Gaussian 09 GINC-KIMIK2075 CBGUSER 000052888 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:21,14,15,9,10,20,19,18,17,16,13,12,11,8,7,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:18.3,20.2/rA:59NN2CCC3CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s1;s5;s7;s3;s3;s8;s11;s12;s6;s6;s13;s16;s17;s18;s19;s20;s4;s4;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16729.inp" -scrdir="/scratch/" chk=000052888.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052888 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 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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 1 1 1 2 2 3 3 3 4 4 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 6 3 5 4 9 10 22 23 7 14 15 24 8 25 26 11 27 28 29 30 31 32 33 34 12 35 36 13 37 38 16 39 40 41 42 43 44 45 46 17 47 48 18 49 50 19 51 52 20 53 54 21 55 56 57 58 59 1.4426 1.3693 1.4392 1.5008 1.3099 1.5501 1.5307 1.5278 1.0952 1.0946 1.4975 1.523 1.5232 1.0954 1.5247 1.0933 1.0965 1.5305 1.0977 1.0974 1.0959 1.096 1.0954 1.0953 1.096 1.0958 1.53 1.0971 1.0972 1.5304 1.0967 1.0967 1.5298 1.0968 1.0968 1.0952 1.0953 1.0954 1.0958 1.0958 1.0955 1.5297 1.0967 1.0968 1.5305 1.0967 1.0969 1.5303 1.0965 1.0968 1.5302 1.0972 1.0971 1.5206 1.0966 1.0965 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 4 4 5 3 2 2 2 4 4 9 1 1 1 3 3 22 1 1 2 1 1 1 14 14 15 5 5 5 8 8 25 7 7 7 11 11 27 3 3 3 29 29 30 3 3 3 32 32 33 8 8 8 12 12 35 11 11 11 13 13 37 12 12 12 16 16 39 6 6 6 41 41 42 6 6 6 44 44 45 13 13 13 17 17 47 16 16 16 18 18 49 17 17 17 19 19 51 18 18 18 20 20 53 19 19 19 21 21 55 20 20 20 57 57 58 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 20 20 20 20 20 20 21 21 21 21 21 21 5 6 6 5 4 9 10 9 10 10 3 22 23 22 23 23 2 7 7 14 15 24 15 24 24 8 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 20 53 54 53 54 54 21 55 56 55 56 56 57 58 59 58 59 59 109.4371 121.3496 127.9116 104.515 106.8677 107.8284 108.2313 111.4876 111.6193 110.6061 101.286 111.0214 112.7775 111.5603 111.3023 108.7899 116.7888 122.4476 120.7619 109.2434 109.509 110.421 111.3634 109.0921 107.1964 109.5788 110.9735 108.3791 111.1142 109.7585 106.9622 113.3834 109.3928 109.554 109.0936 109.0955 106.0596 111.0592 111.1711 111.175 107.1571 108.0615 108.0509 111.1504 111.1014 111.1039 108.0953 108.1137 107.1126 113.3317 109.058 108.9473 109.3082 109.2015 106.7854 111.2203 109.419 109.5645 109.7481 109.613 107.1875 111.3231 109.4845 109.6516 109.6455 109.4804 107.1626 110.4857 112.0886 111.2031 107.5714 107.7729 107.5306 111.2298 110.1447 112.5164 107.6082 108.1713 106.9553 111.334 109.6509 109.4753 109.6234 109.5136 107.1494 111.3315 109.6325 109.4893 109.6361 109.4999 107.1578 111.2248 109.7229 109.6431 109.5774 109.3937 107.1902 113.347 109.3304 109.1839 108.945 109.0749 106.7477 113.5523 109.305 109.3145 108.7579 108.8653 106.8263 110.8609 110.881 110.355 108.2894 108.1828 108.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 5 5 5 3 3 2 2 2 9 9 9 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 1 1 1 2 2 2 1 1 1 15 15 15 24 24 24 1 1 1 14 14 14 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 47 47 47 48 48 48 16 16 16 49 49 49 50 50 50 17 17 17 51 51 51 52 52 52 18 18 18 53 53 53 54 54 54 19 19 19 55 55 55 56 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 3 3 3 5 5 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 22 23 3 22 23 2 7 2 7 14 15 24 14 15 24 4 9 10 1 7 1 22 23 1 22 23 1 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 25 26 8 25 26 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 11 27 28 11 27 28 11 27 28 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 16 39 40 16 39 40 16 39 40 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 51 52 19 51 52 19 51 52 20 53 54 20 53 54 20 53 54 21 55 56 21 55 56 21 55 56 57 58 59 57 58 59 57 58 59 -9.55 109.0138 -128.6007 -177.4931 -58.9294 63.4562 5.8157 -173.7257 172.7479 -6.7935 76.6314 -45.5783 -163.392 -88.9108 148.8794 31.0658 -7.3576 112.6154 -127.7037 1.3218 -179.1285 10.1854 -107.9895 130.2884 -107.4078 134.4173 12.6952 128.338 10.1632 -111.559 59.3103 -59.9063 179.6709 176.322 57.1054 -63.3174 -58.8554 -178.072 61.5052 179.2744 58.859 -60.2853 61.9416 -58.4738 -177.618 -62.8061 176.7785 57.6343 -91.3806 31.699 148.8667 89.0958 -147.8247 -30.6569 177.0851 -62.9534 57.4519 -61.8263 58.1353 178.5405 56.2944 176.2559 -63.3388 -53.8287 -173.0498 67.7193 -174.762 66.017 -53.214 65.9821 -53.239 -172.4699 -179.064 -57.0569 58.8083 57.9397 179.9469 -64.188 -60.16 61.8472 177.7123 178.9467 -59.049 57.1591 56.773 178.7772 -65.0146 -58.6708 63.3335 179.5416 -178.7178 59.869 -57.3766 59.4176 -61.9955 -179.2411 -57.0724 -178.4855 64.2689 -178.6339 59.9708 -57.3334 -57.4131 -178.8084 63.8873 60.0533 -61.3421 -178.6463 -178.6435 59.8695 -57.4129 -57.3421 -178.8291 63.8885 59.9562 -61.5308 -178.8132 178.6623 -59.8489 57.4412 -59.8348 61.6541 178.9441 57.454 178.9429 -63.7671 -178.6299 59.9642 -57.5084 59.8834 -61.5226 -178.9952 -57.415 -178.8209 63.7065 179.0149 57.2689 -59.1785 -59.4942 178.7597 62.3123 57.7474 -63.9986 179.554 178.9291 57.3023 -59.299 -59.1096 179.2635 62.6623 57.0616 -64.5652 178.8335 60.1353 -60.1837 179.9743 -177.9332 61.7478 -58.0942 -61.8863 177.7947 57.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 346 354 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 100236 LenC2= 14700 LenP2D= 44483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.06D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00258 0.00315 0.00363 0.00364 0.00366 0.00368 0.00370 0.00373 0.00374 0.00395 0.00400 0.00436 0.00454 0.00467 0.00493 0.00594 0.01179 0.01832 0.02379 0.03453 0.03455 0.03457 0.03461 0.03466 0.03470 0.03514 0.03537 0.03607 0.04076 0.04292 0.04368 0.04556 0.04780 0.04811 0.04812 0.04813 0.04816 0.04817 0.04858 0.04874 0.04877 0.05085 0.05496 0.05533 0.05537 0.05549 0.05554 0.05587 0.05609 0.05646 0.05681 0.05685 0.05701 0.05733 0.05868 0.06105 0.08034 0.08358 0.08438 0.08444 0.08448 0.08462 0.08465 0.08470 0.08471 0.08488 0.08868 0.08989 0.09511 0.12194 0.12275 0.12281 0.12289 0.12299 0.12302 0.12305 0.12306 0.12333 0.12949 0.13978 0.15673 0.15907 0.15979 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 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A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.80945 2.67085 2.79723 2.86497 2.49798 2.97764 2.92715 2.91096 2.10071 2.08767 2.85496 2.93579 2.91896 2.09125 2.93634 2.09496 2.08560 2.91849 2.09302 2.09560 2.08612 2.08888 2.09176 2.09144 2.08747 2.08653 2.92041 2.09899 2.09729 2.92031 2.09821 2.09753 2.92034 2.09788 2.09843 2.08920 2.08899 2.08825 2.08668 2.08820 2.08912 2.92021 2.09823 2.09807 2.92062 2.09835 2.09806 2.92028 2.09831 2.09828 2.92152 2.09819 2.09838 2.91783 2.09637 2.09635 2.09105 2.09108 2.08946 1.87320 2.12514 2.17782 1.86706 1.83154 1.87848 1.91553 1.93540 1.96322 1.93501 1.78726 1.93872 1.94825 1.94165 1.95575 1.89177 2.02179 2.12536 2.13396 1.96453 1.93215 1.85613 1.94351 1.88500 1.87766 1.97439 1.93706 1.86062 1.90943 1.90573 1.87317 1.96065 1.89377 1.92130 1.91650 1.91159 1.85708 1.91633 1.92963 1.93717 1.88558 1.89823 1.89581 1.93852 1.93108 1.91853 1.89685 1.89457 1.88300 1.97571 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-0.00088 -0.00075 0.00035 0.00035 0.00037 0.00044 0.00044 0.00046 0.00036 0.00036 0.00037 0.00014 0.00016 0.00016 0.00013 0.00015 0.00015 0.00021 0.00023 0.00024 0.00044 0.00051 0.00042 0.00030 0.00037 0.00028 0.00033 0.00031 0.00031 0.00029 0.00028 0.00028 0.00027 0.00026 0.00026 0.00008 0.00009 0.00007 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00053 0.00054 0.00055 0.00048 0.00050 0.00051 0.00053 0.00054 0.00055 0.00038 0.00039 0.00037 0.00033 0.00034 0.00033 0.00041 0.00042 0.00040 -0.00013 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00013 -0.00010 -0.00013 -0.00023 -0.00022 -0.00026 -0.00026 -0.00026 -0.00029 -0.00024 -0.00023 -0.00027 -0.00031 -0.00028 -0.00032 -0.00032 -0.00029 -0.00032 -0.00028 -0.00025 -0.00029 -0.00016 -0.00019 -0.00015 -0.00018 -0.00021 -0.00017 -0.00015 -0.00019 -0.00014 -0.00010 -0.00007 -0.00010 -0.00006 -0.00004 -0.00007 -0.00011 -0.00008 -0.00011 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 2.80938 2.67085 2.79725 2.86486 2.49797 2.97771 2.92717 2.91099 2.10069 2.08769 2.85497 2.93577 2.91893 2.09124 2.93631 2.09496 2.08560 2.91852 2.09301 2.09560 2.08612 2.08888 2.09177 2.09144 2.08748 2.08652 2.92041 2.09899 2.09729 2.92032 2.09820 2.09752 2.92036 2.09787 2.09841 2.08920 2.08899 2.08824 2.08668 2.08820 2.08912 2.92024 2.09821 2.09806 2.92063 2.09834 2.09805 2.92030 2.09830 2.09826 2.92152 2.09819 2.09837 2.91783 2.09637 2.09634 2.09105 2.09107 2.08947 1.87330 2.12506 2.17780 1.86716 1.83157 1.87859 1.91550 1.93538 1.96320 1.93494 1.78732 1.93879 1.94826 1.94171 1.95563 1.89171 2.02174 2.12538 2.13398 1.96451 1.93213 1.85618 1.94351 1.88500 1.87763 1.97443 1.93705 1.86059 1.90946 1.90574 1.87311 1.96067 1.89381 1.92134 1.91649 1.91154 1.85705 1.91638 1.92966 1.93716 1.88554 1.89823 1.89578 1.93853 1.93109 1.91853 1.89682 1.89458 1.88299 1.97576 1.91017 1.90564 1.90596 1.90797 1.85441 1.97629 1.90760 1.90671 1.90744 1.90780 1.85401 1.97905 1.90666 1.90722 1.90708 1.90601 1.85362 1.92827 1.94053 1.93599 1.87963 1.88992 1.88758 1.93213 1.92480 1.94014 1.89550 1.89022 1.87952 1.97784 1.90690 1.90693 1.90713 1.90724 1.85369 1.97893 1.90700 1.90712 1.90621 1.90697 1.85342 1.97895 1.90665 1.90678 1.90680 1.90698 1.85350 1.97822 1.90860 1.90822 1.90590 1.90536 1.85338 1.97264 1.90440 1.90472 1.91229 1.91203 1.85396 1.93681 1.93697 1.94736 1.87739 1.88129 1.88119 -0.25530 1.81908 -2.35051 -2.93661 -0.86222 1.25137 0.16197 -3.04764 2.82573 -0.38387 1.19188 -0.99584 -3.03048 -1.40723 2.68823 0.65359 -0.18340 1.87903 -2.29677 0.02142 -3.05180 0.26405 -1.80828 2.35413 -1.75951 2.45134 0.33056 2.34574 0.27341 -1.84737 0.98894 -1.08990 3.08825 2.98318 0.90434 -1.20069 -1.10618 3.09817 0.99313 3.13154 1.02332 -1.05460 1.09948 -1.00873 -3.08666 -1.07869 3.09628 1.01836 -1.27091 0.88313 2.91748 1.79828 -2.33086 -0.29651 3.05861 -1.13855 0.96263 -1.04307 1.04297 -3.13904 1.01484 3.10087 -1.08114 -0.94777 -3.04594 1.15388 3.13591 1.03774 -1.04563 1.07356 -1.02460 -3.10797 -3.08962 -0.96744 1.05833 1.02440 -3.13661 -1.11084 -1.02083 1.10135 3.12712 -3.13224 -1.00185 1.02125 1.04176 -3.11103 -1.08793 -0.99147 1.13892 -3.12116 -3.13212 1.02028 -1.00151 1.01832 -1.11247 -3.13425 -1.00373 -3.13452 1.12688 -3.13065 1.02100 -1.00008 -0.99977 -3.13130 1.13080 1.02254 -1.10900 -3.13008 -3.13801 1.01423 -1.00690 -1.00671 -3.13765 1.12440 1.01394 -1.11701 -3.13814 -3.13461 -1.00403 1.01694 -1.00379 1.12679 -3.13543 1.01765 -3.13496 -1.11399 3.14105 1.00996 -1.01072 1.01003 -1.12106 3.14144 -1.01041 -3.14150 1.12100 -3.13840 1.01393 -1.00851 -1.00739 -3.13825 1.12250 1.01349 -1.11737 -3.13981 3.13878 1.00656 -1.01230 -1.01205 3.13892 1.12006 1.00729 -1.12492 3.13941 1.04015 -1.04636 3.13850 -3.11525 1.08143 -1.01690 -1.08787 3.10881 1.01048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003209 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.429046e-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 1 1 1 2 2 3 3 3 4 4 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 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 6 3 5 4 9 10 22 23 7 14 15 24 8 25 26 11 27 28 29 30 31 32 33 34 12 35 36 13 37 38 16 39 40 41 42 43 44 45 46 17 47 48 18 49 50 19 51 52 20 53 54 21 55 56 57 58 59 1.4867 1.4134 1.4802 1.5161 1.3219 1.5757 1.549 1.5404 1.1116 1.1047 1.5108 1.5536 1.5446 1.1066 1.5538 1.1086 1.1037 1.5444 1.1076 1.1089 1.1039 1.1054 1.1069 1.1067 1.1046 1.1041 1.5454 1.1107 1.1098 1.5454 1.1103 1.11 1.5454 1.1101 1.1104 1.1056 1.1054 1.1051 1.1042 1.105 1.1055 1.5453 1.1103 1.1103 1.5455 1.1104 1.1102 1.5453 1.1104 1.1104 1.546 1.1103 1.1104 1.544 1.1094 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 4 4 5 3 2 2 2 4 4 9 1 1 1 3 3 22 1 1 2 1 1 1 14 14 15 5 5 5 8 8 25 7 7 7 11 11 27 3 3 3 29 29 30 3 3 3 32 32 33 8 8 8 12 12 35 11 11 11 13 13 37 12 12 12 16 16 39 6 6 6 41 41 42 6 6 6 44 44 45 13 13 13 17 17 47 16 16 16 18 18 49 17 17 17 19 19 51 18 18 18 20 20 53 19 19 19 21 21 55 20 20 20 57 57 58 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 20 20 20 20 20 20 21 21 21 21 21 21 5 6 6 5 4 9 10 9 10 10 3 22 23 22 23 23 2 7 7 14 15 24 15 24 24 8 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 20 53 54 53 54 54 21 55 56 55 56 56 57 58 59 58 59 59 107.3267 121.7613 124.7802 106.9747 104.9394 107.6292 109.7517 110.89 112.4842 110.8678 102.4026 111.0808 111.6263 111.2485 112.0564 108.3904 115.8398 121.7739 122.2669 112.5592 110.7039 106.3484 111.355 108.0024 107.5818 113.1241 110.9852 106.6059 109.4023 109.1902 107.3245 112.3372 108.5052 110.0826 109.8076 109.5259 106.403 109.7977 110.5597 110.9914 108.0359 108.7608 108.622 111.0689 110.6426 109.9235 108.6816 108.5507 107.888 113.1999 109.4467 109.1866 109.2033 109.3188 106.2494 113.2344 109.2979 109.2455 109.2888 109.3088 106.2255 113.3915 109.244 109.2765 109.2675 109.2073 106.2027 110.481 111.1813 110.9233 107.6978 108.2848 108.1524 110.7031 110.2818 111.1585 108.6048 108.3038 107.6899 113.322 109.2581 109.2589 109.2713 109.2771 106.2068 113.3853 109.2638 109.27 109.2183 109.261 106.1906 113.3858 109.2433 109.2504 109.2521 109.2616 106.1962 113.3437 109.3545 109.3332 109.2002 109.1695 106.1904 113.0218 109.1143 109.133 109.5676 109.5516 106.2241 110.9694 110.9795 111.5769 107.5664 107.791 107.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 6 6 4 4 4 5 5 5 5 5 5 3 3 2 2 2 9 9 9 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 1 1 1 2 2 2 1 1 1 15 15 15 24 24 24 1 1 1 14 14 14 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 47 47 47 48 48 48 16 16 16 49 49 49 50 50 50 17 17 17 51 51 51 52 52 52 18 18 18 53 53 53 54 54 54 19 19 19 55 55 55 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 3 3 3 5 5 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 22 23 3 22 23 2 7 2 7 14 15 24 14 15 24 4 9 10 1 7 1 22 23 1 22 23 1 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 25 26 8 25 26 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 11 27 28 11 27 28 11 27 28 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 16 39 40 16 39 40 16 39 40 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 51 52 19 51 52 19 51 52 20 53 54 20 53 54 20 53 54 21 55 56 21 55 56 21 55 56 57 58 59 57 58 59 57 58 -14.665 104.1813 -134.7175 -168.2932 -49.4469 71.6543 9.3004 -174.5886 161.9246 -21.9644 68.3206 -57.028 -173.6046 -80.597 154.0545 37.4779 -10.5394 107.6263 -131.6275 1.235 -174.855 15.1706 -103.5575 134.9233 -100.7635 140.5084 18.9892 134.4438 15.7157 -105.8035 56.642 -62.4665 176.9229 170.8982 51.7897 -68.8209 -63.3999 177.4916 56.881 179.4157 58.6228 -60.4337 62.9883 -57.8045 -176.8611 -61.8166 177.3906 58.3341 -72.8434 50.5702 167.1348 103.0168 -133.5697 -17.005 175.2265 -65.2516 55.1367 -59.7801 59.7417 -179.87 58.1302 177.652 -61.9596 -54.3078 -174.5245 66.1086 179.6677 59.451 -59.9159 61.5039 -58.7127 -178.0797 -177.0524 -55.4615 60.6062 58.6659 -179.7432 -63.6755 -58.5195 63.0714 179.1392 -179.4862 -57.4244 58.4921 59.6694 -178.2687 -62.3522 -56.8302 65.2317 -178.8519 -179.4494 58.4633 -57.3745 58.3528 -63.7345 -179.5723 -57.5017 -179.5889 64.5732 -179.3599 58.5121 -57.2856 -57.2675 -179.3955 64.8067 58.6006 -63.5274 -179.3252 -179.7769 58.1275 -57.6732 -57.662 -179.7576 64.4417 58.1103 -63.9853 -179.786 -179.5907 -57.5157 58.275 -57.5024 64.5725 -179.6367 58.3158 -179.6093 -63.8185 179.9743 57.8705 -57.9046 57.874 -64.2298 179.9951 -57.8864 -179.9901 64.2348 -179.8163 58.0944 -57.782 -57.7174 -179.8067 64.3169 58.0687 -64.0205 -179.897 179.8438 57.6763 -57.9957 -57.981 179.8515 64.1795 57.7182 -64.4492 179.8788 59.5954 -59.9507 179.823 -178.4913 61.9626 -58.2637 -62.3304 178.1235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 256.2166999999999 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-0.02689 -0.02936 0.02681 -0.01867 -0.03022 0.02245 0.00550 0.00013 0.00019 -0.02375 0.01009 0.00951 -0.00864 -0.00698 -0.02632 0.02297 0.02287 -0.01276 0.01823 -0.01022 -0.00248 0.01721 0.01769 0.02497 0.00511 0.04123 -0.04878 -0.02067 -0.00858 0.01812 -0.05954 0.03891 0.02513 0.00316 -0.00731 -0.10012 0.01370 0.00248 -0.01061 0.01635 -0.06500 -0.06133 -0.12510 0.15792 -0.06205 -0.07170 -0.08906 -0.01165 0.04342 0.01673 -0.02699 0.06389 0.10590 -0.01255 -0.01032 0.00450 0.02847 0.06603 0.04070 0.03722 -0.09785 0.04231 0.02043 0.02493 -0.01826 -1.01977 0.10615 0.20117 -0.00413 -0.10813 -0.00483 0.00213 0.21331 -0.09380 -0.21726 -0.25670 -0.12027 -0.43276 0.23219 -0.26563 -0.23552 0.01849 0.47496 -0.33811 -0.23402 0.23530 0.13221 0.18317 0.04809 -0.03346 -0.14457 -0.00484 0.09215 -0.11900 -0.07897 0.06720 -0.04858 0.02055 0.00078 0.00811 -0.00559 -0.00926 0.00180 -0.00547 0.00490 0.00540 0.00238 0.00518 -0.00040 0.00142 -0.00374 -0.00383 -0.00230 0.00152 0.00045 -0.00120 -0.00027 0.00062 -0.00009 -0.00015 0.00000 -0.00001 0.00001 0.00017 0.00001 0.00000 0.00000 0.00007 0.00001 0.00015 0.00014 -0.00051 0.00017 0.00031 0.00057 0.00056 0.00049 0.00036 0.00313 0.00001 0.00002 -0.00030 -0.00001 -0.00259 -0.00249 -0.00043 0.00018 0.00161 0.00455 0.00703 0.00249 0.00574 -0.00094 0.01082 -0.01450 -0.00701 0.01678 -0.00639 -0.00117 -0.01462 0.00460 0.00055 -0.00011 0.00002 0.00046 0.00072 0.00097 0.00171 0.00947 0.02363 0.06529 0.02575 -0.01786 0.00279 0.06936 0.02377 0.01104 0.00717 -0.01250 0.05605 0.06555 -0.04338 -0.01025 -0.02387 0.01135 -0.04166 0.02827 0.06419 -0.05327 0.01672 0.00643 0.06765 0.02110 -0.02883 -0.01208 -0.04351 0.00270 -0.00225 0.00253 -0.06699 0.06867 0.00226 -0.00045 0.00102 0.00683 -0.00524 0.03506 0.21306 0.20094 -0.37041 -0.08988 -0.26022 0.01814 -0.02704 0.02214 0.07443 0.02393 0.00889 0.11696 -0.01458 -0.24643 -0.01440 -0.48500 0.11556 -0.54806 -0.50214 0.41564 -0.48379 0.42553 -0.47967 -0.06901 -0.47702 -0.06001 0.07859 -0.16736 0.05718 -0.45341 0.35614 -0.50276 -0.22532 0.14859 0.02759 -0.11829 0.37207 -0.21195 -0.29012 0.45834 0.11110 -0.03672 0.32379 -0.09760 0.06160 0.05498 -0.33788 1.21688 -0.30718 0.39971 0.03743 0.15488 -0.54196 0.02510 0.11848 0.04080 0.11254 -0.09388 0.04152 0.21342 0.07273 0.03305 0.00054 -0.01149 -0.24159 -0.19780 0.31915 0.66552 -0.08901 -0.18249 -0.21848 0.13930 -0.40965 -0.29074 0.43607 0.30691 -0.28610 -0.64609 -0.09507 -0.25894 -0.31962 0.34194 -0.25616 -0.33606 0.28199 -0.05473 -0.09558 -0.12435 -0.00766 0.06259 -0.15992 -0.09178 0.08381 -0.17657 0.25229 0.34726 -0.23324 0.45536 -0.03845 0.19309 0.36864 0.26413 0.41690 0.09993 0.32788 -0.51717 -0.05370 -0.10099 0.50684 -0.25943 0.29509 -0.07967 -0.16916 -0.13130 -0.39655 0.18815 -0.12255 0.33609 -0.10245 0.40948 0.37671 0.58001 -0.85049 0.33041 0.29660 0.39663 0.11504 -0.20971 0.03088 -0.00253 -0.25634 -0.32128 0.10313 0.13386 -0.00192 -0.11618 -0.17370 -0.06811 -0.06248 0.20080 -0.07539 -0.03919 -0.04533 0.02378 1.97458 -0.21480 -0.41605 0.00336 0.24249 0.00695 0.00829 -0.48657 0.22169 0.50949 0.63114 0.27875 0.99470 -0.54566 0.56403 0.33043 0.00308 -0.71666 0.39086 0.15032 -0.08716 0.02894 0.09694 0.03763 -0.00488 -0.09165 -0.00609 0.03631 -0.05781 -0.04996 0.09114 -0.07995 0.04696 0.00373 -0.04377 0.02971 0.04770 -0.00907 0.02788 -0.02829 -0.03778 -0.02015 -0.04786 0.00403 -0.01627 0.04781 0.05299 0.06965 0.00809 -0.01149 0.00357 -0.01012 -0.01060 0.00053 0.00086 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.2327 -3.2551 -1.0387 3.4247 -132.4589 -134.9879 -135.6103 -12.0874 -4.9773 -1.2764 1.8935 -0.6356 -1.2579 -12.0874 -4.9773 -1.2764 149.9237 -7.6250 6.7142 5.0783 -34.1124 -31.1989 17.1090 0.4607 -3.3899 -10.7751 -23934.1032 -1589.0318 -763.9848 -160.1901 -19.1960 -18.0727 5.9215 22.0285 19.7609 -4179.9776 -4088.0601 -406.8290 -7.1414 -16.4349 -6.1952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,14,15,9,10,20,19,18,17,16,13,12,11,8,7,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:18.3,20.2/rA:59NN2CCC3CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s1;s5;s7;s3;s3;s8;s11;s12;s6;s6;s13;s16;s17;s18;s19;s20;s4;s4;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099536 0.0573476 0.0553984 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= 266 267 267 267 267 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 100236 LenC2= 14570 LenP2D= 44033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.12D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 265 265 266 266 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -854.472612561439 -854.649198707104 -0.176586145665 -855.006718259455 -0.357519552351 -854.167391193626 0.839327065829 -854.998222049111 -0.830830855485 -855.107565569682 -0.109343520571 -855.107809416701 -0.000243847019 -855.107999032901 -0.000189616200 -855.108003906731 -0.000004873830 -855.108025117249 -0.000021210518 -855.108027379489 -0.000002262240 -855.108026910214 0.000000469275 -855.108027472278 -0.000000562064 -855.108027495340 -0.000000023061 -855.108027495534 -0.000000000195 -855.108027495584 -0.000000000050 -855.108027495605 -0.000000000020 -855.108027496 17 8.517563284708e+02 -5.269206875054e+03 1.919856190794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267488 IEndB= 267488 NGot= 402653184 MDV= 402484419 LenX= 402484419 LenY= 402402182 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. 9.15358580e-02 -1.28064658e+00 -4.08642952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.009487321 -0.005667972 -0.012194326 0.003938556 0.007374471 0.000028113 0.007610627 0.019727710 0.001909595 0.007037621 0.007746204 -0.004167264 -0.015605407 0.005781989 0.023811955 0.004790102 -0.007010416 -0.001269945 0.002570267 0.001552693 -0.000596392 -0.010152041 -0.000697501 -0.002331266 -0.000330543 0.002784946 -0.004501729 0.004142124 0.002387339 0.001983783 0.004274434 0.001387131 -0.003417654 0.002635264 -0.003118579 0.009084026 0.001686584 0.002995181 -0.011114070 0.000020531 -0.012039649 0.008641452 -0.001809333 -0.009086667 -0.008187135 -0.001024662 -0.002915819 0.011023667 0.000529173 0.003431824 -0.011269187 -0.004107581 -0.002228841 0.009110561 -0.003100034 0.001174441 -0.005286186 0.002331117 -0.000126403 -0.000668238 -0.003128655 0.000133453 0.000394636 0.009354903 -0.003578256 0.003440293 0.002013473 -0.001779095 -0.006298664 -0.007388054 0.002323486 0.002068972 -0.001783951 -0.008589655 0.002384037 0.000698221 0.003752371 0.002608411 0.002173859 0.005934790 -0.001060702 0.000557437 -0.004709188 -0.006925133 -0.001152372 0.004493983 0.003049574 -0.005012700 -0.003457648 -0.002782205 0.006825051 -0.000087581 -0.004570395 0.007061750 -0.000293962 -0.004281152 -0.000109471 -0.003828725 0.004748702 -0.002353818 0.005065226 0.000414681 -0.001081139 -0.007802049 0.003505490 -0.000986073 0.004033694 0.006965450 0.000199660 -0.004018507 -0.007068884 0.000194176 0.007164580 -0.003221363 -0.000769105 0.004135356 0.006477558 -0.000080323 -0.007211921 0.003410393 -0.000066322 -0.007731367 0.001031234 0.006030888 0.001422070 -0.001845152 -0.002375128 0.002408651 0.005386302 -0.002650067 0.003360744 -0.004116207 -0.001478131 -0.006333973 -0.000572053 0.005735002 0.001009271 0.000466793 0.000737024 -0.004243285 -0.006584716 0.000249625 0.007077048 -0.003389299 -0.000466602 -0.007191543 0.003390320 -0.000618195 0.004175403 0.006556688 0.000697004 -0.004303776 -0.006881433 0.000879840 0.007151474 -0.003520249 -0.000039929 0.004269971 0.007075108 -0.000457269 -0.007466158 0.003676263 0.001678972 -0.003781070 -0.007366020 0.001602454 0.007244897 -0.003880525 -0.001765711 0.003722551 0.006427098 -0.001661924 -0.006805152 0.003193999 -0.007213880 0.000881810 -0.002897608 0.023811955 0.005461584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.123911621777 -855.123925928460 -0.000014306683 -855.123925865456 0.000000063003 -855.123925978952 -0.000000113496 -855.123925980964 -0.000000002012 -855.123925982971 -0.000000002007 -855.123925983154 -0.000000000183 -855.123925983173 -0.000000000019 -855.123925983 8 8.503655102557e+02 -5.219425889123e+03 1.895818989721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267488 IEndB= 267488 NGot= 402653184 MDV= 402484419 LenX= 402484419 LenY= 402402182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004211 -13.949905 -9.944703 -9.941905 -9.923968 -9.917895 -9.894777 -9.889796 -9.889743 -9.888706 -9.886135 -9.884443 -9.884372 -9.883278 -9.882584 -9.882203 -9.881906 -9.881711 -9.876384 -9.870823 -9.870688 -0.886384 -0.786712 -0.731454 -0.722270 -0.708956 -0.696069 -0.692102 -0.669373 -0.640269 -0.623377 -0.611930 -0.605688 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0.251122 0.253941 0.266275 0.273921 0.276789 0.279075 0.281923 0.287770 0.291974 0.305437 0.308696 0.310156 0.310254 0.311428 0.314774 0.320179 0.324119 0.324451 0.330787 0.337067 0.341306 0.345798 0.348653 0.359726 0.362472 0.368660 0.379403 0.383731 0.389032 0.391933 0.402979 0.403978 0.416593 0.421276 0.428248 0.432048 0.433203 0.440098 0.449213 0.460911 0.463875 0.475816 0.482927 0.491122 0.494583 0.502948 0.506597 0.514396 0.520079 0.523432 0.530198 0.539954 0.544627 0.558705 0.570096 0.589588 0.593274 0.620104 0.632487 0.647874 0.662674 0.709012 0.725079 0.755376 0.795238 0.801988 0.817873 0.834996 0.844860 0.866326 0.884816 0.913120 0.929310 0.947937 0.949497 0.964181 0.964888 0.968241 0.971457 0.977543 0.982231 0.984900 0.999655 1.006119 1.016922 1.025708 1.027320 1.030360 1.050335 1.052024 1.068344 1.070947 1.078141 1.085658 1.089047 1.096078 1.108429 1.114988 1.122331 1.127557 1.133334 1.142905 1.148417 1.158240 1.166339 1.169940 1.177413 1.178540 1.182717 1.187640 1.200537 1.205573 1.214956 1.235303 1.272427 1.293810 1.298595 1.325370 1.337422 1.343361 1.371042 1.401155 1.434623 1.484417 1.516327 1.571904 1.604726 22.465026 22.498446 22.523584 22.539599 22.560569 22.585129 22.609616 22.631433 22.632477 22.634828 22.647687 22.654901 22.659976 22.674363 22.686529 22.689977 22.692438 22.696921 22.700309 31.544616 31.609732 22.046360 22.046762 15.954800 15.960594 15.959990 15.957202 15.956170 15.958060 15.956432 15.956686 15.958049 15.958935 15.958090 15.958135 15.958179 15.958173 15.958267 15.958024 15.957730 15.956019 15.956172 1.734694 1.804721 1.327003 1.345085 1.387389 1.545425 1.436715 1.408172 1.415837 1.349950 1.443979 1.340134 1.471851 1.480241 1.563314 1.423009 1.166099 1.247063 1.243099 1.410071 1.357483 1.227340 0.827354 0.892186 0.997089 1.001985 0.941096 1.104789 1.048944 1.003035 1.053618 1.035471 1.119496 1.152150 1.078173 1.040053 1.097910 1.168007 1.149147 1.169118 1.133880 1.107614 1.111278 1.167461 1.201706 1.203612 1.294037 1.187148 1.242173 1.232314 1.341237 1.187352 1.365508 1.188087 1.062708 1.167680 1.026613 1.005059 1.444118 1.555959 1.856284 1.803801 1.844486 1.073791 1.002244 1.155956 0.970234 1.014414 0.947202 1.048693 1.212496 1.137237 1.107739 1.102432 1.337967 1.111675 1.069193 1.152161 1.206656 1.150227 1.204960 0.998932 1.115504 1.212332 1.113409 0.993580 1.429134 1.083731 0.986676 1.133662 1.115751 1.202717 1.096899 1.301514 1.177892 0.829097 1.178512 1.257041 1.138013 1.174655 1.160837 1.117469 1.168189 1.116503 1.164461 1.156306 1.154990 1.288045 1.254309 1.317091 1.315419 1.322232 1.448753 1.556791 1.299725 1.320370 1.671130 1.347389 1.610453 1.549913 1.557973 1.649517 1.575907 1.264737 1.638852 1.647972 1.593783 1.341522 1.248002 1.226069 1.028263 1.236782 1.381312 1.353444 1.415634 1.426537 1.648408 1.407775 1.573133 1.389489 1.698791 1.872190 2.228005 1.527451 1.743415 1.625677 1.902167 2.099786 2.155294 2.484265 2.494008 2.115489 2.358440 2.112357 2.279033 2.186416 2.106822 2.163856 1.987336 2.123563 2.490688 2.028392 1.986382 2.663774 2.588273 2.269106 2.575382 1.810731 1.492272 2.200392 1.198350 2.143979 2.575244 1.764028 2.035611 1.701091 1.808644 1.858363 1.936472 2.106051 2.244399 2.448723 2.404521 2.253884 2.826535 2.940953 2.834559 2.905506 3.038463 2.828085 2.980834 3.079854 2.939167 3.126761 3.035861 2.653800 2.961429 2.996847 3.051543 2.955298 2.993762 2.719793 3.020359 2.940692 2.678504 2.741815 2.674024 2.654795 2.693563 2.697347 2.620294 2.638243 2.641126 2.633895 2.593912 2.659566 2.604056 2.656091 2.607684 2.580717 2.579956 2.633566 2.613878 2.577764 2.603314 2.613891 2.639170 2.610514 2.671619 2.772100 2.633154 2.712703 2.738276 2.697602 2.931077 2.938671 2.863127 3.038592 2.776551 2.931723 3.316825 3.355235 2.889799 4.068288 57.414336 57.414903 57.416364 57.413077 57.416530 57.414614 57.410675 57.398618 57.392985 57.400880 57.386351 57.396709 57.395459 57.385178 57.377594 57.379529 57.372515 57.371407 57.380800 80.071472 80.068939 8.503655102557D+02 PT6580.100S 2017-05-18T04:56:35.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15907 0.83111 0.81764 0.66884 1.00438 0.97127 1.15738 0.12026 0.07174 0.34308 1.15986 0.83018 0.88314 0.81221 0.90758 1.04035 0.94953 0.08346 0.20359 0.24658 1.17439 0.81389 0.73614 0.49070 0.83799 0.86080 0.85988 -0.01338 0.01487 0.00871 1.17425 0.81410 0.73065 0.65220 0.83893 0.88385 0.94826 0.10984 0.10129 0.21944 1.17441 0.81387 0.77850 0.27521 0.88664 0.86977 0.80591 0.01853 0.08384 0.12662 1.17429 0.81418 0.73700 0.52275 0.94290 0.78684 0.89342 0.13985 0.03720 0.02196 1.17418 0.81412 0.72519 0.63970 0.86973 0.93736 0.90467 0.08129 0.19869 0.17714 1.17426 0.81417 0.72621 0.60500 0.85924 0.93051 0.88516 0.03942 0.22613 0.13278 1.17425 0.81420 0.72979 0.68057 0.92034 0.91674 0.88216 0.22793 0.22898 0.17333 1.17424 0.81421 0.72945 0.68408 0.88840 0.92607 0.90579 0.17632 0.25099 0.20365 1.17426 0.81418 0.72499 0.60314 0.86863 0.91595 0.88973 0.04101 0.19935 0.14750 1.17426 0.81418 0.72499 0.60369 0.86861 0.91881 0.88664 0.04997 0.21660 0.14511 1.17427 0.81419 0.72512 0.60237 0.86944 0.91742 0.88659 0.04998 0.21429 0.14638 1.17422 0.81428 0.72761 0.67209 0.91511 0.91631 0.89731 0.19989 0.20564 0.17269 1.17421 0.81427 0.72582 0.69638 0.92356 0.92360 0.88271 0.21751 0.23112 0.14469 1.17426 0.81419 0.72499 0.60260 0.87018 0.91800 0.88575 0.05110 0.21811 0.14574 1.17427 0.81419 0.72514 0.60221 0.86991 0.91742 0.88605 0.05037 0.21241 0.14560 1.17427 0.81419 0.72546 0.60143 0.86927 0.91811 0.88631 0.04661 0.20932 0.14562 1.17427 0.81421 0.72633 0.59586 0.86831 0.91712 0.88626 0.03956 0.19499 0.14389 1.17426 0.81425 0.72603 0.58803 0.86366 0.91978 0.89086 0.04270 0.19974 0.15109 1.17422 0.81433 0.72677 0.66909 0.88914 0.92157 0.91194 0.15878 0.23008 0.20520 0.52289 0.25143 0.52217 0.24686 0.52314 0.24762 0.52044 0.26711 0.51298 0.24375 0.51627 0.24611 0.51996 0.28475 0.51291 0.25043 0.51526 0.25873 0.51538 0.28747 0.51574 0.28738 0.51483 0.26250 0.51308 0.25291 0.52005 0.28632 0.51912 0.27945 0.51968 0.27975 0.51916 0.27470 0.51953 0.27624 0.51977 0.27866 0.51436 0.26800 0.51466 0.26708 0.51485 0.25514 0.51339 0.25395 0.51424 0.26113 0.51560 0.25556 0.51980 0.27686 0.51960 0.27713 0.51966 0.27886 0.51946 0.27984 0.51945 0.28171 0.51926 0.28315 0.51914 0.28818 0.51916 0.28913 0.51968 0.28184 0.51963 0.28103 0.51566 0.27311 0.51573 0.27324 0.51610 0.26687 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 58 59 N N 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 H H H H H H H H H H H H -0.144755 -0.116478 0.216008 -0.472797 0.166699 -0.070391 -0.522069 -0.392872 -0.748278 -0.753199 -0.378737 -0.402880 -0.400049 -0.695161 -0.733864 -0.404919 -0.397575 -0.390586 -0.360802 -0.370392 -0.701122 0.225678 0.230974 0.229238 0.212445 0.243263 0.237621 0.195286 0.236657 0.226019 0.197145 0.196885 0.222675 0.234010 0.193627 0.201425 0.200578 0.206136 0.204233 0.201570 0.217635 0.218254 0.230016 0.232661 0.224635 0.228843 0.203340 0.203263 0.201482 0.200705 0.198836 0.197588 0.192686 0.191706 0.198483 0.199338 0.211223 0.211022 0.217035 0.00000 -9.91789 -9.89478 -9.88980 -9.88974 -9.88871 -9.88614 -9.88444 -9.88437 -9.88328 -9.88258 -9.88220 -9.88191 -9.88171 -9.87638 -9.87082 -9.87069 -0.88638 -0.78671 -0.73145 -0.72227 -0.70896 -0.69607 -0.69210 -0.66937 -0.64027 -0.62338 -0.61193 -0.60569 -0.59638 -0.56310 -0.53779 -0.52662 -0.51217 -0.50624 -0.50446 -0.49556 -0.47647 -0.43160 -0.42714 -0.41798 -0.41350 -0.40517 -0.39562 -0.38826 -0.37860 -0.37639 -0.37522 -0.36983 -0.36804 -0.36302 -0.35342 -0.34730 -0.34575 -0.34035 -0.33771 -0.33472 -0.32916 -0.32084 -0.31765 -0.30767 -0.30731 -0.30403 -0.30092 -0.29608 -0.29124 -0.28800 -0.28373 -0.28215 -0.27914 -0.27838 -0.27327 -0.27293 -0.26938 -0.26789 -0.25901 -0.24580 -0.19080 -0.15896 0.00212 0.06806 0.07810 0.08660 0.08711 0.08944 0.09276 0.09462 0.09945 0.10176 0.11203 0.11705 0.12197 0.12333 0.12917 0.13187 0.13592 0.13841 0.14319 0.14439 0.14763 0.14864 0.15038 0.15173 0.15809 0.16022 0.16082 0.16495 0.16580 0.17171 0.17326 0.17800 0.17879 0.18181 0.18305 0.18542 0.19056 0.19424 0.19610 0.19857 0.20056 0.20211 0.20347 0.20860 0.21150 0.21540 0.21771 0.21898 0.22308 0.22694 0.23361 0.23636 0.24100 0.24226 0.24643 0.25112 0.25394 0.26627 0.27392 0.27679 0.27907 0.28192 0.28777 0.29197 0.30544 0.30870 0.31016 0.31025 0.31143 0.31477 0.32018 0.32412 0.32445 0.33079 0.33707 0.34131 0.34580 0.34865 0.35973 0.36247 0.36866 0.37940 0.38373 0.38903 0.39193 0.40298 0.40398 0.41659 0.42128 0.42825 0.43205 0.43320 0.44010 0.44921 0.46091 0.46388 0.47582 0.48293 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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 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15923 0.83101 0.81925 0.73369 0.98517 0.95302 1.12711 0.15265 0.10244 0.32465 1.15989 0.83018 0.88537 0.81383 0.89501 1.03535 0.94997 0.06478 0.23907 0.25264 1.17446 0.81392 0.73561 0.50730 0.83703 0.85008 0.84105 -0.00970 0.01798 0.01983 1.17434 0.81412 0.73011 0.66772 0.80539 0.88177 0.94151 0.09747 0.11865 0.21754 1.17450 0.81391 0.78005 0.30678 0.88848 0.84681 0.78896 0.01884 0.08824 0.11361 1.17438 0.81418 0.73458 0.55376 0.92741 0.77057 0.88246 0.13045 0.03101 0.03498 1.17424 0.81414 0.72297 0.65763 0.85411 0.93607 0.89554 0.07598 0.20554 0.17118 1.17431 0.81420 0.72442 0.62399 0.84809 0.92424 0.87689 0.04562 0.21981 0.12871 1.17428 0.81423 0.72817 0.69089 0.91619 0.90472 0.87977 0.22797 0.21310 0.17999 1.17427 0.81425 0.72764 0.69524 0.87740 0.92485 0.90271 0.16548 0.25163 0.20216 1.17431 0.81421 0.72358 0.61881 0.85871 0.91358 0.88027 0.03979 0.19764 0.14084 1.17431 0.81421 0.72328 0.62066 0.85886 0.91449 0.87796 0.05070 0.21192 0.14268 1.17431 0.81421 0.72356 0.61869 0.85916 0.91330 0.87851 0.04982 0.20872 0.14423 1.17426 0.81432 0.72588 0.68560 0.90918 0.90372 0.89181 0.20097 0.20081 0.18004 1.17425 0.81430 0.72482 0.69974 0.92078 0.91455 0.87276 0.22695 0.21187 0.14432 1.17431 0.81421 0.72353 0.61878 0.85960 0.91345 0.87791 0.05041 0.20926 0.14360 1.17431 0.81421 0.72358 0.61852 0.85940 0.91325 0.87809 0.05043 0.20640 0.14377 1.17431 0.81422 0.72387 0.61773 0.85992 0.91319 0.87780 0.04686 0.20045 0.14451 1.17432 0.81423 0.72488 0.61174 0.85892 0.91286 0.87723 0.04228 0.19843 0.13849 1.17431 0.81428 0.72449 0.60696 0.85300 0.91547 0.88002 0.04501 0.19686 0.14622 1.17427 0.81436 0.72499 0.68406 0.87960 0.91506 0.90372 0.16124 0.23248 0.20697 0.51536 0.27214 0.51677 0.26175 0.51969 0.26225 0.51295 0.28247 0.50960 0.25004 0.51268 0.26336 0.51499 0.29255 0.50935 0.25684 0.51124 0.26248 0.51043 0.29297 0.51066 0.29309 0.51090 0.26916 0.50937 0.26030 0.51389 0.29918 0.51364 0.28776 0.51396 0.29370 0.51371 0.28818 0.51385 0.29053 0.51394 0.29366 0.50967 0.27395 0.51054 0.27638 0.51071 0.26301 0.50961 0.26048 0.51008 0.27465 0.51145 0.26835 0.51393 0.29379 0.51384 0.29165 0.51381 0.29508 0.51379 0.29334 0.51370 0.29752 0.51365 0.29642 0.51356 0.29831 0.51355 0.29935 0.51420 0.29137 0.51417 0.29083 0.51095 0.27923 0.51097 0.27957 0.51143 0.27368 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 58 59 N N 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 H H H H H H H H H H H H -0.188230 -0.126093 0.212435 -0.448613 0.179804 -0.053775 -0.507405 -0.380282 -0.729307 -0.735637 -0.361753 -0.389060 -0.384503 -0.686589 -0.704342 -0.385065 -0.381969 -0.372836 -0.353383 -0.356620 -0.696745 0.212491 0.221479 0.218061 0.204583 0.240363 0.223951 0.192457 0.233801 0.226273 0.196605 0.196248 0.219949 0.230321 0.186920 0.198599 0.192338 0.198111 0.195625 0.192400 0.216377 0.213073 0.226273 0.229911 0.215263 0.220199 0.192275 0.194503 0.191114 0.192864 0.188786 0.189932 0.188134 0.187104 0.194425 0.194992 0.209824 0.209460 0.214883 0.00000 -5.98224084e-02 -1.15722078e+00 -4.38474192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1521 -2.9414 -1.1145 3.1491 -133.3865 -134.9542 -136.9061 -11.3756 -6.1329 -2.2159 1.6958 0.1281 -1.8238 -11.3756 -6.1329 -2.2159 124.1794 -9.4509 3.4282 3.8096 -33.6430 -36.6686 12.0038 -1.5258 -3.8673 -12.5582 -24519.6754 -1605.1438 -792.7106 -304.5097 -123.7036 -176.6564 -40.5620 -20.3347 -35.0926 -4316.9904 -4238.3098 -412.2245 -48.9825 -31.4739 -63.6358 0 -855.123926 3.908E-9 8.933E-6 1.2607615,0.0952022,-1.3559637,-8.4574725,-4.5596505,-1.6474525 C01 [X(C19H38N2)] -0.0598224 -1.1572208 -0.4384742 @ 0.000021791 0.000038514 -0.000014086 0.000025116 -0.000009069 -0.000012813 -0.000030774 0.000025464 0.000005268 -0.000012380 -0.000034531 0.000022394 -0.000012260 -0.000011929 0.000008248 0.000002601 -0.000023101 0.000020239 -0.000023565 0.000011349 -0.000017391 0.000021732 0.000002299 0.000015892 0.000011679 -0.000003572 0.000008068 -0.000001383 0.000009005 0.000001827 -0.000009502 0.000002214 -0.000001177 0.000007185 0.000000826 -0.000013811 -0.000002933 -0.000002265 0.000017670 -0.000003390 0.000017023 -0.000008645 0.000000400 0.000007685 0.000022536 0.000003544 0.000002642 -0.000020911 -0.000004131 -0.000003278 0.000019486 0.000000043 0.000001575 -0.000020829 -0.000006458 -0.000002463 0.000001119 0.000004080 -0.000003529 -0.000001498 0.000001229 -0.000002720 -0.000001200 0.000001796 -0.000000105 -0.000011146 0.000000511 0.000007385 -0.000005446 0.000000532 -0.000005444 0.000004161 0.000001720 0.000002981 0.000007272 0.000002204 -0.000001680 0.000003861 -0.000003105 -0.000001953 -0.000004917 -0.000002814 -0.000002326 -0.000001169 0.000000111 0.000001621 -0.000007498 -0.000002423 0.000001270 -0.000003527 0.000002353 -0.000002668 -0.000006013 0.000001857 -0.000000290 -0.000000373 0.000002941 0.000001341 0.000003626 -0.000000864 0.000002012 -0.000000028 0.000001212 0.000001199 0.000001129 0.000000028 0.000004630 -0.000003142 -0.000000342 -0.000000929 0.000004711 -0.000002054 -0.000002025 -0.000000141 0.000000800 0.000003158 -0.000006005 -0.000000245 0.000002111 -0.000004506 0.000001061 -0.000001931 0.000006637 0.000002763 -0.000002937 0.000010313 0.000001167 0.000001485 0.000005503 0.000001286 -0.000001451 0.000001570 -0.000001140 -0.000004605 0.000003975 0.000002456 -0.000004966 0.000001305 0.000000668 -0.000002470 0.000004650 -0.000001685 -0.000002709 0.000001212 -0.000000155 0.000001136 -0.000006816 0.000000164 0.000001421 -0.000006451 0.000000183 -0.000003129 0.000003312 0.000000390 -0.000003622 -0.000000242 0.000000505 0.000001323 -0.000004498 0.000000211 -0.000000120 -0.000002474 -0.000000051 -0.000004124 -0.000002391 -0.000000308 -0.000001834 -0.000004023 -0.000002100 -0.000000678 -0.000004511 -0.000000852 -0.000000880 -0.000002147 -0.000001403 -0.000002331 -0.000006161 256.2166999999999 AuxInfo=1/0/N:21,14,15,9,10,20,19,18,17,16,13,12,11,8,7,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:18.3,20.2/rA:59NN2CCC3CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s1;s5;s7;s3;s3;s8;s11;s12;s6;s6;s13;s16;s17;s18;s19;s20;s4;s4;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000052888 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C19H38N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:21,14,15,9,10,20,19,18,17,16,13,12,11,8,7,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:18.3,20.2/rA:59NN2CCC3CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s1;s5;s7;s3;s3;s8;s11;s12;s6;s6;s13;s16;s17;s18;s19;s20;s4;s4;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22123.inp" -scrdir="/scratch/" chk=000052888-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 000052888 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 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000055 0.092614 0.022533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.1174942476 286 656 286 83 83 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 59 59 59 1.00e+00 60 F C19H38N2 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 0 0 256.2166999999999 AuxInfo=1/0/N:21,14,15,9,10,20,19,18,17,16,13,12,11,8,7,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:18.3,20.2/rA:59NN2CCC3CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s1;s5;s7;s3;s3;s8;s11;s12;s6;s6;s13;s16;s17;s18;s19;s20;s4;s4;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099536 0.0573476 0.0553984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 100236 LenC2= 14570 LenP2D= 44033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.12D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 267 267 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -854.532980893578 -854.689346976899 -0.156366083321 -855.015399401759 -0.326052424859 -854.075677136547 0.939722265211 -854.997228904958 -0.921551768411 -855.123068421990 -0.125839517032 -855.123306621681 -0.000238199691 -855.123502050589 -0.000195428908 -855.123506045645 -0.000003995056 -855.123912550082 -0.000406504437 -855.123914141607 -0.000001591525 -855.123913909123 0.000000232484 -855.123914252087 -0.000000342964 -855.123914287898 -0.000000035811 -855.123914288263 -0.000000000364 -855.123914288400 -0.000000000138 -855.123914288388 0.000000000013 -855.123914288 17 8.503654356402e+02 -5.219425732513e+03 1.895818888337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267976 IEndB= 267976 NGot= 402653184 MDV= 402483931 LenX= 402483931 LenY= 402401694 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.40D+02 8.39D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 7.29D+01 2.13D+00. 177 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 8.20D-02 1.70D-02. 176 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.31D-05 2.34D-04. 64 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 5.17D-10 1.58D-06. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.15D-14 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 774 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.845 -10.571 209.348 4.598 0.254 185.991 341.683 -17.099 369.077 10.211 11.145 313.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6916.300S 2017-05-18T05:25:37.000+02:00 -14.00420 -13.94991 -9.94470 -9.94190 -9.92397 -9.91790 -9.89478 -9.88980 -9.88974 -9.88871 -9.88614 -9.88445 -9.88438 -9.88328 -9.88259 -9.88221 -9.88191 -9.88171 -9.87638 -9.87083 -9.87069 -0.88639 -0.78671 -0.73146 -0.72227 -0.70896 -0.69607 -0.69210 -0.66937 -0.64027 -0.62338 -0.61193 -0.60569 -0.59638 -0.56310 -0.53779 -0.52662 -0.51217 -0.50624 -0.50446 -0.49556 -0.47647 -0.43160 -0.42714 -0.41798 -0.41350 -0.40517 -0.39562 -0.38826 -0.37860 -0.37639 -0.37523 -0.36983 -0.36804 -0.36302 -0.35342 -0.34730 -0.34575 -0.34035 -0.33771 -0.33472 -0.32916 -0.32084 -0.31765 -0.30767 -0.30731 -0.30403 -0.30092 -0.29608 -0.29124 -0.28800 -0.28373 -0.28215 -0.27914 -0.27838 -0.27327 -0.27293 -0.26938 -0.26789 -0.25902 -0.24580 -0.19080 -0.15895 0.00212 0.06806 0.07811 0.08660 0.08711 0.08944 0.09275 0.09461 0.09945 0.10176 0.11203 0.11705 0.12197 0.12333 0.12916 0.13187 0.13593 0.13841 0.14319 0.14438 0.14763 0.14864 0.15038 0.15172 0.15808 0.16023 0.16082 0.16495 0.16580 0.17170 0.17326 0.17800 0.17879 0.18181 0.18305 0.18541 0.19056 0.19423 0.19609 0.19857 0.20056 0.20211 0.20347 0.20860 0.21149 0.21540 0.21771 0.21898 0.22308 0.22694 0.23361 0.23636 0.24099 0.24226 0.24642 0.25112 0.25394 0.26628 0.27391 0.27679 0.27909 0.28192 0.28777 0.29198 0.30544 0.30869 0.31016 0.31025 0.31142 0.31477 0.32018 0.32412 0.32445 0.33078 0.33708 0.34130 0.34580 0.34865 0.35972 0.36247 0.36866 0.37940 0.38373 0.38903 0.39194 0.40300 0.40398 0.41659 0.42128 0.42824 0.43205 0.43322 0.44010 0.44921 0.46092 0.46387 0.47581 0.48293 0.49113 0.49459 0.50295 0.50660 0.51439 0.52009 0.52343 0.53020 0.53995 0.54462 0.55870 0.57009 0.58959 0.59329 0.62010 0.63247 0.64786 0.66269 0.70901 0.72507 0.75536 0.79526 0.80202 0.81790 0.83499 0.84486 0.86633 0.88481 0.91312 0.92933 0.94795 0.94950 0.96418 0.96489 0.96824 0.97146 0.97754 0.98222 0.98489 0.99965 1.00612 1.01692 1.02571 1.02732 1.03037 1.05034 1.05202 1.06835 1.07094 1.07814 1.08565 1.08904 1.09608 1.10842 1.11499 1.12233 1.12756 1.13333 1.14290 1.14842 1.15824 1.16634 1.16994 1.17741 1.17854 1.18271 1.18764 1.20054 1.20557 1.21496 1.23530 1.27242 1.29381 1.29859 1.32538 1.33742 1.34337 1.37106 1.40115 1.43463 1.48442 1.51635 1.57191 1.60473 22.46502 22.49845 22.52358 22.53960 22.56056 22.58513 22.60961 22.63143 22.63248 22.63483 22.64769 22.65490 22.65998 22.67436 22.68652 22.68997 22.69243 22.69692 22.70030 31.54462 31.60973 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 58 59 N N 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 H H H H H H H H H H H H -0.188263 -0.126230 0.212429 -0.448646 0.180008 -0.053725 -0.507323 -0.380369 -0.729245 -0.735718 -0.361779 -0.389082 -0.384528 -0.686653 -0.704303 -0.385090 -0.381996 -0.372853 -0.353423 -0.356598 -0.696761 0.212505 0.221466 0.218030 0.204567 0.240358 0.223962 0.192483 0.233794 0.226257 0.196594 0.196279 0.219958 0.230360 0.186924 0.198615 0.192354 0.198114 0.195645 0.192405 0.216397 0.213085 0.226260 0.229890 0.215264 0.220182 0.192294 0.194507 0.191119 0.192884 0.188801 0.189935 0.188153 0.187109 0.194429 0.194991 0.209830 0.209461 0.214885 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 N N C C C C C C C C C C C C C C C C C C C -0.188263 -0.126230 0.212429 -0.014675 0.180008 0.164305 -0.062398 0.036075 -0.072600 -0.089122 0.023760 0.001385 0.003523 -0.030911 -0.038967 0.001711 0.002008 0.005884 0.021840 0.032822 -0.062585 0.00000 -7.31191554e-02 1.19040367e+00 3.35578738e-01 2.73845178e+02 -1.05707673e+01 2.09348288e+02 4.59804226e+00 2.54365879e-01 1.85991500e+02 -8.5737 -0.0017 -0.0008 0.0019 3.2606 6.8585 12.3019 21.1574 28.6397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1152 20.5506 28.4272 34.4226 48.9104 51.9697 58.4048 68.9675 71.6963 99.3485 105.5948 113.2536 120.1125 135.8111 141.8129 150.4245 158.4805 177.4159 183.0163 211.4991 212.3319 228.3814 239.2818 247.4203 253.8704 275.0904 276.4600 313.1720 328.3203 350.1942 368.6337 398.0617 404.2716 439.0202 464.8568 479.3452 496.5139 509.6263 557.4605 613.6454 691.9516 718.2734 720.2651 725.2035 735.7215 743.0668 765.6087 795.1064 809.9187 846.9273 864.1768 873.9209 888.1690 909.8081 919.7484 920.9119 933.9111 944.1719 966.6425 975.8295 978.8273 992.2804 1011.0421 1013.6542 1020.3302 1025.3657 1036.8359 1060.5261 1068.0010 1072.0189 1078.8774 1080.5426 1083.3824 1096.9360 1122.7604 1127.6183 1146.1600 1169.6760 1179.8379 1185.0415 1198.5558 1202.6346 1209.0342 1230.1292 1232.8326 1234.6584 1245.2534 1256.9931 1261.7462 1274.6306 1277.8776 1285.2466 1287.5133 1289.9680 1294.6605 1296.5930 1302.1014 1305.9532 1317.0609 1333.8690 1343.6994 1349.8235 1353.6128 1356.6288 1357.2030 1366.3812 1372.8787 1381.1215 1388.2539 1392.0857 1402.0282 1452.0143 1458.6673 1459.1025 1460.4642 1461.8176 1462.7597 1463.9381 1465.6311 1466.7617 1468.3976 1469.3822 1471.9440 1475.3453 1476.3224 1477.3337 1482.1657 1482.3619 1485.6276 1486.4424 1488.2295 1495.5059 1575.5319 2937.5906 2948.2801 2948.6492 2950.1146 2951.0310 2952.9014 2957.4916 2962.7073 2967.7075 2970.7919 2972.4260 2972.9833 2977.5498 2978.0558 2980.4457 2981.4792 2983.3107 2984.7923 2989.8581 2997.0807 3005.4290 3006.9616 3018.1820 3028.6318 3029.2332 3037.1641 3043.0118 3067.3120 3068.0451 3069.6135 3072.0137 3073.5313 3074.3334 3079.6154 3083.0855 3086.8421 3090.2463 3091.5142 3.1920 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1.3535 1.3467 1.3314 1.3713 1.3444 1.3430 1.3831 1.3421 1.3396 1.3950 1.3767 1.4096 1.3841 1.4178 1.4275 1.4405 12.6898 5.4213 5.4224 5.4236 5.4318 5.4352 5.4436 5.4596 5.4759 5.4918 5.3915 5.5107 5.4026 5.4102 5.4137 5.5875 5.7353 5.4321 5.7549 5.7836 5.8244 5.7699 5.8729 5.9233 5.9642 5.9270 5.9964 6.0209 6.1015 6.0986 6.1028 6.1032 6.1213 6.1201 6.1490 6.1539 6.1753 6.1905 6.1889 0.2202 0.0213 0.1644 0.1324 0.1631 0.1470 0.2231 0.2418 0.0999 0.3699 0.1061 0.0478 0.1640 0.2150 1.0171 0.0456 0.0520 0.5873 0.2192 0.0979 0.0446 0.0008 0.1225 0.3133 0.2341 0.4418 0.1698 1.2230 2.8699 1.1257 0.1867 0.5570 4.3002 3.1688 1.6166 1.8782 4.1962 5.5514 4.6229 6.1989 2.2666 18.3272 0.0834 3.0421 3.7133 1.0094 0.4469 3.8575 1.1074 6.0310 4.5824 3.1954 4.9945 1.3404 0.7715 0.7416 0.3185 3.0460 3.5554 1.3902 0.7553 0.2307 0.4235 2.5217 2.4691 6.3693 6.2285 2.3869 1.6746 3.9056 0.9429 0.0354 1.0366 14.0747 15.3582 14.4495 3.6072 14.3546 9.0248 13.1139 20.6527 14.3627 3.8627 60.0452 5.1225 32.1494 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