Gaussian 09 GINC-KIMIK2063 CBGUSER 000272831 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28139.inp" -scrdir="/scratch/" chk=000272831.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272831 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 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 16 50 17 51 4 5 6 7 8 9 20 10 11 21 18 22 23 19 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 16 36 37 17 38 39 17 40 41 42 43 44 45 46 47 48 49 1.4386 0.9821 1.4386 0.9821 1.5745 1.5745 1.5522 1.5522 1.5425 1.5441 1.1257 1.5425 1.5441 1.1257 1.5256 1.1149 1.1083 1.5255 1.1083 1.1149 1.5362 1.1113 1.1107 1.5336 1.1083 1.1065 1.5362 1.1113 1.1106 1.5336 1.1083 1.1065 1.5355 1.1076 1.1068 1.5389 1.1054 1.1092 1.5355 1.1076 1.1068 1.5389 1.1054 1.1092 1.1147 1.1147 1.0958 1.0963 1.0996 1.0963 1.0958 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 18 18 22 3 3 3 19 19 24 4 4 4 12 12 26 4 4 4 13 13 28 5 5 5 14 14 30 5 5 5 15 15 32 8 8 8 16 16 34 9 9 9 16 16 36 10 10 10 17 17 38 11 11 11 17 17 40 1 1 1 12 12 13 2 2 2 14 14 15 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 50 51 5 6 7 6 7 7 8 9 20 9 20 20 10 11 21 11 21 21 18 22 23 22 23 23 19 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 12 13 42 13 42 42 14 15 43 15 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.356 110.355 107.4956 107.8033 110.3191 110.3143 107.8011 112.9796 113.9274 113.1389 106.5985 108.1157 107.309 107.3961 113.9251 113.1373 106.5982 108.118 107.3092 107.398 117.678 107.7643 108.7743 108.0759 108.6302 105.2209 117.6765 108.7759 107.7634 108.6309 108.0769 105.2198 113.3663 109.5401 109.324 109.166 109.6969 105.4439 110.8345 110.934 109.7387 109.5172 109.825 105.8711 113.3668 109.5404 109.3267 109.1647 109.6968 105.4416 110.8288 110.9379 109.7403 109.5171 109.8247 105.8721 113.9349 109.5058 109.6928 108.7827 108.5661 106.0544 113.0347 109.6884 110.2381 109.8099 108.2768 105.512 113.9371 109.5043 109.6942 108.779 108.568 106.054 113.0335 109.6897 110.2367 109.8132 108.2757 105.5112 110.2679 109.5844 101.2687 112.9364 111.0653 111.1049 110.2611 109.5825 101.2716 112.9455 111.0626 111.1033 112.2951 110.6391 111.8024 107.3149 107.463 107.0635 110.6404 112.2935 111.8002 107.3171 107.0628 107.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 51 51 51 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 1 2 2 2 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 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 13 42 14 15 43 8 9 20 8 9 20 8 9 20 10 11 21 10 11 21 10 11 21 18 22 23 18 22 23 18 22 23 19 24 25 19 24 25 19 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 1 13 42 1 13 42 1 13 42 1 12 42 1 12 42 1 12 42 2 15 43 2 15 43 2 15 43 2 14 43 2 14 43 2 14 43 -59.2218 65.6903 -176.8845 -59.2283 65.6895 -176.8865 -179.8995 -55.8752 61.9418 -60.9825 63.0417 -179.1412 62.808 -173.1677 -55.3506 -179.9084 -55.8841 61.9342 62.7992 -173.1766 -55.3583 -60.9869 63.0373 -179.1443 168.298 45.8893 -67.6941 -74.6001 162.9912 49.4078 46.1352 -76.2735 170.1431 -74.5896 49.4196 163.002 168.3071 -67.6837 45.8987 46.1519 170.161 -76.2565 166.5187 44.3221 -70.7585 39.8284 -82.3682 162.5512 -75.7308 162.0726 46.992 164.9398 43.0488 -73.5885 -67.9128 170.1962 53.5589 47.5894 -74.3016 169.0611 166.5058 44.3104 -70.769 39.8174 -82.378 162.5426 -75.7452 162.0593 46.98 164.9312 43.0415 -73.6002 -67.9238 170.1866 53.5448 47.5808 -74.3089 169.0494 -48.7775 -168.6566 72.1092 73.472 -46.4071 -165.6413 -172.8576 67.2633 -51.9709 -168.6993 -48.8176 72.0678 67.2189 -172.8994 -52.014 -46.4511 73.4306 -165.684 18.3645 140.4345 -103.5639 140.769 -97.1611 18.8406 -104.1519 17.9181 133.9197 33.2934 156.2001 -88.0363 156.01 -81.0833 34.6803 -88.1275 34.7791 150.5427 18.3709 140.4363 -103.5626 140.775 -97.1595 18.8416 -104.1494 17.9161 133.9171 33.3297 156.2407 -87.9967 156.0474 -81.0416 34.721 -88.0893 34.8218 150.5843 69.4252 -53.5488 -179.1388 -53.0423 -176.0163 58.3936 -168.0267 68.9993 -56.5908 -97.5603 25.7929 151.3616 139.6006 -97.0463 28.5224 24.8712 148.2243 -86.207 69.4441 -53.529 -179.1218 -53.0201 -175.9932 58.414 -168.0031 69.0238 -56.569 -97.5976 25.7519 151.3227 139.56 -97.0905 28.4803 24.8305 148.1799 -86.2492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15931 NPrTT= 78310 LenC2= 14813 LenP2D= 47505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.66D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00268 0.00307 0.00383 0.00402 0.00405 0.00468 0.00594 0.00687 0.00743 0.00918 0.00968 0.01181 0.01252 0.01879 0.02031 0.02079 0.02128 0.02977 0.03220 0.03227 0.03403 0.03501 0.03782 0.03850 0.03956 0.04110 0.04145 0.04379 0.04410 0.04653 0.04664 0.04684 0.04723 0.04737 0.04796 0.04874 0.04907 0.05243 0.05245 0.05254 0.05292 0.05567 0.05585 0.05638 0.05655 0.05875 0.05913 0.05927 0.06511 0.06559 0.07258 0.07330 0.07795 0.08000 0.08243 0.08272 0.08286 0.08294 0.08339 0.08365 0.08525 0.08559 0.08951 0.09008 0.09652 0.09693 0.10622 0.10677 0.12122 0.12233 0.13036 0.13129 0.14837 0.15006 0.15166 0.15584 0.15921 0.15979 0.15998 0.16000 0.16008 0.16028 0.16256 0.17078 0.17383 0.18526 0.19008 0.19734 0.20125 0.21162 0.21728 0.23135 0.25306 0.25497 0.25663 0.26423 0.26863 0.26926 0.27099 0.27316 0.27456 0.28170 0.28447 0.28590 0.28652 0.28982 0.29149 0.29768 0.30142 0.30517 0.31161 0.31709 0.32082 0.32110 0.32128 0.32167 0.32300 0.32387 0.32499 0.32629 0.32688 0.32728 0.32784 0.32810 0.32845 0.32855 0.32894 0.32935 0.32948 0.32994 0.33017 0.33062 0.33097 0.33115 0.33315 0.33949 0.34096 0.34142 0.34747 0.35829 0.37170 0.38952 0.39786 0.49262 0.50718 0.50978 RFO step: Lambda=-3.83171475D-07. 1 2 3 0.00217212 0.00000397 0.00000000 0.00000373 0.00000008 0.00000008 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.80564 1.87272 2.80549 1.87269 3.01780 3.01837 2.97105 2.97128 2.96001 2.94280 2.10308 2.96003 2.94198 2.10303 2.93136 2.09513 2.09470 2.93181 2.09459 2.09522 2.94657 2.08784 2.08957 2.93404 2.08914 2.09327 2.94635 2.08778 2.08978 2.93487 2.08904 2.09325 2.91085 2.08906 2.09481 2.94289 2.09200 2.09243 2.91091 2.08906 2.09487 2.94295 2.09199 2.09239 2.08468 2.08465 2.08547 2.09139 2.08051 2.09143 2.08552 2.08051 1.89473 1.89461 1.85908 1.87105 1.95325 1.95296 1.87145 1.95477 2.01632 2.00497 1.83574 1.87711 1.86588 1.85152 2.01574 2.00538 1.83533 1.87751 1.86616 1.85141 2.10166 1.86466 1.88961 1.86895 1.88546 1.83656 2.10149 1.88978 1.86516 1.88506 1.86818 1.83739 1.98080 1.92418 1.90940 1.88304 1.90851 1.85345 1.93759 1.95642 1.90393 1.89964 1.91120 1.85290 1.98063 1.92417 1.90971 1.88305 1.90841 1.85342 1.93678 1.95667 1.90399 1.89950 1.91121 1.85358 1.96516 1.91764 1.91752 1.91361 1.88229 1.86463 1.97014 1.90701 1.93127 1.91259 1.88033 1.85909 1.96462 1.91755 1.91761 1.91388 1.88246 1.86476 1.97047 1.90721 1.93094 1.91260 1.87985 1.85935 1.94235 1.95861 1.78199 1.92572 1.92519 1.92567 1.94222 1.95890 1.78215 1.92504 1.92556 1.92574 1.96590 1.90913 1.96697 1.87201 1.87614 1.86882 1.90867 1.96581 1.96697 1.87199 1.86889 1.87667 -1.10377 1.06390 3.12563 -1.10021 1.06668 3.12872 2.87881 -1.20281 0.82608 -1.31112 0.89045 2.91934 0.83874 3.04031 -1.21399 2.87825 -1.20294 0.82576 0.83882 3.04081 -1.21367 -1.31112 0.89086 2.91957 2.92361 0.79001 -1.18018 -1.32737 2.82222 0.85203 0.77469 -1.35891 2.95409 -1.32590 0.85294 2.82441 2.92468 -1.17966 0.79181 0.77585 2.95470 -1.35702 2.76082 0.64627 -1.38578 0.49558 -1.61897 2.63217 -1.48655 2.68209 0.65003 2.85048 0.72187 -1.32510 -1.16109 2.99348 0.94651 0.83066 -1.29796 2.93826 2.75996 0.64554 -1.38666 0.49428 -1.62015 2.63084 -1.48805 2.68071 0.64851 2.85079 0.72276 -1.32524 -1.16090 2.99426 0.94625 0.83131 -1.29672 2.93847 -0.75689 -2.83692 1.36957 1.37463 -0.70540 -2.78210 -2.93823 1.26493 -0.81177 -2.84443 -0.76480 1.36228 1.25769 -2.94587 -0.81878 -0.71303 1.36660 -2.78950 0.57245 2.71079 -1.52580 2.70992 -1.43493 0.61167 -1.56463 0.57371 2.62030 0.69760 2.83039 -1.41120 2.85898 -1.29142 0.75018 -1.40571 0.72708 2.76868 0.57493 2.71318 -1.52324 2.71228 -1.43265 0.61411 -1.56236 0.57590 2.62266 0.69829 2.83145 -1.40989 2.85935 -1.29067 0.75117 -1.40458 0.72858 2.77042 1.13687 -1.04928 3.10185 -1.00374 3.09330 0.96125 -3.02788 1.06916 -1.06290 -1.78970 0.38718 2.51895 2.36383 -1.74248 0.38929 0.34787 2.52475 -1.62667 1.13539 -1.05053 3.10071 -1.00492 3.09234 0.96040 -3.02946 1.06780 -1.06414 -1.78951 0.38689 2.51873 2.36353 -1.74325 0.38859 0.34752 2.52393 -1.62742 0.00002 0.00001 0.00002 0.00001 0.00011 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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-0.00004 0.00000 0.00003 -0.00001 -0.00006 0.00005 0.00005 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00005 0.00000 -0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00000 0.00003 0.00003 -0.00007 -0.00004 0.00078 0.00031 -0.00018 -0.00033 -0.00086 0.00032 -0.00028 0.00056 -0.00013 -0.00021 -0.00003 0.00008 -0.00062 -0.00017 0.00030 -0.00004 0.00026 0.00040 -0.00028 0.00026 -0.00029 0.00026 0.00006 0.00006 0.00002 -0.00032 0.00010 0.00014 0.00012 -0.00007 -0.00002 -0.00005 -0.00002 0.00004 -0.00009 0.00015 0.00028 0.00003 -0.00026 0.00004 -0.00022 0.00012 0.00000 -0.00004 0.00001 0.00008 -0.00010 0.00005 0.00038 -0.00012 -0.00029 0.00014 -0.00023 0.00010 -0.00013 0.00005 0.00026 -0.00019 0.00002 -0.00001 -0.00017 -0.00010 0.00017 -0.00008 0.00030 -0.00011 -0.00018 0.00008 0.00026 -0.00027 0.00007 0.00005 -0.00017 -0.00018 0.00025 -0.00013 0.00027 -0.00003 -0.00027 0.00020 0.00015 -0.00013 -0.00006 0.00013 -0.00027 0.00022 0.00012 -0.00005 -0.00011 0.00011 -0.00010 0.00031 -0.00014 0.00001 -0.00005 -0.00002 0.00019 -0.00006 -0.00010 -0.00001 -0.00007 0.00004 -0.00657 -0.00680 -0.00646 -0.00531 -0.00542 -0.00512 0.00107 0.00104 0.00135 0.00125 0.00122 0.00153 0.00174 0.00171 0.00202 0.00136 0.00058 0.00118 0.00070 -0.00007 0.00052 0.00111 0.00033 0.00092 -0.00142 -0.00179 -0.00185 -0.00048 -0.00086 -0.00091 -0.00161 -0.00198 -0.00203 -0.00093 -0.00102 -0.00120 -0.00125 -0.00134 -0.00152 -0.00044 -0.00053 -0.00071 0.00047 0.00047 0.00033 0.00011 0.00011 -0.00003 0.00013 0.00013 -0.00001 0.00018 -0.00009 -0.00009 0.00008 -0.00019 -0.00019 -0.00001 -0.00029 -0.00028 -0.00110 -0.00118 -0.00123 -0.00034 -0.00042 -0.00047 -0.00090 -0.00098 -0.00103 0.00144 0.00108 0.00122 0.00043 0.00007 0.00021 0.00090 0.00054 0.00068 0.00443 0.00427 0.00417 0.00480 0.00464 0.00455 0.00502 0.00485 0.00476 0.00420 0.00427 0.00421 0.00450 0.00458 0.00452 0.00446 0.00454 0.00448 0.00004 -0.00026 -0.00008 -0.00002 -0.00031 -0.00013 0.00014 -0.00015 0.00002 -0.00065 -0.00094 -0.00104 -0.00039 -0.00069 -0.00079 -0.00035 -0.00065 -0.00075 0.00032 -0.00009 0.00017 0.00034 -0.00008 0.00018 0.00039 -0.00003 0.00024 -0.00074 -0.00115 -0.00115 -0.00054 -0.00095 -0.00096 -0.00048 -0.00089 -0.00089 -0.00076 -0.00072 -0.00076 -0.00060 -0.00056 -0.00060 -0.00050 -0.00047 -0.00050 0.00131 0.00100 0.00092 0.00161 0.00131 0.00123 0.00163 0.00132 0.00124 -0.00069 -0.00073 -0.00076 -0.00047 -0.00052 -0.00054 -0.00043 -0.00047 -0.00050 0.00118 0.00094 0.00083 0.00162 0.00138 0.00127 0.00157 0.00133 0.00123 2.80576 1.87276 2.80560 1.87273 3.01809 3.01821 2.97114 2.97132 2.96028 2.94285 2.10307 2.96031 2.94197 2.10300 2.93153 2.09510 2.09459 2.93201 2.09453 2.09524 2.94650 2.08771 2.08958 2.93405 2.08912 2.09318 2.94628 2.08774 2.08978 2.93490 2.08903 2.09319 2.91090 2.08911 2.09483 2.94286 2.09202 2.09244 2.91096 2.08911 2.09488 2.94291 2.09200 2.09236 2.08466 2.08464 2.08551 2.09139 2.08055 2.09143 2.08555 2.08054 1.89466 1.89458 1.85986 1.87136 1.95307 1.95263 1.87059 1.95509 2.01605 2.00553 1.83560 1.87690 1.86584 1.85161 2.01512 2.00521 1.83564 1.87747 1.86642 1.85181 2.10138 1.86491 1.88931 1.86920 1.88552 1.83662 2.10151 1.88946 1.86527 1.88520 1.86830 1.83732 1.98078 1.92413 1.90938 1.88308 1.90842 1.85360 1.93787 1.95645 1.90366 1.89967 1.91097 1.85301 1.98064 1.92414 1.90971 1.88313 1.90830 1.85348 1.93716 1.95655 1.90370 1.89964 1.91099 1.85368 1.96503 1.91769 1.91778 1.91342 1.88231 1.86462 1.96997 1.90691 1.93144 1.91251 1.88063 1.85898 1.96444 1.91763 1.91787 1.91361 1.88253 1.86481 1.97031 1.90703 1.93119 1.91247 1.88013 1.85932 1.94208 1.95881 1.78214 1.92559 1.92513 1.92580 1.94194 1.95911 1.78227 1.92499 1.92545 1.92585 1.96580 1.90944 1.96683 1.87202 1.87609 1.86880 1.90887 1.96575 1.96687 1.87198 1.86882 1.87671 -1.11034 1.05710 3.11917 -1.10552 1.06126 3.12360 2.87987 -1.20177 0.82743 -1.30987 0.89167 2.92087 0.84048 3.04201 -1.21197 2.87961 -1.20236 0.82694 0.83952 3.04073 -1.21315 -1.31002 0.89119 2.92049 2.92219 0.78822 -1.18202 -1.32785 2.82136 0.85112 0.77309 -1.36089 2.95206 -1.32684 0.85192 2.82321 2.92343 -1.18100 0.79029 0.77541 2.95416 -1.35773 2.76129 0.64675 -1.38545 0.49569 -1.61886 2.63213 -1.48643 2.68221 0.65002 2.85066 0.72178 -1.32519 -1.16102 2.99328 0.94632 0.83064 -1.29824 2.93798 2.75886 0.64436 -1.38789 0.49394 -1.62056 2.63038 -1.48896 2.67973 0.64748 2.85224 0.72384 -1.32402 -1.16046 2.99433 0.94646 0.83221 -1.29618 2.93914 -0.75246 -2.83265 1.37374 1.37943 -0.70076 -2.77755 -2.93321 1.26978 -0.80701 -2.84024 -0.76053 1.36649 1.26219 -2.94129 -0.81427 -0.70857 1.37114 -2.78503 0.57248 2.71053 -1.52589 2.70991 -1.43523 0.61153 -1.56449 0.57356 2.62032 0.69695 2.82945 -1.41224 2.85858 -1.29210 0.74939 -1.40606 0.72643 2.76793 0.57525 2.71309 -1.52307 2.71262 -1.43273 0.61429 -1.56197 0.57587 2.62289 0.69755 2.83031 -1.41104 2.85880 -1.29163 0.75022 -1.40506 0.72769 2.76954 1.13611 -1.05000 3.10109 -1.00433 3.09274 0.96065 -3.02838 1.06869 -1.06340 -1.78840 0.38818 2.51987 2.36544 -1.74117 0.39052 0.34949 2.52606 -1.62543 1.13470 -1.05126 3.09995 -1.00539 3.09182 0.95985 -3.02989 1.06733 -1.06465 -1.78834 0.38783 2.51956 2.36515 -1.74187 0.38986 0.34909 2.52526 -1.62619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.009821 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360891e-06 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 16 50 17 51 4 5 6 7 8 9 20 10 11 21 18 22 23 19 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 16 36 37 17 38 39 17 40 41 42 43 44 45 46 47 48 49 1.4847 0.991 1.4846 0.991 1.5969 1.5973 1.5722 1.5723 1.5664 1.5573 1.1129 1.5664 1.5568 1.1129 1.5512 1.1087 1.1085 1.5514 1.1084 1.1087 1.5593 1.1048 1.1058 1.5526 1.1055 1.1077 1.5591 1.1048 1.1059 1.5531 1.1055 1.1077 1.5404 1.1055 1.1085 1.5573 1.107 1.1073 1.5404 1.1055 1.1086 1.5573 1.107 1.1072 1.1032 1.1032 1.1036 1.1067 1.101 1.1067 1.1036 1.101 -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 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 16 17 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 18 18 22 3 3 3 19 19 24 4 4 4 12 12 26 4 4 4 13 13 28 5 5 5 14 14 30 5 5 5 15 15 32 8 8 8 16 16 34 9 9 9 16 16 36 10 10 10 17 17 38 11 11 11 17 17 40 1 1 1 12 12 13 2 2 2 14 14 15 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 50 51 5 6 7 6 7 7 8 9 20 9 20 20 10 11 21 11 21 21 18 22 23 22 23 23 19 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 17 40 41 40 41 41 12 13 42 13 42 42 14 15 43 15 43 43 44 45 46 45 46 46 47 48 49 48 49 49 108.5602 108.5533 106.5175 107.2035 111.9132 111.8965 107.2262 111.9999 115.5267 114.8765 105.18 107.5503 106.9068 106.0845 115.4934 114.8998 105.1569 107.5732 106.9233 106.0781 120.4165 106.837 108.2664 107.0828 108.0291 105.2273 120.4064 108.2765 106.8658 108.006 107.039 105.2748 113.4914 110.2476 109.4005 107.8905 109.3495 106.1949 111.0158 112.0944 109.0869 108.8413 109.5034 106.1631 113.4818 110.247 109.4182 107.8906 109.3436 106.1933 110.9693 112.1088 109.0903 108.8333 109.5044 106.2024 112.5953 109.8725 109.8658 109.6417 107.8474 106.8354 112.8809 109.2637 110.6536 109.5835 107.735 106.518 112.5645 109.8674 109.8712 109.6575 107.8567 106.8431 112.8999 109.2751 110.6349 109.5837 107.7077 106.5329 111.2883 112.2199 102.1004 110.3358 110.3051 110.3325 111.2808 112.2364 102.1096 110.2969 110.3263 110.3367 112.638 109.3853 112.6989 107.2583 107.495 107.0757 109.359 112.6324 112.699 107.2572 107.0793 107.5253 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 50 51 51 51 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 1 1 1 2 2 2 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 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 13 42 14 15 43 8 9 20 8 9 20 8 9 20 10 11 21 10 11 21 10 11 21 18 22 23 18 22 23 18 22 23 19 24 25 19 24 25 19 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 17 40 41 17 40 41 17 40 41 1 13 42 1 13 42 1 13 42 1 12 42 1 12 42 1 12 42 2 15 43 2 15 43 2 15 43 2 14 43 2 14 43 2 14 -63.2414 60.957 179.0852 -63.0377 61.1163 179.2625 164.9434 -68.916 47.3306 -75.1216 51.019 167.2656 48.0561 174.1967 -69.5567 164.9118 -68.9236 47.3127 48.0608 174.2254 -69.5383 -75.1219 51.0428 167.279 167.5107 45.2645 -67.6191 -76.0527 161.7011 48.8175 44.3865 -77.8597 169.2567 -75.9687 48.8699 161.827 167.5718 -67.5895 45.3675 44.453 169.2916 -77.7513 158.1832 37.0288 -79.3994 28.3946 -92.7599 150.812 -85.1733 153.6722 37.2441 163.3205 41.36 -75.9226 -66.5258 171.5137 54.231 47.5931 -74.3674 168.35 158.1341 36.9865 -79.4498 28.3201 -92.8275 150.7362 -85.2592 153.5932 37.1569 163.3383 41.4112 -75.9307 -66.5146 171.5583 54.2164 47.6307 -74.2964 168.3617 -43.3666 -162.5434 78.4704 78.7605 -40.4163 -159.4025 -168.3482 72.475 -46.5112 -162.9741 -43.82 78.0529 72.0602 -168.7857 -46.9128 -40.8538 78.3003 -159.8268 32.7989 155.3166 -87.4222 155.2671 -82.2152 35.046 -89.6467 32.8711 150.1323 39.9695 162.1694 -80.8556 163.8073 -73.9928 42.9822 -80.5412 41.6588 158.6337 32.941 155.454 -87.2752 155.4022 -82.0849 35.1859 -89.5164 32.9965 150.2673 40.0092 162.2304 -80.7806 163.8287 -73.9501 43.0389 -80.4768 41.7444 158.7335 65.1376 -60.1194 177.7229 -57.5098 177.2332 55.0755 -173.4848 61.2582 -60.8996 -102.5424 22.1836 144.3252 135.4374 -99.8367 22.3049 19.9313 144.6573 -93.2011 65.0533 -60.191 177.6578 -57.5777 177.178 55.0267 -173.5754 61.1803 -60.971 -102.5316 22.1673 144.3124 135.4204 -99.8806 22.2645 19.9115 144.6105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-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 0 236.1806999999999 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4967567 0.2693778 0.2123320 -9.90476 -9.90474 -9.89132 -9.89131 -9.89059 -9.89058 -9.89049 -9.89048 -9.88838 -9.88838 -9.88685 -9.88684 -9.87907 -9.87907 -0.92806 -0.92803 -0.78171 -0.74833 -0.72466 -0.68195 -0.67976 -0.67227 -0.66816 -0.65984 -0.61118 -0.56625 -0.56079 -0.55809 -0.54740 -0.54477 -0.50243 -0.49793 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 0.0295 2.9317 -0.0436 2.9321 -134.7952 -128.9196 -119.5720 0.1973 12.4317 0.0364 -7.0329 -1.1573 8.1902 0.1973 12.4317 0.0364 7.9516 10.7601 -3.0891 0.2814 47.1833 -2.8369 3.1429 4.4233 -0.4106 -32.2582 -4631.8908 -2337.3816 -854.3230 9.4592 164.5204 16.9912 8.7894 -43.0274 11.5963 -1241.9747 -923.9227 -534.6803 5.8053 68.1688 0.7025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4740125 0.2524890 0.2020194 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= 250 251 252 252 252 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 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= 15931 NPrTT= 78310 LenC2= 14737 LenP2D= 46908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.17D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 249 249 250 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.782841469188 -815.917065533987 -0.134224064799 -816.278532189407 -0.361466655420 -816.282300950559 -0.003768761152 -816.288116639760 -0.005815689201 -816.288227638552 -0.000110998792 -816.288246425934 -0.000018787382 -816.288219696897 0.000026729037 -816.288224197850 -0.000004500953 -816.288224011702 0.000000186149 -816.288224399017 -0.000000387316 -816.288224403321 -0.000000004304 -816.288224403767 -0.000000000446 -816.288224403821 -0.000000000054 -816.288224403847 -0.000000000026 -816.288224404 15 8.126894487860e+02 -5.262595197427e+03 1.951624682632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16109997e-02 1.15340208e+00 -1.71667055e-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 8 8 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 1 1 1 1 1 1 1 -0.007131912 -0.009497528 0.029170355 0.006976755 -0.010512131 -0.028859820 -0.000141059 -0.005789855 -0.000074299 0.002282605 0.000281008 0.001679768 -0.002110238 -0.000152246 -0.001371772 -0.007721452 0.000727533 -0.003854175 0.007854184 0.000442648 0.003896486 -0.001549476 0.008881543 0.007869568 0.004884633 -0.002085928 -0.003045309 0.001727144 0.008589334 -0.008141170 -0.005144542 -0.001517533 0.002960485 -0.013152939 -0.000838747 -0.009250990 0.000211942 -0.009442079 -0.009788157 0.013012325 -0.000788700 0.009303059 -0.000240897 -0.009322272 0.010145805 -0.009411893 -0.004210184 -0.009069822 0.009357563 -0.004181971 0.009164409 0.007074786 0.004852687 -0.003626601 -0.007050898 0.005217117 0.003443332 0.000830597 0.005907789 -0.007875890 -0.000644949 0.006146837 0.007675026 0.007382292 0.000003606 -0.001148099 -0.000083667 -0.000454350 0.000021572 0.000049069 -0.000447361 -0.000062442 -0.007375513 0.000204167 0.001133656 -0.002967646 -0.003665059 0.003837083 -0.001719223 -0.006359061 -0.005823854 -0.005178963 -0.001070143 -0.000807827 -0.000877304 0.002122508 0.000259861 0.002942740 -0.003840941 -0.003690478 0.001579570 -0.006184957 0.005956221 0.005126543 -0.001083916 0.000791428 0.000936330 0.002137428 -0.000353240 -0.000177119 -0.002292663 -0.001309125 -0.000206119 -0.001298993 -0.001503170 -0.000183693 -0.000003514 -0.001942147 -0.002855295 0.001513438 0.000898211 0.000119239 -0.002264584 0.001381364 0.000186587 -0.001244820 0.001540906 0.000183540 0.000041361 0.001945401 0.002857142 0.001380595 -0.000915725 0.005236722 0.005475932 -0.003477787 -0.005125125 0.005678989 0.003301073 0.000828699 0.003240065 0.003544503 -0.002132267 0.003632288 -0.005171830 -0.001159843 0.004696248 -0.001723789 0.002212598 0.003744699 0.005065417 -0.000741575 0.003117156 -0.003627275 0.001259301 0.004771084 0.001626466 0.004461086 0.002848287 0.002796395 -0.004490387 0.002895189 -0.002893056 0.029170355 0.005741789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.310124238928 -816.310170807410 -0.000046568482 -816.310170646988 0.000000160422 -816.310171076000 -0.000000429012 -816.310171092536 -0.000000016536 -816.310171095079 -0.000000002544 -816.310171095144 -0.000000000065 -816.310171095134 0.000000000010 -816.310171095 8 8.118914900032e+02 -5.195902657661e+03 1.918839645248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747326 -18.747302 -9.942531 -9.942530 -9.917165 -9.905770 -9.905734 -9.893968 -9.893948 -9.893924 -9.893914 -9.893043 -9.893001 -9.892289 -9.892282 -9.891791 -9.891779 -9.882590 -9.882577 -0.914016 -0.913959 -0.770502 -0.744817 -0.719793 -0.675985 -0.672954 -0.665930 -0.664851 -0.658439 -0.608245 -0.565136 -0.554740 -0.554050 -0.548431 -0.542845 -0.498897 -0.489176 -0.469390 -0.447300 -0.435581 -0.431835 -0.421250 -0.410317 -0.409124 -0.395474 -0.392585 -0.378805 -0.376618 -0.369664 -0.368264 -0.350959 -0.342366 -0.340589 -0.339762 -0.330731 -0.329193 -0.325813 -0.324577 -0.320971 -0.316394 -0.309706 -0.308006 -0.301923 -0.300328 -0.292638 -0.283852 -0.275257 -0.268813 -0.264629 -0.261302 -0.251860 -0.242943 -0.240037 -0.207525 -0.207434 0.030231 0.035729 0.063313 0.063634 0.075697 0.083466 0.090777 0.094539 0.097379 0.103561 0.105522 0.109342 0.110447 0.116504 0.120112 0.124413 0.135096 0.135260 0.136040 0.142219 0.143997 0.151749 0.153131 0.156137 0.157268 0.163579 0.169543 0.172991 0.178915 0.181465 0.182054 0.183931 0.186576 0.192214 0.197962 0.203856 0.210225 0.214299 0.214484 0.219464 0.224934 0.235013 0.236098 0.238507 0.248434 0.253255 0.262721 0.265658 0.267267 0.274410 0.279283 0.284304 0.298223 0.301436 0.309829 0.317286 0.330529 0.331099 0.332057 0.344245 0.349505 0.364085 0.365182 0.370397 0.376655 0.377460 0.384716 0.392042 0.399487 0.399798 0.407917 0.414863 0.416945 0.421384 0.427541 0.437150 0.438180 0.455663 0.459594 0.463397 0.471573 0.476940 0.494042 0.494920 0.510780 0.518243 0.535382 0.535723 0.546231 0.560013 0.563412 0.589870 0.606989 0.623645 0.633834 0.637234 0.656528 0.661591 0.674015 0.683149 0.716909 0.737698 0.762375 0.767135 0.804370 0.837035 0.842844 0.886944 0.904064 0.910952 0.923888 0.926999 0.935802 0.944455 0.947584 0.966606 0.970063 0.977214 0.992048 0.992328 1.015404 1.026749 1.032792 1.032986 1.045529 1.064497 1.088928 1.089200 1.106454 1.117902 1.123379 1.130486 1.144162 1.147822 1.151659 1.164092 1.166406 1.172920 1.185336 1.200972 1.211054 1.222433 1.249731 1.260295 1.269936 1.278883 1.296795 1.328240 1.333830 1.350642 1.397076 1.399978 1.432454 1.451528 1.479695 1.529972 1.626051 1.631249 1.751527 1.755716 22.431568 22.495428 22.573734 22.585215 22.600733 22.608108 22.623856 22.633576 22.642456 22.666974 22.673241 22.690613 22.697485 22.716764 22.723879 22.749053 22.765568 41.527363 41.530182 29.118414 29.118416 15.960687 15.960720 15.960428 15.958037 15.958487 15.957168 15.957180 15.957312 15.957431 15.957632 15.957824 15.957034 15.957070 15.956815 15.956819 15.956653 15.956767 2.503253 2.503599 1.286595 1.389814 1.401911 1.340585 1.382989 1.409394 1.427206 1.520726 1.457819 1.259189 1.347322 1.378095 1.412163 1.467702 1.474402 1.386819 1.209214 0.956460 1.026979 1.100337 1.033180 1.134503 1.107833 1.076184 1.048906 1.305532 1.243074 1.153389 1.128928 1.070009 1.186716 1.186817 1.180209 1.230471 1.201874 1.149887 1.223147 1.215545 1.253395 1.436071 1.199806 1.321195 1.172815 1.289712 1.329807 1.296988 1.286130 1.649132 1.719152 1.429549 1.540173 1.557250 2.217709 2.207195 1.325257 1.414623 1.105219 1.096289 1.374374 1.087242 1.003317 1.219424 1.100793 1.182338 1.448880 1.369174 1.277991 1.158549 1.162456 1.182398 1.177687 1.198622 1.415244 1.074918 1.310673 1.297536 1.203287 1.172937 1.202217 1.413594 1.270572 1.279961 1.426998 1.229575 1.540918 1.296866 1.598481 1.177219 1.193303 1.203882 1.379796 1.430515 1.417860 1.370767 1.393921 1.251894 1.294941 1.509320 1.483320 1.393616 1.579944 1.563608 1.442914 1.359652 1.407775 1.556707 1.659211 1.601563 1.541026 1.661695 1.599238 1.544887 1.849838 1.532766 1.690482 1.746163 1.461550 2.080683 1.800394 1.927374 1.916666 2.091975 1.743858 1.877018 2.135321 2.312874 2.390201 1.728949 2.716005 2.202150 2.252278 2.202092 2.162855 2.392900 1.982237 1.882526 2.371848 2.166987 2.042038 2.124723 2.070502 1.894002 2.360897 2.151042 1.962563 1.872557 1.815966 1.879784 1.871806 1.808398 1.932143 2.300469 2.086013 1.947795 2.173614 2.224401 2.277374 2.390135 2.150441 2.531277 2.455773 2.628801 2.820053 3.020770 2.884262 2.892093 2.997816 2.899277 3.025322 3.030204 2.983254 3.042978 2.712216 3.021704 2.972966 3.017622 2.791412 2.987271 2.967384 3.087495 2.707155 2.745156 2.820446 2.675422 2.733209 2.693129 2.844547 2.808609 2.711463 2.710479 2.750213 2.670024 2.729134 2.739373 2.871813 2.795083 2.660891 2.708163 2.761000 2.791552 2.778410 2.735898 2.767648 3.067275 2.956760 2.814942 2.965086 3.160148 3.020292 3.076026 3.417958 3.168605 4.847352 4.666932 57.421265 57.419497 57.415089 57.405677 57.407895 57.398846 57.401994 57.407696 57.390321 57.388970 57.383255 57.393360 57.384320 57.384522 57.382534 57.391652 57.394498 105.848526 105.848199 8.118914900032D+02 PT9767.700S 2018-03-14T04:03:08.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13230 0.85950 0.94350 0.89415 1.18854 1.25602 1.01705 0.39529 0.47355 0.26945 1.13230 0.85950 0.94350 0.89415 1.19311 1.25067 1.01785 0.39891 0.47131 0.26806 1.17438 0.81376 0.71184 0.60643 0.84797 0.85725 0.85950 -0.07695 -0.09663 -0.13300 1.17434 0.81388 0.71682 0.61857 0.86320 0.86863 0.87398 0.01489 0.02684 0.06906 1.17434 0.81388 0.71684 0.61857 0.86322 0.86901 0.87360 0.01437 0.02875 0.06747 1.17425 0.81413 0.71868 0.66242 0.90147 0.88666 0.88196 0.15484 0.11858 0.18476 1.17425 0.81413 0.71867 0.66238 0.90230 0.88477 0.88302 0.15739 0.11309 0.18773 1.17425 0.81410 0.71728 0.64609 0.86024 0.89317 0.91787 0.06455 0.13911 0.24278 1.17424 0.81415 0.71883 0.64055 0.90386 0.88235 0.88837 0.17367 0.13103 0.16104 1.17425 0.81410 0.71729 0.64612 0.86018 0.89342 0.91769 0.06484 0.13924 0.24242 1.17424 0.81415 0.71885 0.64058 0.90472 0.88247 0.88741 0.17556 0.13212 0.15790 1.17426 0.81416 0.72103 0.63744 0.89320 0.86241 0.92050 0.15317 0.06500 0.21815 1.17427 0.81416 0.72171 0.63411 0.86513 0.88849 0.91931 0.07514 0.14995 0.23534 1.17426 0.81416 0.72104 0.63743 0.89368 0.86203 0.92038 0.15430 0.06343 0.21853 1.17427 0.81416 0.72170 0.63412 0.86541 0.88856 0.91896 0.07622 0.14996 0.23427 1.17445 0.81406 0.74502 0.55211 0.92792 0.90458 0.71256 0.13720 0.08763 0.03475 1.17445 0.81406 0.74502 0.55215 0.92669 0.90334 0.71503 0.13392 0.09017 0.03552 1.17419 0.81426 0.72168 0.70982 0.90625 0.89526 0.92624 0.18480 0.17949 0.21564 1.17419 0.81426 0.72167 0.70984 0.90736 0.89396 0.92642 0.18643 0.17712 0.21642 0.51818 0.33247 0.51819 0.33241 0.51522 0.29525 0.51684 0.26540 0.51685 0.26539 0.51521 0.29526 0.51594 0.27526 0.51893 0.27350 0.51746 0.27964 0.51680 0.25942 0.51594 0.27527 0.51895 0.27348 0.51747 0.27969 0.51680 0.25948 0.51202 0.26724 0.51414 0.28672 0.51509 0.28120 0.50965 0.25725 0.51201 0.26726 0.51415 0.28674 0.51510 0.28117 0.50964 0.25728 0.51725 0.26649 0.51725 0.26648 0.51699 0.25375 0.51503 0.26906 0.51826 0.26160 0.51503 0.26904 0.51699 0.25373 0.51825 0.26161 0.49462 0.18142 0.49464 0.18140 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 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 H H H H H H H -0.429352 -0.429359 0.435473 -0.040218 -0.040064 -0.497744 -0.497718 -0.469425 -0.488101 -0.469548 -0.487984 -0.459308 -0.477602 -0.459239 -0.477624 -0.090282 -0.090357 -0.727622 -0.727661 0.149344 0.149395 0.189530 0.217761 0.217765 0.189525 0.208799 0.207569 0.202897 0.223775 0.208795 0.207575 0.202847 0.223711 0.220739 0.199133 0.203711 0.233099 0.220726 0.199116 0.203737 0.233077 0.216257 0.216263 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0.21022 0.21430 0.21448 0.21946 0.22493 0.23501 0.23610 0.23851 0.24843 0.25325 0.26272 0.26566 0.26727 0.27441 0.27928 0.28430 0.29822 0.30144 0.30983 0.31729 0.33053 0.33110 0.33206 0.34424 0.34950 0.36408 0.36518 0.37040 0.37665 0.37746 0.38472 0.39204 0.39949 0.39980 0.40792 0.41486 0.41694 0.42138 0.42754 0.43715 0.43818 0.45566 0.45959 0.46340 0.47157 0.47694 0.49404 0.49492 0.51078 0.51824 0.53538 0.53572 0.54623 0.56001 0.56341 0.58987 0.60699 0.62365 0.63383 0.63723 0.65653 0.66159 0.67401 0.68315 0.71691 0.73770 0.76238 0.76714 0.80437 0.83703 0.84284 0.88694 0.90406 0.91095 0.92389 0.92700 0.93580 0.94445 0.94758 0.96661 0.97006 0.97721 0.99205 0.99233 1.01540 1.02675 1.03279 1.03299 1.04553 1.06450 1.08893 1.08920 1.10645 1.11790 1.12338 1.13049 1.14416 1.14782 1.15166 1.16409 1.16641 1.17292 1.18534 1.20097 1.21105 1.22243 1.24973 1.26029 1.26994 1.27888 1.29680 1.32824 1.33383 1.35064 1.39708 1.39998 1.43245 1.45153 1.47970 1.52997 1.62605 1.63125 1.75153 1.75572 22.43157 22.49543 22.57373 22.58522 22.60073 22.60811 22.62386 22.63358 22.64246 22.66697 22.67324 22.69061 22.69748 22.71676 22.72388 22.74905 22.76557 41.52736 41.53018 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74733 -18.74730 -9.94253 -9.94253 -9.91716 -9.90577 -9.90573 -9.89397 -9.89395 -9.89392 -9.89391 -9.89304 -9.89300 -9.89229 -9.89228 -9.89179 -9.89178 -9.88259 -9.88258 -0.91402 -0.91396 -0.77050 -0.74482 -0.71979 -0.67599 -0.67295 -0.66593 -0.66485 -0.65844 -0.60824 -0.56514 -0.55474 -0.55405 -0.54843 -0.54284 -0.49890 -0.48918 -0.46939 -0.44730 -0.43558 -0.43183 -0.42125 -0.41032 -0.40912 -0.39547 -0.39258 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0.58215 0.04475 0.94935 0.16143 0.49171 0.15550 0.19329 -0.36510 0.04832 -0.00489 0.60242 -0.24459 -0.31297 0.39824 0.06856 0.43965 -0.14782 -0.44397 0.37316 0.16299 -0.28492 -0.08848 0.00950 -0.73142 -0.11202 0.19967 0.47580 0.01690 -0.11803 -0.51162 -0.08060 0.43022 -0.28437 0.33102 -0.09484 -0.83059 0.10719 -0.26656 0.25493 0.35593 0.08399 -0.15050 -0.12945 0.00028 -0.11903 0.00439 -0.01700 -0.00762 0.00994 0.01232 0.02704 0.02071 -0.00129 -0.00306 -0.00417 -0.00044 0.00183 -0.02038 -0.01108 -0.00004 0.06709 -0.04241 0.03756 -0.03846 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13238 0.85943 0.94790 0.91192 1.15750 1.25676 1.01500 0.37649 0.49614 0.29371 1.13238 0.85943 0.94790 0.91193 1.16214 1.24882 1.01833 0.37989 0.49199 0.29438 1.17445 0.81378 0.71244 0.62746 0.83625 0.84408 0.85007 -0.04866 -0.08787 -0.09085 1.17438 0.81392 0.71772 0.61931 0.85176 0.86903 0.86986 0.00745 0.06501 0.09031 1.17438 0.81392 0.71773 0.61916 0.85186 0.86989 0.86899 0.00733 0.06715 0.08797 1.17429 0.81417 0.71909 0.66923 0.89708 0.87800 0.87947 0.15129 0.10321 0.18343 1.17429 0.81417 0.71908 0.66921 0.89791 0.87571 0.88075 0.15344 0.09813 0.18662 1.17428 0.81416 0.71847 0.64852 0.84804 0.89951 0.90920 0.05696 0.17232 0.23226 1.17428 0.81416 0.71985 0.64591 0.89808 0.88004 0.88091 0.18058 0.12612 0.14583 1.17428 0.81416 0.71846 0.64860 0.84805 0.90045 0.90829 0.05745 0.17474 0.22955 1.17428 0.81416 0.71985 0.64600 0.89909 0.87982 0.88013 0.18299 0.12622 0.14355 1.17429 0.81416 0.72188 0.64403 0.88998 0.86049 0.91133 0.15891 0.06329 0.19517 1.17430 0.81417 0.72141 0.64065 0.86225 0.88553 0.91004 0.09069 0.15014 0.22751 1.17429 0.81416 0.72187 0.64402 0.89051 0.86046 0.91082 0.16010 0.06244 0.19466 1.17430 0.81417 0.72142 0.64061 0.86271 0.88537 0.90955 0.09224 0.14949 0.22632 1.17449 0.81406 0.74354 0.55944 0.92561 0.88517 0.71363 0.15313 0.07751 0.04332 1.17449 0.81406 0.74352 0.55942 0.92420 0.88247 0.71779 0.15087 0.07890 0.04460 1.17423 0.81429 0.72025 0.72202 0.90506 0.88436 0.91922 0.20821 0.18104 0.22455 1.17423 0.81429 0.72021 0.72222 0.90622 0.88277 0.91955 0.20991 0.17852 0.22532 0.52166 0.30749 0.52167 0.30726 0.51672 0.28523 0.51706 0.26399 0.51707 0.26404 0.51668 0.28549 0.51767 0.26022 0.51789 0.27302 0.51753 0.28639 0.51656 0.27029 0.51769 0.25993 0.51784 0.27326 0.51754 0.28636 0.51656 0.27036 0.51271 0.26631 0.51319 0.29468 0.51417 0.27576 0.51023 0.26257 0.51273 0.26629 0.51317 0.29471 0.51417 0.27572 0.51023 0.26269 0.52124 0.25965 0.52124 0.25957 0.51372 0.25706 0.51105 0.27694 0.51633 0.24392 0.51104 0.27700 0.51371 0.25696 0.51634 0.24361 0.49163 0.18364 0.49163 0.18354 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 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 H H H H H H H -0.447222 -0.447198 0.368841 -0.078751 -0.078376 -0.469254 -0.469322 -0.473736 -0.465759 -0.474038 -0.466099 -0.433532 -0.476696 -0.433347 -0.476179 -0.089911 -0.090323 -0.753229 -0.753237 0.170845 0.171074 0.198054 0.218951 0.218893 0.197825 0.222102 0.209090 0.196076 0.213147 0.222378 0.208898 0.196096 0.213085 0.220980 0.192133 0.210071 0.227203 0.220983 0.192113 0.210103 0.227079 0.219116 0.219195 0.229217 0.212008 0.239742 0.211966 0.229329 0.240053 0.324737 0.324826 0.00000 1.27329703e-02 1.20039472e+00 -1.79657527e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0324 3.0511 -0.0457 3.0516 -135.8613 -130.8468 -117.8525 0.1822 12.3354 0.0865 -7.6744 -2.6600 10.3344 0.1822 12.3354 0.0865 8.5042 26.1863 -2.8595 0.2333 62.1079 -3.0585 3.0208 -0.0771 -0.8014 -31.0400 -4911.8214 -2420.8420 -947.2543 7.5142 129.2968 18.5334 10.0170 -107.0335 11.2091 -1350.7080 -950.9662 -544.4848 7.1511 54.7083 0.4700 0 -816.3101711 4.357E-9 2.219E-5 -5.7057456,-1.9776096,7.6833552,0.135449,9.1710536,0.0643186 C01 [X(C17H32O2)] 0.012733 1.2003947 -0.0179658 @ -0.000056900 0.000069073 0.000040666 0.000047703 0.000048824 -0.000033011 -0.000001521 0.000019147 -0.000002183 -0.000017330 -0.000011069 -0.000053243 0.000001861 0.000000788 0.000038936 -0.000004675 -0.000016122 -0.000010357 0.000044970 -0.000047811 -0.000003243 -0.000000704 0.000033928 -0.000004469 -0.000043785 -0.000007859 0.000001855 -0.000017412 0.000034107 -0.000008323 0.000020344 0.000011194 0.000007189 -0.000011889 0.000030144 -0.000022189 -0.000007876 -0.000015280 0.000041902 0.000018403 0.000033900 0.000028645 -0.000005011 -0.000032535 -0.000041627 0.000037454 -0.000038604 -0.000069579 -0.000042588 -0.000031602 0.000069025 0.000005597 0.000013770 -0.000005323 -0.000004553 0.000032041 0.000003658 -0.000004420 0.000010851 -0.000007131 -0.000004250 0.000008139 0.000002703 -0.000012402 0.000000598 -0.000015298 0.000018884 0.000012526 0.000037076 -0.000005254 -0.000001800 -0.000027852 0.000021570 0.000000862 0.000016028 0.000019901 -0.000032166 -0.000026308 -0.000004330 0.000004098 -0.000000155 -0.000006568 0.000002401 0.000003387 -0.000008035 -0.000012056 0.000016787 -0.000018212 -0.000008347 0.000019535 0.000009893 -0.000001429 0.000005665 0.000000371 0.000010398 -0.000004897 0.000004036 -0.000002646 -0.000006861 -0.000011307 -0.000010999 -0.000003610 0.000001274 -0.000004869 -0.000003034 -0.000005871 0.000011262 -0.000016596 -0.000011039 -0.000000793 -0.000026766 0.000011592 -0.000022848 0.000002115 -0.000004984 -0.000010115 -0.000000274 0.000002552 0.000017028 0.000020733 0.000011716 0.000002359 0.000032224 -0.000000269 -0.000010645 -0.000005441 0.000001496 -0.000010485 0.000006681 0.000005311 -0.000010425 0.000013538 0.000010138 0.000005203 0.000010588 0.000005196 -0.000002724 -0.000003916 -0.000002811 0.000005330 -0.000015037 0.000001725 -0.000006946 -0.000010818 0.000006908 0.000005898 0.000009840 0.000038540 -0.000039476 -0.000014957 -0.000033438 -0.000034216 0.000013721 236.1806999999999 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272831 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30496.inp" -scrdir="/scratch/" chk=000272831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272831 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 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000423 0.000089 0.093217 0.020860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.8613504745 254 584 254 75 75 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 C17H32O2 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,6,7,8,9,10,11,12,13,14,15,4,5,16,17,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/rA:51OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s1s12s13;s2s14s15;s6;s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4740125 0.2524890 0.2020194 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= 15931 NPrTT= 78310 LenC2= 14737 LenP2D= 46908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.17D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 249 249 250 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.825039448747 -815.953173959972 -0.128134511226 -816.298029446890 -0.344855486917 -816.302190986765 -0.004161539875 -816.309784330395 -0.007593343630 -816.309893865009 -0.000109534613 -816.309910319077 -0.000016454069 -816.310105815959 -0.000195496882 -816.310110429514 -0.000004613555 -816.310110158408 0.000000271106 -816.310110710335 -0.000000551927 -816.310110715169 -0.000000004834 -816.310110715881 -0.000000000712 -816.310110715908 -0.000000000026 -816.310110715912 -0.000000000005 -816.310110716 15 8.118917616828e+02 -5.195902773330e+03 1.918839550457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215680 IEndB= 215680 NGot= 402653184 MDV= 402518915 LenX= 402518915 LenY= 402453958 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 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= 1.34D-14 1.00D-09 XBig12= 1.61D+02 2.31D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.44D+01 3.66D-01. 153 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.32D-02 1.74D-02. 153 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.39D-06 1.87D-04. 60 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.96D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.38D-14 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 675 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.006 0.003 183.765 2.115 0.002 162.598 294.414 0.006 287.341 4.585 0.005 293.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8808.900S 2018-03-14T04:40:09.000+01:00 -18.74733 -18.74731 -9.94253 -9.94253 -9.91716 -9.90577 -9.90573 -9.89397 -9.89395 -9.89393 -9.89392 -9.89304 -9.89300 -9.89229 -9.89228 -9.89179 -9.89178 -9.88258 -9.88256 -0.91402 -0.91396 -0.77050 -0.74482 -0.71979 -0.67598 -0.67295 -0.66593 -0.66485 -0.65844 -0.60824 -0.56513 -0.55474 -0.55405 -0.54843 -0.54285 -0.49890 -0.48918 -0.46939 -0.44731 -0.43558 -0.43184 -0.42125 -0.41032 -0.40912 -0.39548 -0.39258 -0.37881 -0.37662 -0.36967 -0.36826 -0.35096 -0.34237 -0.34059 -0.33976 -0.33073 -0.32919 -0.32581 -0.32458 -0.32097 -0.31639 -0.30970 -0.30801 -0.30192 -0.30033 -0.29264 -0.28385 -0.27526 -0.26882 -0.26463 -0.26130 -0.25186 -0.24295 -0.24004 -0.20753 -0.20744 0.03023 0.03573 0.06331 0.06364 0.07570 0.08346 0.09078 0.09455 0.09739 0.10356 0.10552 0.10934 0.11044 0.11650 0.12011 0.12441 0.13509 0.13526 0.13604 0.14222 0.14400 0.15176 0.15313 0.15614 0.15727 0.16359 0.16955 0.17299 0.17891 0.18146 0.18205 0.18394 0.18657 0.19222 0.19796 0.20385 0.21022 0.21430 0.21448 0.21947 0.22493 0.23501 0.23610 0.23851 0.24843 0.25325 0.26272 0.26565 0.26727 0.27441 0.27928 0.28430 0.29822 0.30144 0.30983 0.31729 0.33053 0.33110 0.33206 0.34425 0.34952 0.36409 0.36518 0.37039 0.37665 0.37746 0.38472 0.39205 0.39949 0.39980 0.40791 0.41486 0.41695 0.42138 0.42754 0.43716 0.43818 0.45566 0.45960 0.46341 0.47158 0.47694 0.49405 0.49492 0.51077 0.51824 0.53538 0.53573 0.54624 0.56003 0.56343 0.58988 0.60703 0.62367 0.63383 0.63724 0.65652 0.66159 0.67400 0.68318 0.71691 0.73770 0.76239 0.76714 0.80438 0.83704 0.84287 0.88694 0.90407 0.91095 0.92389 0.92700 0.93580 0.94446 0.94758 0.96660 0.97006 0.97721 0.99204 0.99233 1.01540 1.02675 1.03279 1.03298 1.04553 1.06449 1.08894 1.08921 1.10646 1.11790 1.12339 1.13049 1.14416 1.14782 1.15166 1.16409 1.16640 1.17292 1.18534 1.20097 1.21105 1.22243 1.24973 1.26030 1.26993 1.27889 1.29680 1.32823 1.33384 1.35064 1.39707 1.39999 1.43245 1.45155 1.47969 1.52998 1.62604 1.63123 1.75153 1.75571 22.43157 22.49543 22.57374 22.58522 22.60073 22.60811 22.62386 22.63358 22.64246 22.66698 22.67324 22.69061 22.69748 22.71676 22.72388 22.74905 22.76557 41.52736 41.53018 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 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 H H H H H H H -0.447226 -0.447211 0.369733 -0.078923 -0.078699 -0.469563 -0.469700 -0.473683 -0.465721 -0.473922 -0.466031 -0.433596 -0.476700 -0.433446 -0.476186 -0.089886 -0.090212 -0.753106 -0.753040 0.170827 0.171057 0.198071 0.218975 0.218920 0.197848 0.222068 0.209072 0.196076 0.213147 0.222357 0.208873 0.196097 0.213096 0.220975 0.192152 0.210072 0.227194 0.220981 0.192123 0.210097 0.227064 0.219116 0.219188 0.229196 0.211990 0.239715 0.211924 0.229279 0.240017 0.324731 0.324821 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 O O C C C C C C C C C C C C C C C C C -0.122495 -0.122389 0.369733 0.091904 0.092358 -0.052518 -0.052932 -0.042543 -0.056498 -0.042692 -0.056838 -0.020470 -0.039435 -0.020343 -0.039025 0.129230 0.128977 -0.072205 -0.071819 0.00000 -4.18933147e-04 1.20040578e+00 4.61805048e-04 2.02006381e+02 3.29583035e-03 1.83765381e+02 2.11500325e+00 2.36599823e-03 1.62597954e+02 -12.7546 -12.0600 -0.0002 0.0005 0.0007 11.9340 31.4151 47.1235 62.3018 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 31.4097 46.8677 62.2715 97.5760 103.9150 108.5483 147.8430 156.3890 181.1167 188.3050 204.8306 206.8697 221.9148 241.6615 243.6936 245.6275 247.6785 261.9943 266.5683 307.9859 320.0059 320.3979 355.5579 363.6744 366.3673 394.1066 405.9013 446.8909 466.6050 499.4566 507.0351 553.1155 589.2699 649.6804 671.1338 693.3829 735.5039 765.7029 765.9207 783.8262 800.1374 804.3921 847.6394 857.1306 876.7826 887.8291 897.0496 900.2419 929.7425 936.9621 937.7115 956.1586 957.9379 979.4512 1013.6034 1027.0758 1040.7878 1048.6576 1054.2443 1057.1722 1059.7264 1073.0468 1093.0063 1096.9653 1098.1509 1106.8332 1121.6420 1139.0451 1140.2785 1154.9719 1155.1452 1179.8002 1190.9820 1203.8597 1211.9222 1227.7907 1238.3409 1264.2358 1271.4679 1275.7191 1280.5615 1291.9766 1296.7202 1302.2634 1304.9889 1312.5398 1315.6902 1318.9030 1324.7210 1331.2391 1333.0092 1335.4214 1338.8589 1349.0764 1349.6888 1351.8528 1362.6139 1382.4690 1383.3592 1397.0206 1402.3457 1454.2695 1454.7273 1457.1033 1457.6520 1464.3881 1466.4968 1468.8313 1472.6459 1476.8939 1477.1587 1487.2958 1494.9140 1504.1722 1513.3265 2927.5523 2928.5777 2963.8530 2965.5884 2978.3324 2979.2494 2981.8764 2982.0046 2988.0021 2988.1790 2990.4915 2991.6927 2993.3168 2994.2508 3013.4785 3013.9166 3031.3940 3031.8167 3041.9415 3042.9620 3048.3913 3048.9079 3057.9650 3058.5505 3061.3305 3062.0581 3070.7040 3072.7999 3105.7597 3108.0470 3549.8377 3550.0877 4.7296 3.5476 3.7060 4.1901 1.5081 3.3693 2.6572 2.5676 2.8926 1.6112 2.5546 2.2398 2.0584 1.3896 1.2105 1.6486 1.2946 2.0967 2.1073 2.9983 2.1632 2.8908 2.5654 2.2178 2.6421 3.0346 2.7582 2.2097 2.2879 3.6276 3.8373 2.8735 2.9688 3.2954 1.9546 1.6727 1.6325 2.9528 3.3936 1.5227 1.7320 1.5475 1.8574 1.8878 1.9486 1.7538 2.0919 2.8705 2.4848 2.0091 2.8080 2.0251 1.9582 2.1934 2.7301 1.8367 2.2173 2.4810 1.7861 1.9275 1.8479 1.6032 2.1373 1.7298 1.8355 2.1974 1.4129 1.7713 1.7688 1.6382 1.5112 1.3405 1.8560 1.4713 1.5922 1.2628 1.2839 1.3191 1.3982 1.2370 1.2674 1.2745 1.2311 1.4340 1.3892 1.2777 1.3233 1.3594 1.4855 1.3493 1.3945 1.4598 1.2684 1.3465 1.4249 1.4042 1.2876 1.1591 1.1724 1.1969 1.1841 1.0839 1.0856 1.0786 1.0789 1.0664 1.0722 1.0687 1.0813 1.0797 1.0793 1.0431 1.0581 1.0616 1.0513 1.0794 1.0804 1.0597 1.0598 1.0609 1.0618 1.0612 1.0609 1.0629 1.0636 1.0404 1.0420 1.0642 1.0635 1.0985 1.0979 1.0973 1.0971 1.0966 1.0960 1.0997 1.0993 1.0915 1.0922 1.1019 1.1015 1.0964 1.0958 1.0974 1.0972 1.0660 1.0659 0.0027 0.0046 0.0085 0.0235 0.0096 0.0234 0.0342 0.0370 0.0559 0.0337 0.0631 0.0565 0.0597 0.0478 0.0424 0.0586 0.0468 0.0848 0.0882 0.1676 0.1305 0.1748 0.1911 0.1728 0.2089 0.2777 0.2677 0.2600 0.2935 0.5332 0.5812 0.5180 0.6074 0.8195 0.5187 0.4738 0.5203 1.0200 1.1730 0.5512 0.6533 0.5900 0.7863 0.8172 0.8826 0.8145 0.9918 1.3707 1.2655 1.0392 1.4547 1.0908 1.0587 1.2398 1.6526 1.1416 1.4151 1.6075 1.1696 1.2692 1.2227 1.0876 1.5044 1.2264 1.3042 1.5861 1.0473 1.3540 1.3550 1.2876 1.1881 1.0994 1.5511 1.2563 1.3778 1.1215 1.1600 1.2422 1.3318 1.1862 1.2245 1.2535 1.2196 1.4328 1.3939 1.2969 1.3496 1.3932 1.5360 1.4089 1.4599 1.5338 1.3396 1.4438 1.5293 1.5119 1.4085 1.3052 1.3219 1.3763 1.3720 1.3506 1.3536 1.3492 1.3506 1.3474 1.3586 1.3585 1.3817 1.3876 1.3875 1.3595 1.3932 1.4151 1.4186 5.4504 5.4594 5.4845 5.4914 5.5448 5.5529 5.5592 5.5583 5.5913 5.5955 5.4817 5.4951 5.6179 5.6176 5.8772 5.8761 5.9409 5.9417 5.9787 5.9792 6.0209 6.0209 6.0134 6.0201 6.0846 6.0849 6.0911 6.0959 6.2365 6.2448 7.9142 7.9153 0.7274 1.5370 0.1352 2.7680 0.2919 0.1206 0.2447 2.6163 1.6242 0.1026 0.0859 1.0675 1.5154 29.5923 55.5144 7.0130 69.4774 0.2803 26.5656 0.0021 1.1407 0.9223 0.5739 1.0762 5.1744 13.5014 5.2337 0.0672 0.8310 0.4070 2.3569 0.4039 0.9179 0.0316 17.5911 0.0815 0.5110 20.5638 5.1320 5.5577 2.0765 2.2553 11.4267 0.4015 21.7406 0.9894 4.0509 3.7101 61.3468 8.3820 15.2094 8.5961 5.4142 15.1537 4.2202 2.3317 0.2292 8.7810 1.3599 2.2735 2.3943 8.2280 53.4004 0.7013 6.1796 7.5270 25.5466 2.8989 8.5667 11.9586 7.8986 6.7386 25.4624 2.9398 5.5385 15.5959 0.2933 2.9615 7.3436 0.0954 4.3107 2.9305 0.3942 1.2089 0.2575 0.3686 7.7159 1.4080 0.1996 0.0261 0.1475 1.6603 0.3508 7.2146 3.1393 1.3012 4.4377 21.0079 29.5648 11.3728 29.2814 0.1624 12.8939 19.6009 2.8107 8.4746 0.2220 0.3975 23.8258 6.9480 2.1281 7.1307 8.6425 9.5550 0.3616 19.3256 45.8789 59.4660 17.0281 21.6514 24.0401 14.2919 24.2985 38.8870 73.5754 27.8774 30.0893 8.1886 62.7073 24.0602 30.8240 22.3055 35.6129 24.9479 53.1147 10.7426 12.1780 150.6782 10.4601 78.8332 15.0633 104.2880 0.0780 63.3552 10.6040 0.7174 0.6803 8 8 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 1 1 1 1 1 1 1 0.22 0.13 -0.04 -0.23 0.13 0.04 0.00 -0.05 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