Gaussian 09 GINC-KIMIK2033 CBGUSER 000146806 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:23,17,18,22,12,14,16,11,15,24,21,8,9,7,20,19,10,13,6,5,4,3,2,1/CRV:10.2,11.3,15.3,16.3,21.1,22.1/rA:49OOO1N1CCCCCCCCCCCCCCC3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s1s5;s5;s8s11;s9;s7;s6;s13s14;s6;s9;s2s10;s3s13;s15s19;s18s20;s13;s4s21;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32739.inp" -scrdir="/scratch/" chk=000146806.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 000146806 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 21 22 22 23 23 23 5 10 19 49 20 24 6 10 11 7 15 17 8 14 25 9 12 26 13 18 27 19 28 12 29 30 31 32 16 20 23 16 33 34 21 35 36 37 38 39 40 41 22 42 43 21 22 24 44 45 46 47 48 1.4314 1.4429 1.3884 0.9723 1.2239 1.1601 1.5353 1.5203 1.4995 1.5799 1.5656 1.5458 1.5709 1.5534 1.1011 1.5309 1.5377 1.0951 1.542 1.5249 1.1039 1.4776 1.0852 1.5253 1.0968 1.0958 1.0959 1.0976 1.5245 1.5179 1.5399 1.5402 1.0945 1.095 1.5108 1.0957 1.1001 1.0979 1.0968 1.0948 1.0966 1.0931 1.5357 1.0944 1.0954 1.3488 1.5191 1.4256 1.0939 1.0921 1.0968 1.0932 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 1 6 6 10 5 5 5 7 7 15 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 13 13 18 1 1 5 5 19 5 5 5 12 12 29 8 8 8 11 11 31 9 9 9 16 16 20 7 7 7 16 16 33 6 6 6 21 21 35 13 13 13 14 14 37 6 6 6 39 39 40 9 9 9 22 22 42 2 2 10 3 3 13 15 15 19 18 18 18 20 20 44 13 13 13 46 46 47 2 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 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 49 6 11 10 11 11 7 15 17 15 17 17 8 14 25 14 25 25 9 12 26 12 26 26 13 18 27 18 27 27 19 28 19 28 28 12 29 30 29 30 30 11 31 32 31 32 32 16 20 23 20 23 23 16 33 34 33 34 34 21 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 10 21 21 13 22 22 19 24 24 20 44 45 44 45 45 46 47 48 47 48 48 107.7761 115.825 114.7064 118.9882 117.148 118.1955 106.6303 110.089 109.8421 111.7672 111.8944 106.6451 111.7793 114.4542 106.7023 112.0498 105.6965 105.398 108.1897 111.0277 109.6834 111.6202 108.9669 107.3262 111.6788 119.9271 106.5894 104.1702 108.5564 105.3818 123.0417 115.9262 117.1346 117.2769 114.2247 109.8489 111.1625 110.1306 109.174 110.1445 106.3214 111.4936 110.3098 109.6389 108.8451 109.3869 107.0572 107.7738 98.3244 115.9796 116.548 111.3274 106.5565 113.9445 110.1209 110.018 108.7869 107.2429 106.4191 114.3647 110.2246 109.6333 110.4599 106.7436 104.9307 111.0976 110.2102 110.7132 109.2103 109.6129 105.8536 111.5969 110.7095 112.7816 107.2197 107.6857 106.5514 102.7813 112.6448 111.6732 110.961 111.0872 107.7132 118.4488 119.6826 121.8686 124.7256 123.8927 111.3659 119.3924 119.3579 121.2469 103.0219 111.0849 111.6219 108.8347 111.0762 110.9195 110.1687 112.8961 112.4283 107.2662 106.3052 107.4265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A105 A106 4 4 24 24 21 21 3 3 -1 -2 179.9882 estimate D2E/DX2|estimate D2E/DX2 179.9976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 49 49 1 1 1 10 10 10 11 11 11 6 6 11 11 1 1 1 6 6 6 10 10 10 5 5 5 15 15 15 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 7 7 7 15 15 15 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 13 13 13 27 27 27 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 9 9 9 20 20 20 23 23 23 9 9 16 16 23 23 9 9 9 16 16 16 20 20 20 7 7 7 33 33 33 34 34 34 6 6 35 35 36 36 9 9 9 42 42 42 43 43 43 2 2 10 10 3 3 3 13 13 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 22 22 22 22 22 22 10 21 7 15 17 7 15 17 7 15 17 19 28 19 28 12 29 30 12 29 30 12 29 30 8 14 25 8 14 25 8 14 25 21 35 36 21 35 36 21 35 36 39 40 41 39 40 41 39 40 41 9 12 26 9 12 26 9 12 26 16 33 34 16 33 34 16 33 34 13 18 27 13 18 27 13 18 27 11 31 32 11 31 32 11 31 32 16 20 23 16 20 23 16 20 23 22 42 43 22 42 43 22 42 43 2 21 2 21 2 21 8 31 32 8 31 32 8 31 32 14 37 38 14 37 38 14 37 38 3 22 3 22 3 22 46 47 48 46 47 48 46 47 48 13 37 38 13 37 38 13 37 38 19 24 19 24 19 24 20 44 45 20 44 45 20 44 45 15 24 15 24 18 44 45 18 44 45 1.173 -178.7723 -164.3864 -42.9645 74.1792 -97.756 23.666 140.8097 55.2597 176.6817 -66.1746 9.5014 151.0372 -143.2329 -1.6971 162.0966 41.1539 -76.4178 -57.1154 -178.0582 64.3702 96.1192 -24.8235 -142.3951 -52.5527 178.7057 62.5384 -172.9017 58.3567 -57.8105 67.5679 -61.1737 -177.341 -46.2762 -171.431 73.5477 72.0292 -53.1256 -168.147 -165.3913 69.4539 -45.5675 -174.1985 -54.8551 64.4265 67.5768 -173.0797 -53.7982 -54.9228 64.4206 -176.2978 178.6159 55.8085 -62.6404 -51.3834 -174.1907 67.3604 62.9093 -59.8981 -178.347 176.7833 54.2379 -62.7541 48.1777 -74.3678 168.6402 -66.2982 171.1564 54.1644 61.3021 -176.503 -57.1068 -176.2519 -54.057 65.3393 -57.8955 64.2994 -176.3043 -55.8972 -176.9553 65.3888 -176.7012 62.2407 -55.4152 63.966 -57.0921 -174.748 -65.3954 173.1884 60.13 163.7542 42.3379 -70.7204 51.8327 -69.5835 177.3582 -169.9445 70.5768 -50.7913 -44.1445 -163.6232 75.0087 70.0527 -49.426 -170.7941 -135.727 44.217 156.7899 -23.2661 14.1081 -165.9479 54.7077 176.6164 -66.7248 176.8406 -61.2507 55.4081 -66.7696 55.1391 171.7979 58.2612 -62.9268 -179.6974 167.537 46.349 -70.4216 -69.9808 168.8313 52.0606 155.2417 -26.1639 40.5346 -140.871 -84.4028 94.1916 177.9491 -62.1586 59.5783 -58.3544 61.538 -176.7252 69.716 -170.3917 -48.6548 -51.8555 69.9175 -174.5345 71.418 -166.809 -51.261 -173.861 -52.0881 63.4599 36.9894 -143.6075 162.02 -18.5769 -84.4384 94.9647 26.185 -90.194 145.4407 146.8275 30.4485 -93.9168 -93.3761 150.2449 25.8796 179.3071 -0.0844 -0.6363 179.9722 179.0548 -62.9742 59.4213 0.4465 118.4175 -119.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16973 LenP2D= 54282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.57D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00234 0.00400 0.00454 0.00512 0.00541 0.00589 0.00666 0.00687 0.01010 0.01361 0.01458 0.01499 0.01559 0.01794 0.01928 0.02098 0.02329 0.02646 0.02796 0.02966 0.03349 0.03481 0.03721 0.03814 0.03966 0.04118 0.04327 0.04618 0.04654 0.04715 0.04744 0.04865 0.04989 0.05097 0.05240 0.05246 0.05254 0.05290 0.05433 0.05549 0.05580 0.05592 0.05642 0.05805 0.06045 0.06144 0.06485 0.06769 0.07177 0.07225 0.07520 0.07645 0.07874 0.07940 0.08155 0.08182 0.08461 0.08489 0.09209 0.09292 0.09744 0.10518 0.10572 0.11061 0.11288 0.12763 0.12861 0.13657 0.14304 0.14375 0.15499 0.15727 0.15984 0.16000 0.16002 0.16026 0.16047 0.16472 0.16660 0.17366 0.18487 0.18828 0.19575 0.19736 0.21214 0.22331 0.22648 0.24523 0.24991 0.25171 0.25210 0.25731 0.25861 0.26402 0.26854 0.27182 0.27913 0.28019 0.28099 0.28359 0.28558 0.29024 0.29063 0.29079 0.29877 0.30601 0.30696 0.31014 0.31568 0.33277 0.33502 0.33589 0.33719 0.33928 0.33968 0.34037 0.34043 0.34062 0.34092 0.34144 0.34180 0.34182 0.34207 0.34216 0.34252 0.34275 0.34304 0.34309 0.34379 0.34454 0.34469 0.34580 0.35210 0.36230 0.41764 0.48093 0.52906 0.53632 0.94667 1.28310 RFO step: Lambda=-1.68632115D-06. 1 2 3 0.00109094 0.00000211 0.00000000 0.00000178 0.00000090 0.00000090 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.86863 2.88317 2.64030 1.87019 2.36843 2.26444 2.91828 2.84766 2.86974 2.98916 2.95773 2.93624 2.96985 2.94493 2.10550 2.91150 2.92527 2.09812 2.94308 2.93422 2.10875 2.80671 2.08205 2.92370 2.08894 2.09085 2.09038 2.09869 2.91284 2.91295 2.95408 2.93794 2.09203 2.08891 2.88418 2.08283 2.09181 2.09432 2.08973 2.08654 2.08834 2.08492 2.94078 2.08535 2.09081 2.59425 2.92338 2.69662 2.09277 2.08745 2.08752 2.08402 2.08755 1.94916 2.02337 2.02033 2.06299 2.03442 2.05749 1.85587 1.90953 1.91016 1.95678 1.96971 1.86158 1.96173 1.97320 1.85412 1.95247 1.84749 1.86453 1.88197 1.94777 1.90606 1.95260 1.89759 1.87706 1.96295 2.11020 1.85519 1.81965 1.84684 1.85100 2.06074 1.96704 2.09467 2.05444 2.02614 1.90057 1.91847 1.91601 1.94093 1.92152 1.86623 1.94762 1.91801 1.90682 1.91390 1.91156 1.86403 1.90285 1.76670 1.98990 2.04180 1.93456 1.82489 1.98331 1.91410 1.91387 1.91020 1.88208 1.85575 2.00635 1.91294 1.87420 1.91429 1.89061 1.85931 1.92686 1.90659 1.93699 1.91036 1.91964 1.86215 1.93274 1.91836 1.96832 1.87895 1.87869 1.88380 1.79011 1.96666 1.94133 1.95471 1.93926 1.87290 2.07161 2.10499 2.10575 2.20499 2.18809 1.89008 2.07321 2.07824 2.12986 1.84655 1.94744 2.00152 1.88079 1.92733 1.85789 1.90359 1.94912 1.96404 1.88383 1.88169 1.87875 3.12367 3.09257 0.14052 -3.04485 -2.81420 -0.69750 1.33641 -1.61067 0.50603 2.53994 0.99820 3.11490 -1.13437 0.02839 2.66904 -2.57342 0.06723 2.78380 0.65357 -1.39457 -1.02744 3.12552 1.07738 1.58316 -0.54707 -2.59521 -0.92322 3.12898 1.08957 -3.00938 1.04282 -0.99660 1.17114 -1.05984 -3.09926 -0.84453 -3.00977 1.26035 1.20992 -0.95532 -2.96838 -2.90898 1.20896 -0.80410 -2.95266 -0.87881 1.22404 1.26766 -2.94168 -0.83882 -0.88862 1.18522 -2.99510 3.10496 0.95386 -1.11910 -0.93633 -3.08743 1.12280 1.08817 -1.06294 -3.13589 -3.14097 0.99818 -1.03344 0.90641 -1.23763 3.01393 -1.10770 3.03144 0.99982 1.04931 -3.07086 -0.96396 -3.08572 -0.92270 1.18420 -1.01525 1.14776 -3.02852 -0.95229 -3.07928 1.16411 -3.06271 1.09349 -0.94631 1.13787 -0.98912 -3.02892 -1.09099 3.02968 1.08100 2.87556 0.71305 -1.23563 0.92732 -1.23520 3.09931 -2.93335 1.24494 -0.85907 -0.70434 -2.80924 1.36994 1.24090 -0.86400 -2.96801 -2.24378 0.94161 2.82077 -0.27702 0.17233 -2.92546 0.95377 3.08314 -1.15987 3.07034 -1.08348 0.95670 -1.14765 0.98171 3.02189 0.97938 -1.12217 3.11257 2.96896 0.86741 -1.18104 -1.22479 2.95684 0.90840 2.69726 -0.45208 0.63263 -2.51670 -1.51428 1.61958 3.02012 -1.18246 0.93286 -1.10815 0.97244 3.08777 1.10681 -3.09578 -0.98045 -0.92187 1.17742 -3.06523 1.22430 -2.95959 -0.91905 -3.04718 -0.94788 1.09265 0.66595 -2.54015 2.83048 -0.37562 -1.42990 1.64719 0.41078 -1.62997 2.53924 2.52390 0.48315 -1.63082 -1.66496 2.57748 0.46350 3.10657 0.03148 -0.07967 3.12843 -3.12089 -1.03570 0.98691 0.02835 2.11354 -2.14704 -0.00019 -0.00003 0.00013 0.00014 0.00033 0.00069 -0.00002 0.00000 0.00014 0.00008 0.00008 0.00004 0.00001 0.00003 0.00006 0.00001 0.00001 0.00007 0.00006 0.00005 0.00006 0.00004 0.00006 0.00001 0.00005 0.00009 0.00003 0.00007 -0.00002 0.00016 0.00000 0.00001 0.00005 0.00004 0.00000 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0.00036 0.00000 -0.00016 0.00006 0.00019 -0.00005 -0.00004 -0.00007 0.00007 -0.00004 -0.00002 0.00004 0.00002 0.00015 -0.00036 -0.00001 -0.00042 -0.00010 0.00071 -0.00003 -0.00010 0.00012 -0.00003 -0.00007 0.00011 0.00006 0.00007 -0.00002 -0.00014 0.00014 -0.00012 -0.00023 0.00008 -0.00004 0.00034 -0.00018 0.00005 0.00008 -0.00005 -0.00007 -0.00007 0.00003 0.00008 0.00036 0.00019 -0.00019 0.00009 -0.00040 -0.00006 0.00004 -0.00001 -0.00005 0.00007 0.00009 -0.00026 0.00010 -0.00009 -0.00005 0.00011 0.00006 -0.00006 -0.00015 0.00005 -0.00001 0.00011 -0.00020 0.00017 -0.00007 0.00000 -0.00002 -0.00211 0.00007 0.00397 0.00343 0.00034 0.00039 0.00029 0.00076 0.00081 0.00071 0.00006 0.00011 0.00001 -0.00109 -0.00012 -0.00039 0.00058 -0.00052 -0.00066 -0.00055 -0.00022 -0.00035 -0.00024 -0.00086 -0.00100 -0.00089 0.00005 0.00031 0.00002 0.00012 0.00038 0.00009 -0.00022 0.00004 -0.00025 -0.00004 0.00004 0.00016 -0.00004 0.00005 0.00016 0.00032 0.00041 0.00053 0.00089 0.00082 0.00084 0.00097 0.00090 0.00092 0.00067 0.00060 0.00062 0.00010 -0.00013 -0.00001 0.00006 -0.00017 -0.00005 0.00022 -0.00001 0.00011 0.00065 0.00077 0.00063 0.00075 0.00087 0.00073 0.00072 0.00085 0.00070 -0.00070 -0.00061 -0.00060 -0.00042 -0.00033 -0.00032 -0.00044 -0.00035 -0.00034 0.00001 0.00004 -0.00001 -0.00037 -0.00035 -0.00039 -0.00029 -0.00027 -0.00032 0.00065 0.00125 0.00063 0.00062 0.00123 0.00060 0.00073 0.00134 0.00071 0.00099 0.00056 0.00064 0.00115 0.00073 0.00081 0.00091 0.00049 0.00057 -0.00060 -0.00007 -0.00003 0.00050 -0.00087 -0.00034 0.00014 0.00016 0.00020 0.00005 0.00008 0.00012 0.00009 0.00012 0.00016 0.00014 -0.00018 -0.00027 -0.00046 -0.00078 -0.00087 0.00011 -0.00022 -0.00030 0.00519 -0.00321 0.00545 -0.00295 0.00529 -0.00310 0.00122 0.00108 0.00103 0.00135 0.00120 0.00115 0.00125 0.00111 0.00106 -0.00088 -0.00071 -0.00055 -0.00104 -0.00088 -0.00072 -0.00097 -0.00080 -0.00064 -0.00051 -0.00117 -0.00049 -0.00115 -0.00063 -0.00129 -0.00311 -0.00302 -0.00300 -0.00262 -0.00253 -0.00251 -0.00291 -0.00282 -0.00280 0.00084 0.00151 0.00029 0.00097 -0.00427 -0.00422 -0.00430 0.00402 0.00407 0.00400 2.86795 2.88355 2.64053 1.87033 2.36860 2.26468 2.91820 2.84765 2.87003 2.98933 2.95784 2.93630 2.96985 2.94493 2.10559 2.91162 2.92528 2.09824 2.94316 2.93435 2.10883 2.80666 2.08208 2.92371 2.08900 2.09099 2.09043 2.09879 2.91276 2.91313 2.95410 2.93788 2.09211 2.08898 2.88418 2.08290 2.09187 2.09437 2.08982 2.08661 2.08839 2.08500 2.94115 2.08542 2.09086 2.59433 2.92359 2.69671 2.09270 2.08757 2.08760 2.08415 2.08759 1.94923 2.02355 2.02045 2.06297 2.03429 2.05731 1.85588 1.90943 1.90984 1.95687 1.96990 1.86170 1.96175 1.97333 1.85400 1.95219 1.84751 1.86477 1.88222 1.94785 1.90576 1.95261 1.89752 1.87708 1.96311 2.11014 1.85529 1.81964 1.84664 1.85097 2.06031 1.96694 2.09478 2.05437 2.02650 1.90057 1.91830 1.91608 1.94112 1.92147 1.86619 1.94755 1.91808 1.90678 1.91388 1.91160 1.86405 1.90300 1.76634 1.98989 2.04138 1.93446 1.82560 1.98329 1.91400 1.91399 1.91017 1.88200 1.85585 2.00641 1.91301 1.87418 1.91415 1.89075 1.85919 1.92663 1.90667 1.93695 1.91069 1.91947 1.86221 1.93282 1.91831 1.96825 1.87888 1.87872 1.88388 1.79048 1.96685 1.94114 1.95480 1.93886 1.87284 2.07165 2.10498 2.10569 2.20506 2.18818 1.88982 2.07330 2.07815 2.12981 1.84666 1.94750 2.00146 1.88063 1.92738 1.85788 1.90371 1.94892 1.96421 1.88376 1.88169 1.87873 3.12156 3.09264 0.14449 -3.04142 -2.81386 -0.69711 1.33671 -1.60991 0.50684 2.54065 0.99826 3.11501 -1.13436 0.02731 2.66892 -2.57381 0.06780 2.78327 0.65291 -1.39512 -1.02766 3.12517 1.07714 1.58229 -0.54807 -2.59610 -0.92316 3.12930 1.08959 -3.00926 1.04320 -0.99651 1.17092 -1.05981 -3.09951 -0.84458 -3.00973 1.26051 1.20988 -0.95527 -2.96822 -2.90865 1.20937 -0.80357 -2.95177 -0.87799 1.22489 1.26863 -2.94078 -0.83790 -0.88795 1.18582 -2.99448 3.10506 0.95373 -1.11911 -0.93626 -3.08760 1.12275 1.08839 -1.06294 -3.13578 -3.14032 0.99895 -1.03282 0.90715 -1.23676 3.01466 -1.10698 3.03229 1.00053 1.04861 -3.07147 -0.96455 -3.08614 -0.92303 1.18388 -1.01569 1.14741 -3.02886 -0.95228 -3.07924 1.16410 -3.06308 1.09314 -0.94670 1.13757 -0.98940 -3.02924 -1.09035 3.03093 1.08163 2.87619 0.71428 -1.23503 0.92805 -1.23386 3.10002 -2.93236 1.24551 -0.85842 -0.70319 -2.80851 1.37075 1.24181 -0.86351 -2.96744 -2.24439 0.94154 2.82073 -0.27652 0.17146 -2.92580 0.95391 3.08330 -1.15967 3.07040 -1.08340 0.95682 -1.14756 0.98183 3.02205 0.97952 -1.12235 3.11230 2.96850 0.86662 -1.18191 -1.22468 2.95663 0.90809 2.70244 -0.45529 0.63808 -2.51965 -1.50898 1.61647 3.02135 -1.18138 0.93389 -1.10681 0.97365 3.08893 1.10806 -3.09467 -0.97939 -0.92275 1.17671 -3.06578 1.22326 -2.96046 -0.91977 -3.04815 -0.94869 1.09201 0.66544 -2.54131 2.82999 -0.37676 -1.43053 1.64590 0.40767 -1.63299 2.53624 2.52128 0.48062 -1.63333 -1.66787 2.57466 0.46070 3.10741 0.03299 -0.07937 3.12940 -3.12516 -1.03992 0.98261 0.03237 2.11761 -2.14305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000686 0.000055 0.008905 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.989003e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 21 22 22 23 23 23 5 10 19 49 20 24 6 10 11 7 15 17 8 14 25 9 12 26 13 18 27 19 28 12 29 30 31 32 16 20 23 16 33 34 21 35 36 37 38 39 40 41 22 42 43 21 22 24 44 45 46 47 48 1.518 1.5257 1.3972 0.9897 1.2533 1.1983 1.5443 1.5069 1.5186 1.5818 1.5652 1.5538 1.5716 1.5584 1.1142 1.5407 1.548 1.1103 1.5574 1.5527 1.1159 1.4852 1.1018 1.5472 1.1054 1.1064 1.1062 1.1106 1.5414 1.5415 1.5632 1.5547 1.1071 1.1054 1.5262 1.1022 1.1069 1.1083 1.1058 1.1041 1.1051 1.1033 1.5562 1.1035 1.1064 1.3728 1.547 1.427 1.1074 1.1046 1.1047 1.1028 1.1047 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 19 1 1 6 6 10 5 5 5 7 7 15 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 13 13 18 1 1 5 5 19 5 5 5 12 12 29 8 8 8 11 11 31 9 9 9 16 16 20 7 7 7 16 16 33 6 6 6 21 21 35 13 13 13 14 14 37 6 6 6 39 39 40 9 9 9 22 22 42 2 2 10 3 3 13 15 15 19 18 18 18 20 20 44 13 13 13 46 46 47 2 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 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 49 6 11 10 11 11 7 15 17 15 17 17 8 14 25 14 25 25 9 12 26 12 26 26 13 18 27 18 27 27 19 28 19 28 28 12 29 30 29 30 30 11 31 32 31 32 32 16 20 23 20 23 23 16 33 34 33 34 34 21 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 10 21 21 13 22 22 19 24 24 20 44 45 44 45 45 46 47 48 47 48 48 111.6787 115.9306 115.7563 118.2008 116.5636 117.8857 106.3333 109.4081 109.4439 112.1155 112.8563 106.6609 112.3987 113.0559 106.2334 111.8685 105.8534 106.8299 107.8291 111.5988 109.2094 111.8758 108.7241 107.5474 112.4685 120.9057 106.2944 104.2583 105.8162 106.0544 118.0718 112.7029 120.0157 117.7106 116.0894 108.8946 109.9201 109.7794 111.2068 110.095 106.927 111.5903 109.8939 109.2528 109.6581 109.5243 106.801 109.0252 101.2245 114.0128 116.9863 110.8422 104.5584 113.6354 109.6698 109.6567 109.4463 107.8351 106.3264 114.9555 109.6032 107.3838 109.6806 108.324 106.5305 110.401 109.2396 110.9813 109.4553 109.9873 106.6936 110.7379 109.914 112.7767 107.6557 107.6411 107.9338 102.5658 112.6815 111.2303 111.9967 111.1112 107.3092 118.6945 120.607 120.6503 126.3366 125.3683 108.2935 118.786 119.0743 122.032 105.7996 111.58 114.6785 107.7611 110.4278 106.4492 109.0679 111.6763 112.5311 107.9355 107.8128 107.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 4 24 21 3 -1 178.9729 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 49 49 1 1 1 10 10 10 11 11 11 6 6 11 11 1 1 1 6 6 6 10 10 10 5 5 5 15 15 15 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 7 7 7 15 15 15 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 13 13 13 27 27 27 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 9 9 9 20 20 20 23 23 23 9 9 16 16 23 23 9 9 9 16 16 16 20 20 20 7 7 7 33 33 33 34 34 34 6 6 35 35 36 36 9 9 9 42 42 42 43 43 43 2 2 10 10 3 3 3 13 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 19 19 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 22 22 22 22 22 10 21 7 15 17 7 15 17 7 15 17 19 28 19 28 12 29 30 12 29 30 12 29 30 8 14 25 8 14 25 8 14 25 21 35 36 21 35 36 21 35 36 39 40 41 39 40 41 39 40 41 9 12 26 9 12 26 9 12 26 16 33 34 16 33 34 16 33 34 13 18 27 13 18 27 13 18 27 11 31 32 11 31 32 11 31 32 16 20 23 16 20 23 16 20 23 22 42 43 22 42 43 22 42 43 2 21 2 21 2 21 8 31 32 8 31 32 8 31 32 14 37 38 14 37 38 14 37 38 3 22 3 22 3 22 46 47 48 46 47 48 46 47 48 13 37 38 13 37 38 13 37 38 19 24 19 24 19 24 20 44 45 20 44 45 20 44 45 15 24 15 24 18 44 45 18 44 8.0513 -174.4572 -161.2418 -39.9638 76.5708 -92.2845 28.9934 145.5281 57.1929 178.4708 -64.9945 1.6269 152.9248 -147.4462 3.8517 159.4997 37.4466 -79.903 -58.868 179.0789 61.7293 90.7081 -31.345 -148.6946 -52.8965 179.2775 62.4275 -172.4251 59.749 -57.101 67.1014 -60.7246 -177.5746 -48.3881 -172.4474 72.2127 69.3233 -54.736 -170.0759 -166.6722 69.2685 -46.0714 -169.1748 -50.3523 70.1326 72.6318 -168.5457 -48.0608 -50.9142 67.9083 -171.6068 177.9012 54.652 -64.1197 -53.6475 -176.8967 64.3315 62.3475 -60.9017 -179.6734 -179.9644 57.1913 -59.2119 51.9333 -70.9111 172.6857 -63.4668 173.6889 57.2857 60.1211 -175.9472 -55.2308 -176.7987 -52.8669 67.8494 -58.1698 65.7619 -173.5217 -54.5622 -176.4298 66.6985 -175.4801 62.6523 -54.2194 65.1949 -56.6726 -173.5443 -62.5092 173.5878 61.9366 164.7577 40.8548 -70.7964 53.1312 -70.7717 177.5771 -168.0683 71.33 -49.2209 -40.3558 -160.9574 78.4917 71.0984 -49.5033 -170.0542 -128.5593 53.9504 161.6181 -15.8722 9.8739 -167.6164 54.6473 176.6508 -66.4556 175.9176 -62.0789 54.8147 -65.7556 56.2479 173.1415 56.1144 -64.2957 178.3369 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 302.2188999999998 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6.430991 5.764510 6.155949 3.241188 4.420041 6.154330 7.369913 3.762072 2.561507 5.242971 6.608171 5.073064 5.081692 3.833820 4.715814 3.965190 0.000000 6.579250 8.078065 4.226768 7.957120 5.231997 4.240514 3.342049 2.912250 2.958491 6.510058 5.025423 4.324437 2.221134 2.779536 5.334798 2.794216 3.900241 3.668062 6.902183 3.448400 6.386997 4.162164 1.102818 7.183284 4.252936 2.260610 3.915595 7.142126 6.075875 4.760982 4.542494 5.067310 2.187963 3.770222 5.072806 5.992485 3.849190 3.026263 3.740820 4.926979 3.314769 4.656013 3.372292 5.134196 4.567291 1.785165 0.000000 7.681234 8.993456 3.530850 9.228732 6.237208 5.545130 4.414878 3.464926 2.863921 7.443690 5.681169 4.629376 2.233260 4.091045 6.773170 3.532397 5.392980 2.761680 7.946566 2.684806 7.633901 2.976259 1.104684 8.452151 5.106076 2.960911 3.879008 7.868705 6.592553 5.478297 4.481662 5.276685 3.815312 5.136164 6.616460 7.506140 4.374714 3.798305 5.423896 6.385205 4.654648 3.811686 2.250493 4.070117 3.048590 1.785281 1.781870 0.000000 3.726527 0.989659 9.457096 4.642848 3.987533 4.804040 5.217112 5.939890 6.695050 2.510082 4.888907 5.291849 7.722217 6.394893 4.482372 7.202116 6.191444 7.738458 1.988248 8.635213 3.234978 8.679661 8.813299 3.818628 4.448738 6.807542 6.067545 2.275151 4.711855 5.873797 6.187041 4.614295 7.183340 6.209622 5.347287 4.810371 6.752431 8.131901 6.860510 6.228921 6.802628 7.422869 8.394870 8.536015 9.736803 9.628324 8.529976 9.333791 0.000000 0.4101803 0.1586745 0.1413529 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16935 LenP2D= 54045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.60917286317 -1055.66717662605 -0.058003762883 -1055.94876078297 -0.281584156915 -1054.82778266248 1.120978120482 -1055.94432733618 -1.116544673693 -1056.07676896697 -0.132441630795 -1056.07893638500 -0.002167418029 -1056.07949120278 -0.000554817776 -1056.07955945115 -0.000068248371 -1056.07956983426 -0.000010383109 -1056.07973151940 -0.000161685147 -1056.07973310451 -0.000001585110 -1056.07973242158 0.000000682931 -1056.07973330278 -0.000000881194 -1056.07973333934 -0.000000036568 -1056.07973334197 -0.000000002630 -1056.07973334265 -0.000000000674 -1056.07973334271 -0.000000000064 -1056.07973334278 -0.000000000068 -1056.07973334 19 1.052173675285e+03 -6.871732681105e+03 2.557316270621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84786671e-01 3.08717984e+00 1.63389891e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049714050 0.022190703 -0.031910236 0.000527317 -0.006170172 -0.000750204 0.025727671 -0.042604432 -0.000834836 -0.020968589 -0.080539931 0.008917458 0.022396402 -0.006500771 0.003865133 0.004104903 -0.008807544 -0.002086256 0.002685594 0.002361512 -0.002248736 -0.005289127 -0.004053107 0.006872379 -0.010413555 0.011907218 -0.010622384 0.022570029 -0.020790400 0.018739835 0.004392471 0.004126970 0.004435053 0.003342568 -0.000697719 -0.003250740 -0.007527699 0.000775153 0.010363257 -0.001272972 0.004601489 -0.000462290 -0.001396282 0.002724754 -0.001280168 0.000393503 -0.006241349 -0.001907427 -0.002052906 0.003024013 0.000797077 -0.000762501 0.011168371 0.008780958 -0.011062903 0.005988532 0.001485493 -0.002106059 0.009936828 -0.003855892 0.007455527 -0.017604388 -0.011007151 -0.007348841 0.010192322 -0.007070523 0.003117740 0.003222507 -0.002295146 0.019502544 0.077118070 -0.007862454 -0.003447375 -0.001264743 0.007955888 0.003094517 0.003028866 -0.007987366 -0.002265914 -0.007425620 0.002867309 -0.001775783 0.009841927 0.008112720 -0.006022319 0.003479212 0.002012587 0.001518910 0.003035312 -0.006877365 0.005662676 0.003773071 0.001583793 -0.001106428 -0.003545658 0.007345903 0.000799841 0.002562265 -0.007837897 -0.005568776 -0.004426721 -0.000524036 0.003665692 -0.003517231 -0.000461369 -0.000698597 0.005850197 -0.004730432 -0.000366125 -0.001732076 0.006794310 0.002229814 -0.004460105 -0.004062635 0.001413341 -0.005034000 -0.002692070 -0.005905065 0.001806831 -0.000981389 0.006242664 0.003715537 0.000267637 -0.002350875 0.005483929 0.003555158 0.001696199 0.004913083 -0.004584962 0.004041236 -0.002056485 0.006803646 0.009221533 -0.002437662 0.003731838 0.001649942 -0.005730828 -0.000893356 -0.005592009 0.002503446 -0.002910338 0.003632155 0.006043965 0.000982282 -0.006070038 0.010264859 0.015717943 0.080539931 0.013217993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.10049918872 -1056.10124295396 -0.000743765247 -1056.10124962502 -0.000006671054 -1056.10124047233 0.000009152690 -1056.10125864481 -0.000018172483 -1056.10148641480 -0.000227769989 -1056.10148791868 -0.000001503883 -1056.10148691386 0.000001004817 -1056.10148810445 -0.000001190585 -1056.10148812621 -0.000000021764 -1056.10148813173 -0.000000005517 -1056.10148813217 -0.000000000437 -1056.10148813222 -0.000000000054 -1056.10148813228 -0.000000000055 -1056.10148813 14 1.050796579429e+03 -6.828661470479e+03 2.536693103700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822554 -18.793154 -18.760745 -14.006195 -9.998449 -9.988964 -9.986038 -9.981479 -9.946121 -9.941565 -9.941073 -9.923099 -9.920193 -9.919856 -9.919386 -9.918252 -9.915688 -9.915523 -9.912725 -9.911211 -9.903901 -9.901615 -9.901293 -9.900790 -1.003786 -0.981333 -0.956205 -0.827675 -0.804772 -0.782456 -0.758711 -0.730220 -0.718195 -0.694791 -0.673444 -0.663403 -0.632968 -0.630084 -0.615362 -0.604195 -0.578333 -0.568308 -0.549329 -0.532466 -0.524852 -0.508658 -0.492887 -0.469968 -0.457131 -0.444604 -0.439081 -0.433371 -0.423445 -0.415222 -0.412085 -0.408090 -0.398984 -0.393446 -0.387803 -0.386019 -0.369392 -0.365837 -0.363468 -0.361019 -0.352279 -0.349456 -0.345452 -0.342495 -0.340859 -0.335546 -0.331421 -0.329539 -0.320346 -0.313683 -0.308824 -0.306750 -0.302746 -0.298360 -0.292598 -0.292040 -0.289918 -0.285388 -0.277058 -0.270450 -0.262369 -0.236861 -0.210056 -0.198233 -0.085408 -0.069050 -0.012204 0.006810 0.022520 0.029649 0.054761 0.058709 0.063342 0.069156 0.074347 0.079419 0.083919 0.092229 0.094808 0.098567 0.100439 0.106811 0.112346 0.115978 0.118660 0.121489 0.124694 0.129797 0.133225 0.135927 0.139727 0.146020 0.147511 0.154453 0.156491 0.163298 0.165804 0.168934 0.173035 0.176767 0.184559 0.185083 0.188034 0.201167 0.203179 0.210079 0.212312 0.213526 0.215714 0.218237 0.224403 0.232973 0.237819 0.249395 0.258085 0.263111 0.265328 0.267978 0.275816 0.280055 0.284392 0.291544 0.297248 0.300117 0.303662 0.312964 0.320858 0.327362 0.330799 0.335366 0.341787 0.346341 0.352260 0.356621 0.362506 0.368602 0.374009 0.380528 0.386311 0.386435 0.388635 0.400053 0.410431 0.415343 0.425234 0.425899 0.434743 0.441462 0.451999 0.453973 0.458302 0.469518 0.479994 0.480149 0.482952 0.493280 0.502875 0.503897 0.510820 0.514169 0.521641 0.541434 0.550423 0.552126 0.561727 0.563108 0.574797 0.586229 0.592220 0.605065 0.614778 0.628280 0.635055 0.653906 0.663748 0.676390 0.700399 0.707674 0.714305 0.741642 0.757976 0.781674 0.790331 0.812155 0.825305 0.832328 0.850533 0.852264 0.862651 0.872268 0.872617 0.878708 0.882353 0.897138 0.925025 0.938553 0.944039 0.954656 0.961279 0.967731 0.969104 0.976520 0.995594 1.008135 1.030000 1.041311 1.053214 1.064816 1.072777 1.076146 1.095230 1.098734 1.124092 1.130750 1.133922 1.138915 1.150845 1.152552 1.160515 1.167165 1.174212 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13275 0.85885 0.97874 0.97448 1.00412 1.25178 1.04354 0.30752 0.42210 0.30124 1.13231 0.85942 0.95130 0.89438 1.24813 1.16298 1.04148 0.46439 0.36926 0.27341 1.13254 0.85913 0.97925 0.85396 1.14086 1.09098 1.13657 0.33768 0.25986 0.38435 1.16044 0.82964 0.95188 0.76567 0.84084 1.04609 0.81662 0.22557 0.16749 0.22315 1.17448 0.81368 0.75661 0.50861 0.76068 0.89720 0.85860 -0.10146 0.00576 -0.04038 1.17437 0.81376 0.71663 0.59180 0.86060 0.85035 0.85913 -0.02844 -0.06735 -0.06232 1.17436 0.81395 0.71594 0.62375 0.84638 0.86153 0.89342 -0.00865 0.04456 0.12237 1.17430 0.81392 0.71678 0.61012 0.86707 0.86417 0.88980 0.03768 0.04524 0.09718 1.17433 0.81393 0.71600 0.62697 0.87305 0.86645 0.87723 0.03652 0.07254 0.09881 1.17434 0.81396 0.74696 0.64781 0.87907 0.87805 0.83983 0.12819 0.13015 0.14975 1.17424 0.81410 0.71959 0.68679 0.87668 0.88356 0.92248 0.11497 0.14411 0.24090 1.17428 0.81416 0.71971 0.65787 0.87475 0.89826 0.88900 0.11744 0.18124 0.15887 1.17433 0.81385 0.72013 0.54190 0.86073 0.87742 0.85282 -0.06754 -0.01960 -0.06619 1.17427 0.81411 0.71779 0.66721 0.87919 0.88927 0.89388 0.14830 0.17011 0.17390 1.17425 0.81402 0.71730 0.74438 0.89641 0.91117 0.86890 0.18402 0.19883 0.14419 1.17428 0.81413 0.71964 0.67359 0.85844 0.88538 0.91736 0.11320 0.12455 0.24363 1.17422 0.81421 0.72012 0.74541 0.92901 0.91941 0.86825 0.26003 0.23289 0.16818 1.17427 0.81418 0.71908 0.65754 0.85645 0.88840 0.91770 0.10214 0.13914 0.27124 1.17444 0.81384 0.76900 0.36342 0.80631 0.92060 0.79958 0.15902 0.05807 -0.01792 1.17473 0.81366 0.79382 0.39218 0.81665 0.84193 0.76291 0.12876 0.06907 0.16382 1.17422 0.81404 0.74112 0.38621 0.87025 0.86680 0.90434 0.16115 -0.09292 -0.10733 1.17427 0.81415 0.72295 0.64904 0.90997 0.85893 0.90719 0.17987 0.10611 0.18792 1.17423 0.81423 0.72086 0.73156 0.92037 0.92310 0.86590 0.23626 0.24164 0.16868 1.17458 0.81364 0.78340 0.33952 0.80292 0.94435 0.78664 0.21461 0.16673 0.24795 0.51390 0.26131 0.51788 0.25184 0.51510 0.26102 0.51354 0.27225 0.51260 0.26169 0.51247 0.25384 0.51552 0.25798 0.51362 0.27388 0.51689 0.26084 0.51612 0.26242 0.51363 0.25078 0.50745 0.23326 0.51279 0.26546 0.51242 0.25863 0.51160 0.25915 0.50900 0.24494 0.51382 0.26550 0.51583 0.25184 0.51480 0.26851 0.50566 0.24513 0.50732 0.24355 0.50920 0.24447 0.51293 0.25529 0.51240 0.25963 0.48171 0.15205 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.275099 -0.397058 -0.175181 -0.027381 0.366221 0.291477 -0.087593 -0.116256 -0.155819 -0.388116 -0.577432 -0.485582 0.312156 -0.528019 -0.653474 -0.524198 -0.831725 -0.540147 0.153653 0.042451 0.282129 -0.510401 -0.796825 -0.274317 0.224792 0.230281 0.223881 0.214205 0.225706 0.233695 0.226494 0.212502 0.222268 0.221464 0.235593 0.259288 0.221752 0.228947 0.229251 0.246064 0.220685 0.232330 0.216685 0.249213 0.249122 0.246331 0.231782 0.227966 0.366239 0.00000 8.31087503e-01 3.13000220e+00 2.55386464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1124 7.9557 0.6491 8.2569 -172.4294 -167.0210 -130.5164 -2.3084 -6.9463 10.9080 -15.7738 -10.3654 26.1392 -2.3084 -6.9463 10.9080 -37.1196 79.1240 33.6165 42.7812 141.0933 21.7998 -29.9983 9.8386 -4.3854 -22.4847 -7869.4947 -2617.3379 -1225.4078 150.8383 -169.0880 -190.8424 31.0551 -72.1293 21.4871 -2090.2777 -1265.6509 -590.4902 166.1508 -23.1950 -65.5331 0 -1056.1014881 7.735E-9 1.165E-4 -11.727421,-7.7064523,19.4338733,-1.7162144,-5.164394,8.1098566 C01 [X(C20H25N1O3)] 0.8310875 3.1300022 0.2553865 @ 0.000222923 -0.000110403 -0.000014266 0.000112144 -0.000159325 0.000082637 0.000237691 -0.000226427 -0.000061676 -0.000095233 -0.000689703 0.000076702 -0.000452176 0.000058779 -0.000149311 0.000083897 -0.000050516 0.000049501 0.000041280 -0.000020017 -0.000051408 -0.000049335 -0.000063070 0.000080577 -0.000032481 0.000160700 -0.000099219 0.000129238 -0.000085914 0.000044824 0.000160504 0.000032244 0.000052197 -0.000000401 -0.000002629 -0.000069502 0.000016137 0.000111291 -0.000170414 0.000074167 0.000064399 0.000010019 -0.000089406 0.000003018 0.000039301 0.000003409 -0.000061894 0.000091141 -0.000032985 0.000065578 -0.000002056 -0.000133752 0.000069649 0.000087874 -0.000100828 0.000083953 -0.000104034 -0.000280464 -0.000069856 0.000313282 0.000138362 -0.000079257 -0.000031009 0.000086312 0.000114493 -0.000029681 -0.000039810 -0.000016418 0.000062922 -0.000000426 0.000649385 -0.000111001 -0.000032830 0.000013901 0.000069336 0.000010494 0.000003378 -0.000085020 0.000001161 -0.000055220 0.000035691 -0.000025881 0.000064302 0.000009831 -0.000069653 0.000023906 -0.000015149 0.000015461 0.000040798 -0.000085678 0.000002097 0.000040334 -0.000008274 -0.000020678 -0.000023506 0.000048721 0.000049137 0.000021700 -0.000032188 -0.000004772 -0.000050554 0.000017271 0.000013962 -0.000055440 -0.000004450 0.000007465 -0.000009435 -0.000045349 0.000031625 -0.000003745 0.000060953 0.000023642 -0.000022989 -0.000032283 0.000006271 -0.000046335 -0.000040103 -0.000035254 -0.000016949 -0.000009049 0.000047961 0.000009468 0.000002015 -0.000006634 0.000049996 0.000033414 0.000028711 0.000021458 -0.000034189 0.000017431 0.000026680 0.000003848 0.000073577 0.000032424 0.000024672 0.000020358 -0.000024590 -0.000016475 -0.000068785 0.000030945 -0.000030795 0.000029828 0.000036133 -0.000009801 -0.000113461 0.000115281 0.000045653 302.2188999999998 AuxInfo=1/0/N:23,17,18,22,12,14,16,11,15,24,21,8,9,7,20,19,10,13,6,5,4,3,2,1/CRV:10.2,11.3,15.3,16.3,21.1,22.1/rA:49OOO1N1CCCCCCCCCCCCCCC3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s1s5;s5;s8s11;s9;s7;s6;s13s14;s6;s9;s2s10;s3s13;s15s19;s18s20;s13;s4s21;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146806 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:23,17,18,22,12,14,16,11,15,24,21,8,9,7,20,19,10,13,6,5,4,3,2,1/CRV:10.2,11.3,15.3,16.3,21.1,22.1/rA:49OOO1N1CCCCCCCCCCCCCCC3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s1s5;s5;s8s11;s9;s7;s6;s13s14;s6;s9;s2s10;s3s13;s15s19;s18s20;s13;s4s21;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-975.inp" -scrdir="/scratch/" chk=000146806-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146806 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000687 0.000145 0.050874 0.012024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.082414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.0702581742 290 676 290 88 88 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 49 49 49 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 0 302.2188999999998 AuxInfo=1/0/N:23,17,18,22,12,14,16,11,15,24,21,8,9,7,20,19,10,13,6,5,4,3,2,1/CRV:10.2,11.3,15.3,16.3,21.1,22.1/rA:49OOO1N1CCCCCCCCCCCCCCC3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s1s5;s5;s8s11;s9;s7;s6;s13s14;s6;s9;s2s10;s3s13;s15s19;s18s20;s13;s4s21;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692086 0.000000 9.120447 8.991691 0.000000 5.659644 3.663290 8.689509 0.000000 1.518014 3.835028 7.640279 5.570175 0.000000 2.596035 4.343847 6.848116 4.945394 1.544289 0.000000 3.889784 4.736050 5.306665 5.187638 2.502166 1.581797 0.000000 4.434448 5.679842 4.959009 6.686806 2.923586 2.620390 1.571576 0.000000 5.838281 6.414672 3.582160 7.215244 4.322570 3.946985 2.515218 1.540699 0.000000 1.525706 2.480090 8.352978 4.980418 1.506918 2.618215 3.394896 4.002020 5.159510 0.000000 2.571767 4.946366 7.480253 6.975456 1.518599 2.605463 3.005722 2.559784 3.931674 2.591825 0.000000 3.865154 5.287995 6.139044 7.134878 2.494294 3.050428 2.580146 1.547987 2.558767 3.374512 1.547153 0.000000 6.775998 7.279699 2.497276 7.319440 5.289178 4.482658 3.002239 2.575530 1.557412 6.199198 5.135202 3.952453 0.000000 5.174934 5.754450 4.604217 5.200456 3.924278 2.619433 1.558389 2.592859 2.934674 4.779107 4.477513 3.965954 2.542384 0.000000 2.897703 3.794469 7.593993 3.598576 2.537898 1.565165 2.610739 4.007872 5.119748 2.867455 3.944591 4.452879 5.443703 3.130433 0.000000 6.473003 6.594738 3.093667 6.018431 5.106341 4.017377 2.605439 3.041507 2.523211 5.857762 5.399101 4.474435 1.541409 1.554689 4.569945 0.000000 3.241724 5.768867 7.340951 6.052366 2.529151 1.553790 2.612596 3.208409 4.597485 3.848604 3.133726 3.771160 4.899457 3.148612 2.501703 4.587846 0.000000 6.908834 7.599553 3.689995 8.706571 5.422658 5.294355 3.992324 2.691128 1.552721 6.257836 4.652686 3.166238 2.455131 4.426295 6.581001 3.818985 5.791988 0.000000 2.581947 1.397188 8.327917 3.568304 2.591521 2.980848 3.591955 4.625397 5.566815 1.485250 3.889498 4.368740 6.377446 4.664352 2.496383 5.706216 4.375311 6.842233 0.000000 8.101068 8.241559 1.253320 8.333838 6.596463 5.929350 4.391267 3.817830 2.395047 7.373385 6.312256 4.941596 1.541464 3.962080 6.848690 2.628389 6.425452 2.475046 7.511799 0.000000 3.124685 2.406226 7.930606 2.624461 2.961437 2.606705 3.239767 4.609103 5.518223 2.483852 4.405225 4.796320 6.005623 3.911858 1.526241 5.074866 3.896927 6.956819 1.372816 7.231700 0.000000 8.201703 8.456264 2.491693 9.164696 6.694708 6.364610 4.891460 3.896181 2.425712 7.437671 6.100730 4.601510 2.503254 4.918296 7.479240 3.840624 6.899559 1.556193 7.798767 1.546987 7.781486 0.000000 7.248970 8.375933 3.209757 8.289347 5.814922 4.911986 3.731175 3.145600 2.617384 6.978633 5.526106 4.546236 1.563233 3.127449 5.985446 2.556223 4.827628 3.086380 7.313680 2.455855 6.857245 3.243413 0.000000 4.488182 2.841315 8.259797 1.198288 4.378880 3.844760 4.219659 5.690498 6.369780 3.810676 5.797141 6.039226 6.636503 4.488742 2.546057 5.468822 5.031238 7.852400 2.449283 7.750275 1.426988 8.466346 7.573592 0.000000 3.993210 3.950054 5.365250 4.640250 2.700096 2.174593 1.114184 2.160541 2.711529 3.087510 3.325341 2.775194 3.364865 2.162274 2.779340 2.842577 3.533978 4.165834 3.022069 4.514390 2.835705 4.949801 4.437815 3.701310 0.000000 4.743942 6.543576 5.232027 7.363742 3.331311 2.889492 2.202448 1.110278 2.169037 4.648758 2.815115 2.159939 2.791474 2.866058 4.363944 3.407799 2.893944 2.998570 5.376455 4.102917 5.251388 4.215253 2.756150 6.364109 3.085238 0.000000 5.854076 5.783342 3.674232 6.678576 4.393153 4.123172 2.647636 2.140973 1.115905 4.913870 4.197037 2.821029 2.148982 3.154395 5.077339 2.643374 5.089110 2.148147 5.129717 2.653698 5.165642 2.690970 3.534650 5.894555 2.363733 3.062034 0.000000 2.199830 2.657926 8.731855 5.760639 2.242498 3.567195 4.117004 4.415339 5.451580 1.101775 2.755129 3.444320 6.672793 5.587422 3.958458 6.503014 4.749679 6.345811 2.204354 7.708294 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4.587680 5.222856 4.988065 5.633113 5.040083 6.104218 5.284656 2.972339 2.077569 0.000000 2.675299 4.202540 8.604102 4.058380 2.846203 2.170329 3.538388 4.784855 6.034947 3.150630 4.262255 5.079805 6.381868 4.062613 1.106940 5.565138 2.575248 7.440437 2.936761 7.833341 2.148727 8.428340 6.760641 3.074525 3.812257 4.983363 6.075807 4.237128 4.910740 4.459600 6.086418 5.349052 4.172165 3.709965 1.770424 0.000000 6.624285 6.133759 3.138388 5.579169 5.297106 4.360236 2.912365 3.465179 2.784794 5.778389 5.678197 4.684060 2.174861 2.189309 4.728277 1.108264 5.228515 4.052427 5.447417 2.813198 4.892179 3.932798 3.507124 5.123561 2.704719 4.101390 2.435628 6.344753 6.569057 6.156667 5.357915 4.574474 3.095551 2.456544 4.362562 5.802093 0.000000 7.346599 7.458085 3.038636 6.395301 6.039118 4.809495 3.552114 4.038693 3.500190 6.816265 6.387809 5.522768 2.195332 2.194365 5.195076 1.105836 5.179719 4.631211 6.569196 2.971214 5.781242 4.405810 2.750065 6.000830 3.851863 4.222514 3.680604 7.524167 7.409406 6.583315 6.095955 5.731448 2.479789 2.517827 4.568932 6.132814 1.776293 0.000000 4.148073 6.311549 7.229359 5.937379 3.490929 2.201904 2.973484 3.774525 4.959482 4.682483 4.186618 4.634315 4.916895 2.937665 2.662913 4.395332 1.104148 6.226317 4.935454 6.455902 4.169219 7.151871 4.717351 5.061914 3.919112 3.403532 5.466443 5.658042 5.184080 3.875800 5.385003 5.342114 2.319427 3.120770 2.520144 2.742823 5.123997 4.768308 0.000000 2.864024 5.877832 8.437630 6.340706 2.691419 2.192084 3.556373 4.113113 5.578400 3.873591 3.361115 4.366207 5.984285 4.200497 2.795610 5.670754 1.105103 6.709442 4.499415 7.500926 4.130183 7.900595 5.884344 5.301106 4.347569 3.800482 6.031173 4.756247 4.129656 2.939191 5.080205 5.093852 3.838719 4.422950 3.278464 2.419686 6.261464 6.257032 1.783412 0.000000 3.801845 6.474884 7.034093 7.004908 2.893699 2.226851 2.813032 2.839085 4.213808 4.370247 2.932138 3.408762 4.562690 3.377815 3.493488 4.596135 1.103294 5.196153 5.111431 6.042058 4.790725 6.375775 4.268198 5.969476 3.842385 2.199856 4.903717 5.110370 3.933915 2.341516 3.935803 4.343715 2.873492 4.015562 3.773406 3.653167 5.350147 5.207808 1.781786 1.785881 0.000000 6.857726 7.417488 4.539058 8.961173 5.444870 5.614721 4.429019 3.097275 2.224892 6.112008 4.536941 3.028620 3.434946 5.141165 6.909269 4.651577 6.249281 1.103518 6.791369 3.385479 7.118958 2.219441 4.165124 8.067253 4.425961 3.562136 2.449130 6.008144 4.951101 4.930632 2.551723 2.992561 5.583848 6.084348 7.227254 7.744993 4.713895 5.551710 6.827823 7.070016 5.679955 0.000000 7.097045 8.273262 4.215583 9.367079 5.643816 5.505489 4.373309 2.926378 2.208907 6.668076 4.713040 3.392602 2.860455 4.771247 6.908277 4.318175 5.714285 1.106406 7.396003 3.035607 7.478747 2.210469 2.900726 8.463686 4.782062 2.820384 3.083641 6.788500 5.360148 4.727392 2.868104 3.878291 4.870482 5.845874 7.079522 7.666194 4.779895 5.028739 6.148561 6.590027 4.945041 1.780004 0.000000 8.530586 8.352387 2.805543 9.190239 7.058041 6.838539 5.339560 4.463695 2.972885 7.598189 6.515969 4.977011 3.234085 5.455675 7.853528 4.324071 7.567525 2.217184 7.868821 2.159822 7.946666 1.107446 4.237246 8.547509 5.167166 4.985439 2.816680 7.626001 7.070772 6.961437 4.820320 4.757595 6.020037 6.249392 7.885816 8.849757 4.128603 4.927578 7.862675 8.549246 7.136444 2.427061 3.082443 0.000000 9.100523 9.534833 2.830999 10.220379 7.594641 7.260872 5.832999 4.741213 3.370211 8.418879 6.886284 5.416493 3.271615 5.782590 8.433560 4.682107 7.642646 2.253314 8.848133 2.192316 8.820771 1.104633 3.588490 9.524242 5.989274 4.869081 3.773852 8.530667 7.525696 7.060687 5.051756 5.545793 6.036580 6.720640 8.399069 9.347958 4.883412 5.091973 7.865416 8.635814 7.013481 2.843604 2.460903 1.771850 0.000000 8.140395 9.118522 3.010664 8.640049 6.738763 5.692809 4.524487 4.168760 3.550413 7.871457 6.567226 5.615305 2.189127 3.593643 6.593907 2.817120 5.547690 3.981012 8.073121 2.695415 7.481423 3.769488 1.104669 8.045179 5.189090 3.803134 4.327537 8.470177 7.586925 6.430991 5.764510 6.155949 3.241189 4.420041 6.154330 7.369913 3.762073 2.561508 5.242971 6.608170 5.073064 5.081692 3.833820 4.715814 3.965190 0.000000 6.579250 8.078065 4.226768 7.957121 5.231996 4.240514 3.342049 2.912250 2.958491 6.510058 5.025423 4.324437 2.221134 2.779535 5.334799 2.794217 3.900241 3.668062 6.902183 3.448400 6.386998 4.162164 1.102818 7.183285 4.252936 2.260610 3.915595 7.142126 6.075875 4.760982 4.542495 5.067310 2.187964 3.770222 5.072805 5.992485 3.849190 3.026263 3.740820 4.926979 3.314769 4.656013 3.372292 5.134196 4.567291 1.785165 0.000000 7.681234 8.993457 3.530851 9.228733 6.237208 5.545130 4.414878 3.464926 2.863920 7.443690 5.681169 4.629376 2.233260 4.091045 6.773170 3.532398 5.392980 2.761681 7.946566 2.684807 7.633901 2.976260 1.104684 8.452151 5.106076 2.960911 3.879009 7.868705 6.592552 5.478297 4.481662 5.276685 3.815312 5.136165 6.616459 7.506140 4.374714 3.798305 5.423895 6.385205 4.654648 3.811687 2.250493 4.070117 3.048591 1.785281 1.781870 0.000000 3.726527 0.989660 9.457096 4.642848 3.987533 4.804040 5.217112 5.939890 6.695051 2.510082 4.888907 5.291848 7.722217 6.394893 4.482371 7.202116 6.191444 7.738457 1.988248 8.635213 3.234977 8.679661 8.813300 3.818628 4.448737 6.807542 6.067545 2.275151 4.711855 5.873797 6.187040 4.614295 7.183340 6.209622 5.347288 4.810372 6.752430 8.131901 6.860509 6.228921 6.802628 7.422869 8.394869 8.536015 9.736803 9.628324 8.529976 9.333790 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:23,17,18,22,12,14,16,11,15,24,21,8,9,7,20,19,10,13,6,5,4,3,2,1/CRV:10.2,11.3,15.3,16.3,21.1,22.1/rA:49OOO1N1CCCCCCCCCCCCCCC3C3C3CCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s1s5;s5;s8s11;s9;s7;s6;s13s14;s6;s9;s2s10;s3s13;s15s19;s18s20;s13;s4s21;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101803 0.1586745 0.1413529 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= 18915 NPrTT= 95845 LenC2= 16935 LenP2D= 54045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 280 280 280 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.65377744377 -1055.80858839417 -0.154810950392 -1055.92238558900 -0.113797194832 -1055.01362458212 0.908761006880 -1056.01004678275 -0.996422200631 -1056.09529691206 -0.085250129316 -1056.09976882333 -0.004471911271 -1056.10101313388 -0.001244310541 -1056.10109397631 -0.000080842435 -1056.10113030031 -0.000036323998 -1056.10157082748 -0.000440527171 -1056.10157248655 -0.000001659070 -1056.10157172749 0.000000759062 -1056.10157267642 -0.000000948928 -1056.10157270894 -0.000000032524 -1056.10157271365 -0.000000004713 -1056.10157271473 -0.000000001075 -1056.10157271475 -0.000000000017 -1056.10157271483 -0.000000000082 -1056.10157271 19 1.050796279936e+03 -6.828661152708e+03 2.536693041883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565359. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.38D+02 1.41D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.44D+02 4.13D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.11D+00 9.36D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D-03 2.10D-03. 81 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.38D-07 6.02D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.89D-11 5.13D-07. 1 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.21D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.951 -6.813 231.082 3.955 8.522 187.443 332.431 -0.248 472.519 15.614 22.555 354.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7591.200S 2017-07-20T14:46:46.000+02:00 -18.82255 -18.79315 -18.76074 -14.00619 -9.99845 -9.98896 -9.98604 -9.98149 -9.94612 -9.94157 -9.94107 -9.92310 -9.92020 -9.91986 -9.91939 -9.91826 -9.91569 -9.91553 -9.91272 -9.91121 -9.90390 -9.90161 -9.90129 -9.90079 -1.00379 -0.98134 -0.95620 -0.82767 -0.80478 -0.78246 -0.75871 -0.73022 -0.71819 -0.69479 -0.67344 -0.66340 -0.63297 -0.63008 -0.61536 -0.60419 -0.57833 -0.56831 -0.54933 -0.53246 -0.52485 -0.50866 -0.49289 -0.46997 -0.45713 -0.44460 -0.43908 -0.43338 -0.42345 -0.41522 -0.41209 -0.40809 -0.39898 -0.39345 -0.38780 -0.38602 -0.36939 -0.36584 -0.36347 -0.36102 -0.35228 -0.34945 -0.34545 -0.34249 -0.34086 -0.33555 -0.33142 -0.32954 -0.32035 -0.31368 -0.30882 -0.30675 -0.30274 -0.29836 -0.29260 -0.29204 -0.28992 -0.28539 -0.27706 -0.27045 -0.26237 -0.23686 -0.21006 -0.19823 -0.08541 -0.06905 -0.01220 0.00681 0.02251 0.02965 0.05476 0.05871 0.06334 0.06916 0.07435 0.07942 0.08392 0.09223 0.09481 0.09857 0.10045 0.10681 0.11235 0.11598 0.11866 0.12149 0.12470 0.12980 0.13322 0.13593 0.13973 0.14602 0.14751 0.15445 0.15649 0.16330 0.16581 0.16894 0.17304 0.17677 0.18456 0.18508 0.18804 0.20117 0.20318 0.21008 0.21231 0.21353 0.21572 0.21824 0.22441 0.23297 0.23782 0.24939 0.25809 0.26311 0.26533 0.26798 0.27582 0.28005 0.28440 0.29155 0.29725 0.30012 0.30366 0.31296 0.32086 0.32736 0.33080 0.33537 0.34179 0.34634 0.35226 0.35662 0.36251 0.36860 0.37402 0.38053 0.38632 0.38644 0.38864 0.40005 0.41043 0.41535 0.42523 0.42591 0.43475 0.44147 0.45200 0.45397 0.45830 0.46951 0.48000 0.48015 0.48296 0.49329 0.50288 0.50390 0.51082 0.51417 0.52165 0.54143 0.55043 0.55213 0.56172 0.56312 0.57480 0.58623 0.59222 0.60505 0.61478 0.62828 0.63505 0.65389 0.66375 0.67639 0.70039 0.70768 0.71429 0.74164 0.75797 0.78168 0.79033 0.81214 0.82529 0.83232 0.85053 0.85226 0.86265 0.87227 0.87262 0.87870 0.88234 0.89713 0.92503 0.93854 0.94404 0.95465 0.96128 0.96773 0.96910 0.97652 0.99559 1.00814 1.03000 1.04132 1.05321 1.06482 1.07277 1.07615 1.09523 1.09873 1.12409 1.13074 1.13391 1.13892 1.15084 1.15255 1.16052 1.16717 1.17421 1.18752 1.20516 1.21339 1.23983 1.25342 1.26018 1.29533 1.31895 1.33355 1.36259 1.36875 1.38437 1.44483 1.45185 1.47447 1.49377 1.59799 1.61667 1.69586 1.70829 1.74529 22.32665 22.42932 22.50253 22.54829 22.58173 22.58947 22.59638 22.61434 22.62096 22.63873 22.65793 22.66048 22.66798 22.68002 22.68444 22.70637 22.72832 22.74002 22.74790 22.75391 31.49670 41.49096 41.54442 41.55016 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.275120 -0.397060 -0.175190 -0.027379 0.366013 0.291447 -0.087534 -0.116663 -0.155612 -0.388076 -0.577442 -0.485343 0.312011 -0.527691 -0.653317 -0.524325 -0.831702 -0.540195 0.153654 0.042483 0.282122 -0.510336 -0.796827 -0.274322 0.224743 0.230331 0.223854 0.214204 0.225721 0.233732 0.226462 0.212477 0.222212 0.221399 0.235583 0.259265 0.221777 0.228951 0.229254 0.246054 0.220674 0.232343 0.216695 0.249201 0.249111 0.246339 0.231804 0.227979 0.366240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.275120 -0.030820 -0.175190 -0.027379 0.366013 0.291447 0.137209 0.113667 0.068242 -0.173872 -0.117989 -0.046404 0.312011 -0.084080 -0.158469 -0.073597 -0.135720 -0.091157 0.153654 0.042483 0.282122 -0.012024 -0.090704 -0.274322 0.00000 7.73981634e-01 -3.15017688e+00 -1.73922389e-01 2.27951308e+02 -6.81311673e+00 2.31082475e+02 3.95483672e+00 8.52231522e+00 1.87443152e+02 0.0004 0.0005 0.0008 4.3291 9.4132 20.7331 34.6774 44.5898 56.1981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5611 44.5522 56.1017 70.5900 105.7692 127.9988 145.0684 159.0299 178.2015 191.0431 198.7174 223.0393 231.9077 241.7281 257.5043 261.7969 273.7983 279.4747 287.6554 301.1992 304.5676 324.4081 335.9881 362.2651 371.3959 406.3217 412.2179 428.2041 439.2739 462.3200 483.4118 514.1406 526.4258 532.2516 552.6041 569.1935 575.0297 590.4611 635.2959 647.2291 656.2369 670.2417 703.3832 735.1555 776.4171 793.7892 816.7259 824.3887 829.0280 848.6398 866.8452 890.4714 911.8895 936.1442 939.0455 947.3227 968.4340 985.7093 998.2077 1004.1174 1010.0963 1015.4054 1026.8789 1046.2550 1051.0784 1067.3332 1077.3638 1087.7072 1103.8485 1113.7204 1125.3461 1136.8325 1143.7948 1164.6859 1170.0466 1179.6528 1188.3550 1197.0800 1210.1416 1216.0545 1239.4602 1239.7088 1249.5512 1253.1619 1259.5649 1265.4836 1282.7673 1288.7475 1290.9179 1304.8032 1305.0953 1320.1305 1327.8308 1329.9371 1333.4963 1336.3937 1344.2305 1352.5793 1373.1156 1385.9906 1391.2268 1413.8993 1427.6855 1459.3890 1461.7187 1465.8624 1470.1412 1473.4716 1476.1613 1484.5063 1489.0018 1490.6692 1491.4974 1657.1678 1675.7115 2161.8532 2907.3877 2928.1304 2957.0779 2970.3308 2982.3797 2986.0080 2987.9440 2991.8319 2996.8889 2997.8038 3000.3577 3003.3523 3035.8594 3041.8957 3051.6764 3054.4692 3057.3021 3060.7148 3071.4495 3071.6360 3079.6246 3082.5795 3086.3784 3086.8807 3578.1591 6.5830 4.4304 7.2370 5.3595 3.2672 7.0592 4.7655 3.2561 2.6369 2.6208 1.5214 1.3341 2.1140 2.4620 2.5169 2.3340 1.9586 2.5549 3.1237 4.1014 2.6081 2.1454 3.6564 2.8632 2.4591 3.7648 4.4199 4.1683 4.3845 3.7162 3.8556 4.5167 3.1202 2.5246 2.7366 3.4717 4.2745 4.0959 4.6394 4.1788 4.4195 4.0001 2.8228 5.4386 3.7319 2.3839 1.9082 2.1831 2.9433 2.3974 2.0688 2.2427 2.0370 1.7516 1.8410 1.8852 1.9853 2.1082 1.8112 2.1580 1.7129 2.0659 1.7738 1.9106 2.9091 2.2011 2.9107 1.7393 2.3151 2.1388 1.9727 1.7288 2.2720 2.5201 1.8420 2.0222 1.6408 1.6322 1.7247 1.9309 1.8515 1.8634 1.6237 1.7120 1.7530 1.4479 1.8243 1.5253 1.4308 1.8135 1.3021 1.3745 1.5179 1.3940 1.4428 1.7036 1.4776 1.5185 1.4901 1.1905 1.2182 3.2681 1.0808 1.0814 1.0763 1.0883 1.0844 1.0797 1.0780 1.0589 1.0680 1.0754 1.0605 12.0562 6.9001 12.6102 1.0809 1.0810 1.0705 1.0762 1.0617 1.0452 1.0366 1.0533 1.0608 1.0596 1.0649 1.0662 1.0963 1.0980 1.1024 1.1020 1.0985 1.0892 1.0980 1.0998 1.0990 1.0992 1.0992 1.0986 1.0665 0.0046 0.0052 0.0134 0.0157 0.0215 0.0681 0.0591 0.0485 0.0493 0.0564 0.0354 0.0391 0.0670 0.0848 0.0983 0.0943 0.0865 0.1176 0.1523 0.2192 0.1425 0.1330 0.2432 0.2214 0.1998 0.3662 0.4425 0.4503 0.4985 0.4680 0.5309 0.7035 0.5095 0.4214 0.4924 0.6627 0.8327 0.8414 1.1032 1.0314 1.1214 1.0587 0.8228 1.7318 1.3255 0.8850 0.7500 0.8741 1.1919 1.0173 0.9159 1.0477 0.9980 0.9044 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