Gaussian 09 GINC-KIMIK2022 CBGUSER 000102961 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 370.20849999999973 0 1 AuxInfo=1/0/N:28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,8,10,4,3,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s1s3s11;s4s9s12;s2s5s8;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s11;s12;s12;s8;s16;s16;s19;s20;s21;s22;s24;s25;s9;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28889.inp" -scrdir="/scratch/" chk=000102961.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102961 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 13 17 15 16 13 14 15 10 10 11 15 32 14 41 42 23 12 13 29 14 30 31 18 33 34 19 20 21 22 24 35 25 36 26 37 27 38 24 25 39 40 28 43 28 44 45 1.3937 1.3967 1.3665 1.4321 1.2246 1.2273 1.2267 1.2547 1.2547 1.4406 1.3813 1.0158 1.3788 1.015 1.0145 1.4201 1.5258 1.5163 1.097 1.5182 1.0974 1.0979 1.5005 1.097 1.0971 1.3948 1.3949 1.3949 1.3948 1.3947 1.0866 1.395 1.0866 1.3949 1.0868 1.395 1.0867 1.3948 1.3949 1.0871 1.087 1.3947 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 15 11 11 15 14 14 41 6 6 7 8 8 8 12 12 13 11 11 11 14 14 30 1 1 3 4 4 9 2 2 5 2 2 2 18 18 33 1 1 19 16 16 21 17 17 24 17 17 25 18 18 26 18 18 27 10 10 24 19 19 23 20 20 23 21 21 28 22 22 28 26 26 27 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 16 15 32 32 41 42 42 7 23 23 12 13 29 13 29 29 14 30 31 30 31 31 3 11 11 9 12 12 5 8 8 18 33 34 33 34 34 19 20 20 21 22 22 24 35 35 25 36 36 26 37 37 27 38 38 24 25 25 23 39 39 23 40 40 28 43 43 28 44 44 27 45 45 112.9138 115.8525 123.8655 118.5527 117.5057 122.3377 120.9404 116.7219 122.0406 118.9775 118.9819 112.2634 106.8192 107.6932 110.3285 111.4281 108.1002 113.1393 110.9063 109.9127 108.6358 106.8968 107.0966 126.4438 108.4122 125.0989 123.6537 124.0876 112.2587 124.5873 109.8262 125.5865 109.0546 109.7153 109.7158 110.1741 110.1789 107.9898 119.9982 119.9936 120.0083 119.9978 120.0029 119.9993 119.9968 120.2898 119.7134 119.9876 120.3094 119.703 120.0063 120.6842 119.3094 119.9958 120.6939 119.3102 120.0114 119.9915 119.9971 120.0102 117.966 122.0238 119.9999 117.969 122.031 119.9978 120.0045 119.9977 119.9991 120.0101 119.9908 120.0018 120.0004 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 13 13 16 16 15 15 15 15 15 15 32 32 32 11 11 32 32 41 41 42 42 6 6 7 7 8 8 8 13 13 13 29 29 29 8 8 12 12 29 29 11 11 30 30 31 31 2 2 33 33 34 34 1 1 20 20 1 1 19 19 16 16 22 22 16 16 21 21 17 17 35 35 17 17 36 36 18 18 37 37 18 18 38 38 10 10 25 25 10 10 24 24 21 21 43 43 22 22 44 44 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 13 13 17 17 15 15 16 16 16 11 11 11 11 11 11 15 15 15 15 14 14 14 14 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 3 11 19 20 5 8 18 33 34 12 13 29 12 13 29 2 5 2 5 4 12 4 12 24 25 24 25 14 30 31 14 30 31 14 30 31 1 3 1 3 1 3 4 9 4 9 4 9 21 22 21 22 21 22 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 23 39 23 39 23 40 23 40 28 43 28 43 28 44 28 44 19 39 19 39 20 40 20 40 27 45 27 45 26 45 26 45 -2.3532 -179.9987 89.993 -89.9875 -0.0071 -179.9974 -179.9988 59.2468 -59.2383 -152.6619 86.2797 -29.64 30.5944 -90.464 153.6163 -179.9992 0.0106 -3.2239 176.7859 179.8951 0.019 -0.0724 -179.9485 -0.0045 -179.9695 179.9793 0.0143 79.2982 -43.062 -161.2969 -161.6831 75.9568 -42.2781 -41.596 -163.9562 77.8089 -146.6381 35.6768 91.0807 -86.6043 -30.9906 151.3244 1.4727 -178.6518 125.0903 -55.0343 -119.6522 60.2232 -89.9698 90.002 30.5032 -149.525 149.5536 -30.4746 179.9954 0.0347 -0.0241 -179.9848 -179.9975 -0.0301 0.0219 179.9894 179.9884 0.1163 0.0166 -179.8555 -179.9846 -0.1116 -0.0128 179.8602 0.016 -179.9847 179.977 -0.0237 -0.0118 179.9863 -179.9794 0.0186 -0.0139 -179.9673 179.8599 -0.0934 0.0063 179.9586 -179.8684 0.0839 -179.9709 0.0298 -0.0058 179.9949 179.9688 -0.0292 0.0037 -179.9943 0.0075 -179.9726 179.9608 -0.0192 -0.0037 179.9764 -179.956 0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 14916 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.95D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00137 0.00172 0.00202 0.00278 0.00439 0.00651 0.00977 0.01346 0.01413 0.01547 0.01730 0.01867 0.01946 0.01984 0.02090 0.02124 0.02138 0.02152 0.02155 0.02158 0.02160 0.02163 0.02165 0.02169 0.02178 0.02180 0.02198 0.02216 0.02318 0.02465 0.03019 0.03679 0.03928 0.04352 0.04648 0.05539 0.05692 0.06224 0.06802 0.07095 0.07401 0.08943 0.09803 0.11261 0.12679 0.13927 0.14181 0.15509 0.15734 0.15873 0.15955 0.15988 0.15995 0.16001 0.16003 0.16013 0.16043 0.16076 0.17448 0.18368 0.21172 0.21556 0.21914 0.21976 0.22132 0.22223 0.22416 0.22899 0.23301 0.23575 0.24499 0.24535 0.24757 0.24968 0.25118 0.25238 0.25461 0.25920 0.27144 0.28258 0.29195 0.30623 0.30803 0.32233 0.32728 0.33856 0.33914 0.34006 0.34121 0.34512 0.35052 0.35163 0.35199 0.35218 0.35262 0.35267 0.35279 0.35302 0.35432 0.37085 0.37842 0.40945 0.41123 0.42250 0.42365 0.42570 0.42762 0.43196 0.45087 0.45177 0.45247 0.46230 0.46429 0.46489 0.46545 0.46730 0.46946 0.47803 0.48652 0.49194 0.50617 0.52648 0.76640 0.79394 0.82003 0.90646 0.91694 0.92151 RFO step: Lambda=-1.62193151D-08. 1 2 0.00130717 0.00000094 0.00000060 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.67558 2.68512 2.64976 2.84389 2.34886 2.38723 2.37545 2.44150 2.44097 2.74835 2.61576 1.92934 2.61262 1.92415 1.92823 2.79950 2.93055 2.90933 2.09168 2.91097 2.09154 2.08951 2.85919 2.08602 2.08101 2.67606 2.67949 2.68337 2.67867 2.65271 2.06610 2.66236 2.05929 2.66791 2.07113 2.67066 2.07338 2.67156 2.66601 2.06476 2.06553 2.67478 2.07043 2.67239 2.07079 2.07108 2.19169 2.01407 2.11431 2.09894 2.04951 2.13830 2.06606 2.07845 2.16544 2.05806 2.05969 1.95029 1.93681 1.87958 1.92427 1.87749 1.89298 1.92108 1.93342 1.89756 1.95569 1.87406 1.87974 2.18465 1.88843 2.21004 2.13959 2.12579 2.01729 2.18961 1.90050 2.19308 1.94447 1.87545 1.80121 1.95175 1.95381 1.93017 1.97183 2.19000 2.12136 2.09978 2.10261 2.08079 2.09039 2.07502 2.11777 2.06824 2.10804 2.10689 2.09887 2.08026 2.10401 2.10398 2.08692 2.09229 2.07719 2.07912 2.12687 2.07050 2.12425 2.08844 2.08898 2.11141 2.08279 2.09810 2.09035 2.09473 2.09335 2.09437 2.09546 2.09126 2.09643 2.09550 0.00075 -3.12929 -3.12704 0.01522 0.05996 -3.07955 1.63139 -0.51214 -2.55243 -2.45055 1.67711 -0.39229 0.91238 -1.24314 2.97065 -3.07167 0.07202 -0.14537 2.99831 -3.10918 0.06632 0.00288 -3.10481 -0.00307 3.13913 3.14011 -0.00086 1.26928 -0.90335 -2.96564 -2.85131 1.25924 -0.80305 -0.79024 -2.96287 1.25802 -2.91331 0.24005 1.19951 -1.93032 -0.85202 2.30134 0.69857 -2.47664 2.85830 -0.31691 -1.36423 1.74374 -1.40729 1.73558 0.69187 -2.44844 2.86894 -0.27137 -3.13496 0.01138 0.00599 -3.13086 3.13508 -0.01015 -0.00578 3.13217 3.13767 0.00591 -0.00519 -3.13695 3.14119 -0.00039 0.00086 -3.14071 -0.00097 -3.14111 3.13576 -0.00438 0.00064 3.14145 -3.13731 0.00350 0.00627 -3.13989 3.13789 -0.00826 0.00240 -3.13682 -3.13921 0.00476 3.13805 -0.00496 -0.00418 3.13600 -3.13787 0.00449 0.00435 -3.13647 -0.00297 3.13571 -3.13999 -0.00131 -0.00135 -3.14003 3.13786 -0.00082 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00001 0.00007 0.00009 0.00006 0.00017 0.00021 0.00021 0.00026 0.00021 0.00025 -0.00012 -0.00014 -0.00013 -0.00015 -0.00013 -0.00015 0.00042 0.00043 0.00033 0.00035 0.00035 0.00037 0.00011 0.00010 -0.00005 -0.00006 -0.00016 -0.00024 0.00002 -0.00007 0.00000 0.00014 -0.00002 0.00013 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00001 0.00011 0.00007 0.00006 0.00006 -0.00008 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00007 -0.00003 -0.00007 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00019 -0.00010 0.00002 -0.00003 -0.00005 0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00001 0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00006 -0.00008 0.00014 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00007 -0.00003 0.00009 0.00003 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00033 0.00027 0.00129 0.00157 -0.00010 -0.00011 0.00055 0.00057 0.00055 0.00009 0.00007 0.00007 -0.00038 -0.00040 -0.00040 -0.00027 -0.00028 0.00019 0.00018 -0.00019 -0.00021 0.00005 0.00003 0.00011 0.00011 0.00010 0.00010 -0.00002 0.00003 0.00000 0.00006 0.00011 0.00008 -0.00002 0.00003 0.00000 0.00020 0.00014 0.00015 0.00010 0.00023 0.00018 -0.00030 -0.00029 -0.00033 -0.00031 -0.00031 -0.00029 0.00055 0.00050 0.00049 0.00043 0.00050 0.00044 0.00026 0.00022 -0.00001 -0.00005 -0.00035 -0.00054 -0.00005 -0.00024 -0.00010 -0.00006 -0.00004 -0.00001 0.00006 0.00008 0.00001 0.00003 0.00005 0.00002 0.00009 0.00005 0.00007 0.00004 0.00026 0.00023 0.00004 0.00005 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 2.67576 2.68502 2.64978 2.84386 2.34881 2.38723 2.37542 2.44154 2.44099 2.74831 2.61578 1.92933 2.61261 1.92415 1.92823 2.79942 2.93056 2.90932 2.09168 2.91099 2.09155 2.08950 2.85920 2.08602 2.08102 2.67610 2.67950 2.68338 2.67866 2.65268 2.06610 2.66236 2.05929 2.66791 2.07113 2.67067 2.07338 2.67159 2.66601 2.06476 2.06553 2.67479 2.07043 2.67237 2.07079 2.07108 2.19165 2.01404 2.11433 2.09901 2.04951 2.13831 2.06605 2.07846 2.16542 2.05807 2.05970 1.95030 1.93687 1.87960 1.92425 1.87745 1.89294 1.92104 1.93343 1.89757 1.95567 1.87410 1.87975 2.18460 1.88835 2.21018 2.13959 2.12580 2.01729 2.18961 1.90047 2.19310 1.94440 1.87542 1.80130 1.95178 1.95380 1.93016 1.97189 2.18998 2.12132 2.09979 2.10260 2.08079 2.09040 2.07499 2.11779 2.06828 2.10802 2.10689 2.09887 2.08026 2.10401 2.10399 2.08693 2.09227 2.07719 2.07914 2.12685 2.07052 2.12428 2.08839 2.08898 2.11139 2.08281 2.09810 2.09035 2.09472 2.09335 2.09437 2.09547 2.09126 2.09642 2.09551 0.00108 -3.12902 -3.12575 0.01680 0.05985 -3.07967 1.63194 -0.51157 -2.55188 -2.45046 1.67717 -0.39222 0.91200 -1.24355 2.97024 -3.07193 0.07174 -0.14518 2.99849 -3.10937 0.06611 0.00293 -3.10477 -0.00296 3.13924 3.14022 -0.00076 1.26926 -0.90332 -2.96564 -2.85125 1.25935 -0.80297 -0.79026 -2.96284 1.25802 -2.91311 0.24019 1.19966 -1.93022 -0.85179 2.30152 0.69826 -2.47693 2.85797 -0.31722 -1.36455 1.74345 -1.40674 1.73608 0.69236 -2.44801 2.86944 -0.27093 -3.13470 0.01160 0.00598 -3.13090 3.13473 -0.01070 -0.00583 3.13193 3.13757 0.00584 -0.00523 -3.13696 3.14125 -0.00030 0.00087 -3.14069 -0.00091 -3.14110 3.13585 -0.00433 0.00071 3.14149 -3.13706 0.00373 0.00631 -3.13984 3.13790 -0.00825 0.00243 -3.13681 -3.13920 0.00475 3.13801 -0.00496 -0.00421 3.13600 -3.13790 0.00449 0.00432 -3.13647 -0.00296 3.13573 -3.13999 -0.00130 -0.00139 -3.14009 3.13785 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005873 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.169320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 13 17 15 16 13 14 15 10 10 11 15 32 14 41 42 23 12 13 29 14 30 31 18 33 34 19 20 21 22 24 35 25 36 26 37 27 38 24 25 39 40 28 43 28 44 45 1.4159 1.4209 1.4022 1.5049 1.243 1.2633 1.257 1.292 1.2917 1.4544 1.3842 1.021 1.3825 1.0182 1.0204 1.4814 1.5508 1.5396 1.1069 1.5404 1.1068 1.1057 1.513 1.1039 1.1012 1.4161 1.4179 1.42 1.4175 1.4038 1.0933 1.4089 1.0897 1.4118 1.096 1.4133 1.0972 1.4137 1.4108 1.0926 1.093 1.4154 1.0956 1.4142 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 15 11 11 15 14 14 41 6 6 7 8 8 8 12 12 13 11 11 11 14 14 30 1 1 3 4 4 9 2 2 5 2 2 2 18 18 33 1 1 19 16 16 21 17 17 24 17 17 25 18 18 26 18 18 27 10 10 24 19 19 23 20 20 23 21 21 28 22 22 28 26 26 27 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 16 15 32 32 41 42 42 7 23 23 12 13 29 13 29 29 14 30 31 30 31 31 3 11 11 9 12 12 5 8 8 18 33 34 33 34 34 19 20 20 21 22 22 24 35 35 25 36 36 26 37 37 27 38 38 24 25 25 23 39 39 23 40 40 28 43 43 28 44 44 27 45 45 125.5748 115.3979 121.1413 120.2602 117.428 122.5158 118.3765 119.0865 124.0705 117.9179 118.0115 111.7435 110.9708 107.6922 110.2526 107.5721 108.4597 110.0698 110.7767 108.7219 112.0529 107.376 107.701 125.1715 108.1988 126.626 122.5893 121.7989 115.5824 125.4553 108.8904 125.6542 111.4101 107.4554 103.2018 111.827 111.9452 110.5904 112.9774 125.4775 121.5451 120.3084 120.4709 119.2206 119.7706 118.8897 121.3391 118.5017 120.782 120.716 120.2565 119.1901 120.551 120.5492 119.5716 119.8791 119.0143 119.1249 121.8608 118.6307 121.7105 119.6587 119.6898 120.9751 119.3351 120.2122 119.7681 120.0192 119.9404 119.9986 120.0608 119.8202 120.1164 120.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 17 17 13 13 16 16 15 15 15 15 15 15 32 32 32 11 11 32 32 41 41 42 42 6 6 7 7 8 8 8 13 13 13 29 29 29 8 8 12 12 29 29 11 11 30 30 31 31 2 2 33 33 34 34 1 1 20 20 1 1 19 19 16 16 22 22 16 16 21 21 17 17 35 35 17 17 36 36 18 18 37 37 18 18 38 38 10 10 25 25 10 10 24 24 21 21 43 43 22 22 44 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 13 13 17 17 15 15 16 16 16 11 11 11 11 11 11 15 15 15 15 14 14 14 14 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 3 11 19 20 5 8 18 33 34 12 13 29 12 13 29 2 5 2 5 4 12 4 12 24 25 24 25 14 30 31 14 30 31 14 30 31 1 3 1 3 1 3 4 9 4 9 4 9 21 22 21 22 21 22 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 23 39 23 39 23 40 23 40 28 43 28 43 28 44 28 44 19 39 19 39 20 40 20 40 27 45 27 45 26 45 26 0.0428 -179.2952 -179.1664 0.8721 3.4352 -176.4454 93.4719 -29.3436 -146.2434 -140.4063 96.0912 -22.4764 52.2756 -71.227 170.2054 -175.9934 4.1263 -8.3292 171.7905 -178.1428 3.8001 0.1648 -177.8923 -0.1761 179.8592 179.9152 -0.0495 72.7243 -51.7581 -169.9188 -163.3682 72.1494 -46.0113 -45.2774 -169.7598 72.0795 -166.9202 13.7541 68.7266 -110.5991 -48.8171 131.8571 40.0248 -141.9012 163.7683 -18.1577 -78.1649 99.9091 -80.6319 99.4414 39.6412 -140.2856 164.3784 -15.5483 -179.62 0.6518 0.3432 -179.385 179.6271 -0.5816 -0.3313 179.46 179.7752 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.20849999999973 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8.514242 6.240737 5.510859 5.937328 8.150973 9.257703 9.093183 2.558728 1.786563 0.000000 4.210066 2.351843 2.950035 4.122236 3.223397 10.372628 9.921607 1.020961 4.085607 9.492910 2.157327 2.786882 2.894475 3.493480 2.064057 3.854534 5.404208 4.630389 6.566463 5.756697 5.082829 5.430784 8.052939 7.819716 7.154360 6.172163 6.466893 6.792615 3.006084 2.579906 3.765585 0.000000 6.552745 2.116591 5.526100 6.039998 2.373723 12.178096 11.728999 3.861798 7.171914 11.339549 4.918410 6.198389 5.526900 6.314803 2.515762 1.103877 7.587912 2.179390 8.598693 7.890820 2.754639 3.383831 9.989308 9.761449 9.145646 4.128042 4.574173 4.872110 4.760294 6.550863 7.041000 4.280322 0.000000 7.440112 2.057778 5.946496 6.920916 3.732851 13.166746 12.489391 4.287928 7.522732 12.222252 5.626655 6.736061 6.200237 6.921587 3.251363 1.101222 8.469687 2.178825 9.632108 8.595752 3.454524 2.668129 10.876163 10.785773 9.873856 4.624007 4.072880 4.872657 5.788812 6.800087 7.697801 4.277174 1.812804 0.000000 2.523551 7.978188 4.804140 5.538665 6.363922 4.857936 5.784216 5.989169 6.687653 4.673256 4.588591 4.726311 3.936356 5.568274 6.653141 8.995552 2.167203 9.769408 1.093331 3.450410 9.425602 11.044080 3.427925 2.182285 3.924082 10.417148 11.905374 11.620047 4.331789 5.447322 3.854909 6.617695 8.592335 9.720957 0.000000 2.809007 6.513506 2.225852 7.014315 5.918786 5.784043 4.845615 5.015251 7.552408 4.668964 4.350435 5.101304 2.812894 6.563674 5.694672 7.600918 2.186219 8.853869 3.460041 1.089727 9.158124 9.932439 3.431371 3.944633 2.177333 10.451452 11.139925 11.376497 4.849990 5.168828 4.874633 5.162843 7.334838 7.863484 4.345515 0.000000 6.872072 3.256959 6.603997 4.728521 2.602419 12.760399 12.748577 4.238879 6.150458 12.120481 4.990419 5.888274 6.117515 5.383170 3.092532 2.740432 8.118499 2.176137 8.846868 8.825105 1.095994 3.437610 10.706517 10.142489 10.124543 2.183438 3.925060 3.447389 4.481029 6.470738 6.706925 4.883434 2.585424 3.791144 8.518320 8.511225 0.000000 9.218950 3.559088 7.860035 7.633789 5.375618 15.262000 14.680381 5.676145 7.867048 14.354411 7.074509 7.827785 7.972156 7.628882 4.818800 2.748570 10.396911 2.179032 11.509820 10.653790 3.441747 1.097187 12.957931 12.755957 11.992365 3.920574 2.178538 3.441521 7.237276 7.792622 8.895338 5.517217 3.685197 2.424509 11.466706 9.941327 4.342552 0.000000 4.550626 10.113557 6.394937 8.082425 8.548484 2.431953 3.977609 8.210476 9.094699 2.695242 6.885099 7.069962 5.889489 8.046507 8.851439 11.094918 3.442231 12.018473 2.185575 3.947213 11.756536 13.306693 2.172824 1.092624 3.449308 12.816423 14.255316 14.029757 6.735435 7.619350 6.163184 8.745238 10.609685 11.714079 2.546718 5.036922 10.826859 13.650232 0.000000 4.692590 8.984918 4.752714 9.134766 8.202356 3.971462 2.429174 7.509398 9.727251 2.689068 6.707272 7.304719 5.184873 8.743202 8.135791 9.979879 3.431984 11.268233 3.923882 2.182821 11.523392 12.381536 2.167026 3.447854 1.093031 12.824087 13.603827 13.808953 7.057860 7.402826 6.826077 7.684238 9.602021 10.209107 5.016893 2.528023 10.801118 12.379588 4.333603 0.000000 5.572724 5.810998 5.787280 3.241975 6.007350 11.275675 11.430121 4.201913 1.018218 10.718481 3.983281 2.649748 5.082794 2.112244 5.286392 7.105986 6.788957 7.139669 7.381601 7.628025 7.008959 7.712351 9.321348 8.664857 8.875792 7.460793 8.131136 8.012794 4.486784 2.329345 3.191550 4.064392 7.596637 7.750625 6.999061 7.478771 6.838294 8.077285 9.290911 9.637386 0.000000 6.232675 6.071466 6.760837 2.553341 5.937527 12.000448 12.380265 4.728438 1.020377 11.554797 4.521134 3.412303 5.875103 2.072076 5.476836 7.124656 7.541198 6.851501 7.964244 8.564864 6.402164 7.447722 10.137949 9.305031 9.823963 6.597238 7.621820 7.218638 4.622656 3.603399 3.918311 4.873800 7.551503 7.927118 7.383136 8.512427 6.214194 8.024433 9.824035 10.677503 1.757293 0.000000 8.946072 5.301932 8.869535 5.736017 5.019215 14.877763 15.044589 6.245989 6.885731 14.330856 6.943559 7.447873 8.273119 6.495106 5.339945 4.717624 10.265354 3.446375 10.861556 11.103656 2.174743 3.919009 12.903193 12.198856 12.416235 1.095623 3.441645 2.180714 6.419493 7.995154 8.268169 6.761131 4.846261 5.585452 10.370637 10.843968 2.512888 5.016194 12.787992 13.153972 7.646731 6.571261 0.000000 10.855920 5.493351 9.841380 8.301856 6.880740 17.073483 16.713522 7.300656 8.460906 16.265088 8.568061 9.063801 9.727018 8.456143 6.495859 4.721628 12.149549 3.449471 13.124420 12.606999 3.924904 2.178687 14.826043 14.447174 13.981922 3.442303 1.095813 2.180180 8.577287 9.102212 10.129005 7.234288 5.511166 4.761974 12.905804 11.999583 5.020861 2.507728 15.255161 14.478252 8.778388 8.311538 4.348596 0.000000 10.743251 6.159272 10.264341 7.498428 6.747558 16.905693 16.877926 7.531761 8.020520 16.257596 8.516019 8.902985 9.854231 7.968303 6.699170 5.448531 12.095895 3.935512 12.847265 12.802562 3.443851 3.441489 14.804914 14.206847 14.168774 2.182042 2.180333 1.095967 8.246908 9.190340 9.860390 7.746177 5.947686 5.948714 12.435116 12.387489 4.353686 4.347224 14.878951 14.819121 8.582385 7.644907 2.513471 2.512110 0.000000 0.4008660 0.0546889 0.0512098 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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 14800 LenP2D= 44818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.60D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 280 282 282 284 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1384.48862534534 -1384.57306691335 -0.084441568011 -1381.88170272314 2.691364190216 -1384.86936220489 -2.987659481753 -1385.04263581253 -0.173273607641 -1384.91823261078 0.124403201756 -1385.14083753848 -0.222604927702 -1385.16443224946 -0.023594710984 -1385.16417226297 0.000259986489 -1385.16557753182 -0.001405268848 -1385.16568234304 -0.000104811216 -1385.16571522003 -0.000032876997 -1385.16577045214 -0.000055232103 -1385.16579150731 -0.000021055177 -1385.16571521957 0.000076287742 -1385.16571359608 0.000001623494 -1385.16571774257 -0.000004146497 -1385.16572198882 -0.000004246247 -1385.16572258545 -0.000000596632 -1385.16572267882 -0.000000093367 -1385.16572269281 -0.000000013988 -1385.16572269322 -0.000000000411 -1385.16572269333 -0.000000000109 -1385.16572269332 0.000000000009 -1385.16572269 24 1.380664379337e+03 -8.040454879700e+03 2.874227608740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. -1.30560350e+00 2.22992776e+00 -1.51891007e+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 45 8 8 8 8 8 8 8 7 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 0.001951559 0.002453524 0.004588166 -0.005338301 0.009371592 -0.029702474 0.007217371 -0.020540096 -0.015736380 -0.024718569 -0.000045059 0.040751463 0.018053547 -0.008040650 0.043383499 0.032598300 0.020910344 -0.034618871 -0.003678068 -0.042569316 0.028581883 -0.018989382 0.003689640 -0.008245832 0.000977559 0.009042679 -0.007090021 0.002920114 -0.002674298 -0.000533090 -0.005860396 -0.009119021 0.008729949 0.006015282 -0.001855799 -0.000959543 -0.014956191 0.024588495 0.005162674 0.014491761 0.003508510 -0.029081943 0.008787578 0.019011414 -0.027216189 -0.015559620 -0.016928587 0.016256297 0.018067996 -0.007212666 0.002313323 0.014428475 0.006340748 0.006892183 0.001112291 0.007585506 -0.004033611 -0.005944382 -0.003245240 0.007006426 -0.005778687 0.007841789 0.003381184 0.004666070 -0.008331282 -0.003625406 -0.019723995 0.015049350 0.004075970 0.005339197 0.013064211 -0.010723114 -0.007861812 -0.009539713 0.011797017 -0.009750540 0.006863281 0.000719283 0.001119818 -0.009825659 -0.006466147 -0.010317935 -0.004145811 -0.006488477 0.001102605 0.005178581 0.003707760 -0.000007506 -0.003562125 -0.006516434 0.006487216 -0.000769853 -0.000732768 -0.003033511 -0.001734611 -0.003124247 0.000959589 0.003284533 0.005571962 0.005028357 -0.003184897 0.002961009 -0.001250047 0.004741702 -0.002235296 -0.004600534 -0.000153233 0.002966169 0.001520852 0.005260679 0.004026261 0.006424752 -0.002203920 0.000819475 0.005640726 -0.003689317 -0.001591155 0.004899794 -0.004546395 -0.000574716 0.002291321 -0.001484702 -0.002812333 -0.003723710 0.002222686 0.004720659 -0.005665526 0.003331459 0.000397538 0.000202701 -0.005659748 -0.003483801 -0.005546122 -0.002278727 -0.003218302 0.043383499 0.012107017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.19740275640 -1385.19761546386 -0.000212707453 -1385.19761764655 -0.000002182690 -1385.19786592590 -0.000248279352 -1385.19784322642 0.000022699478 -1385.19786995762 -0.000026731202 -1385.19786824303 0.000001714596 -1385.19787035255 -0.000002109521 -1385.19787131828 -0.000000965737 -1385.19787131968 -0.000000001399 -1385.19787131994 -0.000000000259 -1385.19787132003 -0.000000000085 -1385.19787132 12 1.378897312004e+03 -7.994732640394e+03 2.852622359448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852531 -18.803858 -18.803838 -18.803124 -18.802297 -18.752497 -18.752338 -14.215151 -14.044684 -14.043461 -10.067424 -10.051821 -10.027951 -10.014045 -9.984673 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0.080073 0.091700 0.094182 0.097774 0.100758 0.108996 0.111598 0.115975 0.125049 0.126216 0.129626 0.133665 0.136538 0.138157 0.140224 0.146661 0.152947 0.155171 0.157699 0.165510 0.171047 0.174288 0.181847 0.185194 0.190128 0.205613 0.216122 0.219746 0.222947 0.225738 0.234534 0.237280 0.247483 0.252765 0.255709 0.264102 0.268624 0.274325 0.279295 0.288387 0.292887 0.298695 0.300898 0.306697 0.307473 0.315119 0.319075 0.319332 0.323874 0.331975 0.333793 0.339671 0.340966 0.345028 0.351027 0.353203 0.355890 0.360184 0.362208 0.365935 0.371834 0.379537 0.382739 0.385517 0.390138 0.393776 0.399099 0.401040 0.405450 0.416205 0.423647 0.426177 0.432318 0.438492 0.441338 0.453009 0.459676 0.460965 0.465505 0.479077 0.482041 0.485079 0.492478 0.501720 0.506069 0.513840 0.519422 0.525707 0.532324 0.542712 0.559891 0.573832 0.581553 0.589450 0.597160 0.609205 0.612881 0.617319 0.622275 0.624303 0.641042 0.658698 0.662112 0.671539 0.677722 0.691276 0.697759 0.707119 0.712365 0.723527 0.734812 0.747447 0.762770 0.773480 0.787856 0.795238 0.802132 0.812419 0.820094 0.824984 0.835874 0.847853 0.851184 0.856524 0.875971 0.878616 0.882298 0.890154 0.897009 0.909080 0.910896 0.917760 0.933339 0.939845 0.960303 0.971008 0.981403 1.001318 1.012001 1.017536 1.029152 1.043214 1.060642 1.076199 1.089360 1.101958 1.110200 1.118929 1.160393 1.178515 1.188296 1.212076 1.221346 1.258069 1.263245 1.295788 1.321060 1.331377 1.353132 1.373014 1.424353 1.443876 1.482572 1.491569 1.535731 1.645571 1.675819 1.706839 1.723799 1.739857 1.744413 22.234315 22.296005 22.347136 22.377813 22.460071 22.493966 22.518310 22.536112 22.551499 22.575216 22.584407 22.595018 22.626931 22.651640 22.671411 22.673224 22.732161 22.772645 31.339421 31.423399 31.486167 41.442966 41.482738 41.509636 41.519796 41.532701 41.548267 41.550732 29.114554 29.116441 29.117249 29.116160 29.116369 29.117499 29.117458 22.046844 22.046002 22.045098 15.956215 15.958904 15.958875 15.957211 15.957304 15.954588 15.957927 15.954439 15.954229 15.954124 15.955416 15.954194 15.955456 15.955200 15.956027 15.956228 15.955868 15.954683 2.495799 2.512901 2.406231 2.803320 2.489384 2.817917 2.758726 2.030822 2.135816 1.609315 1.502111 1.805207 1.722825 1.642345 1.624612 1.886253 1.608002 1.762203 1.826878 1.682037 1.892978 1.733809 1.605947 1.435046 1.446313 1.529150 1.409169 1.659034 2.239288 1.528833 1.697861 1.713029 1.130741 1.585945 2.004933 1.729427 2.028789 1.437995 1.532710 1.445284 1.316772 1.479073 1.574515 1.754267 1.715100 1.820207 1.507233 1.243291 1.459467 1.577193 1.980948 1.844401 1.499239 1.623932 1.893212 1.211599 1.857646 1.512098 1.691200 1.509655 1.963910 2.436063 1.660977 2.395008 1.798704 2.180444 2.026775 2.587374 2.165093 2.178459 1.162488 1.405494 2.347275 2.452202 2.256320 1.420745 1.547940 2.033391 1.405395 2.151747 2.426606 2.154251 1.642949 1.728504 2.688749 2.025492 1.901637 1.349370 1.638645 1.498621 1.840126 1.539896 1.621081 1.632260 1.557003 1.553237 1.387170 1.263199 1.568973 1.263086 1.825325 1.736269 1.837639 2.062898 1.268626 1.394118 1.818472 1.692314 2.008470 1.436075 1.399029 1.874230 2.205446 1.649367 1.555991 1.449003 1.337809 1.393168 1.993733 1.558346 1.924773 1.384273 1.688256 1.406089 1.435892 1.329652 1.630975 1.494797 1.938913 1.436421 1.775323 1.767797 1.450223 1.424219 1.825278 1.728672 1.679748 1.703762 2.015567 2.179933 1.785253 1.913395 1.834661 1.789949 1.841789 1.874034 1.816820 1.954803 1.787224 1.782611 1.768687 2.371062 1.927776 1.788564 1.923061 1.926672 2.119758 2.240259 1.853721 1.935733 2.119240 2.077190 1.768191 2.036677 2.195525 2.102567 2.495781 2.140329 2.785189 2.023969 2.733027 2.110531 2.597272 2.137816 2.206482 2.640165 2.059740 2.264041 2.391591 3.204099 2.527262 2.280148 2.146950 2.408213 2.100300 2.867801 2.147092 2.352640 2.664131 1.992133 2.629849 2.326556 2.433843 2.358641 2.576163 2.592145 2.548961 2.400073 2.574558 2.635192 2.674881 2.836400 2.597144 2.508636 2.636411 2.502446 2.708286 2.528309 2.667979 2.601201 2.812829 2.694374 2.766548 2.856395 2.903559 2.861825 2.933118 2.901589 2.732154 2.832226 2.845135 2.949166 2.894289 2.893716 2.897745 2.992830 2.978797 2.881503 2.899209 2.935867 2.967892 2.873722 2.670079 2.659459 2.669803 2.845319 2.610299 2.621868 2.868741 3.038062 2.836686 2.822030 3.118425 2.832185 2.962021 3.706278 3.144922 3.082892 3.427402 3.035429 3.578970 4.851215 5.017345 5.098749 5.192124 5.386957 5.358373 5.189145 57.408562 57.409447 57.406188 57.395995 57.401606 57.409061 57.409793 57.407129 57.406432 57.400082 57.396003 57.399188 57.379911 57.386793 57.396008 57.397711 57.383282 57.381189 80.066722 80.074289 80.073925 105.852029 105.849042 105.840706 105.844582 105.845936 105.844261 105.838701 1.378897312004D+03 PT31680.100S 2017-07-30T11:22:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O N 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 -0.266055 -0.262614 -0.165973 -0.208084 -0.264761 -0.200306 -0.198141 -0.381562 -0.623468 0.030262 -0.176865 -0.616619 0.180232 0.258766 0.291582 -0.426953 0.405650 0.480049 -0.316111 -0.311303 -0.401997 -0.401913 0.394454 -0.350228 -0.346868 -0.230960 -0.231176 -0.237409 0.319383 0.253765 0.264702 0.324559 0.231514 0.227261 0.251843 0.272965 0.243954 0.242631 0.290908 0.293781 0.318824 0.339805 0.233348 0.233599 0.235530 0.00000 -18.75250 -18.75234 -14.21515 -14.04468 -14.04346 -10.06742 -10.05182 -10.02795 -10.01404 -9.98467 -9.98412 -9.95824 -9.95119 -9.95051 -9.94732 -9.94609 -9.94459 -9.91827 -9.91117 -9.91077 -9.91040 -9.90812 -9.90501 -1.11310 -1.05139 -1.01098 -0.98299 -0.96671 -0.95774 -0.93054 -0.87409 -0.84938 -0.82991 -0.78093 -0.76308 -0.74219 -0.72247 -0.70451 -0.68093 -0.67690 -0.65103 -0.62658 -0.60409 -0.58470 -0.55988 -0.55724 -0.54975 -0.54393 -0.53274 -0.51645 -0.50456 -0.49738 -0.48336 -0.47281 -0.47255 -0.46251 -0.45910 -0.44963 -0.44193 -0.43371 -0.42994 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311 312 313 314 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 1.13232 0.85934 0.94549 0.89689 1.00842 1.22584 1.20790 0.18611 0.40906 0.41074 1.13240 0.85930 0.94991 0.89478 1.08356 1.16274 1.16746 0.29776 0.36019 0.38245 1.13254 0.85912 0.97969 0.85362 1.29365 1.04472 1.03777 0.41361 0.24028 0.33531 1.13253 0.85917 0.97563 0.85546 1.15616 1.16863 1.05018 0.39726 0.41787 0.23302 1.13251 0.85919 0.97186 0.85915 1.20384 1.15537 1.02604 0.43214 0.42214 0.22461 1.13276 0.85882 0.99147 0.93055 1.23333 1.06209 0.98973 0.38278 0.31490 0.31171 1.13276 0.85882 0.99157 0.93049 1.28066 0.94417 1.06032 0.40787 0.25023 0.34956 1.15908 0.83122 0.81886 0.70566 1.04482 1.11053 0.97971 0.25447 0.32932 0.14713 1.15915 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39 40 41 42 43 44 45 O O O O O O O N 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 -0.282124 -0.290549 -0.190317 -0.245918 -0.286857 -0.208134 -0.206445 -0.380791 -0.615598 0.024095 -0.188535 -0.553929 0.202606 0.271766 0.326361 -0.479761 0.388717 0.483154 -0.375236 -0.280245 -0.362392 -0.402793 0.380848 -0.327922 -0.346235 -0.227568 -0.224922 -0.234430 0.328302 0.217485 0.271574 0.322802 0.248677 0.222760 0.273909 0.310839 0.274529 0.231451 0.292553 0.289997 0.317964 0.344124 0.230423 0.226579 0.229183 0.00000 -2.16764440e+00 1.31833943e+00 -2.30131456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5096 3.3509 -5.8494 8.7063 -205.6932 -147.9867 -153.0313 6.9285 2.2722 -10.7542 -36.7895 20.9170 15.8724 6.9285 2.2722 -10.7542 -794.5290 2.9070 -42.2616 -43.9674 64.6317 -105.7849 -25.5944 30.5885 -58.6484 9.7470 -27289.7115 -2191.2990 -948.6719 70.8847 -1061.2197 -367.7583 -61.3075 -408.1968 43.4666 -4048.4263 -3980.0493 -455.0835 231.0078 13.5615 -170.3568 0 -1385.1978713 6.978E-9 1.272E-5 -27.3520672,15.551303,11.8007643,5.151203,1.6893518,-7.9954914 C01 [X(C18H17N3O7)] -2.1676444 1.3183394 -2.3013146 @ 0.000059113 0.000021012 0.000019850 -0.000010828 -0.000007191 0.000004284 0.000015333 0.000021864 0.000021019 -0.000002402 -0.000000223 0.000006796 -0.000001571 -0.000002886 -0.000011425 0.000011949 0.000013715 0.000014841 0.000008659 -0.000011546 -0.000005230 0.000000571 0.000013712 -0.000009339 -0.000001031 -0.000004246 0.000000157 -0.000046707 0.000007583 -0.000010223 0.000007593 -0.000007298 0.000005500 0.000008106 -0.000000171 -0.000000979 -0.000045400 -0.000050370 -0.000045212 -0.000003286 0.000001026 -0.000007636 0.000002269 -0.000002818 0.000021254 0.000012833 0.000003177 -0.000010708 -0.000044140 0.000001387 0.000005711 -0.000001310 0.000004748 0.000004362 0.000022600 -0.000000203 0.000006221 0.000002327 0.000012077 -0.000002663 -0.000001495 -0.000001850 -0.000000151 0.000005953 -0.000002280 -0.000000855 0.000035655 -0.000009560 0.000005178 -0.000018339 0.000011007 0.000002671 -0.000005128 -0.000001578 -0.000001872 0.000000688 -0.000002209 -0.000000253 -0.000003098 0.000000735 0.000000463 -0.000002663 -0.000002007 -0.000004949 -0.000000106 0.000004840 -0.000000151 -0.000002986 -0.000000236 -0.000000489 -0.000000512 -0.000000383 -0.000000366 -0.000000566 -0.000003011 -0.000000249 0.000001624 -0.000000312 -0.000000363 -0.000001712 -0.000002212 0.000000290 -0.000002468 0.000001546 -0.000000901 -0.000004876 -0.000004566 0.000001297 -0.000000416 0.000000543 -0.000002475 -0.000000917 -0.000001050 -0.000001265 0.000003217 -0.000000861 0.000000626 0.000000696 0.000001208 -0.000000400 0.000001398 0.000000998 -0.000000469 0.000000475 0.000000525 0.000000714 -0.000000457 -0.000000016 -0.000000926 0.000000674 -0.000002457 -0.000001235 0.000000683 -0.000000161 -0.000000450 370.20849999999973 AuxInfo=1/0/N:28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,8,10,4,3,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s1s3s11;s4s9s12;s2s5s8;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s11;s12;s12;s8;s16;s16;s19;s20;s21;s22;s24;s25;s9;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102961 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H17N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.20849999999973 0 1 AuxInfo=1/0/N:28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,8,10,4,3,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s1s3s11;s4s9s12;s2s5s8;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s11;s12;s12;s8;s16;s16;s19;s20;s21;s22;s24;s25;s9;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31528.inp" -scrdir="/scratch/" chk=000102961-Freq.chk nprocshared=4 mem=3GB #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 000102961 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.077069 0.025655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.870542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.0150971504 314 740 314 101 101 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 45 45 45 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 0 370.20849999999973 AuxInfo=1/0/N:28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,8,10,4,3,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s1s3s11;s4s9s12;s2s5s8;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s11;s12;s12;s8;s16;s16;s19;s20;s21;s22;s24;s25;s9;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673288 0.000000 2.361573 4.395651 0.000000 4.451441 5.016975 5.367963 0.000000 4.470308 2.364557 4.108599 3.989701 0.000000 6.360155 11.730283 7.677387 10.327734 10.341822 0.000000 6.415832 11.236411 7.023006 10.780933 10.193066 2.282009 0.000000 3.670564 2.266923 2.838414 3.469819 2.350445 9.954273 9.659390 0.000000 5.375706 5.571909 5.822685 2.321346 5.470291 11.198247 11.476763 3.988280 0.000000 5.679764 10.844775 6.690965 9.902456 9.619513 1.291986 1.291705 9.141235 10.695250 0.000000 2.395084 3.648830 2.489668 2.894364 2.878869 8.754626 8.682896 1.454366 3.696246 8.038410 0.000000 2.974734 4.682637 3.474718 2.453474 4.204374 9.038897 9.138589 2.488201 2.474577 8.420152 1.550782 0.000000 1.415853 4.425931 1.242961 4.281321 3.664692 7.512744 7.235547 2.467408 4.970970 6.685864 1.539553 2.535365 0.000000 4.205714 4.909248 4.862025 1.263266 4.360585 10.184983 10.484679 3.100369 1.382538 9.678212 2.533251 1.540418 3.874111 0.000000 4.457389 1.402192 3.620746 3.965602 1.257033 10.582086 10.275542 1.384202 4.916658 9.774532 2.472525 3.693493 3.352103 3.984058 0.000000 6.817696 1.504922 5.620169 5.963712 2.797912 12.690322 12.192867 3.653272 6.764937 11.819017 4.920084 6.031761 5.662834 6.088243 2.457857 0.000000 1.420904 6.838486 2.961757 5.808820 5.638081 5.004248 5.002479 4.954900 6.669603 4.265746 3.777748 4.284071 2.522774 5.557621 5.682007 7.932400 0.000000 7.724888 2.493270 6.791129 5.945816 3.513629 13.774686 13.436470 4.409102 6.705816 12.974875 5.627827 6.506804 6.646564 6.201147 3.297438 1.513020 8.951501 0.000000 2.365440 7.965843 4.343702 6.172323 6.506989 4.176632 4.801621 6.027041 7.178771 3.775747 4.710347 4.999201 3.722081 6.068504 6.712994 9.006700 1.416111 9.923678 0.000000 2.523514 7.148736 2.904064 6.957099 6.245100 4.815555 4.184865 5.477984 7.634351 3.787787 4.560276 5.186753 3.067591 6.593085 6.171813 8.224978 1.417926 9.403680 2.473230 0.000000 7.642898 3.260272 7.143278 5.314151 3.370613 13.664928 13.559721 4.630103 6.397874 12.977249 5.590141 6.386953 6.758982 5.830669 3.525934 2.544411 8.917965 1.419979 9.724186 9.559362 0.000000 8.923193 3.428145 7.822441 6.959827 4.877992 15.037412 14.615355 5.423744 7.378415 14.199578 6.735141 7.464749 7.767968 7.100239 4.481949 2.544341 10.159807 1.417494 11.181499 10.552964 2.447617 0.000000 4.199061 9.427742 5.305950 8.461072 8.203632 2.378268 2.379193 7.677756 9.273431 1.481433 6.558116 6.966604 5.221753 8.230592 8.333357 10.435413 2.784322 11.557481 2.423008 2.438068 11.549840 12.779785 0.000000 3.674372 9.206277 5.357212 7.562383 7.764739 2.773666 3.652738 7.329252 8.513564 2.494976 6.059275 6.343295 4.943534 7.444882 7.990800 10.216186 2.439253 11.202128 1.403752 2.854955 11.034727 12.465863 1.413728 0.000000 3.772736 8.510964 4.272291 8.214390 7.546791 3.650424 2.776260 6.885321 8.900902 2.493882 5.942312 6.490944 4.469178 7.877587 7.542698 9.536241 2.429385 10.746379 2.831260 1.408862 10.891380 11.908096 1.410794 2.468718 0.000000 8.766290 4.522546 8.408943 5.844730 4.660821 14.820080 14.823379 5.766165 6.803518 14.187182 6.658659 7.242914 7.943924 6.434349 4.803971 3.841819 10.085123 2.455556 10.811208 10.811777 1.411797 2.823388 12.749547 12.148880 12.151124 0.000000 9.906505 4.649458 8.997146 7.377818 5.847812 16.097720 15.798070 6.425746 7.738590 15.316619 7.649951 8.214306 8.822642 7.609163 5.548061 3.844989 11.202142 2.458253 12.142494 11.703213 2.829101 1.413251 13.877060 13.465705 13.073753 2.448282 0.000000 9.837216 5.097655 9.259449 6.876683 5.759768 15.997773 15.896200 6.574306 7.470229 15.312191 7.617298 8.114901 8.901858 7.307001 5.682578 4.352567 11.169488 2.839547 11.974555 11.822185 2.451066 2.447881 13.864413 13.321054 13.186567 1.415432 1.414168 0.000000 2.547738 3.906613 3.228042 2.469247 2.454465 8.745693 8.879403 2.078169 3.962641 8.136141 1.106870 2.160217 2.162068 2.623655 2.547497 4.940275 3.925826 5.528498 4.630425 4.895532 5.243802 6.756410 6.665412 6.008335 6.213384 6.274837 7.588824 7.379885 0.000000 3.557158 4.784327 3.503542 3.345595 4.820773 9.423380 9.334344 2.706716 2.587273 8.722845 2.201733 1.106796 2.893597 2.208656 4.057090 6.235303 4.725258 6.751666 5.572837 5.402100 6.825406 7.559298 7.301371 6.834772 6.695778 7.677513 8.342222 8.396670 3.085576 0.000000 2.548627 5.662192 3.696225 2.869557 4.902778 8.187734 8.462289 3.417984 3.034905 7.660912 2.174468 1.105719 2.651177 2.147752 4.568811 6.980945 3.701181 7.499960 4.197408 4.746607 7.301969 8.514241 6.240738 5.510860 5.937328 8.150972 9.257702 9.093183 2.558728 1.786563 0.000000 4.210066 2.351843 2.950035 4.122235 3.223397 10.372628 9.921607 1.020962 4.085606 9.492910 2.157327 2.786882 2.894475 3.493480 2.064056 3.854534 5.404208 4.630388 6.566463 5.756698 5.082829 5.430783 8.052940 7.819717 7.154360 6.172162 6.466893 6.792614 3.006084 2.579905 3.765585 0.000000 6.552745 2.116591 5.526101 6.039997 2.373723 12.178096 11.728999 3.861798 7.171914 11.339550 4.918410 6.198389 5.526900 6.314803 2.515763 1.103876 7.587912 2.179390 8.598694 7.890820 2.754638 3.383831 9.989309 9.761449 9.145646 4.128041 4.574172 4.872110 4.760294 6.550863 7.041000 4.280322 0.000000 7.440112 2.057779 5.946496 6.920916 3.732851 13.166746 12.489390 4.287928 7.522733 12.222252 5.626655 6.736061 6.200237 6.921587 3.251364 1.101222 8.469686 2.178825 9.632109 8.595752 3.454524 2.668129 10.876163 10.785773 9.873856 4.624007 4.072880 4.872658 5.788812 6.800087 7.697800 4.277174 1.812804 0.000000 2.523550 7.978188 4.804139 5.538665 6.363922 4.857937 5.784217 5.989169 6.687653 4.673256 4.588591 4.726311 3.936355 5.568275 6.653141 8.995551 2.167203 9.769407 1.093332 3.450410 9.425602 11.044079 3.427926 2.182285 3.924082 10.417147 11.905373 11.620047 4.331788 5.447322 3.854909 6.617695 8.592335 9.720956 0.000000 2.809007 6.513507 2.225851 7.014315 5.918786 5.784043 4.845615 5.015250 7.552408 4.668964 4.350435 5.101304 2.812894 6.563674 5.694672 7.600917 2.186219 8.853868 3.460041 1.089728 9.158124 9.932439 3.431372 3.944633 2.177334 10.451452 11.139925 11.376497 4.849990 5.168828 4.874633 5.162843 7.334838 7.863483 4.345515 0.000000 6.872072 3.256958 6.603997 4.728521 2.602420 12.760400 12.748577 4.238879 6.150459 12.120481 4.990419 5.888274 6.117515 5.383170 3.092532 2.740432 8.118499 2.176137 8.846869 8.825106 1.095994 3.437610 10.706517 10.142489 10.124543 2.183438 3.925060 3.447389 4.481029 6.470738 6.706925 4.883434 2.585423 3.791143 8.518320 8.511225 0.000000 9.218950 3.559088 7.860035 7.633789 5.375618 15.262001 14.680381 5.676146 7.867048 14.354411 7.074510 7.827785 7.972156 7.628882 4.818800 2.748570 10.396911 2.179032 11.509821 10.653790 3.441747 1.097186 12.957932 12.755957 11.992365 3.920574 2.178538 3.441522 7.237277 7.792622 8.895338 5.517217 3.685198 2.424509 11.466705 9.941326 4.342552 0.000000 4.550626 10.113557 6.394936 8.082425 8.548483 2.431954 3.977609 8.210475 9.094699 2.695241 6.885099 7.069962 5.889489 8.046507 8.851438 11.094918 3.442230 12.018472 2.185574 3.947213 11.756536 13.306692 2.172824 1.092624 3.449308 12.816422 14.255315 14.029757 6.735434 7.619350 6.163184 8.745238 10.609685 11.714079 2.546718 5.036922 10.826859 13.650232 0.000000 4.692590 8.984918 4.752714 9.134766 8.202356 3.971462 2.429174 7.509398 9.727251 2.689069 6.707272 7.304719 5.184873 8.743203 8.135791 9.979879 3.431984 11.268233 3.923882 2.182820 11.523392 12.381535 2.167026 3.447854 1.093031 12.824086 13.603827 13.808953 7.057860 7.402825 6.826077 7.684238 9.602021 10.209107 5.016893 2.528023 10.801118 12.379588 4.333603 0.000000 5.572725 5.810997 5.787281 3.241975 6.007350 11.275675 11.430121 4.201913 1.018217 10.718481 3.983281 2.649748 5.082795 2.112243 5.286391 7.105986 6.788957 7.139669 7.381602 7.628026 7.008959 7.712350 9.321349 8.664857 8.875792 7.460793 8.131136 8.012794 4.486784 2.329346 3.191550 4.064392 7.596637 7.750625 6.999061 7.478771 6.838294 8.077285 9.290911 9.637386 0.000000 6.232675 6.071465 6.760837 2.553341 5.937528 12.000448 12.380265 4.728438 1.020377 11.554797 4.521134 3.412303 5.875103 2.072076 5.476836 7.124656 7.541198 6.851501 7.964245 8.564865 6.402164 7.447721 10.137949 9.305032 9.823963 6.597237 7.621819 7.218638 4.622656 3.603399 3.918311 4.873799 7.551502 7.927118 7.383136 8.512427 6.214194 8.024433 9.824035 10.677503 1.757292 0.000000 8.946072 5.301931 8.869535 5.736016 5.019215 14.877763 15.044589 6.245989 6.885731 14.330856 6.943559 7.447872 8.273119 6.495106 5.339945 4.717624 10.265353 3.446375 10.861556 11.103656 2.174743 3.919009 12.903193 12.198855 12.416235 1.095623 3.441645 2.180715 6.419494 7.995154 8.268168 6.761130 4.846260 5.585453 10.370637 10.843968 2.512888 5.016195 12.787991 13.153972 7.646731 6.571261 0.000000 10.855920 5.493351 9.841380 8.301855 6.880740 17.073483 16.713522 7.300656 8.460907 16.265088 8.568061 9.063800 9.727017 8.456143 6.495859 4.721628 12.149548 3.449471 13.124421 12.606999 3.924904 2.178688 14.826043 14.447174 13.981922 3.442303 1.095812 2.180180 8.577287 9.102212 10.129004 7.234287 5.511166 4.761974 12.905803 11.999582 5.020860 2.507728 15.255161 14.478251 8.778387 8.311538 4.348596 0.000000 10.743252 6.159272 10.264342 7.498428 6.747558 16.905693 16.877926 7.531761 8.020520 16.257596 8.516019 8.902984 9.854231 7.968302 6.699170 5.448532 12.095895 3.935512 12.847266 12.802562 3.443851 3.441490 14.804915 14.206847 14.168774 2.182043 2.180334 1.095967 8.246909 9.190340 9.860390 7.746177 5.947686 5.948715 12.435116 12.387489 4.353686 4.347224 14.878951 14.819121 8.582384 7.644907 2.513472 2.512110 0.000000 C18H17N3O7 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 0 370.20849999999973 AuxInfo=1/0/N:28,26,27,21,22,24,25,19,20,12,16,18,23,17,11,14,13,15,9,8,10,4,3,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s1s3s11;s4s9s12;s2s5s8;s2;s1;s16;s17;s17;s18;s18;s10;s19s23;s20s23;s21;s22;s26s27;s11;s12;s12;s8;s16;s16;s19;s20;s21;s22;s24;s25;s9;s9;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4008660 0.0546889 0.0512098 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= 20503 NPrTT= 106669 LenC2= 14800 LenP2D= 44818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.60D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 280 280 282 283 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1384.51335142114 -1384.58529246998 -0.071941048840 -1378.31000248574 6.275289984236 -1384.69801111578 -6.388008630041 -1384.90845700504 -0.210445889258 -1385.03947985230 -0.131022847259 -1385.10997805847 -0.070498206168 -1385.19356551705 -0.083587458586 -1385.18557607036 0.007989446695 -1385.18645582440 -0.000879754039 -1385.19751554820 -0.011059723804 -1385.19803784418 -0.000522295978 -1385.19804233580 -0.000004491618 -1385.19784677772 0.000195558072 -1385.19784919678 -0.000002419061 -1385.19784808258 0.000001114201 -1385.19785089425 -0.000002811664 -1385.19785199368 -0.000001099434 -1385.19785208302 -0.000000089337 -1385.19785208565 -0.000000002628 -1385.19785208585 -0.000000000205 -1385.19785208594 -0.000000000088 -1385.19785209 22 1.378897467927e+03 -7.994732843555e+03 2.852622426392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 7.23D+02 1.62D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 4.80D+02 6.54D+00. 135 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.15D+00 1.07D-01. 135 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.39D-03 3.89D-03. 115 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 3.39D-07 5.21D-05. 21 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.82D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 8.38D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 679 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.833 -28.427 193.736 19.703 37.928 188.842 579.702 -53.188 381.825 57.367 143.368 448.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6811.200S 2017-07-30T11:51:33.000+02:00 -18.85253 -18.80386 -18.80384 -18.80313 -18.80229 -18.75249 -18.75236 -14.21515 -14.04467 -14.04347 -10.06742 -10.05183 -10.02795 -10.01404 -9.98467 -9.98412 -9.95824 -9.95119 -9.95051 -9.94733 -9.94608 -9.94459 -9.91825 -9.91116 -9.91076 -9.91039 -9.90812 -9.90499 -1.11310 -1.05139 -1.01098 -0.98299 -0.96671 -0.95775 -0.93054 -0.87409 -0.84938 -0.82991 -0.78093 -0.76309 -0.74219 -0.72248 -0.70451 -0.68093 -0.67689 -0.65103 -0.62658 -0.60409 -0.58470 -0.55987 -0.55724 -0.54975 -0.54393 -0.53274 -0.51644 -0.50456 -0.49738 -0.48336 -0.47281 -0.47255 -0.46251 -0.45910 -0.44962 -0.44193 -0.43371 -0.42994 -0.42762 -0.42342 -0.41772 -0.41403 -0.40662 -0.40268 -0.39844 -0.39108 -0.38066 -0.37685 -0.36731 -0.36503 -0.36307 -0.35599 -0.34720 -0.34671 -0.33744 -0.32981 -0.32755 -0.31377 -0.31076 -0.29756 -0.27467 -0.26671 -0.26620 -0.25996 -0.25352 -0.25281 -0.24994 -0.24204 -0.24011 -0.23575 -0.22910 -0.22557 -0.22391 -0.14317 -0.08961 -0.07672 -0.05061 -0.04812 -0.04063 -0.04005 -0.01504 0.02955 0.03301 0.04514 0.05259 0.06319 0.07000 0.08007 0.09170 0.09418 0.09778 0.10076 0.10900 0.11161 0.11597 0.12504 0.12621 0.12963 0.13366 0.13654 0.13816 0.14022 0.14665 0.15295 0.15518 0.15770 0.16550 0.17104 0.17429 0.18185 0.18518 0.19016 0.20561 0.21613 0.21975 0.22295 0.22574 0.23451 0.23726 0.24749 0.25276 0.25572 0.26413 0.26859 0.27433 0.27933 0.28842 0.29294 0.29872 0.30087 0.30669 0.30749 0.31517 0.31905 0.31933 0.32391 0.33196 0.33381 0.33970 0.34097 0.34504 0.35103 0.35320 0.35588 0.36018 0.36222 0.36593 0.37185 0.37952 0.38278 0.38553 0.39013 0.39380 0.39911 0.40109 0.40546 0.41621 0.42361 0.42619 0.43229 0.43852 0.44133 0.45304 0.45969 0.46096 0.46555 0.47907 0.48204 0.48508 0.49247 0.50172 0.50606 0.51381 0.51942 0.52570 0.53232 0.54270 0.55991 0.57383 0.58156 0.58945 0.59716 0.60922 0.61289 0.61734 0.62231 0.62435 0.64105 0.65871 0.66217 0.67154 0.67771 0.69128 0.69779 0.70714 0.71237 0.72353 0.73482 0.74744 0.76275 0.77348 0.78785 0.79525 0.80213 0.81243 0.82008 0.82499 0.83589 0.84785 0.85118 0.85652 0.87594 0.87861 0.88229 0.89016 0.89701 0.90907 0.91089 0.91771 0.93334 0.93984 0.96031 0.97099 0.98141 1.00130 1.01205 1.01759 1.02916 1.04324 1.06061 1.07620 1.08935 1.10198 1.11023 1.11892 1.16039 1.17850 1.18828 1.21206 1.22133 1.25807 1.26325 1.29576 1.32106 1.33137 1.35313 1.37301 1.42437 1.44384 1.48260 1.49155 1.53572 1.64557 1.67582 1.70685 1.72383 1.73985 1.74441 22.23431 22.29601 22.34714 22.37781 22.46007 22.49396 22.51832 22.53611 22.55150 22.57522 22.58441 22.59502 22.62693 22.65165 22.67142 22.67323 22.73216 22.77265 31.33942 31.42341 31.48616 41.44296 41.48274 41.50964 41.51979 41.53270 41.54826 41.55073 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 45 O O O O O O O N 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 -0.282197 -0.290594 -0.190327 -0.245884 -0.286779 -0.208136 -0.206441 -0.380760 -0.615534 0.024103 -0.188698 -0.553942 0.202704 0.271698 0.326356 -0.479934 0.388849 0.483409 -0.375265 -0.280287 -0.362334 -0.402933 0.380772 -0.327698 -0.346432 -0.227590 -0.224956 -0.234466 0.328409 0.217467 0.271567 0.322795 0.248742 0.222767 0.273947 0.310838 0.274420 0.231480 0.292508 0.290052 0.317949 0.344111 0.230437 0.226605 0.229202 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 25 26 27 28 O O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.282197 -0.290594 -0.190327 -0.245884 -0.286779 -0.208136 -0.206441 -0.057965 0.046526 0.024103 0.139711 -0.064907 0.202704 0.271698 0.326356 -0.008425 0.388849 0.483409 -0.101318 0.030551 -0.087914 -0.171453 0.380772 -0.035190 -0.056380 0.002848 0.001649 -0.005264 0.00000 -2.23742057e+00 1.73317436e+00 -1.92930293e+00 3.70833447e+02 -2.84274532e+01 1.93736175e+02 1.97026201e+01 3.79278658e+01 1.88841712e+02 -4.4115 -1.1939 -0.0005 0.0004 0.0007 3.1609 5.2731 12.9168 19.2993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9686 12.8205 19.0999 23.3216 29.1356 37.4669 38.6939 44.5275 47.2862 68.1634 68.7061 93.1740 103.8497 132.8294 151.7475 155.3348 165.8811 218.0027 236.0097 244.2294 294.7873 308.7926 320.2497 335.2879 347.3232 366.1598 402.7308 404.6368 415.8237 432.4700 468.2766 484.2782 499.8537 505.9892 513.4187 529.5821 546.4203 579.2782 595.1504 617.0978 617.3516 632.8171 646.6187 656.8561 664.9661 681.6951 697.9141 706.5013 731.9105 734.1822 752.8988 759.1201 805.9089 814.7693 845.3078 851.4306 854.8721 861.3514 874.5574 882.8127 917.7639 933.8339 969.6244 983.5926 988.4542 988.5652 994.7813 1000.2526 1001.3315 1003.2436 1027.0520 1033.6401 1069.7707 1090.8664 1092.9236 1095.9878 1112.0155 1143.4557 1155.7337 1173.2164 1177.2495 1190.1349 1194.3877 1218.7784 1222.0296 1222.8316 1240.7673 1265.2437 1287.7039 1290.9622 1330.3824 1338.5189 1355.8417 1362.7165 1367.0925 1385.7557 1401.9819 1423.2874 1441.1233 1443.0877 1461.3543 1470.2044 1484.3449 1488.2370 1591.0362 1594.4946 1600.1697 1607.6094 1614.9225 1651.6645 1658.6900 1663.2768 2996.1036 3025.6053 3033.8111 3065.0567 3108.8329 3118.5298 3128.5144 3140.2420 3151.0581 3165.1482 3171.9071 3181.8357 3191.9351 3216.3312 3517.8495 3564.3361 3672.4053 6.6888 5.7073 5.7806 6.8427 4.4741 5.7122 7.3839 9.6521 6.9456 8.9264 7.2199 7.0296 5.7261 6.9669 5.8950 5.3667 7.8357 8.8680 7.2443 5.9696 5.2028 5.9840 6.6284 4.0170 3.2476 3.2513 3.9979 3.2300 3.0168 3.2987 3.8023 1.5039 3.0905 6.2749 1.8069 3.1163 1.5802 2.6410 4.4040 6.2171 6.2130 6.0989 3.0866 3.7007 4.7861 2.9346 7.0938 2.0200 7.6393 5.3389 5.8452 2.3269 7.8542 3.5535 1.2730 3.5605 4.9970 1.3109 1.5671 2.5073 4.8780 1.4866 2.2763 1.4621 1.3355 4.1475 3.6271 2.7908 1.3963 1.3388 2.2165 2.7651 2.5695 1.8253 2.5435 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