Gaussian 09 GINC-KIMIK2032 CBGUSER 000170779 EM64L-G09RevD.01 5-Sep-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 324.24759999999975 1 1 AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14959.inp" -scrdir="/scratch/" chk=000170779.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 000170779 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 16 23 20 6 12 13 18 7 17 20 6 7 11 14 10 27 8 28 9 16 29 10 15 30 31 32 12 33 34 35 36 15 37 38 17 22 21 19 39 24 40 41 42 20 43 44 23 45 25 46 47 48 26 49 26 50 51 1.4333 1.4217 1.2306 1.5759 1.5414 1.5437 1.527 1.4727 1.4043 1.384 1.5408 1.561 1.5346 1.5108 1.5262 1.0961 1.5363 1.098 1.5366 1.548 1.1034 1.5397 1.5135 1.0979 1.0976 1.0975 1.5128 1.0959 1.0979 1.0945 1.0946 1.5034 1.0969 1.0971 1.4003 1.3892 1.3419 1.5538 1.0977 1.387 1.0938 1.094 1.094 1.5311 1.0975 1.0978 1.49 1.0866 1.3956 1.0849 1.0959 1.0952 1.3969 1.0832 1.4011 1.0866 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 16 6 6 6 12 12 13 7 7 17 6 6 6 7 7 11 3 3 3 5 5 10 4 4 4 5 5 8 7 7 7 9 9 16 8 8 8 10 10 15 6 6 6 9 9 31 5 5 5 12 12 33 3 3 3 11 11 35 3 3 3 15 15 37 5 5 17 9 9 13 1 1 1 8 8 19 4 4 14 3 3 3 40 40 41 16 16 16 20 20 43 2 2 4 15 15 23 14 14 25 1 1 1 21 21 47 17 17 26 22 22 26 24 24 25 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 12 13 18 13 18 18 17 20 20 7 11 14 11 14 14 5 10 27 10 27 27 5 8 28 8 28 28 9 16 29 16 29 29 10 15 30 15 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 17 22 22 13 21 21 8 19 39 19 39 39 14 24 24 40 41 42 41 42 42 20 43 44 43 44 44 4 19 19 23 45 45 25 46 46 21 47 48 47 48 48 26 49 49 26 50 50 25 51 51 114.7874 106.0643 112.6553 109.5805 110.2936 109.5353 108.6653 109.3538 122.1234 127.1472 115.4785 102.431 117.1883 111.8228 101.1223 108.9947 104.4981 109.7341 106.4135 114.6592 111.3517 109.7446 106.739 104.1572 107.3131 117.515 110.5857 109.8355 112.7019 107.4088 107.9578 118.7483 104.8583 104.364 106.4386 114.5486 109.1731 110.1326 107.6323 108.6945 110.1148 110.5071 109.5855 110.6976 110.3002 105.5437 104.1031 113.3517 111.4089 111.6117 109.3678 107.0094 104.6421 109.6431 108.5975 113.3917 111.3057 109.0887 113.1307 106.6097 107.1831 112.8415 109.4084 107.3523 111.3461 128.1813 120.4067 116.0438 122.4111 121.5045 113.7251 105.2431 108.0886 111.797 109.4137 108.3434 109.9732 128.6815 121.254 108.2601 108.5301 108.2931 110.5479 110.5998 110.5267 117.8987 110.9299 107.7464 106.5968 106.6179 106.4275 125.8956 119.806 114.298 122.8358 119.9149 117.201 118.7987 121.263 119.9327 109.0148 112.3873 107.0701 112.7247 108.5304 106.8715 118.3198 122.5595 119.1189 120.5178 119.8021 119.6792 120.7021 119.7082 119.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 23 23 23 16 16 16 12 12 12 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 12 12 12 18 18 18 6 6 6 12 12 12 13 13 13 17 17 17 20 20 20 7 7 20 20 7 7 17 17 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 3 5 5 5 27 27 27 4 4 4 5 5 5 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 10 10 30 30 5 5 5 33 33 33 34 34 34 3 3 37 37 38 38 5 5 22 22 5 5 17 17 9 9 13 13 1 1 1 8 8 8 39 39 39 4 4 14 14 16 16 43 43 44 44 15 15 15 45 45 45 14 14 46 46 17 17 49 49 22 22 50 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 17 17 17 17 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 22 22 22 22 21 21 21 21 19 19 19 19 19 19 19 19 19 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 8 19 39 21 47 48 5 10 27 5 10 27 5 10 27 11 35 36 11 35 36 11 35 36 15 37 38 15 37 38 15 37 38 40 41 42 40 41 42 40 41 42 5 8 28 5 8 28 14 24 14 24 2 19 2 19 3 10 27 3 10 27 3 10 27 4 8 28 4 8 28 4 8 28 12 33 34 12 33 34 12 33 34 17 22 17 22 17 22 9 31 32 9 31 32 9 31 32 9 16 29 9 16 29 9 16 29 10 15 30 10 15 30 10 15 30 1 19 39 1 19 39 1 19 39 6 31 32 6 31 32 6 31 32 13 21 13 21 13 21 3 35 36 3 35 36 3 35 36 9 21 9 21 9 21 4 24 4 24 25 46 25 46 23 45 23 45 20 43 44 20 43 44 20 43 44 26 49 26 49 2 4 2 4 2 4 1 47 48 1 47 48 26 50 26 50 25 51 25 51 24 51 24 51 -69.1237 168.1824 52.578 91.3267 -34.3956 -151.4499 -10.3108 -133.7183 107.6077 110.4394 -12.9682 -131.6421 -128.4595 108.133 -10.541 -16.1745 -138.109 102.7819 -138.4404 99.6251 -19.484 102.0042 -19.9304 -139.0395 -41.0685 -165.6738 79.6168 77.2286 -47.3768 -162.0861 -162.6903 72.7044 -42.005 -59.367 60.6596 -179.3202 -175.3336 -55.307 64.7133 64.1154 -175.858 -55.8377 9.4199 -115.5676 127.9971 176.9133 51.9257 -64.5095 -2.6361 173.8727 -169.3339 7.1749 177.3124 -2.4689 -17.5399 162.6789 -89.4449 30.7186 156.07 32.3385 152.502 -82.1466 151.5427 -88.2938 37.0576 -139.3206 -22.92 104.2613 104.0849 -139.5146 -12.3333 -11.7666 104.6339 -128.1848 -43.4061 -164.8802 74.3549 80.8415 -40.6325 -161.3974 -168.2056 70.3203 -50.4446 137.1667 -45.8158 10.7361 -172.2463 -107.1907 69.8268 62.7392 -59.8657 -175.7625 -54.4764 -177.0814 67.0218 179.3359 56.731 -59.1658 156.3185 -71.0287 40.9912 38.5234 171.1762 -76.8039 -89.0196 43.6332 155.6531 -59.8341 62.1232 -175.7439 173.3386 -64.7041 57.4288 57.344 179.3013 -58.5657 -75.3797 43.6366 163.6575 53.9168 172.933 -67.0461 170.1741 -70.8097 49.2112 68.2291 -169.2782 -52.8424 -56.4879 66.0048 -177.5594 -174.8295 -52.3368 64.099 -119.7045 58.0064 0.2159 177.9269 117.9025 -64.3866 36.9498 156.3937 -80.1601 159.5741 -80.982 42.4643 -82.2108 37.2331 160.6793 48.8911 -128.8423 170.037 -7.6965 -70.5223 111.7443 -5.6491 177.5385 177.0689 0.2566 -177.0137 2.1251 -0.2348 178.904 -1.9449 -179.3451 175.6429 -1.7574 129.357 6.0914 -110.0321 5.432 -117.8336 126.0429 -115.2143 121.52 5.3965 -176.4203 3.0991 -0.259 179.2604 152.0628 -28.1414 -82.5164 97.2794 30.8689 -149.3353 -66.2272 59.2996 177.4792 111.2393 -123.234 -5.0543 0.2281 179.8822 -178.9225 0.7316 0.2505 -179.9963 -179.2859 0.4674 -0.2403 -179.9938 -179.8947 0.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 19428 LenP2D= 62371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00245 0.00541 0.00719 0.00928 0.01131 0.01241 0.01309 0.01456 0.01592 0.01648 0.01729 0.01967 0.02064 0.02098 0.02118 0.02122 0.02191 0.02192 0.02197 0.02331 0.02451 0.02558 0.02683 0.02887 0.03287 0.03596 0.03786 0.03967 0.04024 0.04252 0.04321 0.04445 0.04557 0.04684 0.04827 0.04891 0.05075 0.05172 0.05314 0.05388 0.05474 0.05709 0.05740 0.05757 0.05842 0.05915 0.05998 0.06194 0.06381 0.06532 0.06816 0.06990 0.07153 0.07182 0.07461 0.07735 0.07813 0.08530 0.08831 0.08870 0.09241 0.09607 0.09920 0.10017 0.10179 0.11000 0.11847 0.12156 0.12205 0.12645 0.14059 0.15350 0.15787 0.15979 0.16000 0.16002 0.16005 0.16007 0.16015 0.16051 0.16541 0.16798 0.18828 0.20025 0.20561 0.21971 0.22505 0.22686 0.23212 0.23459 0.24073 0.24448 0.24849 0.25042 0.25517 0.26193 0.26665 0.26936 0.27643 0.28024 0.28147 0.28654 0.29256 0.29523 0.29869 0.30177 0.30724 0.32114 0.32702 0.33344 0.33862 0.33892 0.33907 0.33925 0.33935 0.33951 0.33968 0.33995 0.34053 0.34099 0.34134 0.34162 0.34184 0.34233 0.34321 0.34331 0.34357 0.34376 0.34480 0.35174 0.35219 0.35289 0.35459 0.35637 0.36779 0.39249 0.40095 0.42297 0.42910 0.44688 0.45360 0.46088 0.46975 0.48360 0.54792 0.88064 RFO step: Lambda=-9.85635459D-08. 1 2 0.00063072 0.00000039 0.00000083 0.00000078 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 R53 R54 R55 R56 R57 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.79588 2.79151 2.38444 3.01020 2.93583 2.93854 2.87373 2.82431 2.69344 2.65476 2.94845 2.97571 2.95206 2.88853 2.89807 2.08609 2.92706 2.09189 2.93289 2.93465 2.09905 2.93154 2.90099 2.09618 2.08920 2.08800 2.89337 2.08272 2.08842 2.08106 2.08302 2.85381 2.08473 2.08828 2.68225 2.65740 2.57101 2.94817 2.09878 2.66709 2.08156 2.08036 2.08169 2.90212 2.09344 2.08024 2.86655 2.07621 2.67722 2.07422 2.10115 2.08043 2.67399 2.06207 2.67664 2.06801 2.06910 2.00999 1.84304 1.94057 1.91671 1.93095 1.93020 1.90209 1.92208 2.08221 2.20604 1.99606 1.78050 2.00202 1.94612 1.79401 1.95140 1.84467 1.92307 1.82926 2.02146 1.89664 1.93696 1.83074 1.84646 1.91570 2.05232 1.92874 1.88495 1.96913 1.86259 1.86960 2.07321 1.83840 1.83701 1.85295 2.01005 1.88568 1.90484 1.91060 1.89790 1.90116 1.93757 1.88292 1.95972 1.92826 1.85254 1.81650 1.95273 1.91933 1.95191 1.94943 1.87494 1.82845 1.89820 1.86593 2.00982 1.94456 1.90948 1.93666 1.86463 1.84537 1.95963 1.95998 1.89147 1.92134 2.25855 2.09993 2.01947 2.15879 2.10481 1.97580 1.81852 1.89505 1.93692 1.90320 1.93313 1.91725 2.24359 2.12224 1.90649 1.90750 1.90881 1.91282 1.91330 1.91485 2.04287 1.85700 1.94738 1.89146 1.85787 1.85896 2.13544 2.14209 2.00561 2.14525 2.08890 2.04778 2.07516 2.12145 2.08656 1.93529 1.92154 1.83332 1.94603 1.93433 1.88964 2.05028 2.10252 2.13035 2.09737 2.09386 2.09193 2.12130 2.07689 2.08500 -1.21889 2.95809 0.89717 1.53562 -0.62628 -2.65707 -0.11616 -2.31220 1.88609 1.97897 -0.21707 -2.30197 -2.19765 1.88950 -0.19540 -0.33997 -2.49759 1.72552 -2.44141 1.68416 -0.37592 1.73256 -0.42505 -2.48513 -0.78363 -2.92497 1.34583 1.25856 -0.88278 -2.89516 -2.89880 1.24305 -0.76933 -0.96264 1.13000 -3.05666 -2.98988 -0.89724 1.19929 1.16702 -3.02352 -0.92700 0.21824 -1.96304 2.29056 2.98442 0.80314 -1.22643 -0.08350 3.04237 -2.81660 0.30927 -3.01580 0.13548 -0.31614 2.83514 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-0.00004 -0.00018 -0.00015 -0.00012 -0.00026 -0.00023 -0.00033 -0.00012 -0.00038 -0.00030 -0.00009 -0.00035 -0.00022 -0.00001 -0.00027 0.00035 0.00022 0.00015 0.00021 0.00008 0.00001 0.00035 0.00023 0.00015 -0.00095 -0.00082 -0.00089 -0.00075 -0.00062 -0.00068 -0.00078 -0.00065 -0.00072 -0.00020 -0.00015 0.00001 -0.00007 -0.00002 0.00014 -0.00009 -0.00004 0.00012 0.00014 0.00018 0.00010 0.00014 0.00021 0.00025 0.00019 0.00016 0.00033 -0.00013 -0.00017 0.00000 0.00009 0.00006 0.00023 0.00003 0.00000 0.00025 0.00021 0.00012 0.00008 0.00000 0.00004 0.00004 0.00008 -0.00003 0.00008 -0.00009 0.00002 0.00047 0.00058 0.00051 0.00062 0.00150 0.00169 0.00181 0.00124 0.00143 0.00155 0.00158 0.00177 0.00189 0.00000 0.00010 -0.00006 0.00005 -0.00101 -0.00089 -0.00132 -0.00120 -0.00133 -0.00121 -0.00110 -0.00149 -0.00135 -0.00120 -0.00159 -0.00146 0.00007 0.00008 -0.00003 -0.00003 0.00004 0.00000 -0.00006 -0.00010 -0.00005 -0.00001 -0.00005 -0.00001 2.79572 2.79161 2.38456 3.01019 2.93600 2.93845 2.87368 2.82419 2.69314 2.65467 2.94852 2.97578 2.95213 2.88846 2.89808 2.08612 2.92707 2.09193 2.93302 2.93487 2.09903 2.93155 2.90095 2.09619 2.08918 2.08801 2.89325 2.08274 2.08837 2.08104 2.08301 2.85383 2.08473 2.08828 2.68236 2.65734 2.57099 2.94822 2.09878 2.66714 2.08156 2.08036 2.08169 2.90190 2.09350 2.08023 2.86662 2.07617 2.67724 2.07422 2.10115 2.08038 2.67395 2.06208 2.67659 2.06800 2.06911 2.00990 1.84298 1.94047 1.91668 1.93103 1.93020 1.90222 1.92218 2.08205 2.20636 1.99599 1.78055 2.00198 1.94608 1.79403 1.95149 1.84466 1.92308 1.82915 2.02153 1.89666 1.93696 1.83069 1.84643 1.91582 2.05241 1.92864 1.88493 1.96924 1.86252 1.86954 2.07334 1.83842 1.83683 1.85302 2.00994 1.88568 1.90475 1.91074 1.89790 1.90122 1.93752 1.88273 1.95983 1.92824 1.85262 1.81641 1.95254 1.91935 1.95184 1.94969 1.87501 1.82848 1.89807 1.86585 2.00999 1.94443 1.90958 1.93675 1.86476 1.84534 1.95961 1.95981 1.89148 1.92125 2.25868 2.09989 2.01945 2.15875 2.10486 1.97604 1.81855 1.89504 1.93682 1.90289 1.93329 1.91729 2.24351 2.12229 1.90651 1.90753 1.90879 1.91280 1.91328 1.91485 2.04285 1.85678 1.94755 1.89146 1.85801 1.85890 2.13543 2.14223 2.00548 2.14491 2.08911 2.04791 2.07516 2.12148 2.08653 1.93520 1.92145 1.83349 1.94572 1.93449 1.88981 2.05021 2.10233 2.13060 2.09740 2.09384 2.09192 2.12133 2.07686 2.08498 -1.21804 2.95890 0.89779 1.53595 -0.62544 -2.65650 -0.11596 -2.31208 1.88626 1.97916 -0.21696 -2.30180 -2.19738 1.88968 -0.19516 -0.34023 -2.49801 1.72509 -2.44155 1.68386 -0.37623 1.73221 -0.42557 -2.48565 -0.78374 -2.92519 1.34555 1.25834 -0.88311 -2.89555 -2.89888 1.24285 -0.76959 -0.96345 1.12921 -3.05744 -2.99057 -0.89791 1.19862 1.16615 -3.02438 -0.92784 0.21816 -1.96318 2.29040 2.98509 0.80374 -1.22586 -0.08345 3.04237 -2.81722 0.30860 -3.01575 0.13541 -0.31531 2.83586 -1.58976 0.54450 2.73818 0.51364 2.64790 -1.44160 2.62673 -1.52220 0.67148 -2.43770 -0.39257 1.78192 1.83677 -2.40128 -0.22680 -0.25641 1.78871 -2.31998 -0.73676 -2.84712 1.35397 1.40110 -0.70926 -2.79136 -2.88449 1.28833 -0.79376 2.39781 -0.83328 0.22045 -3.01064 -1.86900 1.18311 1.12340 -1.04333 -3.06626 -0.96872 -3.13546 1.12481 3.14146 0.97472 -1.04820 2.71040 -1.26501 0.69527 0.67377 2.98155 -1.34136 -1.52235 0.78543 2.74571 -1.05925 1.05054 -3.10755 3.02525 -1.14814 0.97695 0.97446 3.08425 -1.07385 -1.25896 0.77883 2.91283 0.98991 3.02769 -1.12148 3.04154 -1.20386 0.93015 1.20073 -2.92897 -0.86440 -0.97557 1.17792 -3.04070 -3.05094 -0.89745 1.16711 -2.14283 1.01549 -0.06148 3.09684 2.02187 -1.10300 0.67366 2.75782 -1.33757 2.78448 -1.41454 0.77326 -1.39641 0.68776 2.87555 0.95885 -2.19891 3.04440 -0.11336 -1.10221 2.02321 -0.09556 3.06052 3.12611 -0.00100 -3.05399 0.08247 -0.00979 3.12668 -0.07404 3.12296 3.08506 -0.00112 2.27184 0.15536 -1.86529 0.13953 -1.97695 2.28559 -1.97670 2.19001 0.16935 -3.11450 0.01818 0.00968 -3.14083 2.50958 -0.64162 -1.67538 1.45660 0.31819 -2.83302 -1.06877 1.07867 -3.09803 2.01863 -2.11711 -0.01062 0.01168 -3.13736 -3.12489 0.00926 -0.00772 3.13730 -3.14025 0.00477 -0.00288 3.13527 -3.13704 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.005575 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 16 23 20 6 12 13 18 7 17 20 6 7 11 14 10 27 8 28 9 16 29 10 15 30 31 32 12 33 34 35 36 15 37 38 17 22 21 19 39 24 40 41 42 20 43 44 23 45 25 46 47 48 26 49 26 50 51 1.4795 1.4772 1.2618 1.5929 1.5536 1.555 1.5207 1.4946 1.4253 1.4048 1.5603 1.5747 1.5622 1.5285 1.5336 1.1039 1.5489 1.107 1.552 1.5529 1.1108 1.5513 1.5351 1.1093 1.1056 1.1049 1.5311 1.1021 1.1051 1.1012 1.1023 1.5102 1.1032 1.1051 1.4194 1.4062 1.3605 1.5601 1.1106 1.4114 1.1015 1.1009 1.1016 1.5357 1.1078 1.1008 1.5169 1.0987 1.4167 1.0976 1.1119 1.1009 1.415 1.0912 1.4164 1.0943 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 16 6 6 6 12 12 13 7 7 17 6 6 6 7 7 11 3 3 3 5 5 10 4 4 4 5 5 8 7 7 7 9 9 16 8 8 8 10 10 15 6 6 6 9 9 31 5 5 5 12 12 33 3 3 3 11 11 35 3 3 3 15 15 37 5 5 17 9 9 13 1 1 1 8 8 19 4 4 14 3 3 3 40 40 41 16 16 16 20 20 43 2 2 4 15 15 23 14 14 25 1 1 1 21 21 47 17 17 26 22 22 26 24 24 25 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 12 13 18 13 18 18 17 20 20 7 11 14 11 14 14 5 10 27 10 27 27 5 8 28 8 28 28 9 16 29 16 29 29 10 15 30 15 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 17 22 22 13 21 21 8 19 39 19 39 39 14 24 24 40 41 42 41 42 42 20 43 44 43 44 44 4 19 19 23 45 45 25 46 46 21 47 48 47 48 48 26 49 49 26 50 50 25 51 51 115.1641 105.5987 111.1867 109.8197 110.6355 110.5925 108.9815 110.1272 119.3016 126.3965 114.3659 102.0153 114.7072 111.5043 102.7891 111.8072 105.6918 110.1835 104.809 115.8209 108.6694 110.9795 104.8939 105.7941 109.7616 117.5893 110.5087 107.9998 112.8226 106.7185 107.12 118.786 105.3327 105.253 106.1663 115.1673 108.0416 109.1395 109.4693 108.7416 108.9286 111.0144 107.8832 112.2836 110.4814 106.1424 104.0779 111.883 109.9694 111.8362 111.6943 107.4261 104.7623 108.7588 106.9099 115.1541 111.4153 109.4051 110.9625 106.8355 105.7318 112.2786 112.2988 108.3732 110.0848 129.4051 120.3174 115.707 123.6894 120.5966 113.2048 104.1936 108.5781 110.9771 109.0451 110.7604 109.8501 128.5485 121.5953 109.2337 109.2918 109.3665 109.5965 109.6242 109.7128 117.0476 106.3984 111.5768 108.3725 106.4484 106.5107 122.3519 122.7327 114.9129 122.9136 119.6853 117.3292 118.8981 121.5501 119.5511 110.8839 110.096 105.0413 111.4992 110.829 108.2682 117.4724 120.4657 122.0598 120.1706 119.9694 119.8587 121.5413 118.9969 119.4614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 23 23 23 16 16 16 12 12 12 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 12 12 12 18 18 18 6 6 6 12 12 12 13 13 13 17 17 17 20 20 20 7 7 20 20 7 7 17 17 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 11 11 3 3 3 5 5 5 27 27 27 4 4 4 5 5 5 28 28 28 7 7 7 16 16 16 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 10 10 30 30 5 5 5 33 33 33 34 34 34 3 3 37 37 38 38 5 5 22 22 5 5 17 17 9 9 13 13 1 1 1 8 8 8 39 39 39 4 4 14 14 16 16 43 43 44 44 15 15 15 45 45 45 14 14 46 46 17 17 49 49 22 22 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 17 17 17 17 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 22 22 22 22 21 21 21 21 19 19 19 19 19 19 19 19 19 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 8 19 39 21 47 48 5 10 27 5 10 27 5 10 27 11 35 36 11 35 36 11 35 36 15 37 38 15 37 38 15 37 38 40 41 42 40 41 42 40 41 42 5 8 28 5 8 28 14 24 14 24 2 19 2 19 3 10 27 3 10 27 3 10 27 4 8 28 4 8 28 4 8 28 12 33 34 12 33 34 12 33 34 17 22 17 22 17 22 9 31 32 9 31 32 9 31 32 9 16 29 9 16 29 9 16 29 10 15 30 10 15 30 10 15 30 1 19 39 1 19 39 1 19 39 6 31 32 6 31 32 6 31 32 13 21 13 21 13 21 3 35 36 3 35 36 3 35 36 9 21 9 21 9 21 4 24 4 24 25 46 25 46 23 45 23 45 20 43 44 20 43 44 20 43 44 26 49 26 49 2 4 2 4 2 4 1 47 48 1 47 48 26 50 26 50 25 51 25 51 24 51 24 -69.8373 169.4858 51.404 87.9848 -35.8832 -152.239 -6.6556 -132.4793 108.0651 113.3864 -12.4373 -131.8929 -125.9161 108.2602 -11.1955 -19.4788 -143.1012 98.8651 -139.8823 96.4952 -21.5385 99.2686 -24.3538 -142.3875 -44.8989 -167.5886 77.1106 72.1099 -50.5797 -165.8806 -166.0887 71.2216 -44.0792 -55.1553 64.7442 -175.1337 -171.3073 -51.4078 68.7142 66.8653 -173.2352 -53.1131 12.5041 -112.4741 131.2396 170.995 46.0168 -70.2695 -4.784 174.3151 -161.3792 17.7199 -172.7924 7.7626 -18.1133 162.4417 -91.0848 31.196 156.881 29.4341 151.7149 -82.6001 150.4987 -87.2205 38.4645 -139.6782 -22.5001 102.0911 105.23 -137.5919 -13.0007 -14.6953 102.4828 -132.926 -42.2094 -163.1381 77.566 80.2851 -40.6435 -159.9395 -165.2643 73.8071 -45.4889 137.3928 -47.7313 12.6335 -172.4906 -107.082 67.7938 64.3657 -59.7711 -175.6779 -55.5014 -179.6381 64.455 179.999 55.8623 -60.0445 155.3134 -72.4726 39.8579 38.6215 170.8355 -76.834 -87.2116 45.0024 157.3329 -60.7103 60.1791 -178.0581 173.3221 -65.7885 55.9743 55.8122 176.7016 -61.5356 -72.0785 44.6705 166.9438 56.7606 173.5096 -64.2171 174.3123 -68.9387 53.3346 68.8082 -167.8088 -49.5271 -55.8921 67.4909 -174.2274 -174.8008 -51.4178 66.8639 -122.7834 58.1728 -3.5284 177.4277 115.8325 -63.2113 38.5868 158.0026 -76.6559 159.5468 -81.0374 44.3041 -80.0137 39.4021 164.7436 54.9362 -125.9881 174.417 -6.5073 -63.1589 115.9168 -5.4748 175.3524 179.1106 -0.0623 -174.9793 4.7209 -0.5556 179.1445 -4.2692 178.8995 176.7317 -0.0996 130.0808 8.8047 -106.9772 7.9235 -113.3525 130.8655 -113.3471 125.3769 9.5949 -178.4474 1.0359 0.5578 -179.9589 143.8464 -36.711 -95.9163 83.5263 18.3068 -162.2506 -61.1733 61.8883 -177.4266 115.7281 -121.2103 -0.5253 0.6651 -179.7618 -179.0412 0.5319 -0.4449 179.7539 -179.9194 0.2793 -0.1622 179.6381 -179.7358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 0 324.24759999999975 AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3144998 0.2362401 0.1533400 -10.10147 -10.09811 -10.09646 -10.09331 -10.06839 -10.06788 -10.06760 -10.05617 -10.05081 -10.04879 -10.04709 -10.04664 -10.04381 -10.03367 -10.03138 -10.01986 -10.00923 -9.99832 -9.99714 -9.99620 -9.99355 -1.08136 -1.07470 -1.06530 -1.00701 -0.92100 -0.91435 -0.88980 -0.86913 -0.85106 -0.82731 -0.82375 -0.80354 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0.18255 0.18340 0.18824 0.19434 0.20202 0.20233 0.20909 0.21148 0.21572 0.21886 0.22480 0.22842 0.23905 0.24419 0.24669 0.25516 0.25939 0.26404 0.27223 0.27326 0.28532 0.28766 0.29238 0.29377 0.30339 0.30653 0.30947 0.31109 0.31500 0.32220 0.32764 0.33480 0.34417 0.35505 0.35828 0.36672 0.37574 0.38210 0.39195 0.39528 0.40318 0.41737 0.42020 0.42963 0.43805 0.44689 0.44812 0.45081 0.45524 0.46944 0.47487 0.48675 0.50237 0.50740 0.52313 0.52961 0.54118 0.54589 0.55610 0.57863 0.59114 0.60177 0.61373 0.63016 0.63386 0.64153 0.66433 0.67342 0.68759 0.70861 0.71610 0.71994 0.73620 0.73819 0.74249 0.74899 0.75927 0.76806 0.77279 0.80393 0.81800 0.83355 0.84089 0.84517 0.85469 0.87065 0.87914 0.88574 0.89198 0.90287 0.91135 0.92316 0.92921 0.94332 0.95476 0.96015 0.97359 0.97902 0.98164 0.99412 1.00514 1.01843 1.01976 1.02924 1.04061 1.04878 1.06361 1.07748 1.08623 1.10338 1.10675 1.12852 1.13168 1.15007 1.15758 1.20627 1.21222 1.21812 1.25260 1.27049 1.30853 1.32796 1.35071 1.36796 1.37948 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-0.00121 -0.00124 -0.00384 0.00778 -0.00542 0.00306 -0.00274 -0.00878 0.00386 -0.01550 -0.00264 0.00227 -0.00115 -0.01367 0.00950 0.01703 -0.00260 -0.00495 0.00767 -0.01620 0.03301 0.02992 0.01022 0.05029 -0.01320 -0.00956 -0.00447 -0.01492 -0.01258 0.00192 0.01937 0.06388 -0.02124 0.08860 -0.04015 -0.04393 0.00226 -0.01436 0.03732 0.02059 -0.10671 0.04188 0.03348 -0.10068 0.00749 0.00389 -0.00047 -0.00323 -0.00198 0.00433 0.00279 -0.00620 0.00440 0.00317 0.00535 -0.01811 0.01017 -0.03525 -0.01420 -0.00340 -0.02268 0.05418 -0.04111 -0.01484 0.02914 -0.00436 -0.12262 -0.01933 -0.00642 0.06193 0.07298 -0.07794 -0.20502 -0.11839 -0.37785 0.05501 0.30322 0.14672 -0.06385 0.05577 -0.11732 0.01292 -0.20629 -0.34561 -0.27035 -0.05160 0.37220 0.38572 -0.02728 -0.08378 -0.08615 0.10287 0.38106 -0.30965 0.21798 0.15667 0.03815 0.31565 0.24764 -0.12881 -0.35949 0.50656 0.02225 0.15858 0.10368 0.00763 -0.57039 -0.02408 0.21536 0.12494 0.06839 -0.57070 -0.05666 0.00673 0.23007 -0.32336 0.19782 -0.40161 -0.40885 0.55633 0.34888 0.16241 0.54759 -0.22775 -0.12818 0.31365 0.45788 -0.26114 0.27184 0.29458 -0.14964 1.04633 -0.39697 -1.84271 0.82991 0.22905 -0.61806 0.73078 -0.15963 0.23324 -0.39886 -0.13901 1.06887 0.85762 0.12650 0.17644 -0.39074 0.17118 -0.03992 0.44087 0.39419 -0.09606 -0.25132 -0.18445 0.05095 -0.28857 -1.04708 -0.57644 -0.66289 0.34613 0.40112 -0.01907 1.07487 1.91990 0.09718 -0.42794 0.78435 -0.85659 -2.73652 0.40144 0.33871 0.38748 -0.19849 -0.24944 -0.12889 -1.01655 0.62599 -0.15600 -0.00787 -0.08983 0.07967 -0.23149 -0.03272 0.08679 0.06651 0.03784 -0.07433 0.02681 -0.32162 0.05748 0.16701 0.05821 0.30754 -0.15436 0.05855 0.33101 0.31597 0.27741 0.39587 -0.65981 0.58339 -0.65572 0.17549 1.26612 0.59481 -0.17947 -0.13889 0.10320 0.76652 0.76845 0.56391 0.80162 -0.04750 0.40203 0.11756 0.50271 -0.34351 -0.20432 0.01906 -1.72084 0.23742 -1.32036 -1.19612 -0.11120 1.49595 -2.13305 0.17386 1.01773 -0.83256 0.53047 -0.17774 0.32362 -0.68329 0.15963 -0.42312 -1.97845 -1.79049 -0.20871 0.19474 0.34988 0.55876 -0.02066 -0.06620 0.02239 -0.00294 0.03515 0.02604 -0.01248 0.02117 -0.07120 0.03040 -0.08929 0.02919 -0.01124 -0.00605 0.01577 -0.04206 -0.01578 -0.00295 0.03243 -0.00403 0.01589 -0.09074 0.00641 0.00285 -0.07229 0.00690 0.02073 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -9.0105 -10.2692 -0.8731 13.6897 -117.2361 -118.7076 -139.4285 1.0515 -2.9960 -8.3206 7.8880 6.4165 -14.3045 1.0515 -2.9960 -8.3206 -5.4630 -109.9100 6.5821 -76.2983 -50.1327 -9.8748 -16.3148 -4.2521 -9.9093 12.2695 -4326.9979 -3345.8625 -731.0777 -122.8832 -140.4618 -24.3005 -63.6931 26.3193 -8.7578 -1362.2555 -994.0814 -696.3440 -9.6500 -19.0892 23.9059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118989 0.2308488 0.1506944 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= 303 303 303 304 304 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 19374 LenP2D= 62070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.14D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 304 304 304 304 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.15172193546 -1110.58218344833 0.569538487132 -1111.13783764939 -0.555654201056 -1111.49064072184 -0.352803072455 -1111.53915636687 -0.048515645027 -1111.57034220921 -0.031185842341 -1111.57273842849 -0.002396219281 -1111.57324999771 -0.000511569223 -1111.57330409979 -0.000054102071 -1111.57330845695 -0.000004357167 -1111.57361038554 -0.000301928583 -1111.57361989946 -0.000009513923 -1111.57361592243 0.000003977026 -1111.57362048739 -0.000004564959 -1111.57362061589 -0.000000128500 -1111.57362061938 -0.000000003492 -1111.57362061972 -0.000000000337 -1111.57362061971 0.000000000015 -1111.57362061975 -0.000000000044 -1111.57362062 19 1.107434313960e+03 -7.717932382606e+03 2.921465622149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -3.54500444e+00 -4.04022881e+00 -3.43504419e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007483655 0.012802692 0.022043867 0.043024638 0.014359088 0.000582444 -0.003634777 -0.007654917 0.001174246 0.013178776 -0.006711331 0.007312743 0.012824460 0.005817086 0.004119961 -0.004483984 0.009397615 -0.005376244 -0.010882129 0.009198603 -0.001651554 -0.003685659 0.003127614 -0.003354404 0.001839950 -0.001974592 -0.004543086 -0.004078582 -0.002092823 -0.002557548 -0.002180976 -0.004850930 0.009727085 -0.003121859 0.001006564 0.005816547 -0.004911130 0.000142429 -0.004181847 -0.003979250 -0.008490308 -0.008233143 0.011100721 -0.010593759 0.004474707 0.014163861 0.001088026 0.001198428 -0.003044545 0.003046548 -0.000646120 0.000350121 0.008438235 -0.000191437 0.000173822 -0.001187698 -0.008388290 -0.041784483 -0.002326751 -0.003251416 -0.013517804 -0.005642553 0.002021663 -0.004258787 -0.005892201 0.000626758 -0.024969883 0.000821050 0.003107607 0.016311705 0.012691205 0.000413633 0.012115231 -0.009179290 -0.003065935 0.005824790 -0.003052719 -0.002079318 0.003533565 -0.004180420 0.002298844 -0.008300623 -0.000338708 0.002990885 0.005075278 -0.000935275 -0.001696993 -0.002459860 0.005322682 -0.005045476 -0.002887114 -0.004483026 -0.003369436 0.005023437 0.000326152 -0.000909666 0.002158959 0.003230046 0.001863331 0.005990280 -0.002537391 -0.001969295 -0.003761540 -0.003282398 0.001594363 -0.004090800 0.003911458 -0.001255441 -0.002322891 0.000605138 0.003472252 0.000234662 -0.006359732 -0.004105664 -0.001984983 0.001555042 -0.009751308 -0.000709270 -0.003202065 -0.004065149 0.002749791 -0.003236961 0.001257784 -0.003540362 -0.003258016 0.001556109 -0.007265889 0.000197936 0.003648031 0.004380626 0.003636959 0.002270518 -0.005128281 -0.002582493 0.005553458 -0.002640251 -0.008088271 -0.001329315 0.001315668 0.001837209 -0.010674949 -0.001788878 0.005378432 0.002350692 -0.001896976 0.006983772 0.002179547 0.003528602 -0.004165810 -0.001310620 0.004928966 0.001378857 -0.000651848 0.043024638 0.007789344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.59154771901 -1111.59156977673 -0.000022057719 -1111.59156920833 0.000000568405 -1111.59157001776 -0.000000809432 -1111.59157007488 -0.000000057119 -1111.59157009467 -0.000000019795 -1111.59157009552 -0.000000000843 -1111.59157009551 0.000000000001 -1111.59157009564 -0.000000000126 -1111.59157010 9 1.106042902974e+03 -7.669527279002e+03 2.898258989354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.879545 -18.831454 -14.267741 -14.146369 -10.106701 -10.103718 -10.100114 -10.097428 -10.095814 -10.072947 -10.071441 -10.069634 -10.063801 -10.057456 -10.054947 -10.051166 -10.050154 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0.734326 0.744178 0.757288 0.769223 0.771164 0.799709 0.816973 0.825638 0.836777 0.838671 0.850531 0.866753 0.874732 0.882618 0.889227 0.896476 0.899686 0.918006 0.923825 0.938997 0.951614 0.955704 0.960043 0.969321 0.979420 0.988965 1.001099 1.012675 1.016133 1.029701 1.033007 1.046847 1.058475 1.070008 1.078838 1.095437 1.100236 1.116715 1.131959 1.142321 1.157362 1.196517 1.215196 1.221765 1.244107 1.271005 1.301062 1.319752 1.332022 1.368090 1.379644 1.402586 1.490445 1.524623 1.571390 1.613814 1.698168 22.220062 22.281643 22.355740 22.371282 22.419360 22.422452 22.435663 22.450671 22.477236 22.490766 22.494258 22.525597 22.530910 22.553397 22.560924 22.569986 22.587882 22.596433 22.604767 22.609848 22.646533 22.695154 31.342911 31.452395 41.442311 41.474970 29.117332 29.116889 22.049236 22.043919 15.957255 15.956121 15.956865 15.955421 15.956628 15.959336 15.956404 15.956307 15.958102 15.954454 15.956941 15.953564 15.955527 15.955152 15.954362 15.955463 15.952114 15.954550 15.954401 15.955445 15.956032 15.954052 1.709115 2.308171 2.454141 2.014305 1.483489 1.497088 1.496952 1.460954 1.523191 1.530287 1.557312 1.583242 1.593535 1.655463 1.622437 1.503605 1.515014 1.482902 1.540077 1.434238 1.534073 1.374904 1.449133 1.301599 1.260505 1.357202 1.287831 1.131948 1.341227 1.150814 1.226149 1.264723 1.279844 1.320096 1.180050 1.203677 1.226537 1.338275 1.461045 1.208406 1.410016 1.303080 1.305996 1.312275 1.363790 1.332934 1.425416 1.367714 1.636082 1.413505 1.374464 1.459382 1.282175 1.384294 1.598373 1.508155 1.501249 1.456920 1.459825 1.467834 1.889832 1.550109 1.471534 1.193376 2.243815 2.373795 1.720084 1.565273 1.774320 1.446472 1.810367 1.885229 1.558854 1.866668 1.415443 1.642838 1.294909 1.529739 1.280663 1.291621 1.553099 1.319196 1.265377 1.652363 1.497059 1.279780 1.579076 1.449581 1.570097 1.456119 1.407478 1.424201 1.536036 1.506661 1.405199 1.392028 1.319077 1.316277 1.533858 1.518941 1.499964 1.435863 1.550660 1.393818 1.470020 1.591834 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2.919202 2.952901 2.955743 2.846411 2.752297 2.892080 2.877057 2.888538 2.905876 2.907020 2.874628 2.779378 2.914758 2.905144 2.848593 2.802310 2.779881 2.794716 2.832039 2.724883 2.860332 2.905902 2.842780 3.043977 2.881912 3.100240 2.878867 2.935838 2.890522 3.127000 3.082332 3.174332 3.300798 3.279098 3.226248 3.275479 3.206488 3.951416 4.143658 5.135924 5.176633 57.410122 57.409774 57.406699 57.396486 57.405371 57.406263 57.402165 57.404607 57.405837 57.403701 57.406449 57.394422 57.402913 57.396380 57.401394 57.390652 57.399999 57.404153 57.385873 57.397071 57.398301 57.385844 80.069021 80.072160 105.843843 105.843816 1.106042902974D+03 PT11050S Wed Sep 6 00:24:58 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85937 0.94345 0.89770 0.96445 1.32454 1.15649 0.13099 0.47020 0.34590 1.13247 0.85919 0.97332 0.85121 1.15035 1.22954 1.01827 0.26638 0.35144 0.36090 1.15952 0.83068 0.82980 0.81017 0.99399 0.98637 0.99129 0.17241 0.14867 0.18425 1.15913 0.83094 0.81963 0.72403 0.95562 0.98604 1.17331 0.10226 0.05459 0.41360 1.17425 0.81369 0.71646 0.60436 0.89773 0.87017 0.85851 -0.03898 -0.11104 -0.07653 1.17443 0.81379 0.73199 0.66358 0.77639 0.93661 0.85490 0.04831 0.19000 0.03552 1.17429 0.81382 0.72099 0.69802 0.82173 0.85120 0.94482 0.05553 0.00481 0.20152 1.17426 0.81391 0.71962 0.60614 0.88297 0.87752 0.88617 0.13220 -0.00633 0.06260 1.17422 0.81397 0.71563 0.66689 0.87486 0.87771 0.90966 0.06812 0.06741 0.13092 1.17420 0.81409 0.71940 0.68308 0.92583 0.88552 0.88548 0.23728 0.10314 0.11674 1.17423 0.81402 0.72420 0.66889 0.85987 0.93559 0.90127 0.06365 0.25363 0.16957 1.17433 0.81405 0.73700 0.64602 0.92627 0.97107 0.73726 0.10115 0.26529 0.04632 1.17433 0.81396 0.73245 0.74726 0.76219 0.91227 0.96478 0.08189 0.15306 0.31368 1.17424 0.81372 0.74535 0.40075 0.87315 0.93347 0.83854 -0.12204 -0.10883 0.21690 1.17433 0.81391 0.75135 0.33366 0.88041 0.88385 0.84165 0.00743 -0.20038 -0.07774 1.17442 0.81389 0.74000 0.59873 0.79876 0.90210 0.85757 0.03011 0.07445 0.14174 1.17430 0.81375 0.76495 0.29171 0.91944 0.87849 0.81902 -0.08079 0.01092 0.17874 1.17430 0.81409 0.74226 0.71306 0.98276 0.70933 0.98429 0.20371 0.04458 0.22654 1.17419 0.81408 0.72350 0.67027 0.85918 0.91699 0.93446 0.08477 0.18006 0.22648 1.17444 0.81405 0.78672 0.25044 0.91768 0.85215 0.75170 0.06006 0.14058 0.15438 1.17440 0.81391 0.75464 0.57137 0.86538 0.91627 0.82798 0.20107 0.10467 0.22173 1.17430 0.81398 0.74960 0.53246 0.92902 0.93396 0.78788 0.08235 0.18513 0.23722 1.17426 0.81412 0.74494 0.62482 0.79847 0.90040 0.95472 0.04883 0.10368 0.19244 1.17429 0.81398 0.75139 0.54884 0.90559 0.97301 0.77593 0.04210 0.14629 0.21224 1.17436 0.81410 0.75377 0.52930 0.91896 0.93661 0.77346 0.04213 0.08359 0.22992 1.17440 0.81406 0.75767 0.54819 0.95181 0.91351 0.75003 0.13230 -0.04497 0.21860 0.51845 0.17189 0.51937 0.18318 0.51571 0.20396 0.51521 0.20311 0.51730 0.24604 0.51030 0.20580 0.51054 0.18782 0.51579 0.22406 0.51495 0.19904 0.51473 0.19060 0.51348 0.19411 0.51342 0.21249 0.52309 0.21638 0.51161 0.21381 0.51094 0.21850 0.51122 0.21913 0.50356 0.20848 0.50890 0.22153 0.51979 0.21780 0.52225 0.24657 0.51584 0.27065 0.51714 0.23447 0.50963 0.17505 0.51758 0.23490 0.51635 0.22848 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.225401 -0.193067 -0.107159 -0.219152 0.291382 -0.225545 -0.286731 -0.149046 -0.299408 -0.544759 -0.564919 -0.418754 -0.655866 0.234744 0.591540 -0.131768 0.229473 -0.594911 -0.583963 0.097798 -0.451419 -0.425909 -0.356679 -0.343662 -0.256194 -0.215608 0.309664 0.297449 0.280335 0.281677 0.236666 0.283901 0.301634 0.260149 0.286005 0.294664 0.292410 0.274096 0.260529 0.274573 0.270559 0.269657 0.287953 0.269568 0.262414 0.231184 0.213513 0.248386 0.315316 0.247517 0.255165 1.00000 -10.10372 -10.10011 -10.09743 -10.09581 -10.07295 -10.07144 -10.06963 -10.06380 -10.05746 -10.05495 -10.05117 -10.05015 -10.04726 -10.04115 -10.03805 -10.02520 -10.01538 -10.00616 -10.00213 -10.00183 -9.99879 -1.07328 -1.05269 -1.04629 -0.99228 -0.91432 -0.90504 -0.88196 -0.86328 -0.84540 -0.82188 -0.81671 -0.79899 -0.78068 -0.77294 -0.76685 -0.73500 -0.72127 -0.71174 -0.69135 -0.67880 -0.66445 -0.64496 -0.63968 -0.62447 -0.61706 -0.60103 -0.59737 -0.58359 -0.58182 -0.56574 -0.56250 -0.55959 -0.54769 -0.54410 -0.52744 -0.52435 -0.52092 -0.51488 -0.51298 -0.51045 -0.50427 -0.50266 -0.49064 -0.48835 -0.48420 -0.48131 -0.47534 -0.47217 -0.46154 -0.45840 -0.45515 -0.44728 -0.44242 -0.43618 -0.42876 -0.42076 -0.41583 -0.40813 -0.40603 -0.40222 -0.38432 -0.36432 -0.35399 -0.32704 -0.32370 -0.29845 -0.28964 -0.18586 -0.14861 -0.14613 -0.11356 -0.10638 -0.09912 -0.09171 -0.08035 -0.07354 -0.06117 -0.05453 -0.04735 -0.04171 -0.04119 -0.03584 -0.03361 -0.01986 -0.01458 -0.00956 -0.00445 -0.00329 -0.00054 0.00289 0.00306 0.00502 0.01561 0.01998 0.02448 0.02694 0.03270 0.03917 0.04186 0.04505 0.05023 0.05303 0.05874 0.06055 0.06683 0.07328 0.07604 0.08256 0.08564 0.08758 0.09017 0.09682 0.10252 0.10881 0.11440 0.12356 0.12409 0.12942 0.13591 0.14376 0.14866 0.15139 0.16015 0.16168 0.16288 0.16900 0.17348 0.17480 0.17798 0.18340 0.18974 0.19439 0.19800 0.20203 0.20432 0.20895 0.21381 0.22320 0.22635 0.23293 0.23848 0.24044 0.24653 0.25596 0.25697 0.26618 0.26940 0.27983 0.28185 0.28602 0.28810 0.29350 0.29753 0.30492 0.30623 0.31069 0.31251 0.32200 0.32678 0.33502 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85927 0.94976 0.91716 0.95144 1.31448 1.12958 0.17249 0.47972 0.35814 1.13253 0.85915 0.97546 0.86516 1.11660 1.24253 1.01469 0.26438 0.37606 0.36983 1.15955 0.83067 0.83054 0.81057 0.99027 0.98159 0.98850 0.17687 0.14989 0.19035 1.15922 0.83090 0.82079 0.75561 0.94300 0.97387 1.16338 0.11129 0.06264 0.41224 1.17432 0.81370 0.71491 0.62823 0.88372 0.86297 0.84674 -0.03966 -0.08423 -0.05946 1.17449 0.81378 0.73180 0.66821 0.76680 0.92962 0.85009 0.05471 0.18132 0.03609 1.17434 0.81384 0.72007 0.70146 0.81394 0.84577 0.93600 0.06076 0.01176 0.18731 1.17430 0.81393 0.71967 0.61399 0.87762 0.87121 0.88113 0.12754 -0.00193 0.06901 1.17427 0.81399 0.71502 0.67755 0.86638 0.87275 0.89880 0.05843 0.06579 0.12651 1.17423 0.81411 0.71906 0.69487 0.92228 0.88152 0.87883 0.23374 0.10878 0.11023 1.17427 0.81405 0.72325 0.68206 0.84980 0.93124 0.89260 0.06598 0.25194 0.16190 1.17438 0.81404 0.73745 0.65761 0.92275 0.96207 0.72936 0.10331 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0.75393 0.54078 0.90851 0.92924 0.76893 0.04243 0.08330 0.23384 1.17443 0.81409 0.75762 0.55953 0.94619 0.90406 0.74553 0.13079 -0.04559 0.22247 0.51645 0.18250 0.51472 0.19616 0.51221 0.21215 0.51000 0.21760 0.51343 0.25012 0.50715 0.21512 0.50758 0.19757 0.51179 0.23168 0.51173 0.20560 0.51136 0.20058 0.51092 0.20069 0.51051 0.21635 0.51603 0.22571 0.50838 0.21704 0.50785 0.22046 0.50799 0.22280 0.49860 0.22212 0.50633 0.21883 0.51389 0.23031 0.51628 0.25895 0.50878 0.27899 0.51283 0.23834 0.50443 0.18026 0.51350 0.24246 0.51265 0.23752 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264492 -0.216392 -0.108802 -0.232942 0.258759 -0.206918 -0.265261 -0.146484 -0.269492 -0.537651 -0.547067 -0.399523 -0.637944 0.239617 0.561115 -0.117737 0.215303 -0.608349 -0.570230 0.121713 -0.430096 -0.419114 -0.341259 -0.332819 -0.249477 -0.209114 0.301051 0.289119 0.275637 0.272400 0.236449 0.277726 0.294849 0.256530 0.282663 0.288059 0.288388 0.273137 0.258261 0.274582 0.271692 0.269215 0.279280 0.274839 0.255792 0.224761 0.212223 0.248829 0.315310 0.244035 0.249825 1.00000 -3.65702309e+00 -3.97900040e+00 -2.31725433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2952 -10.1136 -0.5890 13.7489 -115.8953 -118.4104 -140.1557 0.1969 -2.2685 -6.3847 8.9252 6.4100 -15.3353 0.1969 -2.2685 -6.3847 -11.6343 -108.2876 9.2184 -77.9101 -52.9567 -3.6582 -18.0476 -3.6647 -4.2424 16.6128 -4401.9417 -3359.2081 -745.3709 -143.6848 -117.7767 -26.6814 -31.6894 56.2042 0.1625 -1381.6997 -1016.4494 -705.1095 11.5927 4.4925 25.3296 0 -1111.5915701 5.923E-9 2.954E-5 6.6356849,4.7657116,-11.4013965,0.146367,-1.6866036,-4.7468607 C01 [X(C22H25N2O2)] -3.5039045 -3.9380995 -0.2305862 @ 0.000069145 0.000015519 0.000010123 0.000082399 0.000044051 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AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000170779 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H25N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 1 1 AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15762.inp" -scrdir="/scratch/" chk=000170779-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170779 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000398 0.000079 0.018316 0.003973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.559539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2553.6338122814 310 724 310 93 93 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 51 51 51 1.00e+00 60 F C22H25N2O2(1+) 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 0 324.24759999999975 AuxInfo=1/0/N:18,25,26,22,24,21,11,12,23,10,19,13,15,9,14,17,16,6,20,8,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,19.3,24.4,25.1/rA:51OO1N4NCCCCCCCCCC3C3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s3;s5;s9s13;s1s8;s4s14;s3;s16;s2s4s19;s15;s14;s1s21;s17;s22;s24s25;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s18;s18;s19;s19;s21;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118989 0.2308488 0.1506944 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= 21321 NPrTT= 108501 LenC2= 19374 LenP2D= 62070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.14D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 304 304 304 304 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.19324996115 -1110.56090951621 0.632340444943 -1111.13967017451 -0.578760658300 -1111.50771764790 -0.368047473393 -1111.55862543698 -0.050907789084 -1111.58839621448 -0.029770777498 -1111.59090583134 -0.002509616857 -1111.59147285602 -0.000567024681 -1111.59154998429 -0.000077128271 -1111.59155569154 -0.000005707253 -1111.59160601041 -0.000050318862 -1111.59161348684 -0.000007476437 -1111.59160565994 0.000007826901 -1111.59161554893 -0.000009888985 -1111.59161588671 -0.000000337782 -1111.59161589331 -0.000000006605 -1111.59161589408 -0.000000000768 -1111.59161589408 0.000000000001 -1111.59161589410 -0.000000000016 -1111.59161589 19 1.106042678388e+03 -7.669527145596e+03 2.898259039032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 820000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.77D+02 1.33D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.13D+02 1.56D+00. 153 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 4.47D-01 4.04D-02. 153 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.18D-04 7.68D-04. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.01D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.79D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.10D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.059 8.577 265.240 -12.741 -7.379 158.519 482.790 5.984 505.090 -40.031 -34.810 296.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13985.700S Wed Sep 6 01:23:35 2017 -18.87955 -18.83146 -14.26775 -14.14635 -10.10671 -10.10372 -10.10011 -10.09743 -10.09582 -10.07295 -10.07143 -10.06962 -10.06380 -10.05747 -10.05496 -10.05116 -10.05016 -10.04726 -10.04116 -10.03805 -10.02519 -10.01538 -10.00616 -10.00213 -10.00183 -9.99879 -1.07328 -1.05269 -1.04629 -0.99227 -0.91433 -0.90504 -0.88197 -0.86329 -0.84540 -0.82188 -0.81671 -0.79899 -0.78068 -0.77294 -0.76685 -0.73500 -0.72126 -0.71174 -0.69135 -0.67880 -0.66446 -0.64495 -0.63968 -0.62447 -0.61706 -0.60103 -0.59738 -0.58359 -0.58182 -0.56573 -0.56250 -0.55959 -0.54769 -0.54410 -0.52744 -0.52435 -0.52092 -0.51487 -0.51298 -0.51045 -0.50427 -0.50266 -0.49064 -0.48835 -0.48420 -0.48131 -0.47534 -0.47217 -0.46154 -0.45839 -0.45515 -0.44727 -0.44242 -0.43618 -0.42876 -0.42076 -0.41583 -0.40813 -0.40603 -0.40222 -0.38432 -0.36433 -0.35399 -0.32703 -0.32370 -0.29845 -0.28964 -0.18587 -0.14860 -0.14612 -0.11357 -0.10637 -0.09913 -0.09171 -0.08035 -0.07354 -0.06117 -0.05453 -0.04735 -0.04171 -0.04118 -0.03585 -0.03360 -0.01986 -0.01458 -0.00956 -0.00445 -0.00329 -0.00054 0.00289 0.00306 0.00502 0.01561 0.01997 0.02448 0.02694 0.03270 0.03917 0.04186 0.04505 0.05023 0.05303 0.05874 0.06055 0.06683 0.07327 0.07604 0.08256 0.08564 0.08758 0.09017 0.09682 0.10252 0.10881 0.11440 0.12355 0.12409 0.12942 0.13592 0.14378 0.14866 0.15139 0.16016 0.16168 0.16288 0.16901 0.17348 0.17480 0.17799 0.18340 0.18974 0.19440 0.19801 0.20203 0.20432 0.20896 0.21382 0.22320 0.22634 0.23291 0.23846 0.24045 0.24652 0.25594 0.25698 0.26618 0.26939 0.27982 0.28187 0.28603 0.28811 0.29351 0.29753 0.30494 0.30622 0.31069 0.31249 0.32199 0.32678 0.33502 0.34477 0.35147 0.35750 0.36698 0.36925 0.38626 0.38756 0.38934 0.40464 0.42001 0.42268 0.42496 0.43639 0.44066 0.44448 0.44515 0.46404 0.46643 0.47676 0.49055 0.50146 0.51965 0.52413 0.52483 0.54196 0.55185 0.57182 0.59628 0.59661 0.60573 0.62095 0.62336 0.63424 0.65869 0.66672 0.68177 0.70511 0.70804 0.71004 0.72949 0.73355 0.73432 0.74416 0.75725 0.76923 0.77115 0.79970 0.81697 0.82564 0.83678 0.83868 0.85052 0.86675 0.87475 0.88261 0.88922 0.89648 0.89969 0.91801 0.92382 0.93900 0.95162 0.95571 0.96005 0.96931 0.97942 0.98897 1.00111 1.01268 1.01615 1.02971 1.03300 1.04685 1.05847 1.07001 1.07884 1.09543 1.10024 1.11672 1.13197 1.14231 1.15735 1.19652 1.21519 1.22176 1.24412 1.27099 1.30107 1.31975 1.33202 1.36809 1.37965 1.40259 1.49044 1.52462 1.57137 1.61381 1.69817 22.22006 22.28164 22.35574 22.37128 22.41936 22.42245 22.43566 22.45067 22.47723 22.49077 22.49426 22.52560 22.53091 22.55339 22.56093 22.56998 22.58788 22.59644 22.60476 22.60985 22.64654 22.69516 31.34290 31.45241 41.44231 41.47497 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264493 -0.216378 -0.108885 -0.232851 0.258632 -0.207317 -0.265247 -0.146021 -0.270048 -0.537165 -0.547149 -0.399395 -0.637777 0.239621 0.561036 -0.117830 0.215191 -0.608311 -0.570223 0.121671 -0.430109 -0.419057 -0.341190 -0.332721 -0.249476 -0.209111 0.301101 0.289120 0.275588 0.272497 0.236382 0.277668 0.294865 0.256556 0.282658 0.288038 0.288379 0.273128 0.258256 0.274573 0.271700 0.269212 0.279294 0.274846 0.255806 0.224759 0.212220 0.248813 0.315283 0.244040 0.249823 1.00000 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.264493 -0.216378 -0.108885 -0.232851 0.258632 0.093783 0.023872 0.129567 0.002449 -0.023114 0.004273 0.171301 -0.076270 0.239621 0.561036 0.140426 0.215191 0.207174 -0.016083 0.121671 -0.174303 -0.194299 0.119844 -0.017438 -0.005436 0.040711 1.00000 3.65804680e+00 -3.78659296e+00 3.48407803e-01 2.85058614e+02 8.57747818e+00 2.65240094e+02 -1.27412999e+01 -7.37908979e+00 1.58519436e+02 -12.4317 -3.6561 -0.0005 -0.0004 -0.0002 6.1255 53.6626 73.9108 94.3683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.6171 73.9010 94.3639 103.6247 121.2232 152.5145 206.4962 215.2630 231.8692 236.7430 263.6114 269.6952 271.1502 297.7905 311.9410 313.6032 336.4270 357.0683 377.4673 395.8423 411.7096 419.8389 423.1752 450.9177 452.5064 484.1177 496.9625 515.0892 526.0013 544.3209 558.4485 568.7149 606.3458 614.6098 632.7498 648.1938 654.4774 676.7133 690.8805 724.8697 750.8543 760.8718 766.3433 769.3408 782.5629 812.7593 848.1826 862.4761 870.0555 882.2399 889.4255 897.7880 915.7352 931.3812 942.9057 951.9426 957.9202 976.2910 980.2420 991.2931 1001.0610 1003.3972 1012.8819 1020.1648 1028.2255 1031.0957 1038.7789 1065.9870 1078.0993 1090.0515 1091.9443 1097.0859 1110.3199 1119.8128 1130.5341 1140.1293 1157.9689 1170.0513 1177.4304 1187.0380 1196.9487 1203.9041 1215.6599 1219.6115 1234.0486 1236.4965 1238.7469 1248.8792 1265.3501 1271.9160 1290.9200 1291.5508 1296.9719 1298.3475 1309.5260 1316.2525 1324.1335 1330.0148 1332.5031 1342.7737 1350.8832 1353.6513 1359.6554 1362.0425 1371.1824 1385.2195 1397.9348 1435.0542 1441.4872 1452.7975 1453.6641 1456.6574 1468.9424 1470.5769 1473.6949 1475.8537 1478.4548 1485.6880 1594.1484 1604.5922 1618.6042 1677.8900 2953.7875 2960.6380 2970.5341 2979.5668 3003.3943 3004.5940 3008.7322 3015.8092 3016.6943 3019.4825 3039.1411 3044.4804 3065.9601 3086.7859 3091.0566 3093.4970 3102.2944 3111.4531 3112.5957 3115.3240 3130.3937 3136.1507 3151.3348 3171.9324 3201.8792 4.7110 4.0913 3.6580 4.3913 4.3318 4.1126 4.3380 2.9260 3.7566 4.3003 3.2382 2.5672 1.2686 3.0193 3.3129 3.4803 3.3546 3.6466 3.5000 3.2173 3.5453 3.7987 2.2779 3.4429 4.0799 4.1879 3.4227 3.4050 3.7550 4.0553 3.9044 3.5127 4.2022 3.7755 4.6808 3.9865 3.9736 4.4234 4.2736 4.1094 4.7000 3.3505 2.3630 1.4978 3.2106 3.0705 1.8831 3.1554 2.2895 1.4436 2.6167 3.1592 4.0228 2.5960 2.3989 1.3881 2.6740 2.1085 3.1609 3.5264 1.3282 3.2792 2.2725 2.5701 2.0795 2.2187 2.3488 2.3308 2.7452 2.6160 1.8954 2.3291 2.6979 1.7856 2.6619 1.6175 1.7562 1.8161 1.1132 1.4038 1.6354 1.6629 1.4061 1.3419 1.4605 1.3617 2.0195 1.5349 1.5563 1.6199 1.6065 1.4472 1.3701 1.3299 1.6873 1.5620 1.3594 1.4241 1.4301 1.3278 1.4423 1.4210 1.4390 1.3493 1.9573 1.5239 5.8912 1.1591 1.0796 2.5158 1.0866 1.0874 1.0736 1.5018 1.2796 1.0697 1.3273 1.0725 7.8127 7.2946 9.2921 7.9485 1.0687 1.0833 1.0846 1.0844 1.0852 1.0663 1.0621 1.0439 1.0514 1.0644 1.0605 1.0862 1.1009 1.1044 1.0936 1.1017 1.0953 1.0899 1.0941 1.1083 1.1049 1.1047 1.0892 1.0973 1.0959 0.0080 0.0132 0.0192 0.0278 0.0375 0.0564 0.1090 0.0799 0.1190 0.1420 0.1326 0.1100 0.0550 0.1578 0.1899 0.2017 0.2237 0.2739 0.2938 0.2970 0.3541 0.3945 0.2403 0.4124 0.4922 0.5783 0.4980 0.5323 0.6121 0.7079 0.7174 0.6694 0.9103 0.8403 1.1042 0.9869 1.0028 1.1935 1.2018 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