4.331915 10.685917 7.605697 15.296543 5.218345 16.948794 1.100977 12.831938 6.252505 12.075155 6.492176 14.578863 4.269967 10.463387 8.118176 14.839677 14.749641 16.327107 5.738921 5.246947 5.939617 16.698127 16.777626 18.019413 0.000000 15.086217 2.320758 15.605103 2.137534 9.087875 7.859284 11.498309 5.434931 13.921511 3.047370 14.231408 2.900785 12.606559 4.441134 11.879948 5.346226 13.262630 4.255460 10.135859 6.819042 15.029010 3.513868 16.115721 1.100405 12.497574 4.978056 11.171449 6.354978 13.660254 4.627118 10.092701 7.121988 14.587273 14.556681 16.096255 4.150214 3.450302 4.257776 15.837869 15.865819 17.205083 1.814461 0.000000 14.530910 2.994215 15.167299 2.134401 8.707534 7.449771 11.046082 5.165121 13.413473 3.179899 13.793333 2.744713 12.086796 4.415651 11.511358 4.913542 12.893449 3.827739 9.671403 6.531747 14.412929 4.221348 15.742160 1.105973 11.922597 5.081120 10.872047 5.825859 13.348715 4.092470 9.555985 6.945747 14.060593 13.828321 15.461846 4.444101 4.407859 5.101632 15.405425 15.614172 16.816587 1.807985 1.802645 0.000000 C18H20N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,13,14,19,20,7,8,11,12,9,10,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2;s3s9;s4s10;s7s9;s8s10;s7;s8;s11s15;s12s16;s5s7;s6s8;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7000696 0.0554508 0.0515286 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= 11832 LenP2D= 36675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.53D-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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.51372804679 -1106.61179701428 -0.098068967486 -1106.73633275387 -0.124535739596 -1106.76377965776 -0.027446903886 -1106.78548556959 -0.021705911828 -1106.78797813563 -0.002492566042 -1106.78810344714 -0.000125311511 -1106.78811266716 -0.000009220022 -1106.78810337601 0.000009291156 -1106.78810156491 0.000001811098 -1106.78810396229 -0.000002397378 -1106.78810394968 0.000000012605 -1106.78810398556 -0.000000035875 -1106.78810398831 -0.000000002756 -1106.78810398841 -0.000000000092 -1106.78810398846 -0.000000000050 -1106.78810399 16 1.101560360961e+03 -6.153763848684e+03 2.160237018155e+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=784944548. 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= 1.68D-14 1.00D-09 XBig12= 2.70D+03 4.62D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 6.90D+02 6.58D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.36D+00 1.26D-01. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.19D-03 3.31D-03. 95 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.14D-07 2.02D-05. 13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.22D-11 1.92D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.02D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 648.428 12.289 239.538 -1.382 1.363 108.559 1177.680 16.359 462.070 5.123 6.471 166.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.900S Tue Mar 6 02:48:35 2018 -18.80028 -18.79674 -18.79152 -18.78604 -14.00894 -14.00849 -9.97032 -9.96920 -9.96666 -9.96627 -9.95852 -9.95287 -9.94982 -9.93852 -9.92899 -9.92886 -9.91511 -9.91372 -9.91216 -9.90940 -9.90937 -9.90361 -9.90210 -9.90020 -0.98032 -0.97834 -0.96256 -0.95520 -0.89558 -0.79007 -0.77878 -0.75654 -0.70322 -0.68925 -0.68704 -0.68359 -0.64707 -0.64641 -0.63583 -0.62170 -0.57770 -0.55512 -0.55123 -0.54944 -0.51438 -0.49811 -0.48099 -0.47405 -0.46586 -0.45119 -0.44388 -0.43474 -0.42134 -0.41900 -0.41832 -0.41684 -0.40881 -0.40591 -0.40029 -0.39820 -0.39361 -0.38498 -0.38098 -0.37106 -0.36690 -0.35724 -0.35021 -0.34693 -0.33713 -0.33228 -0.32476 -0.31861 -0.30190 -0.29761 -0.28876 -0.28687 -0.28006 -0.27691 -0.27383 -0.27008 -0.25659 -0.23531 -0.21619 -0.20849 -0.18658 -0.17641 -0.16985 -0.08992 -0.04745 -0.03087 -0.02995 0.01216 0.02219 0.02562 0.02677 0.05689 0.05955 0.08297 0.08927 0.09001 0.09212 0.10201 0.11005 0.11346 0.11545 0.12486 0.12679 0.14039 0.14778 0.15573 0.15897 0.16093 0.16176 0.16469 0.16705 0.16707 0.16934 0.17297 0.17969 0.18054 0.18443 0.19367 0.19756 0.20193 0.20900 0.21642 0.22717 0.22842 0.23655 0.23835 0.24754 0.25042 0.25922 0.26154 0.26487 0.26966 0.27595 0.27649 0.28273 0.28947 0.29280 0.30007 0.30360 0.30770 0.31068 0.31262 0.31415 0.32234 0.32405 0.33571 0.34490 0.34988 0.35274 0.35479 0.36758 0.37213 0.38477 0.39073 0.39201 0.39520 0.39774 0.40044 0.40463 0.40533 0.41169 0.41446 0.41987 0.42594 0.42728 0.43744 0.44238 0.45313 0.45543 0.46053 0.46339 0.47945 0.49660 0.50756 0.51108 0.51398 0.51535 0.55035 0.56635 0.57920 0.58426 0.59246 0.60568 0.61036 0.61930 0.62620 0.63396 0.64558 0.65297 0.66118 0.67249 0.67940 0.70859 0.71939 0.73712 0.74092 0.75075 0.76515 0.78157 0.79054 0.82039 0.84002 0.84384 0.85032 0.85779 0.86563 0.87335 0.88122 0.89614 0.91848 0.93841 0.94902 0.96358 0.97126 1.00126 1.01010 1.01541 1.02802 1.03701 1.04318 1.04417 1.04541 1.04817 1.05717 1.06022 1.06407 1.08174 1.09175 1.09860 1.10597 1.12540 1.13334 1.14157 1.14836 1.18840 1.20352 1.21600 1.23283 1.24025 1.25186 1.26291 1.31877 1.34726 1.39454 1.44466 1.47434 1.48366 1.58206 1.75004 1.77361 1.78819 1.80106 22.26756 22.27764 22.50782 22.50967 22.51461 22.51547 22.53300 22.53471 22.57913 22.58244 22.61605 22.63094 22.66234 22.67663 22.72293 22.73223 22.78755 22.79048 31.50512 31.56799 41.55071 41.55231 41.55806 41.56411 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.243736 -0.293481 -0.230418 -0.277174 -0.093963 -0.089437 0.462052 0.457575 0.226573 0.252523 0.205178 0.194114 -0.506366 -0.506531 -0.415078 -0.389008 -0.318371 -0.318727 -0.383991 -0.385038 -0.537779 -0.535495 -0.538178 -0.505228 0.244169 0.239103 0.269033 0.272837 0.243275 0.253557 0.236857 0.235419 0.221254 0.221024 0.247598 0.223295 0.243237 0.227969 0.222794 0.222799 0.248490 0.228450 0.253541 0.215285 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 O N N C C C C C C C C C C C C C C C C C C -0.243736 -0.293481 -0.230418 -0.277174 -0.093963 -0.089437 0.462052 0.457575 0.226573 0.252523 0.205178 0.194114 -0.262197 -0.267428 -0.146045 -0.116171 -0.075097 -0.065170 -0.147134 -0.149618 0.152097 0.159006 0.155905 0.192048 0.00000 -1.59970709e-01 1.15077340e+00 3.87989313e-01 6.48428423e+02 1.22888113e+01 2.39538385e+02 -1.38208626e+00 1.36269849e+00 1.08559314e+02 -0.0007 0.0006 0.0010 2.7249 3.1651 9.9880 17.4960 21.6611 27.2900 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 17.4553 21.5990 27.2771 33.1284 61.0941 88.9022 90.1683 91.9681 101.0414 113.1512 134.1318 140.1776 157.4269 168.8165 185.2051 204.5713 213.2501 221.4051 229.8413 243.7807 260.4616 281.6344 296.6377 305.6017 318.2587 342.1478 358.5367 384.4495 402.1416 423.0058 459.2722 462.7346 467.6196 492.2256 507.2905 545.6524 589.5700 596.7077 613.0593 627.5956 642.7266 719.5336 730.7893 734.0308 744.3410 768.4112 788.9958 820.2104 842.4415 855.4152 859.7247 913.8060 932.8762 951.2854 962.0604 967.6615 971.1867 977.6308 980.6703 984.1935 999.3290 1003.0293 1106.2837 1109.9043 1111.0247 1112.3331 1113.1108 1124.8388 1145.6729 1150.0786 1153.5023 1157.5447 1166.4735 1185.3241 1221.4690 1225.7785 1259.0056 1263.5239 1282.9838 1290.3681 1306.1988 1353.1178 1376.4036 1381.7712 1403.5061 1415.9194 1434.1105 1437.3850 1441.7294 1443.8987 1454.5842 1466.6224 1467.0877 1468.7544 1469.6349 1470.7368 1471.5319 1474.0058 1499.6380 1504.6071 1511.3836 1567.6785 1580.3177 1597.5757 1606.4354 1608.1652 2957.1030 2961.3965 2961.6680 2986.7267 3016.7435 3021.1297 3044.4466 3050.3550 3050.9926 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