Gaussian 09 GINC-KIMIK2080 CBGUSER 000078303 EM64L-G09RevD.01 13-Jun-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 350.11512199999976 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14476.inp" -scrdir="/scratch/" chk=000078303.chk nprocshared=4 mem=3GB #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 000078303 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 31 31 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 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 3 4 7 9 5 6 8 10 17 18 19 20 11 25 26 12 27 28 13 15 14 16 14 29 30 16 31 32 21 33 34 22 35 36 23 37 38 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.6187 1.6187 1.5018 1.7826 1.6116 1.6115 1.4907 1.8107 1.4168 1.4164 1.4167 1.4164 1.5018 1.0967 1.0957 1.4914 1.0964 1.0955 1.3894 1.3897 1.3951 1.3949 1.3949 1.0865 1.0868 1.395 1.0835 1.0838 1.5139 1.093 1.0943 1.5139 1.0899 1.0946 1.5138 1.0927 1.0943 1.5139 1.0897 1.0947 1.0936 1.095 1.095 1.0935 1.0951 1.0951 1.0936 1.095 1.0951 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 11 11 25 2 2 2 12 12 27 9 9 13 10 10 14 11 11 14 12 12 13 11 11 16 12 12 15 3 3 3 21 21 33 4 4 4 22 22 35 5 5 5 23 23 37 6 6 6 24 24 39 17 17 17 41 41 42 18 18 18 44 44 45 19 19 19 47 47 48 20 20 20 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 4 7 9 7 9 9 6 8 10 8 10 10 17 18 19 20 11 25 26 25 26 26 12 27 28 27 28 28 13 15 15 14 16 16 14 29 29 13 30 30 16 31 31 15 32 32 21 33 34 33 34 34 22 35 36 35 36 36 23 37 38 37 38 38 24 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 103.7887 114.4467 105.0149 113.4855 105.2919 113.7739 104.4333 115.492 104.0502 114.522 104.3296 112.7873 119.0541 120.9085 119.3798 121.4792 113.5265 109.0403 110.9425 108.1568 109.8739 104.8988 113.8221 108.2966 110.3093 108.4155 110.3815 105.2144 119.6205 119.6212 120.7584 120.0209 119.9833 119.9959 119.6298 120.9941 119.376 119.9962 120.7221 119.2815 119.62 121.7744 118.5985 119.9997 121.5183 118.4744 109.0036 109.9741 109.2724 109.1601 110.4353 108.9858 109.0095 111.3442 108.9205 110.2371 109.2762 108.0167 109.0144 110.0754 109.266 109.0401 110.4432 108.9933 109.011 111.4191 108.8502 110.2408 109.2988 107.9828 110.9533 110.6036 110.6218 108.8252 108.8438 106.8791 110.9522 110.6746 110.5356 108.8291 108.8085 106.928 110.9592 110.6017 110.6224 108.819 108.8428 106.8814 110.9455 110.6788 110.5324 108.8388 108.8104 106.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4 7 9 3 7 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 25 25 26 26 2 2 27 27 28 28 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 11 11 31 31 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 17 17 17 18 18 18 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 17 17 17 18 18 18 11 25 26 11 25 26 11 25 26 19 19 19 20 20 20 12 27 28 12 27 28 12 27 28 21 33 34 22 35 36 23 37 38 24 39 40 13 15 13 15 13 15 14 16 14 16 14 16 14 29 14 29 16 31 16 31 13 30 13 30 15 32 15 32 12 30 12 30 12 32 12 32 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 170.3124 -65.4711 60.0091 -50.0956 -174.9331 60.0039 174.106 -65.2441 49.7998 64.888 -174.4621 -59.4182 -59.9946 60.6553 175.6992 169.1416 -64.1666 60.0028 -48.9427 -176.2351 59.9914 174.1051 -65.2509 49.4007 64.8898 -174.4662 -59.8146 -59.9964 60.6476 175.2993 179.9968 -60.365 59.2251 -179.9988 -58.167 60.8446 -179.9989 -60.44 59.217 -179.997 -58.111 60.8595 89.9882 -89.9535 -31.1585 148.8999 -145.1291 34.9292 89.994 -90.0085 -30.5832 149.4143 -145.3403 34.6571 -179.949 -0.0789 -0.008 179.8621 179.9548 -1.0259 0.0138 179.0331 -179.9953 -0.1173 0.0072 179.8852 -179.9988 -1.0114 -0.0013 178.9861 -0.0026 -179.8824 -179.8748 0.2455 -0.0091 -179.0271 -179.0595 1.9224 -179.987 -59.1163 59.1065 59.8715 -179.2578 -61.035 -59.9306 60.9401 179.1629 -178.8947 -57.972 60.3019 58.6051 179.5278 -62.1983 -59.9598 60.9629 179.2368 -179.9686 -59.1031 59.1218 59.8323 -179.3021 -61.0773 -59.9085 60.957 179.1819 -178.8515 -57.9184 60.3492 58.5517 179.4848 -62.2476 -59.9878 60.9454 179.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 312 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 52 52 52 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= 21736 NPrTT= 106616 LenC2= 16944 LenP2D= 49518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00152 0.00259 0.00476 0.00554 0.00582 0.00584 0.00585 0.00756 0.00765 0.01003 0.01343 0.01450 0.01538 0.01595 0.01693 0.02143 0.02164 0.02168 0.02198 0.02209 0.02218 0.02270 0.03162 0.03213 0.04494 0.04814 0.05404 0.05512 0.05570 0.05627 0.05688 0.05707 0.05721 0.05736 0.05773 0.05779 0.05783 0.05792 0.05811 0.05814 0.05816 0.05829 0.05936 0.06065 0.06965 0.07563 0.08290 0.09465 0.09852 0.10053 0.11067 0.11163 0.11277 0.11347 0.12033 0.12997 0.13392 0.13510 0.13555 0.13643 0.13769 0.14011 0.14493 0.15219 0.15946 0.15981 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16025 0.16034 0.16061 0.16327 0.16376 0.17992 0.19590 0.21492 0.21855 0.21940 0.21965 0.21982 0.22004 0.22232 0.22887 0.22960 0.23012 0.24216 0.24993 0.25010 0.25049 0.25628 0.26650 0.27197 0.30963 0.30968 0.31153 0.31219 0.32549 0.33562 0.33967 0.34075 0.34167 0.34204 0.34217 0.34232 0.34235 0.34238 0.34241 0.34244 0.34250 0.34280 0.34308 0.34318 0.34328 0.34395 0.34406 0.34409 0.34434 0.34487 0.34555 0.34831 0.34970 0.35152 0.35208 0.35423 0.35564 0.35622 0.39341 0.40800 0.42696 0.42952 0.42994 0.43006 0.43398 0.44973 0.46530 0.46824 0.47298 0.48298 0.48449 0.48626 0.69813 0.77657 RFO step: Lambda=-1.25871356D-08. 1 2 3 0.00189814 0.00000189 0.00000000 0.00000116 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 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.30027 3.29348 3.00455 3.56385 3.30028 3.29352 3.00451 3.56392 2.82172 2.81310 2.82166 2.81293 2.86240 2.08787 2.08310 2.86239 2.08785 2.08310 2.68372 2.67572 2.68373 2.67572 2.66108 2.07140 2.07136 2.66772 2.07339 2.07339 2.88409 2.09054 2.09201 2.88513 2.09568 2.09298 2.88407 2.09050 2.09204 2.88515 2.09570 2.09300 2.08984 2.08552 2.08478 2.09032 2.08436 2.08424 2.08983 2.08552 2.08478 2.09032 2.08436 2.08423 1.83492 2.01933 1.71646 1.93202 1.89139 2.04811 1.83462 2.01960 1.71637 1.93187 1.89159 2.04816 2.06500 2.09271 2.06487 2.09294 1.98545 1.80790 1.86546 1.95262 1.96034 1.88238 1.98521 1.80781 1.86563 1.95285 1.96030 1.88235 2.10933 2.10096 2.07278 2.10939 2.10092 2.07277 2.10506 2.08625 2.09179 2.10502 2.08627 2.09181 2.10534 2.09074 2.08704 2.10538 2.09074 2.08700 1.85992 1.90016 1.89877 1.95681 1.94902 1.89765 1.85229 1.90597 1.91257 1.93666 1.95188 1.90354 1.85971 1.90008 1.89913 1.95683 1.94909 1.89751 1.85227 1.90617 1.91258 1.93659 1.95181 1.90349 1.91803 1.93415 1.93082 1.89267 1.89381 1.89339 1.92321 1.92909 1.92650 1.89704 1.89671 1.89050 1.91804 1.93415 1.93080 1.89271 1.89379 1.89337 1.92323 1.92905 1.92650 1.89702 1.89675 1.89048 -1.57184 0.56518 2.76194 -0.86619 -3.05865 0.95547 2.89935 -1.26009 0.72544 0.99570 3.11945 -1.17821 -1.20738 0.91637 2.90190 -1.56948 0.56730 2.76421 -0.86883 -3.06133 0.95268 2.90281 -1.25654 0.72898 0.99947 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0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00053 -0.00061 -0.00050 0.00019 0.00026 0.00013 0.00051 0.00051 0.00041 0.00044 0.00044 0.00034 0.00045 0.00046 0.00036 -0.00042 -0.00050 -0.00036 0.00043 0.00052 0.00040 -0.00013 -0.00017 -0.00022 -0.00022 -0.00026 -0.00031 -0.00019 -0.00023 -0.00028 0.00135 0.00142 0.00138 0.00067 0.00068 0.00067 0.00250 0.00259 0.00254 -0.00010 -0.00011 -0.00012 0.00003 0.00007 -0.00002 0.00002 0.00013 0.00017 -0.00055 -0.00068 -0.00061 -0.00075 -0.00048 -0.00061 0.00010 0.00001 0.00006 -0.00003 -0.00008 -0.00004 -0.00004 0.00000 -0.00021 -0.00015 -0.00008 -0.00002 0.00023 0.00016 0.00009 0.00003 0.00000 -0.00006 0.00009 0.00004 -0.00004 0.00003 -0.00008 -0.00001 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00002 0.00000 0.00001 0.00028 0.00025 0.00024 0.00022 0.00019 0.00018 0.00027 0.00024 0.00023 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00009 -0.00010 -0.00009 0.00013 0.00012 0.00011 0.00014 0.00013 0.00012 0.00015 0.00014 0.00013 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00012 -0.00014 -0.00011 0.00043 0.00044 0.00043 0.00046 0.00047 0.00045 0.00046 0.00047 0.00045 -0.00005 -0.00001 -0.00003 0.00013 0.00010 0.00015 -0.00014 -0.00011 -0.00012 -0.00015 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 -0.00005 -0.00006 -0.00004 0.00030 0.00030 0.00030 0.00028 0.00026 0.00029 -0.00011 -0.00010 -0.00012 0.00038 0.00039 0.00041 0.00042 0.00038 0.00039 0.00017 0.00018 0.00013 0.00015 0.00014 0.00015 -0.00005 0.00005 -0.00006 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00008 0.00001 0.00006 0.00000 -0.00013 0.00005 -0.00011 0.00006 0.00002 0.00009 -0.00008 -0.00001 0.00008 -0.00009 0.00011 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00008 0.00008 0.00008 -0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00011 0.00003 -0.00012 -0.00005 0.00012 0.00002 -0.00014 0.00011 -0.00006 0.00011 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 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 0.00000 0.00007 -0.00004 -0.00006 -0.00007 -0.00002 0.00013 0.00013 -0.00009 -0.00001 -0.00006 -0.00010 0.00014 -0.00005 -0.00005 -0.00005 -0.00015 0.00006 -0.00001 0.00001 -0.00001 0.00004 -0.00010 0.00010 0.00008 -0.00004 -0.00011 0.00003 -0.00006 -0.00008 0.00007 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00001 0.00003 0.00001 0.00009 0.00001 -0.00003 -0.00001 -0.00006 0.00005 0.00000 -0.00014 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00050 -0.00057 -0.00047 0.00007 0.00012 0.00002 0.00094 0.00095 0.00084 0.00090 0.00091 0.00080 0.00091 0.00092 0.00081 -0.00047 -0.00050 -0.00039 0.00056 0.00061 0.00056 -0.00027 -0.00029 -0.00034 -0.00038 -0.00039 -0.00045 -0.00031 -0.00033 -0.00038 0.00130 0.00136 0.00133 0.00097 0.00098 0.00096 0.00278 0.00285 0.00283 -0.00021 -0.00021 -0.00024 0.00041 0.00046 0.00039 0.00044 0.00050 0.00056 -0.00038 -0.00050 -0.00048 -0.00060 -0.00034 -0.00046 0.00005 0.00006 0.00000 0.00001 -0.00008 -0.00007 -0.00003 -0.00002 -0.00013 -0.00014 -0.00001 -0.00002 0.00010 0.00021 -0.00002 0.00009 0.00002 0.00004 0.00001 0.00003 0.00005 -0.00007 0.00003 -0.00008 0.00007 0.00005 0.00006 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00003 0.00034 0.00031 0.00029 0.00025 0.00022 0.00020 0.00035 0.00032 0.00031 0.00000 -0.00001 0.00002 -0.00005 -0.00007 -0.00004 -0.00014 -0.00016 -0.00013 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00016 0.00015 0.00015 3.30027 3.29358 3.00458 3.56373 3.30023 3.29364 3.00453 3.56379 2.82183 2.81304 2.82177 2.81294 2.86239 2.08788 2.08311 2.86241 2.08787 2.08310 2.68374 2.67568 2.68375 2.67568 2.66106 2.07139 2.07137 2.66775 2.07338 2.07338 2.88407 2.09054 2.09200 2.88514 2.09570 2.09298 2.88405 2.09051 2.09203 2.88516 2.09571 2.09300 2.08984 2.08552 2.08478 2.09032 2.08436 2.08424 2.08983 2.08552 2.08478 2.09032 2.08436 2.08423 1.83499 2.01928 1.71640 1.93194 1.89137 2.04824 1.83475 2.01951 1.71636 1.93181 1.89149 2.04830 2.06495 2.09266 2.06482 2.09279 1.98551 1.80789 1.86548 1.95261 1.96038 1.88228 1.98531 1.80789 1.86559 1.95275 1.96033 1.88229 2.10925 2.10103 2.07278 2.10932 2.10097 2.07279 2.10505 2.08624 2.09181 2.10502 2.08625 2.09183 2.10535 2.09076 2.08701 2.10537 2.09076 2.08699 1.85992 1.90015 1.89868 1.95686 1.94903 1.89768 1.85230 1.90606 1.91257 1.93663 1.95187 1.90348 1.85976 1.90009 1.89899 1.95686 1.94909 1.89757 1.85229 1.90616 1.91259 1.93659 1.95182 1.90347 1.91802 1.93414 1.93084 1.89266 1.89381 1.89340 1.92321 1.92904 1.92652 1.89703 1.89673 1.89049 1.91803 1.93417 1.93080 1.89270 1.89378 1.89338 1.92322 1.92903 1.92652 1.89702 1.89676 1.89048 -1.57234 0.56461 2.76147 -0.86613 -3.05853 0.95548 2.90029 -1.25914 0.72628 0.99660 3.12036 -1.17741 -1.20647 0.91729 2.90271 -1.56995 0.56680 2.76382 -0.86827 -3.06071 0.95324 2.90254 -1.25682 0.72864 0.99910 3.12292 -1.17481 -1.20393 0.91989 2.90535 -2.88167 -0.76772 1.29769 3.00313 -1.19133 0.89272 -2.88964 -0.77582 1.28960 3.00435 -1.19010 0.89400 1.08389 -2.07403 -0.95739 2.16788 -3.07721 0.04806 1.08340 -2.07426 -0.95784 2.16768 -3.07774 0.04779 3.12330 -0.03242 -0.00222 3.12524 -3.12055 0.00904 0.00505 3.13464 3.12366 -0.03230 -0.00212 3.12511 -3.12091 0.00882 0.00495 3.13468 0.00080 -3.12639 -3.12662 0.02938 -0.00650 -3.13626 -3.13612 0.01731 -3.12439 -1.03287 1.06795 1.08147 -3.11020 -1.00938 -1.05323 1.03829 3.13911 3.12388 -1.06224 1.02880 1.05523 -3.13090 -1.03985 -1.07444 1.02262 3.11366 -3.12516 -1.03357 1.06722 1.08088 -3.11072 -1.00993 -1.05370 1.03789 3.13868 3.12405 -1.06208 1.02895 1.05531 -3.13083 -1.03980 -1.07429 1.02276 3.11379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009310 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.487347e-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 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 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 3 4 7 9 5 6 8 10 17 18 19 20 11 25 26 12 27 28 13 15 14 16 14 29 30 16 31 32 21 33 34 22 35 36 23 37 38 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.7464 1.7428 1.5899 1.8859 1.7464 1.7429 1.5899 1.8859 1.4932 1.4886 1.4932 1.4885 1.5147 1.1049 1.1023 1.5147 1.1048 1.1023 1.4202 1.4159 1.4202 1.4159 1.4082 1.0961 1.0961 1.4117 1.0972 1.0972 1.5262 1.1063 1.107 1.5267 1.109 1.1076 1.5262 1.1062 1.1071 1.5268 1.109 1.1076 1.1059 1.1036 1.1032 1.1062 1.103 1.1029 1.1059 1.1036 1.1032 1.1062 1.103 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 11 11 25 2 2 2 12 12 27 9 9 13 10 10 14 11 11 14 12 12 13 11 11 16 12 12 15 3 3 3 21 21 33 4 4 4 22 22 35 5 5 5 23 23 37 6 6 6 24 24 39 17 17 17 41 41 42 18 18 18 44 44 45 19 19 19 47 47 48 20 20 20 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 4 7 9 7 9 9 6 8 10 8 10 10 17 18 19 20 11 25 26 25 26 26 12 27 28 27 28 28 13 15 15 14 16 16 14 29 29 13 30 30 16 31 31 15 32 32 21 33 34 33 34 34 22 35 36 35 36 36 23 37 38 37 38 38 24 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.1332 115.699 98.3459 110.6964 108.3689 117.348 105.1162 115.7145 98.3407 110.6879 108.3802 117.3509 118.3157 119.9034 118.3083 119.9167 113.7579 103.585 106.8832 111.877 112.3191 107.8527 113.7444 103.5799 106.8927 111.8902 112.3171 107.8508 120.856 120.3761 118.7614 120.8591 120.3736 118.7611 120.6108 119.5333 119.8509 120.6089 119.5343 119.8518 120.6273 119.7906 119.5786 120.6295 119.7905 119.5764 106.5654 108.8712 108.7914 112.1168 111.6709 108.7276 106.1284 109.2039 109.582 110.9622 111.8343 109.065 106.5533 108.8667 108.8121 112.118 111.6746 108.7193 106.1275 109.2155 109.5826 110.9585 111.8308 109.0617 109.8948 110.8184 110.6279 108.4418 108.5073 108.4833 110.192 110.5284 110.3801 108.6922 108.6735 108.3174 109.8959 110.8187 110.6267 108.4444 108.506 108.4819 110.193 110.5261 110.3806 108.6914 108.6759 108.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4 7 9 3 7 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 25 25 26 26 2 2 27 27 28 28 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 11 11 31 31 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 17 17 17 18 18 18 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 17 17 17 18 18 18 11 25 26 11 25 26 11 25 26 19 19 19 20 20 20 12 27 28 12 27 28 12 27 28 21 33 34 22 35 36 23 37 38 24 39 40 13 15 13 15 13 15 14 16 14 16 14 16 14 29 14 29 16 31 16 31 13 30 13 30 15 32 15 32 12 30 12 30 12 32 12 32 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -90.0599 32.3825 158.2476 -49.6291 -175.2475 54.7441 166.1204 -72.1978 41.5644 57.0495 178.7313 -67.5064 -69.1776 52.5042 166.2665 -89.9245 32.504 158.3773 -49.78 -175.401 54.5845 166.3188 -71.9942 41.7674 57.2655 178.9525 -67.2859 -68.9621 52.7249 166.4865 -165.1821 -44.0651 74.2759 172.0111 -68.3141 51.094 -165.7233 -44.6144 73.7259 172.1488 -68.1753 51.2362 62.0788 -118.8598 -54.8765 124.1849 -176.3398 2.7216 62.0959 -118.8178 -54.8529 124.2334 -176.3218 2.7645 178.9491 -1.8611 -0.1272 179.0627 -178.7895 0.522 0.2913 179.6028 178.9801 -1.8421 -0.1206 179.0571 -178.8205 0.4934 0.2847 179.5986 0.0444 -179.1308 -179.1429 1.6819 -0.3753 -179.6906 -179.6883 0.9964 -179.018 -59.1819 61.1852 61.9605 -178.2033 -57.8363 -60.3438 59.4924 179.8594 178.9654 -60.8799 58.9291 60.4458 -179.3995 -59.5905 -61.5815 58.5732 178.3822 -179.0584 -59.2182 61.1465 61.9326 -178.2272 -57.8625 -60.3645 59.4757 179.8404 178.9874 -60.8598 58.9473 60.4565 -179.3907 -59.5836 -61.5613 58.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 350.11512199999976 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282001 0.0746727 0.0702117 -18.78536 -18.71673 -18.71438 -9.96255 -9.96089 -9.96014 -9.95844 -9.92264 -9.92229 -9.91841 -9.91669 -9.90828 -9.90792 -9.90459 -9.90422 -9.89423 -9.89312 -9.89225 -9.89121 -6.46593 -6.46402 -4.68247 -4.68222 -4.68057 -4.68020 -4.67877 -4.67703 -1.02140 -1.01748 -0.97445 -0.97119 -0.90371 -0.89672 -0.80408 -0.75151 -0.72213 -0.71594 -0.70186 -0.69989 -0.69434 -0.68868 -0.63608 -0.60131 -0.59639 -0.58012 -0.57802 -0.56599 -0.54898 -0.52584 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0.33335 0.34032 0.34890 0.36595 0.37191 0.37819 0.38182 0.39791 0.39870 0.40767 0.41319 0.42132 0.42278 0.43160 0.43883 0.44313 0.44346 0.46584 0.47757 0.47873 0.48217 0.49027 0.50266 0.51274 0.52914 0.54056 0.55915 0.56511 0.57032 0.59421 0.60085 0.60601 0.64254 0.65166 0.65842 0.67447 0.68678 0.68832 0.71765 0.72156 0.72960 0.74090 0.74304 0.76771 0.78456 0.80054 0.81822 0.82363 0.82946 0.84467 0.84879 0.86070 0.86874 0.87369 0.88281 0.88583 0.90629 0.91175 0.92381 0.93278 0.93530 0.94672 0.96918 0.97533 0.98582 0.98746 0.98967 1.01788 1.02087 1.02433 1.02606 1.03208 1.05611 1.05777 1.06250 1.06639 1.06874 1.07408 1.07798 1.08417 1.08510 1.08975 1.09540 1.10048 1.12837 1.14875 1.14922 1.15809 1.18393 1.19144 1.20015 1.21465 1.24821 1.25547 1.26304 1.29627 1.34171 1.35882 1.38483 1.44841 1.50655 1.58044 1.58257 1.63046 1.65295 1.74031 1.75866 4.68745 4.69867 4.75405 4.76135 4.80571 4.81402 6.32769 6.35314 22.35654 22.48468 22.48635 22.49592 22.49766 22.54638 22.58071 22.61596 22.62250 22.62412 22.62730 22.63199 22.68528 22.69684 22.73336 22.82190 41.48559 41.48702 41.54854 41.55033 41.57587 41.57905 166.71881 166.74801 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 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AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441046 0.0641389 0.0632650 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= 291 292 292 292 292 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 106616 LenC2= 16219 LenP2D= 47049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.78292134746 -1757.54591297402 0.237008373437 -1758.28733868967 -0.741425715645 -1758.59835782945 -0.311019139777 -1758.70362646210 -0.105268632658 -1758.71161212935 -0.007985667251 -1758.71279477863 -0.001182649277 -1758.71303853822 -0.000243759589 -1758.71305538610 -0.000016847884 -1758.71306018781 -0.000004801701 -1758.71303819822 0.000021989583 -1758.71304059169 -0.000002393466 -1758.71303938511 0.000001206583 -1758.71304187462 -0.000002489517 -1758.71304191154 -0.000000036917 -1758.71304191310 -0.000000001564 -1758.71304191335 -0.000000000246 -1758.71304191334 0.000000000013 -1758.71304191337 -0.000000000028 -1758.71304191 19 1.754300279806e+03 -9.194707558453e+03 3.152933095720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 8.85311785e-02 1.78689198e+00 -5.18395681e-02 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 15 15 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 0.026073040 -0.000080109 -0.015184053 -0.038004901 0.007655453 0.034476748 -0.046382322 0.035633000 -0.008502638 0.009599709 0.023428970 0.037801956 0.050861305 0.035733971 0.009836461 -0.009091974 0.027170811 -0.040909586 0.008659492 -0.070217484 0.055033034 -0.008709601 -0.080993178 -0.064470664 0.022487624 -0.001488609 -0.036261112 -0.011354535 -0.002216991 0.029002767 -0.021612327 0.001269322 -0.005885529 0.010770373 0.001222376 0.002411017 0.005751608 -0.012499326 0.001217613 -0.001971708 -0.010404310 -0.000262783 0.009375386 0.009883598 0.001247124 -0.005952061 0.008184090 -0.000308946 -0.018801160 -0.018611910 -0.017083297 -0.014237786 0.031133727 -0.003914322 0.019031338 -0.018762428 0.017691815 0.014235529 0.031191506 0.003921190 -0.003927220 0.005121840 0.002671773 0.004353250 -0.001034243 0.006128749 0.004095536 0.005204001 -0.002799176 -0.004247399 -0.001117118 -0.006132365 -0.003803547 -0.005030654 -0.000120847 -0.003687083 0.005846958 -0.001263243 0.003569464 -0.005099748 0.000553236 0.003437618 0.005780180 0.001515081 -0.004533361 -0.003854248 -0.000296749 0.004541697 -0.003869753 0.000382045 -0.005773002 0.005780704 -0.001133057 0.005775647 0.005761715 0.001177748 0.006877020 -0.002485420 -0.008990978 0.000674937 -0.008938519 0.002753684 0.007452984 0.000726002 -0.010580136 -0.007875664 0.000755449 -0.005010071 -0.007237459 -0.002334327 0.008470033 -0.000603287 -0.008879019 -0.002712211 -0.007462229 0.000213764 0.010450403 0.007841697 0.000898857 0.004986846 -0.002002610 -0.005041029 -0.004480401 -0.003511094 -0.001395444 0.004611989 0.000636455 0.004916903 -0.004097618 -0.001401193 0.006134683 -0.003798113 -0.004401880 -0.000364877 0.003412250 0.006331837 0.000423586 0.001308575 0.001877665 -0.005016714 0.004505439 0.003691834 -0.001361612 -0.004518109 -0.000751416 0.004875506 0.004074792 0.001320809 0.006058434 0.003809139 0.004420374 -0.000251958 -0.003453228 -0.006407413 0.000343626 -0.001282274 0.080993178 0.016967519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1758.80185444367 -1758.80186630410 -0.000011860431 -1758.80209142570 -0.000225121601 -1758.80208522512 0.000006200578 -1758.80209437568 -0.000009150559 -1758.80209446943 -0.000000093749 -1758.80209477211 -0.000000302685 -1758.80209477373 -0.000000001612 -1758.80209477390 -0.000000000169 -1758.80209477395 -0.000000000051 -1758.80209477386 0.000000000087 -1758.80209477 11 1.751333972378e+03 -8.976896808656e+03 3.046634501380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.482987 -76.482982 -18.785383 -18.785382 -18.782235 -18.782214 -18.734651 -18.734648 -9.959307 -9.959263 -9.954483 -9.954466 -9.934579 -9.934551 -9.933413 -9.933393 -9.919821 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15.956750 15.956751 15.606350 15.606355 14.672755 14.672766 14.670269 14.670269 14.674293 14.674310 2.481343 2.481365 2.645111 2.645133 2.807482 2.808833 1.489712 1.532189 1.586582 1.581263 1.553791 1.558623 1.600658 1.515556 1.712012 1.773369 1.637653 1.511978 1.457009 1.497756 1.570584 1.865315 1.675576 1.338342 1.636104 1.381065 1.294932 1.201074 1.074347 1.098038 1.071641 1.331820 1.356973 1.301153 1.176399 1.587507 1.326882 1.360175 1.554720 1.437754 1.516464 1.421169 1.287738 1.294630 1.185846 1.236357 1.609685 1.584102 1.336191 1.271124 1.162673 1.357303 1.349699 1.476137 1.386451 1.966929 2.001975 2.071383 2.089374 1.927058 2.085123 2.089708 2.210822 1.393557 1.939731 2.267453 2.179986 2.149155 1.772067 2.027097 1.394970 3.138799 2.693160 2.470966 2.551020 2.232313 2.154329 1.979049 1.792099 1.330978 1.441387 1.538375 1.544610 1.750982 1.460359 1.452817 1.125857 1.322742 1.365336 1.317784 1.397125 1.329775 1.445476 1.293368 1.294759 1.347520 1.400593 1.365784 1.414055 1.440202 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2.956335 2.787413 2.969299 2.616290 2.899233 2.647923 2.605017 2.543191 2.564422 2.590912 2.648320 2.718786 2.785425 2.785462 2.641481 2.838137 2.923718 2.822767 2.793529 2.711901 2.788345 2.744236 2.672107 2.798755 2.743678 2.727860 2.757809 2.662813 2.835324 2.790308 3.100866 4.883096 4.954214 4.967029 4.913117 5.217732 5.161752 11.469043 11.470196 11.523118 11.529897 11.468497 11.462498 25.472656 25.479718 57.406696 57.404487 57.404139 57.405434 57.405011 57.414684 57.407733 57.408748 57.382353 57.382236 57.381260 57.381470 57.394192 57.381911 57.398232 57.383105 105.850540 105.850498 105.849737 105.849417 105.844736 105.844669 431.462840 431.478552 1.751333972378D+03 PT21671.100S 2017-06-13T13:19:21.000+02:00 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74218 1.22739 0.95301 1.02711 1.02470 0.18922 1.83058 1.83251 1.83365 0.16540 0.16433 0.16437 0.57406 0.59692 0.61022 0.28140 0.12566 0.24245 0.74218 1.22739 0.95297 1.02722 1.02289 0.19348 1.83064 1.83274 1.83356 0.16541 0.16436 0.16449 0.57500 0.59768 0.60807 0.28091 0.12019 0.24701 1.13216 0.85960 0.91502 0.95251 1.13166 1.18513 1.18563 0.36067 0.41156 0.39173 1.13221 0.85955 0.92112 0.95270 1.30530 0.99147 1.19515 0.50406 0.19200 0.44166 1.13215 0.85962 0.91411 0.95150 1.14092 1.18668 1.17922 0.36329 0.41317 0.38707 1.13219 0.85956 0.91985 0.95107 1.30373 0.99326 1.20012 0.50459 0.19108 0.44257 1.13255 0.85914 0.95562 0.99350 1.19721 1.06023 1.13070 0.47822 0.38323 0.41830 1.13253 0.85915 0.95510 0.99215 1.19588 1.06084 1.13920 0.47604 0.37772 0.41820 1.17404 0.81407 0.70034 0.86592 0.90413 0.95363 0.92597 0.14120 0.38812 0.20692 1.17406 0.81407 0.69968 0.86357 0.90187 0.95106 0.92190 0.14252 0.38621 0.21135 1.17432 0.81391 0.75313 0.35673 0.87334 0.93931 0.80234 -0.15262 -0.25786 0.14932 1.17433 0.81391 0.75347 0.35663 0.87825 0.93611 0.79934 -0.15532 -0.26238 0.15014 1.17435 0.81396 0.75425 0.53906 0.92115 0.93997 0.77446 0.07915 0.14866 0.22842 1.17435 0.81396 0.75434 0.54117 0.92024 0.93863 0.77318 0.08232 0.14983 0.22895 1.17433 0.81394 0.75296 0.52544 0.92159 0.93534 0.78524 0.06820 0.13747 0.24940 1.17434 0.81394 0.75303 0.52779 0.92079 0.93407 0.78402 0.07062 0.13823 0.24972 1.17432 0.81427 0.74756 0.57994 0.91922 0.84906 0.85548 0.07520 0.11018 0.08737 1.17431 0.81426 0.74781 0.58023 0.98003 0.74782 0.89814 0.16157 0.00611 0.11725 1.17432 0.81427 0.74765 0.58008 0.92210 0.84876 0.85284 0.07622 0.10909 0.08594 1.17432 0.81426 0.74801 0.58008 0.98109 0.74581 0.89838 0.16092 0.00561 0.11705 1.17419 0.81433 0.72759 0.67071 0.87510 0.92841 0.93139 0.12930 0.20637 0.21682 1.17419 0.81433 0.72736 0.67490 0.93757 0.88981 0.90748 0.23434 0.14528 0.17435 1.17419 0.81433 0.72755 0.67085 0.87615 0.92846 0.93048 0.13078 0.20635 0.21472 1.17419 0.81433 0.72735 0.67509 0.93755 0.88985 0.90767 0.23373 0.14496 0.17438 0.50772 0.18888 0.50829 0.21641 0.50881 0.19264 0.50916 0.21880 0.51871 0.23452 0.51879 0.23570 0.52378 0.25924 0.52390 0.26071 0.52572 0.26996 0.51884 0.24329 0.52770 0.28140 0.51918 0.23734 0.52554 0.26757 0.51887 0.24348 0.52752 0.27920 0.51925 0.23774 0.51192 0.27573 0.51143 0.24979 0.51255 0.26518 0.51224 0.28047 0.51104 0.24762 0.51214 0.25870 0.51184 0.27527 0.51149 0.25013 0.51249 0.26480 0.51214 0.28016 0.51109 0.24785 0.51213 0.25806 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 46 47 48 49 50 51 52 P P O O O O O O 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 H H H H H H H H 1.414823 1.413809 -0.525677 -0.495191 -0.527746 -0.498030 -0.608692 -0.606799 -1.074326 -1.066293 0.548066 0.555523 -0.373422 -0.376966 -0.363920 -0.366542 -0.212598 -0.227526 -0.211285 -0.225508 -0.674212 -0.679595 -0.673875 -0.679112 0.303400 0.275308 0.298548 0.272038 0.246771 0.245505 0.216976 0.215386 0.204325 0.237877 0.190899 0.243490 0.206884 0.237653 0.193288 0.243009 0.212349 0.238781 0.222277 0.207284 0.241338 0.229166 0.212882 0.238383 0.222710 0.207700 0.241062 0.229804 0.00000 -18.78221 -18.73465 -18.73465 -9.95931 -9.95926 -9.95448 -9.95447 -9.93458 -9.93455 -9.93341 -9.93339 -9.91982 -9.91951 -9.91123 -9.91091 -9.89431 -9.89429 -9.89395 -9.89393 -6.45417 -6.45416 -4.67133 -4.67132 -4.67060 -4.67060 -4.66851 -4.66850 -0.95484 -0.95482 -0.91965 -0.91962 -0.86877 -0.86874 -0.79643 -0.74354 -0.70593 -0.69596 -0.68763 -0.68676 -0.68586 -0.68023 -0.63182 -0.57923 -0.57183 -0.56424 -0.56351 -0.56117 -0.53792 -0.51830 -0.51488 -0.47234 -0.46391 -0.45121 -0.45004 -0.43549 -0.43265 -0.42176 -0.42108 -0.41859 -0.41560 -0.40973 -0.40422 -0.38695 -0.38483 -0.38200 -0.37343 -0.36656 -0.36443 -0.36348 -0.35176 -0.35094 -0.34704 -0.34562 -0.33722 -0.33449 -0.32944 -0.32910 -0.32596 -0.32350 -0.31986 -0.31936 -0.30914 -0.30156 -0.30153 -0.28335 -0.28109 -0.25191 -0.24788 -0.24535 -0.24484 -0.23649 -0.23584 -0.23128 -0.23095 -0.22758 -0.21668 -0.06199 -0.05083 -0.03077 -0.02172 0.00978 0.01242 0.04292 0.04318 0.05338 0.05567 0.06796 0.07257 0.07312 0.08003 0.08516 0.08992 0.09054 0.09654 0.10120 0.10460 0.11658 0.11882 0.12085 0.12356 0.13041 0.13990 0.14034 0.14675 0.15274 0.15387 0.15880 0.16366 0.16538 0.16610 0.16856 0.17074 0.17199 0.17240 0.17504 0.17599 0.17990 0.18084 0.18799 0.18889 0.19273 0.19274 0.19449 0.19577 0.19908 0.21528 0.23252 0.23844 0.24892 0.25007 0.25773 0.26068 0.26691 0.26898 0.26935 0.27165 0.27209 0.27507 0.28165 0.28360 0.28598 0.28925 0.29096 0.29272 0.29902 0.31449 0.32253 0.32339 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74230 1.22722 0.95517 1.02574 1.03998 0.31180 1.82911 1.83200 1.82749 0.16570 0.16412 0.16623 0.55109 0.59238 0.52912 0.33309 0.11299 0.29845 0.74230 1.22722 0.95517 1.02574 1.04000 0.31174 1.82911 1.83201 1.82748 0.16570 0.16412 0.16624 0.55111 0.59245 0.52904 0.33306 0.11303 0.29839 1.13245 0.85938 0.93571 0.96911 0.98227 1.18847 1.22041 0.27956 0.47667 0.49598 1.13248 0.85932 0.94021 0.96714 1.30353 0.99919 1.08378 0.51672 0.27161 0.42226 1.13245 0.85938 0.93571 0.96919 0.98227 1.18856 1.22029 0.27957 0.47673 0.49583 1.13248 0.85932 0.94020 0.96706 1.30356 0.99919 1.08380 0.51679 0.27149 0.42229 1.13272 0.85905 0.96550 1.01359 1.18649 0.93498 1.19047 0.50633 0.34161 0.49272 1.13272 0.85905 0.96551 1.01359 1.18650 0.93503 1.19040 0.50629 0.34162 0.49267 1.17419 0.81413 0.70370 0.87380 0.86846 0.93993 0.90332 0.11574 0.32065 0.22102 1.17419 0.81413 0.70370 0.87379 0.86844 0.93979 0.90346 0.11572 0.32045 0.22142 1.17439 0.81404 0.75222 0.38935 0.85690 0.92635 0.79950 -0.08965 -0.26983 0.12641 1.17439 0.81404 0.75220 0.38938 0.85691 0.92637 0.79950 -0.08969 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0.21912 0.50143 0.19441 0.50557 0.21916 0.51085 0.21843 0.51085 0.21839 0.51657 0.25481 0.51657 0.25491 0.51174 0.24663 0.51552 0.27251 0.51732 0.27254 0.51354 0.26162 0.51179 0.24671 0.51550 0.27245 0.51732 0.27266 0.51355 0.26168 0.50686 0.28245 0.50910 0.26597 0.50868 0.26125 0.50723 0.28997 0.50836 0.25900 0.50788 0.25452 0.50686 0.28243 0.50911 0.26602 0.50868 0.26122 0.50723 0.28997 0.50836 0.25898 0.50788 0.25452 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 46 47 48 49 50 51 52 P P O O O O O O 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 H H H H H H H H 1.296001 1.296093 -0.540001 -0.496225 -0.539981 -0.496183 -0.623466 -0.623390 -0.934953 -0.935096 0.520320 0.520360 -0.338999 -0.339026 -0.432908 -0.432696 -0.214004 -0.227287 -0.213869 -0.227172 -0.655542 -0.659079 -0.655695 -0.659112 0.304085 0.275328 0.304161 0.275270 0.270726 0.270763 0.228622 0.228525 0.241629 0.211977 0.210146 0.224844 0.241507 0.212049 0.210020 0.224775 0.210687 0.224921 0.230073 0.202801 0.232640 0.237603 0.210710 0.224877 0.230106 0.202804 0.232657 0.237602 0.00000 6.84454128e-04 3.09886014e+00 -1.37397299e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 7.8765 -0.0035 7.8765 -125.5523 -166.1861 -158.9390 -0.0155 11.1713 0.0226 24.6735 -15.9603 -8.7132 -0.0155 11.1713 0.0226 1.3442 78.0856 -1.3668 0.6934 72.9910 -0.4696 0.5599 9.0783 -0.5243 -50.1521 -15880.0067 -1595.0959 -1898.1927 -4.8891 -81.9547 -5.3818 -0.1458 -403.7025 -0.1031 -3509.7238 -3413.1775 -560.9680 0.6061 -142.6919 -1.9362 0 -1758.8020948 5.096E-9 8.937E-6 18.3441391,-11.8660836,-6.4780555,-0.0115389,8.3055762,0.0168359 C01 [X(C16H28O6P2)] 0.0006845 3.0988601 -0.001374 @ 0.000012905 0.000009869 -0.000022316 0.000011490 0.000022709 0.000037285 0.000017623 0.000010745 -0.000010278 -0.000019288 0.000014734 0.000007348 -0.000027093 0.000018922 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-0.000000100 -0.000002339 0.000001426 0.000001627 -0.000003069 0.000003015 0.000001002 -0.000004853 -0.000000198 0.000003487 -0.000004557 -0.000000628 0.000003406 -0.000003387 -0.000001176 0.000000991 0.000001694 -0.000003352 0.000004261 0.000006112 -0.000001969 -0.000000423 0.000002141 -0.000001411 0.000001385 0.000005931 0.000000860 -0.000000356 -0.000005751 0.000000481 -0.000000690 -0.000004411 0.000001751 0.000000062 -0.000004013 -0.000003288 -0.000000530 -0.000002486 -0.000001695 -0.000001315 -0.000002826 -0.000002633 0.000000409 -0.000001471 -0.000001339 -0.000001245 0.000005589 0.000000584 -0.000001016 0.000004732 -0.000002360 -0.000000256 0.000003970 0.000001720 -0.000000391 0.000002622 0.000001868 -0.000000086 0.000002187 0.000002214 0.000000743 0.000001493 350.11512199999976 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078303 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H28O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.11512199999976 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13943.inp" -scrdir="/scratch/" chk=000078303-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078303 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 31 31 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000085 0.000022 0.103552 0.023987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.853844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.1262594946 312 712 312 101 101 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 52 52 52 1.00e+00 60 F C16H28O6P2 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 0 0 0 0 0 0 0 350.11512199999976 AuxInfo=1/0/N:21,22,23,24,17,18,19,20,13,15,14,16,9,10,11,12,7,8,3,4,5,6,1,2/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:9.3,10.3,11.3,12.3,15.3,16.3,17.1,18.1,23.4,24.4/rA:52P4P4OOOOO1O1CCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10;s11;s12s13;s11;s12s15;s3;s4;s5;s6;s17;s18;s19;s20;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441047 0.0641389 0.0632650 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= 21736 NPrTT= 106616 LenC2= 16219 LenP2D= 47049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.87953051898 -1757.26545355903 0.614076959956 -1758.09610046283 -0.830646903806 -1756.56475721772 1.531343245113 -1758.75832237936 -2.193565161640 -1758.79138217220 -0.033059792839 -1758.80104504438 -0.009662872185 -1758.80191970398 -0.000874659599 -1758.80197646892 -0.000056764942 -1758.80198198106 -0.000005512138 -1758.80200861190 -0.000026630837 -1758.80200741739 0.000001194509 -1758.80200949886 -0.000002081473 -1758.80200960492 -0.000000106060 -1758.80200976826 -0.000000163337 -1758.80200977234 -0.000000004083 -1758.80200977250 -0.000000000163 -1758.80200977249 0.000000000017 -1758.80200977253 -0.000000000047 -1758.80200977 19 1.751334451031e+03 -8.976898229465e+03 3.046635509166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 4160749568 MDV= 2968322789 LenX= 2968322789 LenY= 2968225004 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= 48828 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458634. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.06D+02 1.17D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.49D+02 1.84D+00. 156 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 4.30D-01 6.08D-02. 156 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 8.33D-05 7.63D-04. 89 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.43D-08 9.47D-06. 9 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 9.02D-13 6.98D-08. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 4.81D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.266 -22.581 195.603 0.043 0.033 223.002 457.964 -49.925 325.011 0.130 0.131 477.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4167.800S 2017-06-13T13:28:11.000+02:00 -76.48297 -76.48297 -18.78537 -18.78537 -18.78222 -18.78220 -18.73464 -18.73464 -9.95930 -9.95926 -9.95449 -9.95447 -9.93457 -9.93455 -9.93340 -9.93338 -9.91981 -9.91950 -9.91122 -9.91090 -9.89431 -9.89429 -9.89396 -9.89393 -6.45416 -6.45415 -4.67132 -4.67131 -4.67059 -4.67059 -4.66850 -4.66849 -0.95483 -0.95481 -0.91964 -0.91962 -0.86876 -0.86873 -0.79642 -0.74354 -0.70592 -0.69596 -0.68763 -0.68676 -0.68586 -0.68023 -0.63181 -0.57923 -0.57183 -0.56424 -0.56350 -0.56117 -0.53791 -0.51830 -0.51488 -0.47233 -0.46390 -0.45121 -0.45004 -0.43548 -0.43265 -0.42176 -0.42108 -0.41859 -0.41559 -0.40972 -0.40422 -0.38694 -0.38483 -0.38200 -0.37343 -0.36656 -0.36443 -0.36348 -0.35176 -0.35094 -0.34704 -0.34562 -0.33721 -0.33448 -0.32944 -0.32909 -0.32596 -0.32350 -0.31985 -0.31936 -0.30914 -0.30156 -0.30152 -0.28335 -0.28108 -0.25190 -0.24787 -0.24534 -0.24484 -0.23648 -0.23583 -0.23128 -0.23095 -0.22757 -0.21667 -0.06198 -0.05082 -0.03077 -0.02171 0.00980 0.01244 0.04293 0.04319 0.05339 0.05568 0.06797 0.07257 0.07313 0.08003 0.08516 0.08993 0.09053 0.09655 0.10120 0.10461 0.11658 0.11882 0.12085 0.12356 0.13041 0.13990 0.14034 0.14675 0.15274 0.15388 0.15881 0.16366 0.16538 0.16610 0.16856 0.17074 0.17199 0.17240 0.17504 0.17600 0.17990 0.18085 0.18800 0.18890 0.19273 0.19274 0.19449 0.19578 0.19908 0.21529 0.23253 0.23845 0.24893 0.25008 0.25774 0.26071 0.26691 0.26898 0.26935 0.27167 0.27210 0.27507 0.28165 0.28360 0.28599 0.28925 0.29096 0.29272 0.29905 0.31452 0.32255 0.32342 0.32649 0.33411 0.33609 0.35117 0.36025 0.36356 0.37045 0.37279 0.37818 0.38666 0.38694 0.39616 0.41432 0.41620 0.41928 0.43182 0.43279 0.44363 0.45994 0.46294 0.47015 0.49037 0.49456 0.51220 0.51298 0.52552 0.52672 0.53117 0.54421 0.59099 0.59447 0.59559 0.62372 0.63087 0.65100 0.66024 0.66166 0.66990 0.69602 0.72887 0.73932 0.73967 0.75939 0.76684 0.78327 0.78434 0.79006 0.79541 0.80860 0.81325 0.82065 0.84930 0.85173 0.85609 0.85648 0.86251 0.89770 0.89795 0.92630 0.92750 0.93142 0.94108 0.94775 0.94791 0.95577 0.96795 0.97500 0.98736 0.98800 1.00269 1.01104 1.03107 1.03508 1.05979 1.06194 1.06265 1.06668 1.07009 1.07280 1.07551 1.08052 1.08798 1.09652 1.09788 1.11111 1.11428 1.11860 1.11920 1.14346 1.16380 1.17360 1.19522 1.20931 1.23956 1.25380 1.26181 1.27093 1.29189 1.32481 1.38699 1.47695 1.51378 1.51696 1.56633 1.58083 1.72600 1.73171 4.68161 4.68405 4.74571 4.75096 4.78708 4.78865 6.27252 6.28423 22.33130 22.47735 22.47755 22.49628 22.49717 22.53324 22.56482 22.59650 22.61331 22.61408 22.62080 22.62145 22.63653 22.65197 22.70995 22.78009 41.45616 41.45679 41.48983 41.49029 41.54149 41.54199 166.64074 166.65494 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 46 47 48 49 50 51 52 P P O O O O O O 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 H H H H H H H H 1.296249 1.296340 -0.540070 -0.496290 -0.540047 -0.496249 -0.623550 -0.623475 -0.934964 -0.935113 0.520376 0.520420 -0.339002 -0.339030 -0.432924 -0.432712 -0.213983 -0.227325 -0.213852 -0.227207 -0.655562 -0.659072 -0.655715 -0.659107 0.304075 0.275320 0.304152 0.275264 0.270699 0.270736 0.228626 0.228528 0.241637 0.211966 0.210163 0.224849 0.241517 0.212040 0.210036 0.224779 0.210687 0.224926 0.230077 0.202799 0.232635 0.237598 0.210710 0.224883 0.230110 0.202802 0.232652 0.237597 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 P P O O O O O O C C C C C C C C C C C C C C C C 1.296249 1.296340 -0.540070 -0.496290 -0.540047 -0.496249 -0.623550 -0.623475 -0.355569 -0.355698 0.520376 0.520420 -0.068303 -0.068294 -0.204299 -0.204183 0.239620 0.207686 0.239705 0.207609 0.010129 0.013960 0.009987 0.013945 0.00000 2.30282305e-03 1.23689160e-03 3.09872948e+00 3.39266324e+02 -2.25813460e+01 1.95602739e+02 4.25978049e-02 3.27802697e-02 2.23002171e+02 -3.1630 -0.0007 -0.0005 0.0007 0.9819 11.3192 12.1266 13.4804 16.3347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0634 13.4762 16.3303 23.2468 24.6156 30.8778 34.8910 47.6850 51.0564 51.3248 68.7739 69.7678 75.5671 81.5926 95.7271 110.0612 124.9781 125.1280 159.4572 180.8579 196.9588 206.4474 233.9026 237.7550 244.1564 245.1642 246.1991 255.9945 274.9488 275.8695 297.0200 297.4740 312.1296 335.0815 358.1784 365.5214 392.6357 394.7826 403.0738 446.3381 454.6662 522.9001 537.2360 606.4003 613.1998 633.2094 660.6359 669.4550 701.2639 706.3826 749.8127 772.4205 806.4709 806.7216 816.0072 816.0657 829.4719 831.6991 851.1516 866.1773 876.0440 878.1533 880.3390 886.0348 901.3564 953.2913 977.9773 1013.9522 1018.2578 1018.5236 1024.6466 1025.5816 1039.2483 1041.4607 1102.7962 1103.5917 1103.7386 1105.1717 1113.2962 1131.5550 1131.5974 1136.4012 1136.4636 1155.3405 1162.0345 1199.3653 1217.4602 1218.5958 1254.1524 1254.3901 1256.8449 1256.9464 1260.2113 1260.8061 1321.8180 1355.4822 1355.5776 1357.7561 1357.9004 1381.7507 1393.3697 1393.4255 1393.8189 1393.8252 1411.3995 1421.9516 1426.3301 1455.9429 1455.9644 1459.6735 1459.6802 1477.6308 1477.6721 1479.1505 1479.1921 1488.6754 1488.7304 1492.5291 1492.5688 1506.4413 1582.3039 1625.0259 2968.1016 2968.2063 2987.6014 2987.6323 2993.3810 2993.4358 2994.4206 2994.4635 3024.3611 3024.4490 3031.4941 3031.6596 3050.9716 3051.0140 3089.6430 3089.6891 3091.4120 3091.4450 3096.0092 3096.1946 3105.9868 3106.0177 3109.3091 3110.5512 3110.5706 3132.1678 3133.2469 3152.0525 3.6372 4.3564 3.9977 3.0105 3.0643 4.1127 4.1238 2.4493 2.5541 2.9232 3.3341 2.2475 1.9983 3.2300 4.6077 4.9290 4.6411 4.1025 5.7098 6.5420 5.7967 3.9152 1.5950 2.0055 2.4743 1.2211 1.2038 2.4968 2.9215 2.9768 4.2197 4.2316 2.5274 3.2982 4.5593 3.4881 4.1198 4.8839 2.8363 4.9455 7.2405 3.9324 5.7603 5.4309 4.4411 6.4140 5.6077 6.0305 5.9849 4.1083 3.6614 3.8865 1.0910 1.0908 1.0978 1.0944 1.4841 5.1726 1.3946 2.0235 3.1215 3.5662 3.6794 2.8761 2.0659 1.4111 1.3894 3.0132 2.7609 2.7642 2.7867 2.8383 5.4299 6.0229 1.9044 2.1838 2.1762 2.1672 1.6634 1.4212 1.4211 1.4451 1.4457 1.1787 1.1422 1.1236 3.3780 1.7239 1.1440 1.1436 1.1521 1.1603 1.4863 1.4408 1.2586 1.2590 1.2588 1.2522 1.2525 5.5858 1.2408 1.2410 1.2495 1.2498 2.0209 1.1018 1.3140 1.0399 1.0399 1.0407 1.0407 1.0517 1.0514 1.0475 1.0477 1.0817 1.0804 1.0853 1.0840 2.6276 6.6834 6.3356 1.0560 1.0560 1.0536 1.0535 1.0394 1.0395 1.0368 1.0369 1.0604 1.0603 1.1063 1.1063 1.1074 1.1074 1.0983 1.0983 1.0981 1.0981 1.1020 1.1020 1.1021 1.1021 1.0872 1.1016 1.1017 1.0889 1.0968 1.0978 0.0003 0.0005 0.0006 0.0010 0.0011 0.0023 0.0030 0.0033 0.0039 0.0045 0.0093 0.0064 0.0067 0.0127 0.0249 0.0352 0.0427 0.0378 0.0855 0.1261 0.1325 0.0983 0.0514 0.0668 0.0869 0.0432 0.0430 0.0964 0.1301 0.1335 0.2193 0.2206 0.1451 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