Gaussian 09 GINC-KIMIK2068 CBGUSER 000192297 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.27849999999967 0 1 AuxInfo=1/0/N:15,16,31,29,30,24,26,13,27,28,22,23,17,11,21,25,19,20,14,10,7,12,8,18,9,5,6,3,2,4,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.3,24.3,28.1,30.1/rA:57OOO1O1NNCCCC3CC3CC3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s1s8;s7;s5;s1s10;s11;s3s5;s9;s9;s13s14;s4s6s10;s12;s6s19;s6;s19;s20;s22;s21;s23s24;s25;s25;s27;s28;s29s30;s7;s8;s11;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s2;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22853.inp" -scrdir="/scratch/" chk=000192297.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 000192297 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 16 16 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 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 R60 R61 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 9 12 8 46 14 18 7 11 14 18 20 21 8 10 32 9 33 15 16 12 18 13 34 35 19 17 36 37 17 38 39 40 41 42 43 44 45 20 22 23 25 47 48 24 49 26 50 26 51 27 28 52 29 53 30 54 31 55 31 56 57 1.5006 1.3516 1.429 1.0115 1.2236 1.2193 1.4912 1.4907 1.3938 1.4539 1.4029 1.4952 1.5632 1.5009 1.131 1.5503 1.115 1.5188 1.5158 1.3751 1.45 1.5478 1.1123 1.1078 1.4486 1.5377 1.1031 1.1038 1.5172 1.0967 1.0975 1.1017 1.0977 1.0948 1.1048 1.1071 1.1051 1.4217 1.416 1.4242 1.5106 1.1229 1.1122 1.3812 1.0944 1.3815 1.0893 1.4132 1.0874 1.4034 1.4011 1.092 1.3963 1.0953 1.3984 1.0885 1.3994 1.0887 1.3981 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 7 7 11 18 18 20 5 5 5 8 8 10 2 2 2 7 7 9 1 1 1 8 8 15 7 7 12 5 5 5 13 13 34 1 1 10 11 11 11 17 17 36 3 3 5 9 9 9 38 38 39 9 9 9 41 41 42 13 13 13 14 14 44 4 4 6 12 12 20 6 6 19 6 6 6 25 25 47 19 19 24 20 20 26 22 22 26 21 21 27 23 23 24 25 25 29 25 25 30 27 27 31 28 28 31 29 29 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 12 46 11 14 14 20 21 21 8 10 32 10 32 32 7 9 33 9 33 33 8 15 16 15 16 16 12 18 18 13 34 35 34 35 35 10 19 19 17 36 37 36 37 37 5 17 17 38 39 40 39 40 40 41 42 43 42 43 43 14 44 45 44 45 45 6 10 10 20 22 22 19 23 23 25 47 48 47 48 48 24 49 49 26 50 50 26 51 51 27 28 28 24 52 52 29 53 53 30 54 54 31 55 55 31 56 56 30 57 57 117.2849 110.0651 124.0722 123.1078 112.7007 122.9268 116.2464 120.7575 106.9821 112.0451 107.4371 112.4096 108.3684 109.4049 109.6461 103.6037 108.5368 113.928 110.6077 110.1896 107.9681 101.1393 107.6747 112.0357 113.0815 113.9762 121.9778 117.7692 120.2456 104.8291 110.4911 110.1786 110.9298 112.4069 108.0111 123.6476 114.1753 122.1759 106.4149 110.8726 110.8695 111.3441 110.9291 106.4795 123.6745 126.9911 109.2868 111.9824 111.9777 109.8811 107.0318 107.9116 107.8694 112.4192 112.4064 109.5142 107.6813 106.2734 108.2833 105.878 112.2175 112.6149 109.6827 110.438 106.0525 116.4939 127.1576 116.3483 118.5573 121.6686 119.7736 119.0427 122.2048 118.7317 110.972 107.7719 109.9896 109.9633 111.8994 106.0475 120.6549 118.1545 121.1905 120.1109 119.8113 120.0775 119.5951 120.7865 119.6185 119.3706 120.7856 119.8424 121.1281 119.8645 119.0074 120.0122 119.4881 120.4997 119.9263 120.3933 119.6801 120.1244 119.8792 119.9959 120.1914 119.8278 119.9808 119.9027 120.0471 120.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 46 46 46 11 11 11 14 14 14 7 7 7 14 14 14 7 7 11 11 20 20 21 21 18 18 21 21 18 18 18 20 20 20 5 5 5 10 10 10 32 32 32 5 5 8 8 32 32 2 2 2 7 7 7 33 33 33 1 1 1 8 8 8 16 16 16 1 1 1 8 8 8 15 15 15 7 7 18 18 7 7 12 12 5 5 5 34 34 34 35 35 35 1 1 10 10 11 11 11 36 36 36 37 37 37 3 3 3 5 5 5 12 12 22 22 12 12 20 20 6 6 19 19 6 6 47 47 48 48 19 19 49 49 20 20 50 50 22 22 51 51 21 21 28 28 21 21 27 27 25 25 53 53 25 25 54 54 27 27 55 55 28 28 56 56 1 1 1 1 1 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 9 9 9 12 12 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 8 15 16 10 19 7 9 33 8 10 32 8 10 32 13 34 35 13 34 35 3 17 3 17 4 10 4 10 19 23 19 23 25 47 48 25 47 48 2 9 33 2 9 33 2 9 33 12 18 12 18 12 18 1 15 16 1 15 16 1 15 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 19 1 19 4 6 4 6 17 36 37 17 36 37 17 36 37 20 22 20 22 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 6 23 6 23 24 49 24 49 26 50 26 50 27 28 27 28 27 28 26 51 26 51 24 52 24 52 23 52 23 52 29 53 29 53 30 54 30 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 57 -49.4256 -167.1909 72.9795 20.6393 -159.7576 -51.5937 -173.5639 69.3286 113.5955 -10.0264 -130.2187 -70.6699 165.7082 45.5159 -178.1159 62.3176 -56.958 5.7564 -113.8101 126.9142 6.2144 -176.1419 -177.6148 0.0289 -177.9925 1.843 5.0183 -175.1462 3.6345 -178.0427 -179.508 -1.1853 86.3891 -34.0631 -149.2449 -90.6701 148.8777 33.6959 93.728 -150.7009 -25.9337 -142.875 -27.3039 97.4633 -21.8375 93.7336 -141.4993 116.8989 -64.0908 -3.6208 175.3895 -124.0619 54.9484 170.9802 -78.5099 51.9573 51.9142 162.4241 -67.1086 -73.076 37.4339 167.9012 -68.5302 51.7036 171.5586 176.7056 -63.0607 56.7943 46.6986 166.9324 -73.2126 -59.292 62.4089 -177.1846 59.9003 -178.3989 -57.9923 -170.6153 -48.9145 71.4921 8.2232 -171.349 -170.7631 9.6648 -7.6304 172.5543 171.3978 -8.4175 -9.0294 -130.2556 111.6914 110.243 -10.9832 -129.0362 -128.708 110.0658 -7.9872 176.4759 -3.7611 -3.9145 175.8485 9.1389 -110.4937 129.9209 130.063 10.4305 -109.1549 -111.5436 128.8239 9.2385 171.6757 -67.0413 49.4914 -5.8692 115.4138 -128.0535 -2.7537 178.8647 177.4786 -0.903 -179.0565 0.8426 0.7037 -179.3972 -177.795 2.4068 0.5327 -179.2654 -81.8272 98.6098 37.3173 -142.2458 154.898 -24.6651 -0.1148 179.8653 179.9892 -0.0307 0.051 -179.996 179.8486 -0.1984 -0.2671 179.7795 179.7526 -0.2009 -179.2865 0.745 0.2808 -179.6877 179.2947 -0.8959 -0.2664 179.5431 -0.1101 179.6111 179.8581 -0.4208 0.0817 -179.9215 -179.7291 0.2676 -0.0752 179.8407 -179.796 0.1199 0.0895 -179.8264 -179.9073 0.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 24287 LenP2D= 73721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.18D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00216 0.00377 0.00502 0.00544 0.00715 0.00728 0.00889 0.00934 0.01066 0.01098 0.01248 0.01516 0.01640 0.01701 0.01721 0.01856 0.01874 0.01966 0.01995 0.02016 0.02045 0.02087 0.02091 0.02103 0.02107 0.02118 0.02120 0.02126 0.02140 0.02149 0.02174 0.02219 0.02223 0.02856 0.03394 0.03651 0.03900 0.04206 0.04457 0.04477 0.05028 0.05225 0.05259 0.05550 0.05644 0.05691 0.05720 0.05778 0.05886 0.05941 0.06038 0.06515 0.06601 0.06877 0.07127 0.07191 0.07465 0.08158 0.08336 0.08805 0.09736 0.10169 0.10980 0.12833 0.13556 0.15374 0.15629 0.15887 0.15955 0.15984 0.15994 0.16000 0.16000 0.16000 0.16003 0.16003 0.16006 0.16015 0.16022 0.16078 0.16141 0.17263 0.18054 0.19304 0.20133 0.21598 0.21891 0.21993 0.22028 0.22378 0.22665 0.23028 0.23636 0.23813 0.23990 0.24142 0.24692 0.24915 0.25056 0.25688 0.26590 0.26698 0.27083 0.27420 0.28100 0.29718 0.30254 0.30300 0.30580 0.30758 0.31085 0.31269 0.31591 0.32090 0.32176 0.32306 0.32416 0.32626 0.32789 0.32835 0.32931 0.33127 0.33161 0.33276 0.33352 0.33506 0.33933 0.33963 0.34047 0.34215 0.34262 0.34312 0.34585 0.34948 0.34961 0.34978 0.35002 0.35094 0.35132 0.36043 0.37086 0.37820 0.39409 0.39688 0.40125 0.40805 0.41810 0.41900 0.42030 0.42614 0.43164 0.43537 0.44624 0.45664 0.45781 0.46010 0.46355 0.46914 0.47224 0.48423 0.52037 0.60200 0.80098 0.94600 RFO step: Lambda=-3.69282970D-08. 1 2 0.00112464 0.00000085 0.00000050 0.00000004 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 R58 R59 R60 R61 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 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 2.88674 2.61639 2.74736 1.91757 2.41612 2.41760 2.82836 2.80622 2.60208 2.70509 2.66000 2.80435 2.95801 2.86954 2.09887 2.92741 2.10512 2.88982 2.90515 2.62569 2.76075 2.93965 2.08844 2.08670 2.74584 2.93093 2.08244 2.08707 2.88600 2.08568 2.08625 2.08342 2.08594 2.08510 2.08286 2.09122 2.08096 2.70943 2.68618 2.69167 2.88368 2.09052 2.08971 2.65088 2.06620 2.65555 2.06335 2.68325 2.06819 2.67667 2.67774 2.07028 2.66815 2.07129 2.67036 2.07469 2.67306 2.07102 2.67153 2.07079 2.07033 2.02302 1.88917 2.19722 2.10778 1.97225 2.14237 2.03108 2.10848 1.90147 1.95550 1.84642 1.97122 1.87890 1.90464 1.94509 1.85691 1.93581 1.98089 1.86918 1.87570 1.87080 1.81964 1.89549 1.93469 1.97189 1.96215 2.12238 2.05803 2.09981 1.79784 1.91467 1.93461 1.94452 1.96696 1.90328 2.14878 2.01616 2.11820 1.81579 1.94738 1.92117 1.97300 1.91818 1.88787 2.17563 2.21020 1.89731 1.93333 1.93010 1.90022 1.89630 1.90834 1.89509 1.95629 1.92476 1.89213 1.89593 1.88395 1.91001 1.80539 1.95493 1.99417 1.89342 1.93236 1.88133 2.09515 2.14351 2.04453 2.06796 2.12233 2.09288 2.08513 2.12305 2.07468 2.00634 1.82577 1.90526 1.90780 1.92732 1.88555 2.10621 2.05965 2.11732 2.09830 2.10044 2.08411 2.08331 2.10122 2.09866 2.11703 2.08916 2.07598 2.11089 2.07924 2.09305 2.10313 2.08566 2.09438 2.10608 2.08822 2.08887 2.09938 2.09133 2.09247 2.09557 2.09210 2.09551 2.08622 2.09875 2.09821 -0.92337 -2.97554 1.21233 0.43248 -2.69890 -0.62174 -2.78941 1.45911 1.97134 -0.22263 -2.29624 -1.29554 2.79367 0.72007 -2.98254 1.22836 -0.87452 0.27597 -1.79633 2.38399 0.14645 -3.00535 -3.10534 0.02605 -3.11664 0.02375 -0.02850 3.11189 0.05310 -3.11606 -3.03273 0.08129 1.92554 -0.16676 -2.18125 -1.26840 2.92249 0.90800 1.47448 -2.71269 -0.64558 -2.62388 -0.52786 1.53925 -0.52009 1.57593 -2.64014 2.14790 -1.07611 -0.00736 3.05182 -2.09639 0.96278 3.10575 -1.20202 1.01838 0.96040 2.93582 -1.12697 -1.10295 0.87247 3.09287 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0.00096 0.00099 0.00110 0.00104 0.00108 0.00016 0.00015 0.00023 0.00008 0.00007 0.00014 -0.00032 0.00001 -0.00024 0.00009 -0.00008 -0.00021 0.00008 -0.00005 0.00007 0.00006 -0.00008 -0.00010 -0.00025 -0.00024 -0.00024 -0.00010 -0.00009 -0.00009 0.00070 0.00061 0.00073 0.00074 0.00065 0.00077 0.00066 0.00057 0.00069 -0.00047 -0.00047 -0.00049 -0.00049 -0.00042 -0.00042 -0.00052 -0.00049 -0.00053 -0.00045 -0.00041 -0.00045 -0.00053 -0.00050 -0.00053 -0.00013 -0.00012 -0.00013 -0.00018 -0.00018 -0.00018 -0.00012 -0.00012 -0.00012 0.00017 0.00016 0.00022 0.00020 0.00019 0.00025 0.00015 0.00014 0.00020 0.00004 -0.00008 0.00004 -0.00008 0.00008 0.00021 0.00007 0.00021 -0.00021 -0.00031 -0.00032 -0.00023 -0.00032 -0.00034 -0.00028 -0.00038 -0.00039 -0.00017 -0.00009 -0.00006 0.00002 0.00024 0.00022 0.00024 0.00033 0.00031 0.00032 0.00035 0.00034 0.00035 0.00013 0.00009 0.00012 -0.00021 -0.00025 -0.00021 0.00006 0.00008 -0.00002 0.00000 -0.00006 -0.00003 0.00003 0.00006 0.00000 -0.00008 -0.00001 -0.00010 0.00191 0.00186 0.00194 0.00189 0.00184 0.00179 -0.00003 -0.00007 -0.00007 -0.00010 0.00001 -0.00002 0.00009 0.00007 0.00002 0.00005 0.00006 0.00008 -0.00002 -0.00013 0.00002 -0.00009 -0.00011 -0.00003 -0.00016 -0.00009 0.00009 0.00016 0.00020 0.00028 0.00020 0.00011 0.00012 0.00003 -0.00006 -0.00005 -0.00013 -0.00013 -0.00009 -0.00009 0.00000 0.00000 2.88676 2.61633 2.74744 1.91763 2.41613 2.41761 2.82843 2.80622 2.60208 2.70509 2.66003 2.80423 2.95809 2.86956 2.09885 2.92737 2.10511 2.88982 2.90520 2.62569 2.76073 2.93962 2.08844 2.08671 2.74586 2.93092 2.08244 2.08707 2.88603 2.08568 2.08625 2.08342 2.08594 2.08509 2.08285 2.09122 2.08096 2.70943 2.68618 2.69169 2.88374 2.09052 2.08968 2.65088 2.06620 2.65555 2.06333 2.68324 2.06819 2.67658 2.67781 2.07028 2.66817 2.07129 2.67035 2.07470 2.67303 2.07102 2.67154 2.07079 2.07033 2.02305 1.88886 2.19724 2.10784 1.97218 2.14237 2.03102 2.10854 1.90145 1.95551 1.84649 1.97127 1.87885 1.90457 1.94502 1.85680 1.93583 1.98103 1.86915 1.87575 1.87084 1.81965 1.89549 1.93468 1.97185 1.96215 2.12237 2.05803 2.09983 1.79786 1.91465 1.93465 1.94454 1.96699 1.90322 2.14876 2.01619 2.11819 1.81574 1.94744 1.92111 1.97308 1.91813 1.88788 2.17567 2.21015 1.89732 1.93336 1.93009 1.90021 1.89629 1.90833 1.89509 1.95623 1.92476 1.89212 1.89596 1.88395 1.91006 1.80534 1.95490 1.99419 1.89347 1.93237 1.88132 2.09509 2.14355 2.04454 2.06798 2.12230 2.09289 2.08512 2.12310 2.07464 2.00641 1.82579 1.90531 1.90775 1.92725 1.88552 2.10623 2.05965 2.11731 2.09833 2.10047 2.08405 2.08330 2.10122 2.09867 2.11736 2.08884 2.07598 2.11089 2.07924 2.09306 2.10313 2.08566 2.09439 2.10609 2.08820 2.08888 2.09940 2.09133 2.09246 2.09554 2.09211 2.09553 2.08623 2.09872 2.09824 -0.92339 -2.97558 1.21228 0.43272 -2.69855 -0.62330 -2.79103 1.45748 1.97236 -0.22168 -2.29525 -1.29443 2.79472 0.72115 -2.98237 1.22851 -0.87429 0.27605 -1.79626 2.38413 0.14613 -3.00533 -3.10558 0.02614 -3.11672 0.02354 -0.02842 3.11183 0.05318 -3.11600 -3.03281 0.08120 1.92529 -0.16700 -2.18149 -1.26850 2.92240 0.90791 1.47518 -2.71208 -0.64484 -2.62314 -0.52721 1.54002 -0.51943 1.57649 -2.63946 2.14743 -1.07658 -0.00785 3.05133 -2.09681 0.96236 3.10522 -1.20251 1.01785 0.95995 2.93540 -1.12742 -1.10348 0.87197 3.09233 -1.13548 0.96797 3.04870 3.14004 -1.03970 1.04104 0.91437 3.01781 -1.18464 -1.03530 1.07939 -3.11295 1.03783 -3.13067 -1.03983 -3.03957 -0.92488 1.16596 0.06642 -3.08608 -2.99080 0.13988 -0.03998 3.10299 3.02030 -0.11992 -0.45313 -2.58589 1.60116 1.59821 -0.53455 -2.63068 -2.53897 1.61145 -0.48468 3.07109 -0.06490 -0.06038 3.08682 0.46981 -1.56577 2.57186 2.58554 0.54997 -1.59559 -1.58655 2.66106 0.51550 2.81324 -1.39149 0.66964 -0.31823 1.76022 -2.46184 -0.03640 3.13201 3.09968 -0.01509 -3.13481 0.00709 0.01247 -3.12882 -3.10689 0.06253 0.00728 -3.10649 -0.64182 2.54857 1.40455 -1.68825 -2.80668 0.38371 -0.00177 3.13775 3.13951 -0.00416 0.00338 -3.13566 3.11740 -0.02163 -0.00623 3.13279 3.13743 -0.00673 -3.09353 0.05267 -0.00039 -3.13737 3.08961 -0.04651 -0.00435 -3.14046 0.00368 -3.13891 3.14064 -0.00195 0.00580 -3.14043 -3.14127 -0.00432 -0.00225 3.14127 3.14035 0.00068 -0.00246 3.13722 -3.13940 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.006047 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.309873e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 9 12 8 46 14 18 7 11 14 18 20 21 8 10 32 9 33 15 16 12 18 13 34 35 19 17 36 37 17 38 39 40 41 42 43 44 45 20 22 23 25 47 48 24 49 26 50 26 51 27 28 52 29 53 30 54 31 55 31 56 57 1.5276 1.3845 1.4538 1.0147 1.2786 1.2793 1.4967 1.485 1.377 1.4315 1.4076 1.484 1.5653 1.5185 1.1107 1.5491 1.114 1.5292 1.5373 1.3895 1.4609 1.5556 1.1052 1.1042 1.453 1.551 1.102 1.1044 1.5272 1.1037 1.104 1.1025 1.1038 1.1034 1.1022 1.1066 1.1012 1.4338 1.4215 1.4244 1.526 1.1063 1.1058 1.4028 1.0934 1.4053 1.0919 1.4199 1.0944 1.4164 1.417 1.0955 1.4119 1.0961 1.4131 1.0979 1.4145 1.0959 1.4137 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 7 7 11 18 18 20 5 5 5 8 8 10 2 2 2 7 7 9 1 1 1 8 8 15 7 7 12 5 5 5 13 13 34 1 1 10 11 11 11 17 17 36 3 3 5 9 9 9 38 38 39 9 9 9 41 41 42 13 13 13 14 14 44 4 4 6 12 12 20 6 6 19 6 6 6 25 25 47 19 19 24 20 20 26 22 22 26 21 21 27 23 23 24 25 25 29 25 25 30 27 27 31 28 28 31 29 29 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 12 46 11 14 14 20 21 21 8 10 32 10 32 32 7 9 33 9 33 33 8 15 16 15 16 16 12 18 18 13 34 35 34 35 35 10 19 19 17 36 37 36 37 37 5 17 17 38 39 40 39 40 40 41 42 43 42 43 43 14 44 45 44 45 45 6 10 10 20 22 22 19 23 23 25 47 48 47 48 48 24 49 49 26 50 50 26 51 51 27 28 28 24 52 52 29 53 53 30 54 54 31 55 55 31 56 56 30 57 57 115.9102 108.2414 125.8916 120.7668 113.0016 122.7488 116.3721 120.8072 108.9462 112.0418 105.7922 112.9427 107.653 109.1277 111.4454 106.3931 110.9136 113.4968 107.0959 107.4698 107.1887 104.2576 108.6035 110.8497 112.981 112.4228 121.6035 117.9163 120.3105 103.0088 109.7027 110.8451 111.413 112.6984 109.0499 123.1158 115.5174 121.3641 104.0368 111.5767 110.0748 113.0445 109.9034 108.167 124.6544 126.6349 108.7078 110.7717 110.5865 108.8745 108.6498 109.3396 108.5805 112.0874 110.2808 108.4111 108.6287 107.9423 109.4354 103.4414 112.009 114.2575 108.4849 110.7159 107.7923 120.0432 122.814 117.1428 118.4855 121.6006 119.9131 119.4693 121.6419 118.8704 114.9546 104.609 109.1636 109.3087 110.4272 108.0342 120.6769 118.0093 121.3137 120.2238 120.3465 119.4106 119.365 120.3908 120.2442 121.2971 119.7003 118.9447 120.9452 119.1319 119.9228 120.5005 119.4997 119.9992 120.6697 119.6461 119.6836 120.2855 119.8245 119.8899 120.0671 119.8682 120.0642 119.5316 120.2495 120.2188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 9 9 46 46 46 11 11 11 14 14 14 7 7 7 14 14 14 7 7 11 11 20 20 21 21 18 18 21 21 18 18 18 20 20 20 5 5 5 10 10 10 32 32 32 5 5 8 8 32 32 2 2 2 7 7 7 33 33 33 1 1 1 8 8 8 16 16 16 1 1 1 8 8 8 15 15 15 7 7 18 18 7 7 12 12 5 5 5 34 34 34 35 35 35 1 1 10 10 11 11 11 36 36 36 37 37 37 3 3 3 5 5 5 12 12 22 22 12 12 20 20 6 6 19 19 6 6 47 47 48 48 19 19 49 49 20 20 50 50 22 22 51 51 21 21 28 28 21 21 27 27 25 25 53 53 25 25 54 54 27 27 55 55 28 28 56 1 1 1 1 1 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 9 9 9 12 12 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 8 15 16 10 19 7 9 33 8 10 32 8 10 32 13 34 35 13 34 35 3 17 3 17 4 10 4 10 19 23 19 23 25 47 48 25 47 48 2 9 33 2 9 33 2 9 33 12 18 12 18 12 18 1 15 16 1 15 16 1 15 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 19 1 19 4 6 4 6 17 36 37 17 36 37 17 36 37 20 22 20 22 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 6 23 6 23 24 49 24 49 26 50 26 50 27 28 27 28 27 28 26 51 26 51 24 52 24 52 23 52 23 52 29 53 29 53 30 54 30 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 -52.905 -170.4861 69.4615 24.7795 -154.6354 -35.623 -159.8216 83.6007 112.9496 -12.756 -131.5647 -74.2287 160.0657 41.257 -170.8867 70.3796 -50.1061 15.8118 -102.9219 136.5924 8.3909 -172.1936 -177.923 1.4925 -178.5702 1.3608 -1.6329 178.298 3.0426 -178.5372 -173.7624 4.6578 110.3253 -9.5545 -124.9763 -72.6738 167.4464 52.0247 84.4813 -155.4257 -36.9889 -150.3372 -30.2442 88.1926 -29.799 90.2941 -151.2692 123.0658 -61.6564 -0.4216 174.8563 -120.1145 55.1633 177.9461 -68.8706 58.3487 55.0266 168.2099 -64.5708 -63.1944 49.9889 177.2082 -65.0507 55.4674 174.6849 179.9215 -59.5604 59.6572 52.3965 172.9146 -67.8679 -59.328 61.8349 -178.3714 59.4516 -179.3855 -59.5919 -174.1631 -53.0002 66.7934 3.8037 -176.8147 -171.3627 8.0189 -2.2952 177.7759 173.0463 -6.8826 -25.9504 -148.1431 91.7584 91.5836 -30.609 -150.7076 -145.4562 92.3511 -27.7474 175.9701 -3.7135 -3.4559 176.8605 26.9044 -89.7246 147.3431 148.122 31.4931 -91.4393 -90.9228 152.4482 29.5159 161.1796 -79.7317 38.3602 -18.2213 100.8674 -141.0406 -2.0895 179.4463 177.5996 -0.8646 -179.6082 0.4078 0.7127 -179.2713 -178.0118 3.5876 0.4176 -177.983 -36.8827 145.9158 80.3634 -96.8381 -160.916 21.8825 -0.0992 179.7842 179.8843 -0.2324 0.1933 -179.6589 178.6088 -1.2433 -0.3581 179.4929 179.7584 -0.3906 -177.2454 3.0251 -0.0232 -179.7528 177.0276 -2.6629 -0.2398 -179.9303 0.2058 -179.8559 179.934 -0.1277 0.321 -179.9397 -179.9886 -0.2493 -0.1255 179.9842 179.9363 0.046 -0.136 179.7544 -179.8748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.27849999999967 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -4.0928 1.8268 3.2345 5.5272 -186.7936 -168.2030 -180.5747 5.3048 4.0661 -9.9101 -8.2699 10.3208 -2.0510 5.3048 4.0661 -9.9101 -193.8041 -13.7144 -32.8370 -61.7863 77.4686 27.8195 -14.3265 -10.6034 38.2549 -3.1630 -9465.1588 -5640.1776 -1175.9401 101.9005 -113.4216 18.9233 165.0286 7.3155 113.1598 -2518.4467 -1666.6561 -1190.3273 -64.9796 -9.5372 -10.9504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.27849999999967 AuxInfo=1/0/N:15,16,31,29,30,24,26,13,27,28,22,23,17,11,21,25,19,20,14,10,7,12,8,18,9,5,6,3,2,4,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.3,24.3,28.1,30.1/rA:57OOO1O1NNCCCC3CC3CC3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s1s8;s7;s5;s1s10;s11;s3s5;s9;s9;s13s14;s4s6s10;s12;s6s19;s6;s19;s20;s22;s21;s23s24;s25;s25;s27;s28;s29s30;s7;s8;s11;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s2;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2113541 0.1128219 0.0821813 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= 349 349 349 349 349 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 23895 LenP2D= 72314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.34D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 346 346 346 346 346 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1376.34664685776 -1376.20337598990 0.143270867854 -1376.67196723993 -0.468591250027 -1376.82326449913 -0.151297259205 -1376.90532042526 -0.082055926124 -1376.91185483156 -0.006534406299 -1376.91233971880 -0.000484887243 -1376.91247716733 -0.000137448527 -1376.91249954976 -0.000022382429 -1376.91278597035 -0.000286420594 -1376.91280521730 -0.000019246947 -1376.91279335485 0.000011862448 -1376.91280754517 -0.000014190326 -1376.91280811098 -0.000000565808 -1376.91280811904 -0.000000008054 -1376.91280811910 -0.000000000067 -1376.91280811926 -0.000000000160 -1376.91280811929 -0.000000000029 -1376.91280812 18 1.371300261872e+03 -9.601148100196e+03 3.657226387762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 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. -1.61021259e+00 7.18734872e-01 1.27255638e+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 8 8 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 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 0.006524755 0.008639633 0.011124737 0.023221977 -0.015119440 -0.009027360 0.064797484 -0.006366831 -0.034267481 0.005430428 -0.070113936 -0.039166409 -0.014559334 -0.013138444 0.005651069 0.002376129 0.007437618 0.000850118 0.008410665 -0.006485275 -0.002244567 0.004523372 0.003671546 -0.005330463 -0.004457864 0.001773907 0.012487269 -0.004545853 -0.008660742 -0.002794039 -0.003601259 0.007919966 -0.006562015 -0.015595772 0.005915183 -0.000379504 -0.005529902 -0.003337783 0.007623691 -0.054409738 0.019549609 0.026678246 0.015566624 -0.002249136 0.001005176 0.009333174 -0.003669598 -0.013597852 -0.000244453 -0.010115124 0.001343553 -0.015793841 0.065256843 0.029222566 0.001448253 -0.001128849 -0.001502106 -0.004272042 -0.005980140 -0.004582243 0.004134342 -0.000219776 -0.016553362 0.015652602 -0.004285083 0.001651292 -0.001275486 -0.013718685 -0.007092801 -0.008306194 0.009801647 0.002937479 0.002358661 0.006383718 -0.009459629 -0.004619091 0.014019539 0.005710640 0.008190086 -0.007602836 -0.005144277 -0.002912411 0.003783844 0.000887870 0.002463971 -0.008895731 0.001969115 -0.008065861 0.004561407 0.005893119 -0.005348121 -0.006262418 0.006983274 -0.000529668 0.002642377 0.012432960 -0.008917797 0.003827345 -0.000635901 0.005014339 0.000329307 0.003521160 -0.000557291 -0.001083398 -0.000841871 -0.000398746 0.001289887 -0.000065321 0.000784481 0.000914321 -0.000462041 -0.001315383 0.004432306 -0.003055867 -0.003386890 -0.003204068 0.002782392 0.001332049 -0.000941011 -0.001047939 -0.004322977 -0.002085707 -0.001501996 -0.000396035 0.005894162 0.003246177 -0.000816729 0.000387775 0.002117410 0.001311014 0.001882996 -0.001202644 0.001379405 0.001400009 -0.002051125 -0.004293579 0.005176576 0.001102779 0.001009858 0.006198447 0.011502470 0.005446145 -0.003455405 0.003651277 -0.000424938 -0.000542239 -0.000515369 -0.000709433 0.002126982 0.000293398 0.000702665 0.004158858 0.002362407 -0.002710819 0.000831949 -0.000294550 -0.001138416 0.000849881 -0.001121290 -0.002230902 0.003842514 -0.000987572 0.000987845 -0.004913442 0.000476320 -0.003886961 0.001591661 0.002668783 -0.002826539 -0.002916719 0.003310846 0.070113936 0.012630858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1376.93701555403 -1376.93705587136 -0.000040317325 -1376.93706045430 -0.000004582938 -1376.93763592784 -0.000575473541 -1376.93765078894 -0.000014861102 -1376.93763653344 0.000014255502 -1376.93765363326 -0.000017099821 -1376.93765423067 -0.000000597412 -1376.93765423298 -0.000000002311 -1376.93765423400 -0.000000001021 -1376.93765423406 -0.000000000057 -1376.93765423406 -0.000000000002 -1376.93765423 12 1.370183719325e+03 -9.491701486185e+03 3.603031397708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803657 -18.741622 -18.736295 -18.731962 -14.062453 -14.038397 -10.008010 -9.999901 -9.990207 -9.973495 -9.972293 -9.957356 -9.953405 -9.946002 -9.941516 -9.934257 -9.928555 -9.927277 -9.923418 -9.919851 -9.919273 -9.915988 -9.915883 -9.915551 -9.915230 -9.915194 -9.913934 -9.912892 -9.911949 -9.885524 -9.884831 -0.984241 -0.955974 -0.953048 -0.907474 -0.885528 -0.870747 -0.795204 -0.783910 -0.764419 -0.747615 -0.724456 -0.707304 -0.695269 -0.689111 -0.683060 -0.659356 -0.654764 -0.636928 -0.626952 -0.600893 -0.584400 -0.578861 -0.563387 -0.555563 -0.554737 -0.538850 -0.511792 -0.504042 -0.499804 -0.478613 -0.473704 -0.469098 -0.454011 -0.450655 -0.444013 -0.432700 -0.427262 -0.424090 -0.413741 -0.411623 -0.409703 -0.403909 -0.401365 -0.394672 -0.390032 -0.383605 -0.380887 -0.379403 -0.375291 -0.367138 -0.362585 -0.357726 -0.357076 -0.349582 -0.342505 -0.341104 -0.339408 -0.336322 -0.329673 -0.327300 -0.323835 -0.323410 -0.321028 -0.318098 -0.313395 -0.308062 -0.303169 -0.296362 -0.285991 -0.276542 -0.271280 -0.245048 -0.235395 -0.230853 -0.221208 -0.215314 -0.210733 -0.205670 -0.202593 -0.198515 -0.088464 -0.050531 -0.047552 -0.047048 -0.028559 -0.027037 0.021485 0.043833 0.052330 0.068955 0.074063 0.076381 0.086153 0.089122 0.095321 0.096677 0.101806 0.105111 0.108017 0.111087 0.115596 0.116216 0.120742 0.124433 0.127774 0.129130 0.134583 0.137685 0.139025 0.144973 0.147150 0.149626 0.154997 0.159137 0.159764 0.163850 0.166015 0.168476 0.172283 0.177200 0.179023 0.182363 0.185668 0.194891 0.199899 0.205895 0.208742 0.211145 0.215038 0.218507 0.220454 0.224652 0.227684 0.235451 0.239150 0.240257 0.244810 0.252982 0.254149 0.257838 0.260591 0.266928 0.269033 0.271680 0.279574 0.281003 0.284917 0.288553 0.298162 0.301216 0.303139 0.307606 0.314708 0.317143 0.321258 0.323529 0.329937 0.331081 0.336598 0.337936 0.341006 0.346618 0.349786 0.357318 0.357559 0.362986 0.363966 0.367625 0.370147 0.372455 0.377367 0.377529 0.382923 0.388405 0.390646 0.395844 0.399135 0.401545 0.409234 0.413992 0.414833 0.421224 0.421457 0.425496 0.431639 0.441019 0.446073 0.454676 0.461622 0.464218 0.470115 0.474724 0.488135 0.490948 0.492989 0.495392 0.505999 0.513769 0.516663 0.519796 0.525529 0.533231 0.536382 0.552166 0.559086 0.574160 0.575934 0.581288 0.588315 0.602045 0.604261 0.613609 0.618858 0.620684 0.627025 0.640377 0.652287 0.654948 0.669300 0.678069 0.693984 0.697178 0.703583 0.710347 0.712720 0.729464 0.736992 0.760196 0.787282 0.799020 0.809548 0.823723 0.829328 0.848264 0.862269 0.871790 0.882207 0.891465 0.897699 0.901994 0.908391 0.914158 0.919295 0.936774 0.938512 0.947424 0.956162 0.967346 0.973185 0.980787 1.000916 1.012902 1.015171 1.018382 1.026557 1.033168 1.041020 1.048752 1.052262 1.067165 1.075733 1.083872 1.089654 1.097713 1.103681 1.111782 1.119595 1.135807 1.143040 1.151520 1.160292 1.165359 1.173355 1.184046 1.193305 1.208106 1.215194 1.215946 1.227535 1.254117 1.266423 1.276851 1.284740 1.298869 1.306893 1.329129 1.348019 1.355611 1.370117 1.399213 1.411876 1.478027 1.492546 1.502394 1.558382 1.602115 1.691496 1.774036 1.805176 1.838949 22.294882 22.325455 22.416147 22.479147 22.510450 22.525164 22.539844 22.550598 22.563934 22.585157 22.603974 22.610210 22.627597 22.633768 22.650480 22.650833 22.653819 22.662190 22.671628 22.678555 22.689429 22.716549 22.765823 22.774612 22.792176 31.515563 31.543146 41.560719 41.576824 41.585012 41.605798 29.115508 29.117554 29.117032 29.117362 22.044968 22.045377 15.955070 15.956865 15.953013 15.959971 15.954046 15.957312 15.958323 15.956447 15.958164 15.951553 15.951530 15.955276 15.955498 15.953695 15.954066 15.955473 15.955809 15.957739 15.954605 15.955990 15.956226 15.954378 15.955856 15.955133 15.954966 2.459140 2.319098 2.363206 2.504072 2.115868 2.093845 1.545212 1.541228 1.593286 1.588960 1.541200 1.658081 1.637487 1.715702 1.615060 1.590860 1.665778 1.647407 1.378809 1.617393 1.560983 1.755944 1.498822 1.463021 1.462784 1.520302 1.395632 1.659685 1.461402 1.288167 1.251645 1.203010 1.296963 1.405015 1.350975 1.378698 1.571054 1.396945 1.358680 1.405992 1.193676 1.308569 1.341638 1.447007 1.416070 1.220141 1.140408 1.280720 1.434397 1.417141 1.323507 1.641252 1.837306 1.458845 1.482518 1.627484 1.357366 1.315768 1.310072 1.192401 1.330746 1.317236 1.416768 1.357375 1.475994 1.386163 1.364897 1.536837 1.990875 1.447726 2.035546 1.607391 1.148886 1.374320 1.788472 2.099430 2.228202 1.888582 2.227920 1.999989 1.692648 1.579528 1.405817 1.446211 1.858785 1.984536 2.007685 2.287100 1.379545 1.439940 1.442667 1.313733 1.329951 1.531860 1.326656 1.567262 1.415041 1.412724 1.338833 1.414712 1.626219 1.316218 1.192949 1.264796 1.508505 1.307943 1.350662 1.336866 1.336370 1.438144 1.241384 1.694695 1.400626 1.618021 1.640475 1.560254 1.411358 1.543435 1.861037 1.487263 1.436797 1.391280 1.326427 1.294278 1.394191 1.402803 1.190549 1.343039 1.262288 1.331557 1.338789 1.541301 1.495236 1.808356 1.539932 1.635019 1.481205 1.566989 1.662681 1.615023 1.417891 1.731853 1.672457 1.723852 1.645114 1.716656 1.459234 1.542893 1.530471 1.828899 1.519169 1.818673 1.960293 1.799530 1.897240 1.843200 1.844689 1.509025 1.561786 1.616413 1.699888 1.598373 1.920128 1.795717 2.029827 1.799677 2.294565 1.859667 1.741770 1.975644 1.724768 2.195175 1.707153 2.295571 1.990706 1.967336 1.939609 1.930003 2.106762 1.923873 1.880687 1.938539 1.824938 2.245145 2.148967 2.279640 1.950267 1.876376 2.034312 2.117799 2.010095 2.050692 2.074259 2.016245 2.223949 2.335539 2.622074 2.218992 2.090614 2.126915 2.384037 2.318435 2.057173 2.304383 2.276009 2.149268 2.117500 2.015523 1.968400 2.033446 2.234851 2.625936 2.441311 2.577036 2.581011 2.083881 2.363998 2.104945 2.037224 2.438041 2.551133 2.295248 2.600159 2.322720 2.429354 2.504601 2.377202 2.475384 2.261302 2.453622 2.362559 2.602426 2.606481 2.590638 2.758516 2.750382 2.845136 2.958446 2.897039 2.868209 2.821809 2.875080 2.941480 2.854873 2.940895 2.936842 2.919017 2.896445 2.886006 2.896923 3.001376 2.943286 2.900345 2.847321 2.902241 2.964169 2.904919 2.881264 2.905731 2.801854 2.803543 2.733072 2.840351 2.731937 2.820668 2.717823 2.786941 2.625337 2.846535 2.762598 2.658136 2.700409 2.762423 2.853884 2.803184 2.729634 2.779439 2.977489 2.934262 3.062723 2.965338 3.068553 3.059259 2.989773 2.839960 2.984370 2.883113 3.009312 3.161524 2.880377 2.857618 3.724809 3.035187 3.069807 3.510673 3.838230 5.177920 5.290644 5.155024 5.434102 57.408390 57.406233 57.408495 57.409095 57.418091 57.410076 57.411454 57.406152 57.403841 57.409253 57.398147 57.401210 57.406163 57.396244 57.400103 57.386150 57.383807 57.383998 57.392613 57.397878 57.402393 57.395194 57.391465 57.382795 57.387810 80.073129 80.070984 105.843763 105.840898 105.845327 105.840156 1.370183719325D+03 PT33623.600S 2017-10-19T07:11:47.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13230 0.85931 0.94254 0.91321 0.98130 1.23481 1.23216 0.15164 0.40848 0.40856 1.13225 0.85955 0.93381 0.91914 1.12298 1.08354 1.26342 0.37949 0.30510 0.46789 1.13237 0.85935 0.96021 0.84969 1.06443 1.27910 1.08921 0.24613 0.44721 0.35343 1.13237 0.85927 0.96229 0.84862 1.28699 1.08408 1.06056 0.41510 0.25806 0.33026 1.15926 0.83098 0.82494 0.69886 1.00826 0.97690 1.07410 0.17032 0.15525 0.29739 1.15925 0.83089 0.82218 0.76558 0.96734 1.00298 1.09127 0.13632 0.12292 0.32763 1.17431 0.81393 0.72325 0.65658 0.89698 0.80695 0.90423 0.09942 0.02550 0.12250 1.17442 0.81394 0.73863 0.59973 0.78279 0.87204 0.90011 0.05903 0.07230 0.11120 1.17455 0.81373 0.75605 0.47054 0.70831 0.87648 0.90782 -0.04057 -0.00017 -0.02371 1.17413 0.81382 0.73129 0.43976 0.89003 0.90244 0.88013 0.04434 -0.09493 0.18689 1.17432 0.81419 0.73100 0.65894 0.83522 0.90833 0.88591 0.10689 0.10788 0.13764 1.17436 0.81357 0.77054 0.34818 0.83803 0.93472 0.79279 -0.07346 0.04481 0.17296 1.17425 0.81426 0.72280 0.62416 0.89840 0.86004 0.91689 0.14930 0.10005 0.19705 1.17451 0.81408 0.79672 0.21533 0.84605 0.86656 0.79745 0.05968 0.07496 0.10261 1.17419 0.81420 0.72605 0.70840 0.91599 0.92201 0.89982 0.20357 0.21546 0.19174 1.17416 0.81426 0.72326 0.70194 0.94640 0.93147 0.86793 0.24973 0.21603 0.13672 1.17421 0.81420 0.72354 0.65622 0.88780 0.90673 0.90288 0.13096 0.16907 0.18464 1.17442 0.81372 0.78459 0.24559 0.87884 0.83752 0.81931 0.14875 0.11733 0.13623 1.17421 0.81375 0.74593 0.46215 0.89601 0.90782 0.85487 -0.16736 -0.01859 0.16083 1.17433 0.81376 0.76171 0.36617 0.94852 0.82918 0.81154 -0.10705 0.05674 0.12942 1.17426 0.81416 0.72351 0.76016 0.80643 0.93358 0.91181 0.11639 0.23036 0.17475 1.17435 0.81397 0.75257 0.55121 0.95434 0.88227 0.79089 0.14495 0.09572 0.21283 1.17428 0.81400 0.74947 0.49902 0.91651 0.90187 0.83281 0.13480 0.05080 0.22207 1.17434 0.81411 0.75014 0.53221 0.90805 0.91356 0.81401 -0.03890 0.17629 0.21949 1.17437 0.81393 0.75865 0.34791 0.85889 0.90830 0.83361 -0.02908 -0.18476 0.00969 1.17439 0.81405 0.75454 0.55362 0.92986 0.89850 0.78878 0.08320 0.08821 0.17961 1.17436 0.81398 0.75438 0.54893 0.87681 0.90883 0.84342 0.21568 0.06763 0.18750 1.17436 0.81401 0.75397 0.52873 0.86117 0.92937 0.84016 0.13034 0.19139 0.15557 1.17438 0.81410 0.75496 0.51670 0.85582 0.93361 0.83386 0.06941 0.16893 0.12101 1.17438 0.81411 0.75568 0.51301 0.86945 0.91348 0.83961 0.18780 -0.00397 0.18057 1.17439 0.81414 0.75573 0.52528 0.86102 0.91657 0.84292 0.12289 0.04633 0.18549 0.49589 0.20328 0.51327 0.26330 0.51359 0.21482 0.51495 0.25133 0.51481 0.24989 0.51573 0.24796 0.51257 0.26072 0.51169 0.26114 0.50665 0.24528 0.51368 0.24684 0.51265 0.26248 0.50153 0.22533 0.50771 0.24216 0.50901 0.24231 0.45359 0.15965 0.49833 0.22996 0.51209 0.25886 0.51215 0.21444 0.52018 0.25544 0.51889 0.24421 0.51780 0.25107 0.51084 0.19076 0.52163 0.25987 0.51973 0.24981 0.51949 0.25064 0.51944 0.24717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O 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 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 -0.264317 -0.467164 -0.281122 -0.237608 -0.196255 -0.226372 -0.223647 -0.124189 0.356977 0.032110 -0.360324 0.183500 -0.457208 0.252045 -0.771437 -0.761891 -0.550263 0.043712 0.170366 0.215659 -0.645399 -0.373090 -0.295633 -0.263303 0.508505 -0.264754 -0.391519 -0.379078 -0.242796 -0.244126 -0.244767 0.300827 0.223427 0.271586 0.233717 0.235302 0.236303 0.226718 0.227172 0.248068 0.239478 0.224872 0.273137 0.250131 0.248676 0.386758 0.271708 0.229053 0.273409 0.224377 0.236903 0.231131 0.298407 0.218497 0.230464 0.229877 0.233389 0.00000 -14.03840 -10.00801 -9.99990 -9.99021 -9.97349 -9.97229 -9.95736 -9.95340 -9.94600 -9.94152 -9.93426 -9.92856 -9.92728 -9.92342 -9.91985 -9.91927 -9.91599 -9.91588 -9.91555 -9.91523 -9.91519 -9.91393 -9.91289 -9.91195 -9.88552 -9.88483 -0.98424 -0.95597 -0.95305 -0.90747 -0.88553 -0.87075 -0.79520 -0.78391 -0.76442 -0.74761 -0.72446 -0.70730 -0.69527 -0.68911 -0.68306 -0.65936 -0.65476 -0.63693 -0.62695 -0.60089 -0.58440 -0.57886 -0.56339 -0.55556 -0.55474 -0.53885 -0.51179 -0.50404 -0.49980 -0.47861 -0.47370 -0.46910 -0.45401 -0.45065 -0.44401 -0.43270 -0.42726 -0.42409 -0.41374 -0.41162 -0.40970 -0.40391 -0.40136 -0.39467 -0.39003 -0.38360 -0.38089 -0.37940 -0.37529 -0.36714 -0.36259 -0.35773 -0.35708 -0.34958 -0.34251 -0.34110 -0.33941 -0.33632 -0.32967 -0.32730 -0.32384 -0.32341 -0.32103 -0.31810 -0.31339 -0.30806 -0.30317 -0.29636 -0.28599 -0.27654 -0.27128 -0.24505 -0.23540 -0.23085 -0.22121 -0.21531 -0.21073 -0.20567 -0.20259 -0.19851 -0.08846 -0.05053 -0.04755 -0.04705 -0.02856 -0.02704 0.02149 0.04383 0.05233 0.06895 0.07406 0.07638 0.08615 0.08912 0.09532 0.09668 0.10181 0.10511 0.10802 0.11109 0.11560 0.11622 0.12074 0.12443 0.12777 0.12913 0.13458 0.13768 0.13903 0.14497 0.14715 0.14963 0.15500 0.15914 0.15976 0.16385 0.16602 0.16848 0.17228 0.17720 0.17902 0.18236 0.18567 0.19489 0.19990 0.20589 0.20874 0.21114 0.21504 0.21851 0.22045 0.22465 0.22768 0.23545 0.23915 0.24026 0.24481 0.25298 0.25415 0.25784 0.26059 0.26693 0.26903 0.27168 0.27957 0.28100 0.28492 0.28855 0.29816 0.30122 0.30314 0.30761 0.31471 0.31714 0.32126 0.32353 0.32994 0.33108 0.33660 0.33794 0.34101 0.34662 0.34979 0.35732 0.35756 0.36299 0.36397 0.36763 0.37015 0.37246 0.37737 0.37753 0.38292 0.38841 0.39065 0.39584 0.39913 0.40155 0.40923 0.41399 0.41483 0.42122 0.42146 0.42550 0.43164 0.44102 0.44607 0.45468 0.46162 0.46422 0.47011 0.47472 0.48813 0.49095 0.49299 0.49539 0.50600 0.51377 0.51666 0.51980 0.52553 0.53323 0.53638 0.55217 0.55909 0.57416 0.57593 0.58129 0.58831 0.60204 0.60426 0.61361 0.61886 0.62068 0.62702 0.64038 0.65229 0.65495 0.66930 0.67807 0.69398 0.69718 0.70358 0.71035 0.71272 0.72946 0.73699 0.76020 0.78728 0.79902 0.80955 0.82372 0.82933 0.84826 0.86227 0.87179 0.88221 0.89146 0.89770 0.90199 0.90839 0.91416 0.91929 0.93677 0.93851 0.94742 0.95616 0.96735 0.97318 0.98079 1.00092 1.01290 1.01517 1.01838 1.02656 1.03317 1.04102 1.04875 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1.34E-5 -6.1322514,6.1171509,0.0151005,4.3712718,6.751793,-9.7309491 C01 [X(C25H26N2O4)] -2.0771794 0.7837929 1.2318823 @ -0.000017623 -0.000022270 -0.000012325 0.000031666 0.000011863 -0.000036909 -0.000003485 0.000002551 -0.000012838 -0.000008652 -0.000009767 -0.000013340 -0.000004982 -0.000004249 -0.000012189 -0.000001229 -0.000011670 -0.000017986 0.000003111 -0.000001066 -0.000004444 -0.000034816 0.000010220 0.000013661 0.000009314 0.000004068 0.000009637 -0.000013182 0.000008371 -0.000014618 0.000027546 -0.000007571 0.000002440 0.000026175 0.000015478 0.000018075 -0.000010933 -0.000001944 -0.000013647 0.000021881 0.000013547 0.000043204 -0.000004663 0.000001594 -0.000010754 0.000003432 0.000009050 -0.000019843 0.000000083 -0.000002205 -0.000010012 -0.000004531 0.000011145 0.000027456 -0.000015814 -0.000003694 -0.000005043 -0.000001023 -0.000002156 0.000001040 -0.000005427 0.000016820 -0.000017053 0.000001131 -0.000003093 -0.000001731 0.000003251 -0.000001180 0.000005585 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0.000007295 0.000005779 0.000000019 -0.000002038 0.000001464 -0.000001546 -0.000001443 0.000000049 0.000001913 -0.000010512 -0.000002795 0.000002458 0.000001706 0.000002656 0.000002096 0.000004624 0.000009498 -0.000000651 -0.000004690 0.000009323 0.000005074 -0.000002868 0.000011064 392.27849999999967 AuxInfo=1/0/N:15,16,31,29,30,24,26,13,27,28,22,23,17,11,21,25,19,20,14,10,7,12,8,18,9,5,6,3,2,4,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.3,24.3,28.1,30.1/rA:57OOO1O1NNCCCC3CC3CC3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s1s8;s7;s5;s1s10;s11;s3s5;s9;s9;s13s14;s4s6s10;s12;s6s19;s6;s19;s20;s22;s21;s23s24;s25;s25;s27;s28;s29s30;s7;s8;s11;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s2;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192297 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.27849999999967 0 1 AuxInfo=1/0/N:15,16,31,29,30,24,26,13,27,28,22,23,17,11,21,25,19,20,14,10,7,12,8,18,9,5,6,3,2,4,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.3,24.3,28.1,30.1/rA:57OOO1O1NNCCCC3CC3CC3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s1s8;s7;s5;s1s10;s11;s3s5;s9;s9;s13s14;s4s6s10;s12;s6s19;s6;s19;s20;s22;s21;s23s24;s25;s25;s27;s28;s29s30;s7;s8;s11;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s2;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24310.inp" -scrdir="/scratch/" chk=000192297-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 000192297 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 16 16 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 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000060 0.076572 0.022922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3141.5486637988 362 848 362 111 111 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 57 57 57 1.00e+00 60 F C25H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.27849999999967 AuxInfo=1/0/N:15,16,31,29,30,24,26,13,27,28,22,23,17,11,21,25,19,20,14,10,7,12,8,18,9,5,6,3,2,4,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,22.3,24.3,28.1,30.1/rA:57OOO1O1NNCCCC3CC3CC3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s1s8;s7;s5;s1s10;s11;s3s5;s9;s9;s13s14;s4s6s10;s12;s6s19;s6;s19;s20;s22;s21;s23s24;s25;s25;s27;s28;s29s30;s7;s8;s11;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s2;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2113541 0.1128219 0.0821813 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= 28441 NPrTT= 145720 LenC2= 23895 LenP2D= 72314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.34D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 346 346 346 346 346 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1376.37880621971 -1375.80122634838 0.577579871335 -1376.55730151452 -0.756075166149 -1376.75914064231 -0.201839127789 -1376.89990366434 -0.140763022024 -1376.93387690119 -0.033973236849 -1376.93627511968 -0.002398218497 -1376.93712600229 -0.000850882611 -1376.93725429010 -0.000128287810 -1376.93726923125 -0.000014941146 -1376.93761349540 -0.000344264152 -1376.93763432129 -0.000020825891 -1376.93762601870 0.000008302594 -1376.93763554285 -0.000009524150 -1376.93763588075 -0.000000337901 -1376.93763588554 -0.000000004793 -1376.93763588593 -0.000000000382 -1376.93763588606 -0.000000000138 -1376.93763588609 -0.000000000024 -1376.93763589 19 1.370183899182e+03 -9.491701831724e+03 3.603031632857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416740 IEndB= 416740 NGot= 402653184 MDV= 402384491 LenX= 402384491 LenY= 402253006 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652248 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= 720000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 6.57D+02 1.10D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 2.70D+02 2.19D+00. 171 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 8.35D-01 5.20D-02. 171 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 4.32D-04 9.46D-04. 120 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 8.93D-08 1.83D-05. 12 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 9.69D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 5.66D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 819 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.574 11.390 315.909 -7.023 -13.619 209.379 645.296 50.520 599.722 -16.212 -85.033 428.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20400.500S 2017-10-19T08:37:10.000+02:00 -18.80365 -18.74162 -18.73630 -18.73196 -14.06245 -14.03840 -10.00801 -9.99990 -9.99021 -9.97349 -9.97229 -9.95735 -9.95340 -9.94600 -9.94152 -9.93425 -9.92855 -9.92728 -9.92340 -9.91984 -9.91926 -9.91598 -9.91589 -9.91555 -9.91523 -9.91519 -9.91393 -9.91290 -9.91195 -9.88553 -9.88483 -0.98424 -0.95597 -0.95305 -0.90747 -0.88552 -0.87074 -0.79520 -0.78391 -0.76441 -0.74761 -0.72446 -0.70730 -0.69527 -0.68911 -0.68306 -0.65935 -0.65476 -0.63693 -0.62695 -0.60089 -0.58440 -0.57886 -0.56339 -0.55556 -0.55474 -0.53885 -0.51179 -0.50404 -0.49980 -0.47861 -0.47370 -0.46909 -0.45401 -0.45065 -0.44401 -0.43270 -0.42726 -0.42409 -0.41374 -0.41162 -0.40970 -0.40391 -0.40136 -0.39467 -0.39003 -0.38361 -0.38089 -0.37941 -0.37529 -0.36714 -0.36259 -0.35773 -0.35708 -0.34958 -0.34250 -0.34110 -0.33941 -0.33632 -0.32967 -0.32730 -0.32384 -0.32341 -0.32103 -0.31810 -0.31340 -0.30806 -0.30317 -0.29636 -0.28599 -0.27654 -0.27128 -0.24505 -0.23540 -0.23086 -0.22121 -0.21531 -0.21073 -0.20567 -0.20259 -0.19852 -0.08847 -0.05053 -0.04755 -0.04705 -0.02856 -0.02704 0.02149 0.04384 0.05234 0.06896 0.07406 0.07637 0.08615 0.08913 0.09531 0.09669 0.10181 0.10511 0.10802 0.11109 0.11560 0.11621 0.12074 0.12443 0.12778 0.12912 0.13458 0.13769 0.13902 0.14498 0.14714 0.14963 0.15500 0.15915 0.15976 0.16385 0.16602 0.16848 0.17228 0.17719 0.17901 0.18235 0.18566 0.19488 0.19991 0.20590 0.20873 0.21113 0.21504 0.21850 0.22043 0.22465 0.22768 0.23545 0.23914 0.24027 0.24478 0.25297 0.25415 0.25783 0.26060 0.26694 0.26905 0.27169 0.27957 0.28101 0.28492 0.28856 0.29818 0.30122 0.30312 0.30762 0.31473 0.31714 0.32126 0.32355 0.32994 0.33109 0.33660 0.33794 0.34102 0.34661 0.34979 0.35733 0.35756 0.36298 0.36397 0.36760 0.37015 0.37250 0.37739 0.37755 0.38294 0.38841 0.39066 0.39583 0.39913 0.40155 0.40924 0.41402 0.41485 0.42121 0.42145 0.42550 0.43164 0.44102 0.44608 0.45468 0.46163 0.46421 0.47010 0.47472 0.48812 0.49094 0.49299 0.49539 0.50600 0.51378 0.51667 0.51979 0.52551 0.53323 0.53639 0.55216 0.55910 0.57417 0.57590 0.58129 0.58831 0.60203 0.60426 0.61360 0.61884 0.62067 0.62701 0.64036 0.65228 0.65494 0.66926 0.67806 0.69398 0.69718 0.70359 0.71036 0.71271 0.72946 0.73700 0.76020 0.78726 0.79900 0.80953 0.82374 0.82934 0.84827 0.86229 0.87180 0.88221 0.89147 0.89771 0.90199 0.90840 0.91416 0.91931 0.93677 0.93851 0.94745 0.95617 0.96736 0.97318 0.98080 1.00091 1.01291 1.01518 1.01839 1.02655 1.03317 1.04103 1.04874 1.05224 1.06717 1.07574 1.08388 1.08965 1.09771 1.10367 1.11178 1.11960 1.13582 1.14306 1.15151 1.16029 1.16536 1.17335 1.18407 1.19331 1.20812 1.21520 1.21591 1.22755 1.25412 1.26642 1.27685 1.28475 1.29885 1.30689 1.32913 1.34800 1.35561 1.37011 1.39921 1.41187 1.47802 1.49254 1.50239 1.55836 1.60210 1.69152 1.77403 1.80517 1.83895 22.29489 22.32546 22.41615 22.47915 22.51045 22.52516 22.53984 22.55060 22.56394 22.58516 22.60397 22.61021 22.62760 22.63377 22.65048 22.65083 22.65382 22.66219 22.67163 22.67855 22.68943 22.71656 22.76583 22.77461 22.79218 31.51556 31.54315 41.56072 41.57683 41.58502 41.60579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O 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 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 -0.273023 -0.471359 -0.323977 -0.271844 -0.165768 -0.251415 -0.239929 -0.081088 0.320498 0.038694 -0.352014 0.148853 -0.455762 0.272473 -0.743357 -0.738559 -0.534091 0.035902 0.188300 0.216703 -0.592657 -0.374757 -0.321029 -0.261083 0.521431 -0.246580 -0.354840 -0.444313 -0.238004 -0.220766 -0.244535 0.306278 0.203127 0.259161 0.234244 0.231614 0.230960 0.220239 0.220372 0.256330 0.234476 0.220758 0.266488 0.250114 0.251557 0.379992 0.289682 0.241886 0.275537 0.265277 0.234651 0.231146 0.235284 0.234242 0.225887 0.228024 0.230568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 C C C -0.273023 -0.091366 -0.323977 -0.271844 -0.165768 -0.251415 0.066349 0.122039 0.320498 0.038694 0.141391 0.148853 0.006812 0.272473 -0.046415 -0.016837 -0.032421 0.035902 0.188300 0.216703 -0.061089 -0.099220 -0.055752 -0.026432 0.521431 -0.015434 -0.119556 -0.210070 -0.012116 0.007258 -0.013967 0.00000 2.12646936e+00 6.20788603e-01 -1.24093094e+00 3.70574082e+02 1.13899898e+01 3.15909420e+02 -7.02349574e+00 -1.36187158e+01 2.09378788e+02 -7.9121 -5.2087 -0.0007 -0.0003 0.0004 5.0215 19.6139 24.0432 26.0344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9136 23.7639 25.9132 33.9512 51.6255 64.1494 74.1456 89.5938 113.0147 129.9540 149.7885 161.2785 169.3512 184.3878 185.0218 189.6143 197.3074 220.1177 223.8084 231.5817 237.1657 278.9725 300.1065 315.2871 319.5322 332.7783 342.2506 365.0729 387.4898 401.8099 403.6723 438.5037 446.0916 452.8993 464.5887 491.5363 501.7243 526.0396 538.5666 545.5085 558.1593 585.1121 604.3954 615.9421 634.4151 640.9484 656.1378 667.0216 683.7608 698.5643 704.8313 729.7380 737.2335 751.6612 755.6338 763.9594 769.6514 803.8027 811.4466 841.3566 851.7685 853.5381 864.7190 870.5453 902.5428 905.9441 927.4052 934.8620 937.4082 955.7572 961.4240 975.5898 977.4953 990.0469 991.6988 995.5684 1003.0117 1016.5717 1022.4905 1026.2544 1033.3353 1040.4871 1055.6020 1062.7417 1077.6162 1083.2873 1105.1045 1112.9368 1136.4079 1151.7416 1172.3042 1173.1110 1181.6129 1185.7354 1188.0071 1197.3152 1207.6538 1211.0476 1222.9661 1226.4865 1258.1261 1260.0182 1281.1790 1283.7427 1291.1356 1292.7132 1300.1832 1314.0432 1316.8422 1332.8099 1339.2573 1349.6307 1371.5713 1372.7328 1376.3922 1387.3545 1388.8491 1404.5341 1406.6661 1440.7656 1446.3597 1454.5089 1456.3875 1458.0563 1460.6661 1464.0962 1476.1050 1477.5404 1484.3405 1489.7225 1492.5043 1498.1689 1551.5495 1568.3278 1595.2034 1598.9873 1607.1172 1615.4951 1626.0849 2927.1628 2978.6248 2991.7257 2995.6367 2998.6287 2999.4172 3010.6846 3021.1395 3045.6415 3059.3043 3089.4758 3091.0979 3095.6382 3101.4358 3109.2597 3110.8855 3113.6813 3118.5123 3124.3076 3136.6166 3138.0794 3146.9152 3157.1695 3164.3741 3176.8623 3185.6396 4.3774 5.2590 4.5265 5.3488 5.3702 4.6663 4.1758 4.4430 5.4158 4.2687 3.4239 3.3145 2.9140 2.0748 2.2136 1.5585 4.6513 3.6946 3.2008 1.8442 2.3606 4.8214 3.5123 5.2060 3.7054 4.5652 4.0759 5.8089 4.5073 2.8399 3.5497 4.7772 3.9685 3.8393 3.3597 4.0143 4.8083 4.4296 4.9009 4.7933 2.9736 5.9236 4.9178 6.3215 3.2408 5.4292 5.3846 6.0921 5.9047 4.3145 2.2071 3.3399 2.2894 2.7210 1.1401 2.8209 1.5659 3.9326 3.8551 3.1625 1.2625 2.5505 3.1029 1.4920 1.7842 1.4959 2.5127 1.6560 1.8957 3.3185 1.3683 1.4325 2.3678 5.6811 1.3528 1.3392 1.5055 3.1024 4.0453 2.3712 2.7878 3.2795 2.0707 3.1918 1.6990 1.7648 2.9418 2.4385 2.2408 1.5353 1.1670 1.2127 2.3608 1.1128 1.4034 1.3846 2.5028 2.7749 1.5729 1.4139 1.5251 2.6978 1.5333 1.7096 1.8737 2.7759 1.5405 1.3532 1.3484 1.4954 1.4149 1.4354 1.7711 1.5756 2.4283 3.6263 1.2802 3.3974 5.1934 2.0645 2.3479 1.0994 1.0833 1.2476 1.3122 1.0571 1.0943 1.0992 2.2242 1.0966 2.3542 1.2031 7.8250 7.5656 6.1101 7.0780 8.1081 6.0801 7.5170 1.0834 1.0825 1.0586 1.0354 1.0369 1.0569 1.0655 1.0653 1.1020 1.1043 1.0995 1.1004 1.0996 1.1022 1.0997 1.0881 1.0957 1.0742 1.0855 1.0907 1.0868 1.0958 1.0913 1.1014 1.0957 1.0961 0.0009 0.0017 0.0018 0.0036 0.0084 0.0113 0.0135 0.0210 0.0408 0.0425 0.0453 0.0508 0.0492 0.0416 0.0446 0.0330 0.1067 0.1055 0.0945 0.0583 0.0782 0.2211 0.1864 0.3049 0.2229 0.2979 0.2813 0.4561 0.3987 0.2701 0.3408 0.5412 0.4653 0.4640 0.4273 0.5714 0.7131 0.7222 0.8375 0.8404 0.5458 1.1949 1.0584 1.4130 0.7685 1.3141 1.3658 1.5970 1.6265 1.2405 0.6460 1.0479 0.7331 0.9058 0.3835 0.9700 0.5465 1.4970 1.4956 1.3190 0.5397 1.0948 1.3670 0.6662 0.8563 0.7234 1.2733 0.8527 0.9815 1.7860 0.7452 0.8033 1.3330 3.2809 0.7839 0.7820 0.8924 1.8890 2.4918 1.4714 1.7538 2.0918 1.3594 2.1239 1.1625 1.2202 2.1167 1.7796 1.7050 1.1999 0.9449 0.9833 1.9421 0.9218 1.1670 1.1694 2.1506 2.3978 1.3861 1.2531 1.4223 2.5236 1.4829 1.6600 1.8404 2.7331 1.5343 1.3767 1.3777 1.5651 1.4953 1.5404 1.9631 1.7493 2.7104 4.1123 1.4549 3.9488 6.0546 2.5249 2.8939 1.3703 1.3538 1.5628 1.6495 1.3350 1.4048 1.4138 2.8873 1.4339 3.0897 1.5910 11.0986 10.9640 9.1607 10.6622 12.3386 9.3492 11.7107 5.4691 5.6585 5.5825 5.4744 5.4935 5.6024 5.6900 5.7289 6.0227 6.0892 6.1833 6.1948 6.2083 6.2465 6.2641 6.2042 6.2591 6.1550 6.2428 6.3225 6.3057 6.3940 6.4090 6.4979 6.5151 6.5539 0.1612 0.0757 0.0467 0.6804 0.5351 3.4473 1.5386 0.5250 0.2514 0.8649 1.0204 9.8741 2.7228 1.7160 0.2131 0.7080 2.8234 7.9233 3.1580 0.2930 1.0212 1.3741 0.3252 5.3805 8.2211 1.6495 9.4844 2.8724 10.4613 0.4017 4.2090 5.4539 3.6266 12.7244 0.5401 10.9060 6.5638 3.3691 17.1153 7.7453 5.0417 5.8082 4.8032 0.5895 5.8012 8.6298 4.4187 3.3490 25.0848 4.9008 50.3257 16.2494 26.0809 37.5776 81.4408 24.2016 71.4467 9.0593 12.3384 7.3241 0.7564 4.5888 12.7189 0.7436 8.6589 7.5244 12.6766 4.3109 6.8960 1.1984 2.0812 3.3833 52.5868 0.2134 0.2694 0.1570 13.6551 3.1670 17.1755 4.6588 47.2915 7.7620 23.8381 7.4606 3.1857 42.5075 118.6949 103.0717 17.4698 10.2212 2.8219 3.4653 19.2491 2.0980 15.3718 5.6190 22.4784 3.8988 31.4754 0.4889 22.4284 59.7305 32.2424 173.3057 8.3672 6.0152 6.5688 45.6297 5.9616 5.2147 10.4819 12.3624 35.2888 52.8257 73.1636 3.4408 13.4188 52.5398 20.6772 3.8936 13.1960 17.6516 17.4723 58.4514 180.2550 4.1276 29.1424 12.4696 18.7171 20.5402 67.0972 32.0531 203.8740 60.5836 1.6918 237.5510 202.2602 17.5364 124.0697 38.3205 7.1900 38.2120 18.7510 12.7542 36.3542 14.9212 32.4931 19.9947 10.0118 19.9713 14.4846 45.9432 27.7619 2.0045 9.0038 90.7239 367.2261 2.6023 11.0801 3.9025 41.9651 14.3843 23.7958 9.6300 10.2687 8 8 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 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 0.02 0.01 -0.02 -0.01 0.00 -0.12 0.01 0.02 0.10 -0.03 -0.01 0.01 -0.01 -0.01 0.04 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.07 0.00 0.00 -0.06 -0.01 0.00 0.00 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.02 -0.06 0.10 0.00 -0.01 0.09 0.03 0.00 -0.10 -0.04 0.01 -0.07 0.00 -0.03 0.14 -0.02 -0.01 0.01 0.01 0.00 0.03 0.01 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