Gaussian 09 GINC-KIMIK2028 CBGUSER 000103366 EM64L-G09RevD.01 29-Jul-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 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,16,15,14,7,8,11,12,4,5,9,10,17,6,13,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:14.2,19.1/rA:50N1CCCCCCCCCCCCCCCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s9;s10;s11s12;s6;s14;s15;s1s13;s16;s18;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5267.inp" -scrdir="/scratch/" chk=000103366.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103366 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 17 3 4 5 20 9 10 21 7 22 23 8 24 25 7 8 14 26 27 28 29 30 11 31 32 12 33 34 13 35 36 13 37 38 17 39 15 40 41 16 42 43 18 44 45 19 46 47 48 49 50 1.1603 1.5274 1.5341 1.5339 1.0995 1.5336 1.5336 1.0995 1.5278 1.0973 1.0941 1.5276 1.094 1.0972 1.534 1.5339 1.5274 1.0989 1.0975 1.0941 1.0968 1.0976 1.5301 1.0942 1.097 1.5301 1.0969 1.0944 1.5335 1.0972 1.098 1.5334 1.098 1.0973 1.4753 1.0977 1.5259 1.0973 1.0972 1.5297 1.0941 1.0966 1.5285 1.0967 1.097 1.5204 1.0962 1.0963 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 22 2 2 2 8 8 24 7 7 7 8 8 14 4 4 4 6 6 27 5 5 5 6 6 29 3 3 3 11 11 31 3 3 3 12 12 33 9 9 9 13 13 35 10 10 10 13 13 37 11 11 11 12 12 17 6 6 6 15 15 40 14 14 14 16 16 42 15 15 15 18 18 44 16 16 16 19 19 46 18 18 18 48 48 49 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 4 5 20 5 20 20 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 14 26 14 26 26 6 27 28 27 28 28 6 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 12 17 39 17 39 39 15 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 110.6794 110.6659 108.8813 110.7991 107.7972 107.9116 110.6679 110.6626 108.8384 110.8925 107.8847 107.7852 111.6935 110.2705 111.4764 109.4668 106.318 107.4496 111.6937 111.4918 110.2388 106.562 109.3718 107.3172 110.7879 110.6831 108.2672 110.6858 107.8142 108.4963 111.6875 109.4045 106.9432 110.1073 111.3663 107.1768 111.6914 109.1826 109.2287 109.9199 109.8961 106.7941 111.7329 111.3549 110.3218 106.3832 109.7966 107.0759 111.7366 110.383 111.3806 109.8522 106.1066 107.2013 113.0466 109.3115 108.5035 110.5284 108.6698 106.5513 113.0507 108.5112 109.3214 108.6511 110.5297 106.5464 111.2638 111.0112 108.0457 110.9939 108.0546 107.2963 111.2485 110.2368 109.4225 109.8192 109.1949 106.8096 111.0757 111.0238 110.028 107.4056 109.6758 107.5313 111.3301 109.6601 109.5534 109.5935 109.4783 107.1306 111.4877 109.9213 109.8487 109.0324 109.2293 107.2191 110.9958 110.262 111.0145 108.0751 108.313 108.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A103 A104 1 1 17 17 13 13 7 7 -1 -2 180.0037 estimate D2E/DX2|estimate D2E/DX2 179.997 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 4 4 4 5 5 5 20 20 20 3 3 3 5 5 5 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 14 14 14 26 26 26 7 7 7 14 14 14 26 26 26 7 7 7 8 8 8 26 26 26 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 6 6 6 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 10 21 9 10 21 9 10 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 15 40 41 15 40 41 15 40 41 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 12 17 39 12 17 39 12 17 39 11 17 39 11 17 39 11 17 39 16 42 43 16 42 43 16 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 48 49 50 48 49 50 48 49 50 178.3906 55.0504 -63.2172 -58.3781 178.2817 60.0141 60.0721 -63.268 178.4644 177.9221 55.9662 -63.2969 54.7679 -67.188 173.5489 -63.1016 174.9425 55.6794 -177.9401 62.9591 -56.1272 -54.7781 -173.8788 67.0348 63.0216 -56.0791 -175.1655 -178.0743 63.1175 -55.634 -54.867 -173.6753 67.5733 62.9548 -55.8534 -174.6048 178.0718 55.5143 -63.4501 54.8615 -67.696 173.3396 -63.021 174.4215 55.4571 -55.2792 66.8842 -177.3544 67.1381 -170.6985 -54.9371 -177.0842 -54.9209 60.8406 55.3042 177.0809 -66.4741 177.2874 -60.9359 55.5091 -67.0071 54.7696 171.2146 54.8056 -66.9532 174.3012 177.98 56.2212 -62.5244 -63.2227 175.0185 56.2729 -54.8179 -176.1684 66.5747 -177.9907 60.6588 -56.5982 63.486 -57.8645 -175.1215 61.5542 -60.5236 -177.7047 -175.2123 62.7099 -54.4712 -57.1042 -179.182 63.6369 53.7712 177.3367 -66.8407 175.4926 -60.942 54.8806 -68.9691 54.5964 170.419 -53.7602 66.8361 -177.3376 69.1 -170.3037 -54.4773 -175.3361 -54.7398 61.0866 -51.2806 72.8648 -169.7414 -174.1728 -50.0275 67.3663 69.2367 -166.618 -49.2242 51.2751 -72.88 169.7306 -69.2414 166.6034 49.214 174.1842 50.029 -67.3604 178.699 -61.858 57.0616 -58.9814 60.4616 179.3811 57.8242 177.2672 -63.8132 178.631 -59.9159 57.3948 57.0478 178.5009 -64.1884 -59.5261 61.927 179.2377 -178.6316 -57.605 60.1427 59.8765 -179.0969 -61.3492 -57.3516 63.675 -178.5773 -60.1793 -179.91 60.349 178.2768 58.546 -61.1949 61.4065 -58.3243 -178.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 12867 LenP2D= 40250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00307 0.00377 0.00395 0.00451 0.00496 0.00511 0.00518 0.00538 0.00565 0.00583 0.00629 0.01798 0.01849 0.01953 0.02048 0.03474 0.03499 0.03512 0.03525 0.03543 0.03602 0.03657 0.03728 0.03813 0.03818 0.03839 0.04419 0.04520 0.04672 0.04728 0.04778 0.04787 0.04827 0.04835 0.04845 0.04864 0.04866 0.04879 0.04895 0.05000 0.05452 0.05465 0.05541 0.05614 0.05695 0.05724 0.06027 0.06067 0.06386 0.07023 0.07348 0.07895 0.08244 0.08268 0.08313 0.08343 0.08352 0.08369 0.08392 0.08427 0.08433 0.08452 0.08488 0.08563 0.08598 0.08715 0.08909 0.09322 0.09972 0.12057 0.12244 0.12278 0.12286 0.12321 0.12456 0.13316 0.13662 0.15580 0.15965 0.15996 0.16029 0.16130 0.16790 0.17276 0.18288 0.20033 0.20936 0.21620 0.21884 0.22033 0.23195 0.23797 0.27103 0.27469 0.27678 0.27973 0.28111 0.28300 0.28711 0.29048 0.29230 0.29411 0.29533 0.29597 0.29710 0.30034 0.30226 0.31120 0.31645 0.33238 0.33375 0.33740 0.33803 0.33822 0.33907 0.33937 0.33951 0.33968 0.33970 0.33988 0.33993 0.34001 0.34012 0.34016 0.34020 0.34031 0.34040 0.34043 0.34069 0.34095 0.34111 0.34144 0.34278 0.34281 0.34310 0.34324 0.34341 0.34355 0.34591 0.34871 0.35520 0.36057 1.21778 RFO step: Lambda=-8.23370202D-09. 1 2 0.00068605 0.00000022 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.25654 2.95632 2.93628 2.93481 2.10577 2.93896 2.93673 2.10719 2.92349 2.10100 2.09018 2.92281 2.08984 2.10056 2.92514 2.92629 2.92901 2.10495 2.10015 2.09192 2.09510 2.09988 2.92018 2.08836 2.09756 2.91970 2.09727 2.08769 2.94346 2.08965 2.09492 2.94410 2.09509 2.08956 2.79559 2.09491 2.92208 2.09996 2.09923 2.92091 2.09515 2.09879 2.92152 2.09829 2.09827 2.91803 2.09643 2.09636 2.09100 2.08947 2.09093 1.96027 1.95878 1.87634 1.90373 1.88059 1.88066 1.95488 1.95525 1.87688 1.91112 1.88167 1.88078 1.96914 1.89637 1.92926 1.90677 1.89574 1.86352 1.96577 1.92844 1.89692 1.89767 1.90746 1.86480 1.90403 1.96611 1.88308 1.93923 1.88193 1.88671 1.96362 1.90616 1.90568 1.89419 1.92889 1.86242 1.96647 1.91442 1.90524 1.91711 1.89742 1.86001 1.97232 1.92716 1.90158 1.88842 1.90889 1.86223 1.97221 1.90258 1.92544 1.90919 1.88784 1.86342 1.95718 1.92595 1.91315 1.92196 1.87084 1.87200 1.95675 1.91361 1.92647 1.87049 1.92196 1.87180 1.91238 1.93911 1.90408 1.93873 1.90480 1.86365 2.00429 1.90086 1.89746 1.90777 1.89480 1.85268 1.97407 1.92023 1.90541 1.89754 1.90655 1.85631 1.97667 1.90976 1.90699 1.90655 1.90614 1.85369 1.97296 1.90481 1.90464 1.91126 1.91223 1.85414 1.93703 1.94716 1.93634 1.88146 1.87777 1.88129 3.13928 3.14161 3.13108 0.97565 -1.08779 -0.99968 3.12808 1.06464 1.06531 -1.09012 3.12963 3.11942 1.00224 -1.03724 0.93646 -1.18072 3.06298 -1.10050 3.06551 1.02602 -3.11943 1.03770 -1.00319 -0.93559 -3.06165 1.18064 1.10132 -1.02474 -3.06563 -3.11065 1.05477 -0.98502 -0.93061 -3.04837 1.19503 1.11107 -1.00669 -3.04649 3.11163 0.98498 -1.05586 0.93180 -1.19486 3.04749 -1.11043 3.04610 1.00526 -0.97762 1.12685 -3.12586 1.13365 -3.04507 -1.01460 -3.12294 -1.01848 1.01200 0.97946 3.12088 -1.13031 3.12285 -1.01891 1.01308 -1.13076 1.01066 3.04265 0.95156 -1.15978 3.08676 3.11360 1.00227 -1.03438 -1.08844 3.08341 1.04676 -0.95429 -3.09421 1.15995 -3.13215 1.01112 -1.01791 1.08644 -1.05348 -3.08251 1.14825 -0.99738 -3.00883 -2.99249 1.14507 -0.86638 -0.93078 -3.07641 1.19533 0.96934 3.11889 -1.10638 3.10886 -1.02478 1.03314 -1.15218 0.99737 3.05529 -0.97170 1.10360 -3.12132 1.15123 -3.05665 -0.99839 -3.10855 -1.03324 1.02502 -0.95175 1.19709 -3.03610 -3.10354 -0.95470 1.09529 1.14871 -2.98564 -0.93564 0.95275 -1.19631 3.03666 -1.14779 2.98634 0.93612 3.10490 0.95584 -1.09438 3.09857 -1.05890 0.97202 -1.04270 1.08301 3.11394 0.97102 3.09673 -1.15553 -3.13119 -0.99971 1.02306 1.01360 -3.13811 -1.11534 -1.00527 1.12620 -3.13421 -3.12603 -0.99462 1.02463 1.02388 -3.12789 -1.10864 -0.99662 1.13479 -3.12915 -1.03764 -3.13623 1.04907 3.11775 1.01917 -1.07872 1.09063 -1.00795 -3.10584 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00010 -0.00001 -0.00008 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00005 -0.00003 0.00007 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00005 -0.00006 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00003 -0.00007 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00005 -0.00010 0.00015 -0.00005 -0.00007 -0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00006 0.00001 -0.00002 -0.00003 0.00009 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00077 0.00077 0.00078 0.00076 0.00076 0.00077 0.00075 0.00075 0.00075 0.00009 0.00012 0.00015 0.00008 0.00011 0.00014 0.00003 0.00007 0.00009 0.00004 0.00007 0.00006 -0.00001 0.00002 0.00002 0.00008 0.00011 0.00011 0.00031 0.00033 0.00038 0.00022 0.00024 0.00028 0.00034 0.00036 0.00040 -0.00018 -0.00016 -0.00013 -0.00013 -0.00011 -0.00007 -0.00023 -0.00021 -0.00018 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 -0.00007 -0.00004 -0.00010 -0.00004 0.00002 0.00000 -0.00007 -0.00002 -0.00004 -0.00006 -0.00001 -0.00002 -0.00010 -0.00011 -0.00011 -0.00013 -0.00014 -0.00014 -0.00010 -0.00011 -0.00012 0.00005 -0.00002 0.00003 -0.00002 -0.00009 -0.00005 0.00005 -0.00002 0.00003 -0.00034 -0.00037 -0.00028 -0.00032 -0.00035 -0.00027 -0.00038 -0.00041 -0.00032 -0.00017 -0.00010 -0.00012 -0.00022 -0.00015 -0.00017 -0.00026 -0.00019 -0.00020 0.00001 -0.00006 -0.00005 0.00001 -0.00006 -0.00005 -0.00001 -0.00008 -0.00007 0.00004 0.00007 -0.00003 -0.00001 0.00002 -0.00008 0.00003 0.00005 -0.00005 0.00003 0.00001 0.00009 0.00006 0.00004 0.00012 0.00007 0.00005 0.00013 0.00045 0.00044 0.00045 0.00047 0.00046 0.00047 0.00043 0.00042 0.00043 0.00016 0.00020 0.00013 0.00017 0.00020 0.00013 0.00021 0.00025 0.00018 0.00030 0.00029 0.00025 0.00029 0.00028 0.00025 0.00032 0.00031 0.00028 0.00003 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00006 0.00005 0.00003 2.25653 2.95640 2.93623 2.93478 2.10576 2.93892 2.93671 2.10718 2.92352 2.10100 2.09017 2.92280 2.08982 2.10056 2.92510 2.92632 2.92907 2.10494 2.10014 2.09192 2.09509 2.09988 2.92018 2.08835 2.09756 2.91969 2.09726 2.08768 2.94347 2.08963 2.09492 2.94411 2.09509 2.08953 2.79564 2.09490 2.92204 2.09996 2.09922 2.92093 2.09514 2.09877 2.92150 2.09830 2.09826 2.91804 2.09643 2.09635 2.09100 2.08946 2.09092 1.96021 1.95883 1.87629 1.90373 1.88067 1.88065 1.95485 1.95515 1.87685 1.91120 1.88170 1.88084 1.96918 1.89635 1.92929 1.90674 1.89576 1.86350 1.96571 1.92843 1.89695 1.89769 1.90749 1.86479 1.90403 1.96621 1.88308 1.93915 1.88193 1.88669 1.96360 1.90616 1.90565 1.89422 1.92894 1.86238 1.96654 1.91445 1.90521 1.91710 1.89737 1.86000 1.97237 1.92710 1.90162 1.88840 1.90888 1.86220 1.97223 1.90258 1.92543 1.90915 1.88788 1.86339 1.95723 1.92595 1.91315 1.92199 1.87077 1.87199 1.95675 1.91362 1.92648 1.87043 1.92200 1.87180 1.91236 1.93912 1.90412 1.93875 1.90485 1.86355 2.00444 1.90081 1.89739 1.90775 1.89480 1.85266 1.97403 1.92025 1.90547 1.89755 1.90653 1.85628 1.97676 1.90971 1.90696 1.90656 1.90613 1.85367 1.97297 1.90480 1.90465 1.91126 1.91225 1.85411 1.93704 1.94719 1.93631 1.88145 1.87776 1.88130 3.13931 3.14160 3.13186 0.97643 -1.08701 -0.99891 3.12884 1.06541 1.06606 -1.08937 3.13038 3.11951 1.00237 -1.03709 0.93653 -1.18061 3.06312 -1.10047 3.06558 1.02612 -3.11939 1.03777 -1.00312 -0.93560 -3.06163 1.18066 1.10140 -1.02462 -3.06552 -3.11034 1.05511 -0.98464 -0.93039 -3.04813 1.19531 1.11141 -1.00633 -3.04608 3.11145 0.98482 -1.05599 0.93167 -1.19496 3.04742 -1.11067 3.04588 1.00508 -0.97762 1.12687 -3.12590 1.13361 -3.04508 -1.01466 -3.12301 -1.01852 1.01190 0.97943 3.12090 -1.13031 3.12278 -1.01893 1.01304 -1.13082 1.01065 3.04262 0.95146 -1.15989 3.08664 3.11348 1.00213 -1.03452 -1.08854 3.08330 1.04664 -0.95424 -3.09423 1.15998 -3.13217 1.01103 -1.01796 1.08649 -1.05350 -3.08248 1.14791 -0.99775 -3.00911 -2.99281 1.14472 -0.86664 -0.93116 -3.07682 1.19501 0.96916 3.11878 -1.10649 3.10863 -1.02493 1.03297 -1.15244 0.99718 3.05508 -0.97169 1.10354 -3.12137 1.15124 -3.05671 -0.99843 -3.10856 -1.03333 1.02495 -0.95171 1.19716 -3.03613 -3.10355 -0.95468 1.09521 1.14873 -2.98558 -0.93569 0.95278 -1.19630 3.03675 -1.14773 2.98637 0.93624 3.10498 0.95589 -1.09424 3.09902 -1.05846 0.97247 -1.04223 1.08348 3.11440 0.97145 3.09715 -1.15510 -3.13102 -0.99951 1.02319 1.01377 -3.13790 -1.11520 -1.00506 1.12645 -3.13403 -3.12573 -0.99433 1.02488 1.02418 -3.12761 -1.10839 -0.99630 1.13510 -3.12887 -1.03762 -3.13621 1.04906 3.11779 1.01919 -1.07872 1.09069 -1.00790 -3.10581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003898 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.550535e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 17 3 4 5 20 9 10 21 7 22 23 8 24 25 7 8 14 26 27 28 29 30 11 31 32 12 33 34 13 35 36 13 37 38 17 39 15 40 41 16 42 43 18 44 45 19 46 47 48 49 50 1.1941 1.5644 1.5538 1.553 1.1143 1.5552 1.5541 1.1151 1.547 1.1118 1.1061 1.5467 1.1059 1.1116 1.5479 1.5485 1.55 1.1139 1.1113 1.107 1.1087 1.1112 1.5453 1.1051 1.11 1.545 1.1098 1.1048 1.5576 1.1058 1.1086 1.5579 1.1087 1.1057 1.4794 1.1086 1.5463 1.1112 1.1109 1.5457 1.1087 1.1106 1.546 1.1104 1.1104 1.5442 1.1094 1.1093 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 22 2 2 2 8 8 24 7 7 7 8 8 14 4 4 4 6 6 27 5 5 5 6 6 29 3 3 3 11 11 31 3 3 3 12 12 33 9 9 9 13 13 35 10 10 10 13 13 37 11 11 11 12 12 17 6 6 6 15 15 40 14 14 14 16 16 42 15 15 15 18 18 44 16 16 16 19 19 46 18 18 18 48 48 49 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 4 5 20 5 20 20 9 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 14 26 14 26 26 6 27 28 27 28 28 6 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 12 17 39 17 39 39 15 40 41 40 41 41 16 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 112.3152 112.2301 107.5065 109.0755 107.7498 107.7536 112.0065 112.0275 107.5371 109.4993 107.8117 107.7608 112.8235 108.6538 110.5387 109.25 108.618 106.7721 112.6301 110.4915 108.6857 108.7287 109.2893 106.8453 109.0929 112.6496 107.8926 111.1094 107.8266 108.1006 112.5071 109.215 109.1873 108.529 110.517 106.7086 112.6705 109.6884 109.1622 109.8423 108.7142 106.5707 113.0056 110.4183 108.9526 108.1982 109.3711 106.6977 112.9991 109.0098 110.3199 109.3883 108.165 106.7659 112.1383 110.3489 109.6152 110.1203 107.1915 107.2577 112.1136 109.6416 110.3784 107.1712 110.1203 107.2462 109.5712 111.1027 109.096 111.0811 109.1372 106.7795 114.8373 108.9111 108.7163 109.3073 108.5638 106.151 113.1057 110.0212 109.1717 108.7213 109.237 106.3587 113.2548 109.4213 109.2624 109.2372 109.2139 106.2087 113.0423 109.1374 109.1279 109.5073 109.5626 106.2346 110.9838 111.5638 110.9444 107.7999 107.5883 107.7897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A103 1 17 13 7 -1 179.8677 -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 4 4 4 5 5 5 20 20 20 3 3 3 5 5 5 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 14 14 14 26 26 26 7 7 7 14 14 14 26 26 26 7 7 7 8 8 8 26 26 26 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 6 6 6 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 10 21 9 10 21 9 10 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 15 40 41 15 40 41 15 40 41 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 12 17 39 12 17 39 12 17 39 11 17 39 11 17 39 11 17 39 16 42 43 16 42 43 16 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 48 49 50 48 49 50 48 49 179.3978 55.9009 -62.3256 -57.2773 179.2257 60.9993 61.0379 -62.459 179.3145 178.7298 57.4244 -59.4295 53.655 -67.6504 175.4957 -63.054 175.6406 58.7868 -178.73 59.4559 -57.4784 -53.6056 -175.4197 67.646 63.1009 -58.7131 -175.6475 -178.2272 60.4341 -56.4375 -53.3198 -174.6585 68.47 63.6594 -57.6793 -174.5508 178.2833 56.4351 -60.4965 53.3881 -68.4602 174.6083 -63.6232 174.5286 57.597 -56.0134 64.5636 -179.0989 64.9531 -174.4699 -58.1324 -178.9315 -58.3545 57.9831 56.1191 178.8135 -64.7621 178.9262 -58.3794 58.0451 -64.7879 57.9065 174.3309 54.5201 -66.4507 176.858 178.3964 57.4256 -59.2657 -62.3631 176.6661 59.9748 -54.6768 -177.285 66.4601 -179.4589 57.933 -58.322 62.2483 -60.3598 -176.6148 65.7898 -57.1456 -172.3931 -171.4569 65.6077 -49.6397 -53.3297 -176.2651 68.4875 55.539 178.699 -63.3908 178.1244 -58.7156 59.1945 -66.015 57.145 175.0551 -55.6745 63.2317 -178.8385 65.9606 -175.1331 -57.2033 -178.1068 -59.2005 58.7293 -54.5312 68.5883 -173.9556 -177.8198 -54.7004 62.7557 65.8161 -171.0644 -53.6083 54.5886 -68.5436 173.9877 -65.7633 171.1045 53.6358 177.8978 54.7656 -62.7031 177.5352 -60.6705 55.6928 -59.7422 62.0521 178.4153 55.6353 177.4296 -66.2072 -179.4037 -57.2791 58.617 58.075 -179.8004 -63.9042 -57.5979 64.5267 -179.5771 -179.1084 -56.9876 58.7068 58.6643 -179.2149 -63.5205 -57.1021 65.0187 -179.2869 -59.4527 -179.6925 60.1074 178.6339 58.394 -61.8061 62.4885 -57.7514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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5.244134 5.228644 6.617946 4.982505 5.635637 4.792406 4.414800 2.546506 3.758809 3.865524 2.464169 2.978500 6.812894 7.261386 7.619022 7.418124 9.255895 8.833700 9.116648 9.710790 10.494968 1.776421 0.000000 10.409084 5.417526 6.805842 4.298327 5.388548 2.875552 2.873969 4.333259 7.989147 7.289157 9.352275 8.759717 9.711395 2.189558 1.108707 2.172194 10.017077 2.802229 4.236091 5.607086 6.915538 4.507901 4.709935 6.354002 5.599849 3.143720 3.139638 2.244386 4.804595 4.557181 8.001836 8.079069 7.347022 6.757803 10.176532 9.502388 8.911028 9.229251 10.707208 2.533815 3.095504 0.000000 11.067153 5.704691 7.014771 4.742719 5.266484 2.824870 3.532157 4.206693 8.120507 7.777818 9.456277 9.162076 10.039642 2.180022 1.110630 2.180327 10.538407 2.807371 4.252417 6.142953 6.897929 4.627316 5.435386 6.210721 5.185511 2.549244 4.149044 3.128504 4.323052 4.758079 7.924037 8.384083 8.034069 7.309540 10.249291 9.442496 9.143106 9.781157 10.984480 3.096962 2.539068 1.776614 0.000000 12.420625 7.274473 8.749420 6.613889 6.611879 4.248837 5.183845 5.180754 9.610801 9.605038 11.075069 11.069383 11.762922 2.805038 2.182522 1.110369 12.059690 2.180420 2.810740 7.434308 8.817355 6.770280 7.318462 7.314754 6.767827 4.410992 5.352530 5.016370 4.995343 5.351810 9.300451 9.668976 9.663748 9.289775 11.720346 11.200520 11.194142 11.711962 12.777413 3.147837 2.543545 3.091061 2.540424 0.000000 11.832074 7.045150 8.575280 6.294872 6.704731 4.278465 4.753335 5.281627 9.493823 9.205363 10.979250 10.729694 11.476086 2.813031 2.180453 1.110356 11.600012 2.180109 2.798102 6.993014 8.822702 6.680106 6.788474 7.433156 7.084361 4.773364 4.609870 4.510267 5.416658 5.173624 9.361340 9.400579 9.093123 8.852833 11.650429 11.243154 10.995624 11.245757 12.531416 2.600071 3.102719 2.525091 3.096032 1.775982 0.000000 12.880751 7.980823 9.354421 6.818992 7.881704 5.315112 5.427980 6.710416 10.550940 9.772639 11.908497 11.222318 12.238899 4.248136 2.800636 2.178392 12.529273 1.109381 2.181562 8.137007 9.413335 6.934076 7.126829 8.814814 8.025481 5.431213 5.578947 4.685422 6.974211 6.875543 10.534850 10.628378 9.811111 9.155752 12.737476 12.026938 11.337850 11.621271 13.221386 4.451808 4.758165 2.563341 3.115636 3.094017 2.538850 0.000000 13.435876 8.197949 9.529806 7.130834 7.815249 5.303758 5.823068 6.640999 10.669995 10.166291 12.011730 11.564639 12.523884 4.250652 2.813940 2.178242 12.969917 1.109346 2.182250 8.531071 9.425439 7.039645 7.649976 8.725939 7.761799 5.131260 6.217854 5.191070 6.660214 7.017628 10.493664 10.878487 10.356806 9.596497 12.815168 12.003170 11.548920 12.090318 13.471075 4.796464 4.418646 3.136482 2.582561 2.528827 3.093680 1.774684 0.000000 14.822989 9.739799 11.204432 8.901850 9.189182 6.734560 7.440191 7.780496 12.156817 11.932833 13.606025 13.405089 14.210003 5.314594 4.287665 2.841999 14.493039 2.198299 1.106511 9.876794 11.243899 9.009253 9.466007 9.927288 9.305563 6.817956 7.556324 7.019976 7.614964 7.905481 11.891915 12.206981 11.971905 11.495557 14.291545 13.712179 13.509450 13.963075 15.219932 5.507545 5.166157 4.804837 4.484509 2.622721 3.152841 3.108210 2.550878 0.000000 15.253732 10.262569 11.676937 9.207474 9.946363 7.385960 7.780386 8.639454 12.787313 12.211539 14.185696 13.666954 14.626666 6.097573 4.780796 3.540991 14.919284 2.205003 1.105701 10.412403 11.699203 9.279591 9.602886 10.797678 10.044843 7.435128 7.906232 7.134668 8.660170 8.783652 12.652024 12.857994 12.252870 11.634474 14.962407 14.278112 13.755130 14.111292 15.616597 6.278591 6.234251 4.926503 4.937861 3.824330 3.817676 2.531965 2.528758 1.787444 0.000000 14.321843 9.559417 11.056953 8.653970 9.249755 6.746720 7.135305 7.844701 12.055028 11.598708 13.517163 13.110281 13.960075 5.316981 4.281183 2.846481 14.100401 2.197771 1.106474 9.539892 11.235274 8.927079 9.046698 10.010382 9.530814 7.049890 7.039626 6.653063 7.897825 7.784329 11.932151 11.987098 11.502190 11.128605 14.224829 13.735342 13.329009 13.557238 14.999889 5.213977 5.466585 4.450463 4.813913 3.180196 2.614135 2.544989 3.108187 1.785658 1.787298 0.000000 1.2092097 0.0965607 0.0945906 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= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 12669 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.675989601662 -757.812558855438 -0.136569253777 -758.121510055329 -0.308951199891 -758.052134673381 0.069375381948 -758.178223031589 -0.126088358209 -758.181180207532 -0.002957175943 -758.181266845428 -0.000086637896 -758.181269274593 -0.000002429165 -758.181819654693 -0.000550380100 -758.181819986315 -0.000000331621 -758.181819735664 0.000000250651 -758.181820161756 -0.000000426092 -758.181820169953 -0.000000008198 -758.181820170168 -0.000000000214 -758.181820170191 -0.000000000024 -758.181820170 15 7.551128956618e+02 -4.606220426298e+03 1.669092948432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79634688e-01 -3.64302672e-01 1.48609509e+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 7 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 -0.018476738 0.015876805 -0.070659018 0.001806481 -0.001289955 0.008948645 -0.001826120 0.001863268 -0.008349443 0.005331112 0.000007143 -0.008209918 0.006191916 -0.002194793 -0.006901888 0.001014509 -0.001170557 -0.011121438 -0.003780180 -0.002012428 0.007841824 0.000429638 0.002101166 0.005414427 -0.008201776 0.000316234 0.004289564 -0.008791056 0.000895611 0.004771361 0.000518174 -0.007575872 -0.001705139 0.002634628 0.006987672 0.000782463 -0.007191591 0.001697034 -0.002970392 -0.001231369 0.003071060 0.009177549 0.008920988 -0.005384254 -0.010528229 -0.001483781 0.005611074 0.008930274 0.017579253 -0.015251542 0.067797215 0.002456443 -0.003795748 -0.004320471 0.005952232 0.003655784 0.001818452 -0.001711978 0.001511733 -0.008195517 0.001895512 -0.001851806 0.008681724 -0.000928790 -0.001526576 0.008134552 -0.006176562 0.005745833 0.000221486 -0.007688754 -0.003793647 -0.001414525 -0.000892038 -0.000623981 0.008359110 0.000776246 -0.001042327 0.008636603 0.000737752 0.000319493 -0.008143224 0.007344222 0.003975065 0.001499973 0.004300916 -0.006606563 0.000551288 0.000543857 0.001729360 -0.007875772 0.004769403 -0.005288733 0.000092924 0.000785710 0.001771539 -0.007527399 0.000677498 0.000912588 -0.007707722 0.006209191 0.003044070 0.001383541 -0.005262395 -0.002917412 -0.001876053 -0.000852964 0.000354412 0.007188559 -0.001244331 -0.002605447 0.006656805 -0.003980332 0.004787452 -0.000479119 -0.007666596 0.000908708 0.001435919 -0.001360201 0.001464920 -0.007534065 0.003346531 -0.007498979 0.000274070 -0.003995593 0.006846460 0.000106914 -0.000204954 -0.000882860 0.007908476 0.003323346 -0.007495254 0.000088209 -0.000280656 0.000624948 -0.007797927 -0.004364923 0.007018097 0.000216594 -0.001146407 -0.000673443 0.007967858 0.003489606 -0.006541456 0.000014164 0.007164760 0.004081452 0.001401844 0.000540160 0.000844652 -0.007275129 0.070659018 0.009711154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.196949022312 -758.196956781519 -0.000007759207 -758.196956778862 0.000000002658 -758.196956784721 -0.000000005860 -758.196956789987 -0.000000005266 -758.196956790309 -0.000000000322 -758.196956790348 -0.000000000039 -758.196956790 7 7.538579815743e+02 -4.554941566802e+03 1.644191924767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.006771 -9.946655 -9.940682 -9.910295 -9.910281 -9.901258 -9.895561 -9.893882 -9.893709 -9.890808 -9.885629 -9.885337 -9.885283 -9.883751 -9.883233 -9.883044 -9.882961 -9.882417 -9.877313 -0.830965 -0.773751 -0.752536 -0.722097 -0.705791 -0.680572 -0.676387 -0.661493 -0.645550 -0.600328 -0.573090 -0.563158 -0.541485 -0.533832 -0.517246 -0.507709 -0.499688 -0.489005 -0.446385 -0.439923 -0.419411 -0.413833 -0.404854 -0.391615 -0.390150 -0.382859 -0.373286 -0.369582 -0.367688 -0.361191 -0.350120 -0.343627 -0.340497 -0.337622 -0.328002 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.16043 0.82963 0.95181 0.74501 0.83388 0.83139 1.04838 0.22292 0.22824 0.16935 1.17435 0.81404 0.71982 0.59635 0.85628 0.85882 0.89037 0.00757 -0.01789 0.09624 1.17435 0.81403 0.71897 0.59985 0.86265 0.85250 0.88906 0.02414 -0.02319 0.09135 1.17429 0.81415 0.71909 0.65729 0.86673 0.89785 0.89295 0.07288 0.20059 0.19584 1.17429 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230.19929999999988 AuxInfo=1/0/N:19,18,16,15,14,7,8,11,12,4,5,9,10,17,6,13,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:14.2,19.1/rA:50N1CCCCCCCCCCCCCCCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s9;s10;s11s12;s6;s14;s15;s1s13;s16;s18;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000103366 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,16,15,14,7,8,11,12,4,5,9,10,17,6,13,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:14.2,19.1/rA:50N1CCCCCCCCCCCCCCCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s9;s10;s11s12;s6;s14;s15;s1s13;s16;s18;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30361.inp" -scrdir="/scratch/" chk=000103366-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 000103366 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000726 0.000165 0.122475 0.024469 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.761029e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.6947137716 252 580 252 73 73 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,18,16,15,14,7,8,11,12,4,5,9,10,17,6,13,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:14.2,19.1/rA:50N1CCCCCCCCCCCCCCCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s9;s10;s11s12;s6;s14;s15;s1s13;s16;s18;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471053 0.000000 4.565404 1.564415 0.000000 6.487079 1.553811 2.589920 0.000000 6.505650 1.553034 2.587985 2.530520 0.000000 8.403006 3.053939 4.500946 2.573474 2.576129 0.000000 7.617395 2.583123 3.975565 1.547045 2.964824 1.547916 0.000000 7.631134 2.579279 3.971979 2.959889 1.546686 1.548525 2.522317 0.000000 3.908685 2.586408 1.555232 3.972729 3.063246 5.442693 5.169487 4.508262 0.000000 3.906842 2.585752 1.554053 3.051599 3.970261 5.434100 4.501740 5.164759 2.539160 0.000000 3.545366 3.973438 2.585574 5.174989 4.512340 6.873350 6.519393 6.006827 1.545294 2.975057 0.000000 3.544839 3.972550 2.584279 4.504248 5.172069 6.865859 6.001824 6.514681 2.974984 1.545039 2.545412 0.000000 2.673470 4.491934 3.049853 5.433655 5.439471 7.524325 6.859543 6.862368 2.574526 2.574222 1.557610 1.557950 0.000000 9.636454 4.487433 5.993159 3.958172 3.944657 1.549965 2.578039 2.555222 6.857574 6.860138 8.332666 8.334190 8.979332 0.000000 10.719074 5.525929 6.957304 4.617070 5.179731 2.608997 3.190763 3.958215 8.016865 7.656245 9.425003 9.118769 9.954325 1.546296 0.000000 11.997467 6.929171 8.408767 6.098760 6.497260 3.982142 4.613614 5.126586 9.388955 9.110502 10.838770 10.597242 11.391580 2.579927 1.545677 0.000000 1.194112 4.880804 3.732327 5.892628 5.906221 7.912986 7.167888 7.177081 3.107072 3.105901 2.504778 2.504738 1.479360 9.255145 10.300504 11.656652 0.000000 13.145621 8.070552 9.482811 7.040953 7.756334 5.190183 5.616110 6.487533 10.588602 10.066403 11.983660 11.522981 12.450093 3.964090 2.581895 1.546003 12.772110 0.000000 14.429926 9.442670 10.898489 8.486046 9.063668 6.527262 7.014960 7.701361 11.939115 11.498446 13.371360 12.977772 13.862509 5.157386 3.961366 2.577469 14.118352 1.544156 0.000000 5.005626 1.114324 2.176674 2.170657 2.170029 3.425745 2.829517 2.825482 2.808326 2.819859 4.232136 4.239767 4.608119 4.637841 5.767051 7.053319 4.647212 8.260837 9.551972 0.000000 5.408760 2.177631 1.115078 2.824738 2.811594 4.624796 4.247672 4.237100 2.173269 2.171564 2.839278 2.836866 3.431577 6.171440 7.017892 8.517107 4.437304 9.508625 10.968087 3.085052 0.000000 7.067359 2.180718 2.798160 1.111800 2.816001 2.855955 2.182565 3.379799 4.248177 3.349427 5.286688 4.592902 5.614146 4.290600 4.763752 6.303832 6.321831 7.122716 8.624429 3.086096 2.574879 0.000000 6.140846 2.200834 2.841345 1.106078 3.501131 3.514911 2.170105 3.961220 4.282155 2.692730 5.313709 4.137385 5.247980 4.743439 5.239385 6.676930 5.605089 7.502972 8.941295 2.503086 3.200560 1.780233 0.000000 6.174255 2.199407 2.838425 3.500705 1.105893 3.517703 3.965685 2.171095 2.703974 4.285510 4.144630 5.315537 5.258578 4.723294 6.078052 7.295288 5.629571 8.632818 9.869247 2.501146 3.181118 3.834550 4.360062 0.000000 7.085428 2.180284 2.796670 2.816157 1.111569 2.858153 3.383748 2.182588 3.370423 4.238517 4.608922 5.277731 5.620429 4.277192 5.334073 6.706763 6.335389 7.860918 9.217986 3.085656 2.560309 2.645488 3.834773 1.780743 0.000000 8.884905 3.414624 4.637490 2.814751 2.816109 1.113894 2.167089 2.166747 5.651674 5.637927 6.971327 6.959264 7.682554 2.171623 2.792021 4.227175 8.264362 5.253894 6.658663 4.068312 4.489170 2.642971 3.810548 3.812143 2.644251 0.000000 7.348387 2.861669 4.305700 2.181775 3.373311 2.173591 1.111350 2.795737 5.345032 4.685648 6.741124 6.229670 6.993379 2.788064 3.528585 4.733902 7.069617 5.816303 7.092863 2.655431 4.821911 3.096987 2.485999 4.192551 4.063163 3.081662 0.000000 8.393794 3.529377 4.764175 2.178185 3.972238 2.196050 1.106998 3.494492 6.087137 5.090421 7.347355 6.542695 7.568606 2.831997 2.861072 4.284394 7.926453 5.024762 6.479910 3.826129 4.910115 2.494531 2.481013 5.016305 4.213862 2.507704 1.779875 0.000000 8.426647 3.532103 4.769087 3.969411 2.185600 2.189199 3.490748 1.108682 5.112383 6.089546 6.562964 7.350978 7.585060 2.782591 4.188740 5.179641 7.952577 6.577768 7.693952 3.828078 4.904055 4.211723 5.013822 2.493419 2.501770 2.500460 3.808483 4.349631 0.000000 7.362072 2.858079 4.301641 3.370123 2.180669 2.176443 2.798639 1.111209 4.683342 5.346527 6.227324 6.741209 6.995118 2.769085 4.260533 5.254416 7.078158 6.691829 7.797644 2.651058 4.811662 4.060859 4.189910 2.484377 3.096186 3.083037 2.612408 3.815224 1.779516 0.000000 4.839020 2.842461 2.199827 4.288278 2.711893 5.268735 5.317003 4.153573 1.105113 3.505569 2.162377 3.970947 3.514119 6.640386 7.877112 9.203863 4.088184 10.457300 11.772747 3.188449 2.496173 4.464230 4.836132 2.091835 2.897478 5.403560 5.570200 6.285806 4.540393 4.428183 0.000000 3.317014 2.789616 2.184524 4.237816 3.355720 5.606277 5.265375 4.585226 1.109982 2.836542 2.181246 3.404560 2.863917 6.898105 8.134360 9.425544 2.826950 10.684850 11.972417 2.552327 3.088910 4.763554 4.452348 2.877441 3.961175 6.017824 5.207077 6.239578 5.243633 4.490791 1.777139 0.000000 3.314399 2.789799 2.184120 3.335443 4.243835 5.598283 4.572290 5.267372 2.836970 1.109825 3.404158 2.181129 2.863194 6.901648 7.759261 9.132966 2.825184 10.138099 11.508267 2.566691 3.087933 3.934295 2.847748 4.468749 4.762190 6.004918 4.486721 5.211955 6.251030 5.216039 3.854777 2.684077 0.000000 4.836890 2.840661 2.197262 2.697977 4.277504 5.252840 4.145120 5.305208 3.504673 1.104758 3.970368 2.161457 3.513383 6.644458 7.234689 8.709934 4.086798 9.530722 10.993790 3.205607 2.492080 2.863907 2.087462 4.831377 4.441042 5.377969 4.435463 4.514961 6.276501 5.569716 4.357737 3.853762 1.777516 0.000000 3.566531 4.772715 3.539980 6.099287 5.119871 7.595425 7.354293 6.565769 2.190691 3.984618 1.105795 3.511420 2.198617 8.998332 10.185487 11.548392 2.725938 12.761892 14.107339 4.902262 3.841109 6.267278 6.286100 4.537049 5.272157 7.739583 7.503256 8.247090 7.018684 6.701903 2.494404 2.504832 4.240562 5.023094 0.000000 4.546415 4.307368 2.859650 5.356947 4.703178 7.022726 6.753230 6.247475 2.183360 3.364810 1.108582 2.792320 2.162368 8.530307 9.541051 10.994685 3.429353 12.077235 13.501534 4.810378 2.662321 5.235321 5.568006 4.435809 4.531819 6.943391 7.142120 7.508565 6.723255 6.647242 2.487772 3.096742 4.064103 4.175157 1.783000 0.000000 4.546042 4.305816 2.857674 4.702141 5.346728 7.014580 6.247360 6.742883 3.363483 2.183544 2.791660 1.108673 2.162459 8.531128 9.233831 10.752743 3.429312 11.613320 13.105869 4.816573 2.658804 4.522684 4.441762 5.558379 5.218326 6.930369 6.654178 6.711331 7.503606 7.136592 4.174494 4.063444 3.096935 2.487343 3.799284 2.579602 0.000000 3.566295 4.772212 3.538861 5.106803 6.096997 7.584566 6.556478 7.349954 3.985101 2.190804 3.511326 1.105744 2.198878 9.001600 9.696639 11.158366 2.726300 12.013388 13.463357 4.914544 3.838199 5.247258 4.523735 6.291377 6.255877 7.721543 6.703748 6.990408 8.250410 7.506917 5.024035 4.241927 2.505587 2.493997 4.363543 3.799431 1.782901 0.000000 3.177005 5.528947 4.029336 6.411363 6.415250 8.529733 7.876985 7.878565 3.520171 3.520291 2.187443 2.188277 1.108579 10.009717 10.953785 12.412487 2.089102 13.440293 14.873218 5.705485 4.216844 6.485169 6.201950 6.209237 6.489614 8.614605 8.058670 8.542493 8.557384 8.059055 4.329714 3.877613 3.877183 4.329523 2.544152 2.440449 2.441302 2.544706 0.000000 9.403219 4.637572 6.198454 4.226804 4.255612 2.180304 2.792411 2.833346 6.975846 6.957908 8.489984 8.474821 9.059885 1.111249 2.182242 2.823171 9.156959 4.264596 5.288629 4.517603 6.562294 4.802299 4.871285 4.913334 4.828436 3.088355 2.540874 3.140018 3.190823 2.590544 6.834821 6.838968 6.820509 6.803107 9.105332 8.824550 8.809118 9.082065 10.130679 0.000000 10.187915 5.038576 6.498644 4.742833 4.170700 2.177477 3.519915 2.701335 7.195621 7.536560 8.675766 8.960625 9.481341 1.110866 2.172272 2.778966 9.790155 4.224166 5.244134 5.228644 6.617946 4.982505 5.635636 4.792406 4.414800 2.546507 3.758809 3.865523 2.464169 2.978500 6.812894 7.261386 7.619021 7.418124 9.255894 8.833700 9.116648 9.710789 10.494967 1.776421 0.000000 10.409084 5.417525 6.805841 4.298326 5.388548 2.875551 2.873969 4.333259 7.989146 7.289157 9.352274 8.759718 9.711394 2.189558 1.108707 2.172194 10.017077 2.802230 4.236091 5.607086 6.915537 4.507900 4.709934 6.354001 5.599849 3.143720 3.139638 2.244387 4.804595 4.557182 8.001836 8.079069 7.347022 6.757803 10.176531 9.502388 8.911028 9.229251 10.707208 2.533815 3.095504 0.000000 11.067153 5.704690 7.014771 4.742719 5.266484 2.824870 3.532157 4.206693 8.120507 7.777818 9.456276 9.162076 10.039641 2.180022 1.110630 2.180327 10.538407 2.807372 4.252417 6.142954 6.897929 4.627315 5.435386 6.210720 5.185511 2.549244 4.149044 3.128504 4.323053 4.758080 7.924037 8.384083 8.034069 7.309541 10.249291 9.442496 9.143106 9.781157 10.984480 3.096961 2.539068 1.776614 0.000000 12.420624 7.274472 8.749420 6.613889 6.611879 4.248836 5.183845 5.180754 9.610801 9.605038 11.075068 11.069383 11.762921 2.805039 2.182522 1.110369 12.059689 2.180420 2.810740 7.434308 8.817355 6.770280 7.318462 7.314753 6.767827 4.410992 5.352530 5.016370 4.995343 5.351810 9.300451 9.668976 9.663747 9.289775 11.720345 11.200520 11.194142 11.711962 12.777412 3.147836 2.543545 3.091061 2.540424 0.000000 11.832073 7.045149 8.575279 6.294871 6.704731 4.278464 4.753335 5.281627 9.493822 9.205362 10.979249 10.729694 11.476085 2.813031 2.180452 1.110356 11.600011 2.180109 2.798102 6.993014 8.822701 6.680106 6.788473 7.433155 7.084361 4.773365 4.609870 4.510267 5.416658 5.173624 9.361340 9.400578 9.093122 8.852833 11.650428 11.243154 10.995624 11.245756 12.531415 2.600070 3.102719 2.525091 3.096032 1.775982 0.000000 12.880751 7.980822 9.354420 6.818992 7.881704 5.315112 5.427980 6.710416 10.550939 9.772639 11.908496 11.222318 12.238898 4.248136 2.800636 2.178392 12.529273 1.109381 2.181562 8.137007 9.413335 6.934076 7.126828 8.814813 8.025481 5.431213 5.578947 4.685422 6.974211 6.875543 10.534850 10.628378 9.811110 9.155752 12.737475 12.026938 11.337850 11.621271 13.221385 4.451807 4.758165 2.563341 3.115636 3.094016 2.538849 0.000000 13.435876 8.197949 9.529806 7.130834 7.815250 5.303758 5.823069 6.641000 10.669995 10.166291 12.011730 11.564640 12.523884 4.250652 2.813940 2.178242 12.969917 1.109345 2.182250 8.531071 9.425439 7.039646 7.649976 8.725939 7.761800 5.131261 6.217854 5.191071 6.660214 7.017628 10.493664 10.878487 10.356806 9.596497 12.815168 12.003171 11.548920 12.090318 13.471075 4.796464 4.418647 3.136483 2.582562 2.528827 3.093680 1.774684 0.000000 14.822989 9.739799 11.204432 8.901850 9.189183 6.734560 7.440191 7.780496 12.156817 11.932833 13.606025 13.405090 14.210002 5.314595 4.287665 2.842000 14.493039 2.198298 1.106511 9.876794 11.243900 9.009253 9.466007 9.927288 9.305564 6.817957 7.556325 7.019976 7.614965 7.905482 11.891915 12.206982 11.971905 11.495558 14.291545 13.712179 13.509450 13.963075 15.219932 5.507546 5.166158 4.804837 4.484509 2.622722 3.152842 3.108210 2.550877 0.000000 15.253731 10.262568 11.676937 9.207473 9.946363 7.385959 7.780386 8.639455 12.787313 12.211539 14.185696 13.666954 14.626665 6.097573 4.780795 3.540992 14.919284 2.205003 1.105701 10.412403 11.699203 9.279591 9.602885 10.797678 10.044843 7.435129 7.906232 7.134668 8.660171 8.783653 12.652024 12.857994 12.252870 11.634474 14.962406 14.278112 13.755130 14.111291 15.616596 6.278590 6.234251 4.926503 4.937861 3.824330 3.817676 2.531964 2.528757 1.787444 0.000000 14.321842 9.559416 11.056952 8.653969 9.249755 6.746719 7.135304 7.844701 12.055027 11.598707 13.517162 13.110281 13.960074 5.316981 4.281182 2.846480 14.100400 2.197770 1.106474 9.539891 11.235274 8.927079 9.046698 10.010381 9.530814 7.049890 7.039626 6.653063 7.897825 7.784329 11.932150 11.987097 11.502189 11.128605 14.224829 13.735341 13.329009 13.557237 14.999888 5.213976 5.466584 4.450462 4.813912 3.180196 2.614135 2.544988 3.108186 1.785658 1.787299 0.000000 C18H31N 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,16,15,14,7,8,11,12,4,5,9,10,17,6,13,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:14.2,19.1/rA:50N1CCCCCCCCCCCCCCCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s4s6;s5s6;s3;s3;s9;s10;s11s12;s6;s14;s15;s1s13;s16;s18;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2092095 0.0965607 0.0945906 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= 15576 NPrTT= 76737 LenC2= 12669 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 233 233 234 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.735342096913 -757.852388020775 -0.117045923861 -758.115031665031 -0.262643644256 -757.278285088215 0.836746576816 -758.076656830864 -0.798371742649 -758.195617809784 -0.118960978920 -758.196217590851 -0.000599781068 -758.196276376480 -0.000058785629 -758.196285135464 -0.000008758984 -758.197007414779 -0.000722279314 -758.197011188739 -0.000003773961 -758.197010194758 0.000000993981 -758.197011286628 -0.000001091870 -758.197011314518 -0.000000027890 -758.197011315585 -0.000000001067 -758.197011315607 -0.000000000022 -758.197011315637 -0.000000000030 -758.197011316 17 7.538577206440e+02 -4.554941239919e+03 1.644191794188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212614 IEndB= 212614 NGot= 402653184 MDV= 402520967 LenX= 402520967 LenY= 402457022 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652428 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= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.94D+02 2.97D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 7.67D+01 1.85D+00. 150 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.58D-01 5.79D-02. 150 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.50D-05 5.03D-04. 59 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.77D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.29D-13 3.94D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.16D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 663 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.533 0.021 167.326 -2.480 0.192 167.339 290.097 1.545 278.274 -10.008 -5.973 330.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5640.800S 2017-07-29T23:32:45.000+02:00 -14.00677 -9.94667 -9.94068 -9.91030 -9.91028 -9.90126 -9.89557 -9.89388 -9.89372 -9.89081 -9.88563 -9.88534 -9.88529 -9.88375 -9.88324 -9.88304 -9.88296 -9.88241 -9.87731 -0.83097 -0.77376 -0.75254 -0.72210 -0.70579 -0.68057 -0.67639 -0.66149 -0.64555 -0.60033 -0.57309 -0.56316 -0.54149 -0.53383 -0.51725 -0.50771 -0.49969 -0.48901 -0.44640 -0.43992 -0.41941 -0.41384 -0.40485 -0.39161 -0.39015 -0.38286 -0.37329 -0.36958 -0.36769 -0.36119 -0.35012 -0.34362 -0.34050 -0.33763 -0.32800 -0.32262 -0.31339 -0.31317 -0.30587 -0.30062 -0.29400 -0.29183 -0.28986 -0.28483 -0.28235 -0.27949 -0.27725 -0.27197 -0.26973 -0.26593 -0.26544 -0.26247 -0.24401 -0.23873 -0.00670 -0.00603 0.06710 0.08207 0.08488 0.08670 0.09093 0.09545 0.09907 0.09949 0.10753 0.11229 0.11386 0.12265 0.12444 0.13044 0.13336 0.14141 0.14685 0.15085 0.15384 0.15523 0.15923 0.16017 0.16441 0.16772 0.17120 0.17214 0.17813 0.17856 0.18111 0.18236 0.18761 0.19030 0.19225 0.19987 0.20067 0.20212 0.21096 0.21720 0.21904 0.22113 0.22920 0.23068 0.23389 0.23499 0.23700 0.24747 0.25277 0.25911 0.26394 0.27007 0.27922 0.28533 0.29635 0.30134 0.30346 0.31400 0.31858 0.32060 0.32321 0.32629 0.33967 0.34419 0.35062 0.35284 0.35607 0.35880 0.36976 0.37486 0.38072 0.38138 0.38717 0.39313 0.39668 0.41082 0.42037 0.42763 0.43605 0.44219 0.44592 0.46315 0.46562 0.48267 0.48850 0.49574 0.49921 0.50680 0.51100 0.51361 0.52249 0.52432 0.53058 0.54265 0.56214 0.56980 0.58530 0.59623 0.61554 0.63408 0.65391 0.66667 0.68500 0.70824 0.73098 0.73939 0.77691 0.80638 0.81200 0.83784 0.84648 0.84972 0.86233 0.88373 0.90321 0.92588 0.94347 0.95111 0.97263 0.97520 0.98262 0.99095 1.00169 1.01610 1.02121 1.03052 1.03892 1.04294 1.07460 1.07975 1.08680 1.09539 1.09863 1.11436 1.12431 1.12978 1.13675 1.15269 1.16380 1.17681 1.18185 1.18937 1.19200 1.19572 1.21676 1.22235 1.23424 1.24874 1.28269 1.30327 1.32563 1.33881 1.36403 1.37070 1.40821 1.44587 1.45835 1.51924 1.58461 1.68530 22.43500 22.48231 22.52678 22.56336 22.59778 22.60214 22.61718 22.62592 22.64259 22.65582 22.66011 22.68079 22.68922 22.69017 22.69755 22.71468 22.72965 22.73441 31.49845 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 N 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 -0.021045 0.003882 -0.003812 -0.491468 -0.489364 0.058365 -0.485848 -0.486278 -0.492955 -0.493411 -0.444740 -0.445389 -0.086085 -0.447321 -0.385517 -0.352965 -0.213067 -0.357961 -0.697087 0.199873 0.189375 0.190895 0.210926 0.209038 0.193494 0.187967 0.190913 0.206365 0.196713 0.195193 0.218957 0.228161 0.228579 0.219395 0.217225 0.206355 0.206158 0.217274 0.245890 0.195220 0.189752 0.202087 0.186641 0.186868 0.188824 0.194469 0.194624 0.209675 0.214949 0.210213 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 N C C C C C C C C C C C C C C C C C C -0.021045 0.203755 0.185562 -0.089647 -0.086833 0.246332 -0.088570 -0.094372 -0.045838 -0.045437 -0.021160 -0.021957 0.159805 -0.062349 0.003211 0.022727 -0.213067 0.031132 -0.062250 0.00000 5.84685055e-01 1.95439964e-01 -1.54858239e+00 2.41533171e+02 2.07176004e-02 1.67326172e+02 -2.48002071e+00 1.91550120e-01 1.67339130e+02 -6.3872 -0.0013 -0.0012 -0.0006 3.5371 16.4294 22.0337 25.2750 38.5836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6439 22.5600 37.9599 43.0480 49.9181 78.8380 109.8745 115.8406 132.5078 140.8226 155.8273 167.6389 201.2451 214.1414 227.8483 237.9115 241.3968 298.3156 311.0300 335.7021 365.7859 381.8375 399.8601 422.7083 423.5769 451.9461 467.8225 479.3527 519.1122 570.7597 598.5613 651.0433 721.1883 742.4231 774.1370 780.8947 786.8481 799.3464 810.3792 823.2945 871.7547 892.0018 896.1260 902.8058 923.4002 935.7940 936.2407 945.2613 962.0371 974.5154 1005.3465 1027.4015 1036.2394 1052.3389 1057.4561 1060.4724 1071.1629 1075.3264 1078.5764 1093.8706 1099.1604 1102.7877 1111.0999 1119.3164 1141.0128 1147.3705 1154.9799 1186.2431 1190.4334 1204.6950 1219.8827 1233.7247 1240.8421 1250.6529 1255.9176 1264.9044 1275.3199 1276.3604 1280.5027 1286.2020 1289.9654 1298.8244 1307.1467 1309.0346 1313.8889 1317.6675 1321.5158 1330.5538 1333.8538 1339.2519 1341.9605 1344.0425 1350.8590 1352.9713 1355.4697 1360.9605 1373.2455 1388.3254 1455.2068 1456.8422 1458.2903 1461.5523 1463.3955 1464.6442 1466.3674 1468.2244 1469.2599 1472.3894 1475.5237 1476.4850 1479.9840 1487.4318 2183.1014 2917.5656 2928.2762 2933.6509 2944.2520 2948.1218 2950.9262 2951.5631 2955.9607 2957.5333 2958.8762 2967.0342 2968.7428 2971.2689 2973.7464 2977.8164 2981.1610 2986.0344 2994.5513 2999.1904 3012.6396 3017.2552 3026.7372 3027.2004 3034.0389 3036.6007 3043.8378 3047.6871 3048.8005 3052.2212 3067.7541 3070.0289 4.4122 2.1325 2.3568 3.3890 4.4952 3.6073 2.9636 1.7670 3.4221 3.7315 3.0914 3.8865 2.0736 2.5013 1.1248 2.1368 2.4781 4.3346 2.4400 2.9122 2.9445 1.8184 3.2272 3.1893 2.1723 2.7958 2.1795 2.7872 3.0033 5.0906 2.4596 2.7353 1.0788 1.2041 2.3885 1.5568 1.5229 2.6532 2.5271 1.4535 1.8891 1.8273 1.4261 2.3407 2.4053 1.4900 1.8243 1.6630 1.9119 2.1491 2.8583 2.7005 1.6088 2.1459 1.6796 1.6337 1.5265 2.0914 1.6363 1.8783 1.7019 1.9525 2.2895 2.4888 2.1510 2.0538 1.7046 1.4781 1.5640 1.5073 1.3170 1.3298 1.3430 1.1901 1.2729 1.2229 1.3678 1.2810 1.2244 1.1077 1.1932 1.2350 1.3417 1.3768 1.3504 1.2752 1.3492 1.4279 1.4104 1.4566 1.4854 1.6472 1.5841 1.4412 1.5675 1.5046 1.5044 1.2166 1.0802 1.0811 1.0883 1.0828 1.0733 1.0838 1.0799 1.0813 1.0838 1.0878 1.0873 1.0425 1.0773 1.0854 12.5434 1.0794 1.0806 1.0813 1.0593 1.0665 1.0590 1.0598 1.0671 1.0625 1.0609 1.0592 1.0643 1.0364 1.0654 1.0651 1.0615 1.0957 1.1004 1.0793 1.1003 1.1008 1.0958 1.0990 1.0993 1.1036 1.0945 1.0960 1.1016 1.1024 1.1007 1.0993 0.0007 0.0006 0.0020 0.0037 0.0066 0.0132 0.0211 0.0140 0.0354 0.0436 0.0442 0.0644 0.0495 0.0676 0.0344 0.0713 0.0851 0.2273 0.1391 0.1934 0.2321 0.1562 0.3040 0.3358 0.2296 0.3365 0.2810 0.3773 0.4768 0.9771 0.5192 0.6831 0.3306 0.3910 0.8433 0.5593 0.5555 0.9988 0.9778 0.5805 0.8459 0.8566 0.6747 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