Gaussian 09 GINC-KIMIK2024 CBGUSER 000223656 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,14,13,10,9,8,6,7,11,15,12,5,3,4,2,1/CRV:17.3,18.3,21.1,22.1/rA:57OO1OO1CCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s9;s1s7;s1s2s5;s10;s13;s3s4s5;s14;s16;s17;s18;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26817.inp" -scrdir="/scratch/" chk=000223656.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 15 52 15 6 7 12 15 8 24 25 11 26 27 9 28 29 10 30 31 13 32 33 34 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 20 46 47 21 48 49 22 50 51 23 53 54 55 56 57 1.4586 1.3832 1.197 1.3759 0.989 1.2006 1.5371 1.5457 1.5479 1.5338 1.5344 1.1095 1.1114 1.5358 1.1063 1.1062 1.5333 1.1143 1.108 1.535 1.1079 1.1067 1.5344 1.1074 1.1081 1.1041 1.1018 1.5348 1.1069 1.1072 1.5346 1.1074 1.1072 1.5347 1.107 1.1071 1.5347 1.1072 1.1071 1.5347 1.1071 1.107 1.5347 1.1071 1.1071 1.5345 1.1071 1.107 1.5352 1.1069 1.1069 1.5271 1.1076 1.1076 1.0959 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 15 6 6 6 7 7 12 5 5 5 8 8 24 5 5 5 11 11 26 6 6 6 9 9 28 8 8 8 10 10 30 9 9 9 13 13 32 1 1 1 7 7 34 1 1 2 10 10 10 14 14 36 13 13 13 16 16 38 3 3 4 14 14 14 17 17 40 16 16 16 18 18 42 17 17 17 19 19 44 18 18 18 20 20 46 19 19 19 21 21 48 20 20 20 22 22 50 21 21 21 23 23 53 22 22 22 55 55 56 1 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 52 7 12 15 12 15 15 8 24 25 24 25 25 11 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 7 34 35 34 35 35 2 5 5 14 36 37 36 37 37 16 38 39 38 39 39 4 5 5 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 20 46 47 46 47 47 21 48 49 48 49 49 22 50 51 50 51 51 23 53 54 53 54 54 55 56 57 56 57 57 111.4268 115.6184 112.4551 109.4886 112.6538 103.9125 108.0853 109.8745 113.1603 109.5071 109.175 110.0606 109.2694 105.3702 105.4844 111.2907 112.5061 110.9004 111.257 105.5201 111.1949 109.7963 110.8863 109.8252 109.994 104.9627 111.0695 109.9836 110.3331 109.6138 109.7447 105.9677 111.416 110.0246 109.8575 109.8932 109.8559 105.633 107.1056 105.613 104.7509 113.6279 114.1813 110.7127 119.4741 110.1661 130.3094 111.3299 109.9847 109.9179 109.8159 109.786 105.8609 111.4397 109.8798 109.9178 109.8522 109.8673 105.7263 116.7753 116.2903 126.8342 111.4018 109.9077 109.8872 109.8444 109.8333 105.8149 111.4452 109.8761 109.8897 109.8566 109.8637 105.7527 111.4242 109.8764 109.8853 109.8491 109.8546 105.7977 111.4528 109.8769 109.8835 109.853 109.8567 105.761 111.4318 109.8615 109.8659 109.8644 109.8675 105.7957 111.5005 109.959 109.9624 109.7793 109.7819 105.6946 111.7157 109.8543 109.8571 109.7031 109.7054 105.8358 111.6086 111.1947 111.6052 107.4249 107.3561 107.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 12 12 12 11 11 52 52 7 7 7 12 12 12 15 15 15 6 6 6 12 12 12 15 15 15 6 6 7 7 15 15 6 6 7 7 12 12 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 20 50 50 50 51 51 51 21 21 21 53 53 53 54 54 54 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 12 12 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 34 35 2 5 4 5 8 24 25 8 24 25 8 24 25 11 26 27 11 26 27 11 26 27 1 2 1 2 1 2 3 4 3 4 3 4 9 28 29 9 28 29 9 28 29 1 34 35 1 34 35 1 34 35 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 23 53 54 23 53 54 23 53 54 55 56 57 55 56 57 55 56 57 -10.8923 110.5347 -132.508 -179.2537 3.0688 -176.4808 6.9071 -178.4293 -55.2442 59.6476 66.5946 -170.2203 -55.3286 -55.9852 67.1999 -177.9083 -130.1753 -9.8272 108.3577 -11.8631 108.4851 -133.3301 104.8377 -134.8141 -16.6292 126.212 -51.1363 5.8753 -171.473 -109.5678 73.0839 -36.4392 147.3403 88.4296 -87.7909 -158.802 24.9775 -179.9016 -58.1536 57.3813 57.2195 178.9676 -65.4976 -58.0314 63.7167 179.2515 14.0228 -102.2083 129.5038 -106.5813 137.1877 8.8997 136.2967 20.0656 -108.2223 -179.6667 58.8082 -57.7386 58.6022 -62.923 -179.4697 -56.4369 -177.9621 65.4912 -179.927 57.9344 -57.951 -58.1857 179.6757 63.7903 57.8028 -64.3358 179.7788 -179.9819 -58.0269 58.1467 -57.7674 64.1876 -179.6388 58.0411 179.9961 -63.8303 179.9869 -58.0105 57.939 57.9341 179.9367 -64.1138 -58.0652 63.9374 179.8868 -179.9989 -58.0124 58.0428 57.9826 179.9691 -63.9758 -57.9218 64.0647 -179.8801 179.9923 -57.9984 57.9646 57.9692 179.9784 -64.0585 -58.0182 63.9911 179.9541 -179.9977 58.0164 -57.9986 57.9818 -64.0041 179.9808 -57.955 -179.9409 64.0441 179.9942 -57.9954 57.9746 -58.0041 64.0063 179.9763 57.9774 179.9879 -64.0422 179.9947 57.9947 -57.9982 57.9705 -64.0295 179.9776 -57.9701 -179.9702 64.0369 179.998 -57.9963 57.9866 -58.0036 64.002 179.985 57.9919 179.9976 -64.0195 179.9945 58.013 -58.0191 57.8852 -64.0964 179.8715 -57.8899 -179.8714 64.0965 60.0444 179.9818 -60.0863 -177.8872 -57.9497 61.9821 -62.0292 57.9082 177.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 340 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105696 LenC2= 13735 LenP2D= 42024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.06D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00294 0.00300 0.00304 0.00307 0.00307 0.00307 0.00308 0.00309 0.00310 0.00314 0.00324 0.00351 0.00407 0.00552 0.00750 0.00936 0.01964 0.02427 0.03388 0.03404 0.03406 0.03408 0.03409 0.03411 0.03415 0.03419 0.03429 0.03459 0.03476 0.03623 0.03705 0.04035 0.04282 0.04369 0.04575 0.04742 0.04768 0.04769 0.04769 0.04770 0.04770 0.04771 0.04772 0.04783 0.04793 0.04807 0.04855 0.04919 0.05165 0.05480 0.05556 0.05627 0.06129 0.06767 0.08195 0.08359 0.08400 0.08409 0.08417 0.08425 0.08429 0.08432 0.08434 0.08439 0.08440 0.08445 0.08456 0.08675 0.08906 0.11171 0.11407 0.12038 0.12235 0.12256 0.12269 0.12278 0.12280 0.12283 0.12283 0.12286 0.12289 0.12293 0.12365 0.12699 0.13850 0.15293 0.16001 0.16005 0.16011 0.18891 0.19643 0.21877 0.21901 0.21906 0.21908 0.21909 0.21910 0.21911 0.21912 0.21919 0.21977 0.22219 0.22825 0.23266 0.24014 0.25392 0.26180 0.26793 0.27335 0.28226 0.28739 0.28948 0.28970 0.28990 0.28993 0.28994 0.28996 0.28999 0.29010 0.29020 0.29103 0.29376 0.29708 0.30151 0.31659 0.32467 0.32531 0.32633 0.32805 0.32827 0.32856 0.32859 0.32871 0.32879 0.32882 0.32896 0.32898 0.32901 0.32902 0.32907 0.32908 0.32910 0.32913 0.32914 0.32917 0.32919 0.32923 0.32925 0.32928 0.32942 0.32968 0.33046 0.33197 0.33321 0.33530 0.34133 0.34137 0.34210 0.36136 0.45630 0.47912 0.49917 0.91381 1.04897 RFO step: Lambda=-1.68796287D-08. 1 2 0.00049709 0.00000024 0.00000017 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 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.82403 2.65348 2.34124 2.64787 1.87673 2.34845 2.93511 2.96268 2.95379 2.93122 2.92793 2.10740 2.09285 2.91578 2.08873 2.08432 2.92022 2.08662 2.09637 2.91987 2.09781 2.10072 2.92001 2.09766 2.09627 2.08325 2.07848 2.92021 2.09851 2.09808 2.92036 2.09748 2.09801 2.92028 2.09824 2.09822 2.92040 2.09783 2.09816 2.92033 2.09827 2.09821 2.92063 2.09798 2.09820 2.92037 2.09836 2.09826 2.92146 2.09816 2.09830 2.91796 2.09637 2.09626 2.09110 2.08946 2.09101 1.91507 1.96024 1.96960 1.94625 2.00085 1.77893 1.86197 1.89087 2.03559 1.90140 1.87456 1.92114 1.89293 1.82615 1.80409 1.89778 1.97745 1.93063 1.95974 1.89270 1.94996 1.89808 1.93827 1.91904 1.90433 1.85162 1.96993 1.90863 1.91757 1.90526 1.90413 1.85472 1.97556 1.90823 1.90624 1.90617 1.90964 1.85407 1.82515 1.87721 1.86105 1.96595 1.99203 1.93241 2.13043 1.91573 2.23591 1.97740 1.90710 1.90829 1.90567 1.90676 1.85461 1.97727 1.90772 1.90707 1.90795 1.90582 1.85397 2.08678 2.03014 2.16196 1.97888 1.90595 1.90756 1.90636 1.90687 1.85407 1.97801 1.90750 1.90693 1.90740 1.90610 1.85379 1.97931 1.90710 1.90605 1.90681 1.90656 1.85381 1.97822 1.90736 1.90704 1.90706 1.90637 1.85365 1.97962 1.90677 1.90625 1.90665 1.90663 1.85370 1.97820 1.90847 1.90834 1.90563 1.90550 1.85356 1.97266 1.90464 1.90464 1.91189 1.91204 1.85419 1.93695 1.94733 1.93666 1.88128 1.87751 1.88130 -0.41244 1.68130 -2.52843 -3.10718 0.08150 -3.08506 0.15233 -3.11408 -0.92698 1.04167 1.17902 -2.91707 -0.94842 -0.97757 1.20952 -3.10501 -2.59274 -0.54084 1.56491 -0.50332 1.54859 -2.62885 1.47791 -2.75338 -0.64762 2.37958 -0.71130 0.27378 -2.81709 -1.68585 1.50646 -0.51605 2.72591 1.67772 -1.36350 -2.70196 0.54000 3.09563 -1.06616 0.96505 0.91851 3.03991 -1.21207 -1.06977 1.05162 3.08283 0.56594 -1.46729 2.59293 -1.46281 2.78714 0.56417 2.70333 0.67009 -1.55288 3.12343 0.99900 -1.03035 1.01419 -1.11024 -3.13959 -1.00979 -3.13422 1.11961 3.11757 0.98845 -1.03350 -1.03928 3.11478 1.09284 0.98061 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00005 0.00006 0.00004 -0.00019 -0.00024 -0.00040 -0.00025 -0.00033 -0.00034 -0.00019 -0.00027 -0.00047 -0.00032 -0.00039 0.00005 -0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00016 -0.00018 -0.00006 -0.00009 0.00005 0.00002 0.00122 0.00116 0.00113 0.00107 0.00105 0.00099 -0.00060 -0.00062 -0.00067 -0.00067 -0.00069 -0.00075 -0.00061 -0.00063 -0.00068 -0.00006 -0.00001 -0.00005 0.00002 0.00006 0.00002 0.00005 0.00010 0.00006 -0.00022 -0.00022 -0.00021 -0.00023 -0.00023 -0.00021 -0.00005 -0.00005 -0.00004 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00010 0.00010 0.00010 0.00011 0.00012 0.00012 0.00010 0.00011 0.00011 0.00021 0.00020 0.00019 0.00020 0.00019 0.00019 0.00020 0.00019 0.00018 0.00015 0.00015 0.00016 0.00015 0.00015 0.00016 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00015 0.00015 0.00014 0.00013 0.00013 0.00013 0.00013 0.00012 0.00013 0.00014 0.00013 0.00013 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 2.82396 2.65337 2.34126 2.64779 1.87671 2.34846 2.93512 2.96268 2.95377 2.93130 2.92793 2.10739 2.09285 2.91584 2.08874 2.08431 2.92025 2.08662 2.09636 2.91986 2.09781 2.10072 2.92001 2.09766 2.09627 2.08324 2.07847 2.92020 2.09851 2.09808 2.92035 2.09749 2.09801 2.92027 2.09824 2.09822 2.92039 2.09783 2.09816 2.92033 2.09827 2.09821 2.92063 2.09798 2.09820 2.92037 2.09836 2.09826 2.92145 2.09817 2.09829 2.91797 2.09636 2.09626 2.09109 2.08946 2.09101 1.91512 1.96032 1.96951 1.94632 2.00098 1.77890 1.86190 1.89084 2.03574 1.90131 1.87455 1.92121 1.89280 1.82612 1.80412 1.89772 1.97752 1.93057 1.95976 1.89270 1.94990 1.89811 1.93844 1.91904 1.90432 1.85148 1.96994 1.90863 1.91757 1.90526 1.90414 1.85471 1.97556 1.90824 1.90624 1.90617 1.90963 1.85406 1.82511 1.87722 1.86109 1.96591 1.99201 1.93247 2.13041 1.91576 2.23589 1.97739 1.90711 1.90829 1.90567 1.90676 1.85461 1.97728 1.90772 1.90707 1.90794 1.90582 1.85396 2.08668 2.03041 2.16179 1.97887 1.90596 1.90756 1.90637 1.90687 1.85407 1.97801 1.90750 1.90693 1.90740 1.90610 1.85379 1.97931 1.90710 1.90606 1.90681 1.90656 1.85381 1.97823 1.90737 1.90703 1.90706 1.90637 1.85364 1.97962 1.90677 1.90625 1.90666 1.90663 1.85370 1.97820 1.90847 1.90834 1.90564 1.90550 1.85355 1.97265 1.90465 1.90465 1.91189 1.91204 1.85419 1.93694 1.94733 1.93666 1.88128 1.87752 1.88130 -0.41242 1.68125 -2.52838 -3.10712 0.08154 -3.08525 0.15209 -3.11448 -0.92723 1.04134 1.17868 -2.91726 -0.94869 -0.97804 1.20921 -3.10541 -2.59269 -0.54086 1.56488 -0.50325 1.54858 -2.62885 1.47791 -2.75345 -0.64770 2.37942 -0.71148 0.27372 -2.81718 -1.68581 1.50648 -0.51483 2.72707 1.67885 -1.36243 -2.70092 0.54099 3.09503 -1.06678 0.96437 0.91784 3.03921 -1.21282 -1.07038 1.05100 3.08215 0.56589 -1.46730 2.59287 -1.46279 2.78720 0.56420 2.70338 0.67019 -1.55282 3.12320 0.99877 -1.03057 1.01396 -1.11047 -3.13981 -1.00984 -3.13427 1.11958 3.11763 0.98850 -1.03344 -1.03923 3.11483 1.09289 0.98068 -1.14845 3.11279 3.13610 -1.01817 1.00494 -1.01680 1.11211 3.13522 1.00588 3.13479 -1.12529 3.11697 -1.03403 0.98796 0.98725 3.11944 -1.14175 -1.03420 1.09799 3.11998 3.13727 -1.01593 1.00548 1.00521 3.13519 -1.12659 -1.01621 1.11376 3.13518 3.12485 -1.02649 0.99510 0.99510 3.12694 -1.13466 -1.02615 1.10569 3.12728 3.13911 1.00742 -1.01348 1.00721 -1.12448 3.13781 -1.01385 3.13764 1.11674 3.13192 -1.01980 1.00160 -1.01941 1.11205 3.13344 1.00161 3.13307 -1.12872 3.14001 1.00856 -1.01214 1.00838 -1.12307 3.13942 -1.01248 3.13925 1.11856 3.13721 -1.01557 1.00707 -1.01447 1.11595 3.13858 1.00638 3.13679 -1.12376 3.13937 1.00749 -1.01173 1.00738 -1.12450 3.13946 -1.01209 3.13921 1.11999 1.04362 -3.14116 -1.04293 -3.11174 -1.01334 1.08490 -1.08431 1.01409 3.11233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.003303 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852056e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 15 52 15 6 7 12 15 8 24 25 11 26 27 9 28 29 10 30 31 13 32 33 34 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 20 46 47 21 48 49 22 50 51 23 53 54 55 56 57 1.4944 1.4042 1.2389 1.4012 0.9931 1.2427 1.5532 1.5678 1.5631 1.5511 1.5494 1.1152 1.1075 1.543 1.1053 1.103 1.5453 1.1042 1.1093 1.5451 1.1101 1.1117 1.5452 1.11 1.1093 1.1024 1.0999 1.5453 1.1105 1.1103 1.5454 1.1099 1.1102 1.5453 1.1103 1.1103 1.5454 1.1101 1.1103 1.5454 1.1104 1.1103 1.5455 1.1102 1.1103 1.5454 1.1104 1.1104 1.546 1.1103 1.1104 1.5441 1.1093 1.1093 1.1066 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 15 6 6 6 7 7 12 5 5 5 8 8 24 5 5 5 11 11 26 6 6 6 9 9 28 8 8 8 10 10 30 9 9 9 13 13 32 1 1 1 7 7 34 1 1 2 10 10 10 14 14 36 13 13 13 16 16 38 3 3 4 14 14 14 17 17 40 16 16 16 18 18 42 17 17 17 19 19 44 18 18 18 20 20 46 19 19 19 21 21 48 20 20 20 22 22 50 21 21 21 23 23 53 22 22 22 55 55 56 1 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 52 7 12 15 12 15 15 8 24 25 24 25 25 11 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 7 34 35 34 35 35 2 5 5 14 36 37 36 37 37 16 38 39 38 39 39 4 5 5 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 20 46 47 46 47 47 21 48 49 48 49 49 22 50 51 50 51 51 23 53 54 53 54 54 55 56 57 56 57 57 109.7253 112.3136 112.85 111.5117 114.6403 101.9255 106.6829 108.3389 116.6306 108.9421 107.4045 110.073 108.4571 104.6304 103.3669 108.7348 113.2996 110.6167 112.2851 108.4439 111.7242 108.7518 111.0549 109.9532 109.1098 106.0902 112.8687 109.3567 109.8689 109.1633 109.0987 106.2673 113.1911 109.3334 109.2195 109.2155 109.4141 106.2304 104.5737 107.5562 106.6304 112.6406 114.1348 110.7187 122.0646 109.763 128.108 113.2965 109.2688 109.337 109.1867 109.2491 106.2612 113.2891 109.3041 109.267 109.3173 109.1953 106.2245 119.5634 116.3182 123.8713 113.3815 109.2031 109.2951 109.2266 109.2555 106.2303 113.3314 109.2916 109.2592 109.2861 109.2114 106.2144 113.4061 109.2688 109.2088 109.2522 109.238 106.2155 113.3438 109.2839 109.2651 109.2665 109.2271 106.2063 113.4237 109.2497 109.22 109.2431 109.2421 106.2094 113.3425 109.347 109.3398 109.1848 109.1772 106.2009 113.0249 109.128 109.128 109.5431 109.5517 106.2374 110.979 111.5739 110.9622 107.7891 107.5736 107.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 12 12 12 11 11 52 52 7 7 7 12 12 12 15 15 15 6 6 6 12 12 12 15 15 15 6 6 7 7 15 15 6 6 7 7 12 12 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 20 50 50 50 51 51 51 21 21 21 53 53 53 54 54 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 12 12 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 34 35 2 5 4 5 8 24 25 8 24 25 8 24 25 11 26 27 11 26 27 11 26 27 1 2 1 2 1 2 3 4 3 4 3 4 9 28 29 9 28 29 9 28 29 1 34 35 1 34 35 1 34 35 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 21 48 49 21 48 49 21 48 49 22 50 51 22 50 51 22 50 51 23 53 54 23 53 54 23 53 54 55 56 57 55 56 57 55 56 -23.6312 96.3313 -144.8682 -178.0282 4.6697 -176.7609 8.7277 -178.4235 -53.1122 59.6831 67.5529 -167.1358 -54.3406 -56.0108 69.3005 -177.9042 -148.5532 -30.9878 89.6629 -28.8379 88.7275 -150.6218 84.6779 -157.7568 -37.1061 136.3399 -40.7542 15.6865 -161.4076 -96.5922 86.3137 -29.5677 156.183 96.1263 -78.1229 -154.8112 30.9396 177.3664 -61.0865 55.2931 52.6267 174.1738 -69.4466 -61.2935 60.2536 176.6332 32.4262 -84.0695 148.5637 -83.8128 159.6914 32.3246 154.8892 38.3934 -88.9734 178.9591 57.2382 -59.0349 58.1088 -63.6121 -179.8853 -57.8568 -179.5777 64.1492 178.6234 56.634 -59.2149 -59.5466 178.464 62.6151 56.1851 -65.8043 178.3468 179.6798 -58.3428 57.5727 -58.2649 63.7125 179.628 57.6268 179.6042 -64.4803 178.5773 -59.2569 56.5952 56.554 178.7199 -65.4281 -59.2666 62.8992 178.7513 179.7438 -58.2175 57.6009 57.5854 179.6241 -64.5576 -58.234 63.8046 179.623 179.0323 -58.8222 57.0065 57.0067 179.1522 -65.0192 -58.8027 63.3428 179.1715 179.8501 57.7137 -58.0755 57.7016 -64.4348 179.7759 -58.0974 179.7662 63.977 179.4428 -58.434 57.3839 -58.4115 63.7116 179.5296 57.3847 179.5079 -64.6741 179.9043 57.7816 -57.9959 57.7715 -64.3513 179.8712 -58.0156 179.8616 64.0841 179.7489 -58.1879 57.7007 -58.1247 63.9386 179.8272 57.6615 179.7247 -64.3867 179.8699 57.7218 -57.9708 57.7163 -64.4318 179.8756 -57.9913 179.8606 64.1679 59.7977 -179.9726 -59.7524 -178.287 -58.0573 62.1629 -62.1239 58.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.5703 1.7978 -6.6657 6.9274 -143.3545 -153.0160 -147.6765 -13.3410 38.3474 -0.8316 4.6612 -5.0003 0.3391 -13.3410 38.3474 -0.8316 -311.4831 14.2618 -1.6113 17.3279 96.1903 -230.1569 -29.6252 -14.6399 -9.7932 17.1379 -35292.2396 -951.6764 -748.6922 -551.3373 1171.7517 -88.0368 -34.2952 -0.4737 -10.1803 -6447.5004 -6256.3377 -279.1475 -59.6855 64.4535 75.9830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,14,13,10,9,8,6,7,11,15,12,5,3,4,2,1/CRV:17.3,18.3,21.1,22.1/rA:57OO1OO1CCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s9;s1s7;s1s2s5;s10;s13;s3s4s5;s14;s16;s17;s18;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0271031 0.0356916 0.0354392 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= 263 264 264 264 264 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 21321 NPrTT= 105696 LenC2= 13539 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.03D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 256 258 259 260 260 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1043.26746992080 -1043.24963220095 0.017837719854 -1043.70638555836 -0.456753357414 -1043.59365923104 0.112726327322 -1043.89407536550 -0.300416134464 -1043.93891456086 -0.044839195357 -1043.93968971781 -0.000775156951 -1043.94012044714 -0.000430729324 -1043.94014094216 -0.000020495027 -1043.94037885045 -0.000237908283 -1043.94038012856 -0.000001278114 -1043.94038040067 -0.000000272113 -1043.94038087282 -0.000000472143 -1043.94038097116 -0.000000098345 -1043.94038097295 -0.000000001791 -1043.94038097302 -0.000000000066 -1043.94038097305 -0.000000000032 -1043.94038097 17 1.039600623488e+03 -6.032756559720e+03 2.149062739850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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. 2.24370269e-01 7.07320992e-01 -2.62247184e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006453208 0.008490476 0.003846659 0.049357473 0.005219650 0.050838143 0.010649792 -0.014413699 -0.019917620 -0.036725527 -0.016226390 0.056861112 -0.001886427 0.003385782 -0.002108563 0.003902910 0.002528357 0.002073784 -0.006858244 -0.002836580 -0.015583591 0.002631251 0.004339303 0.004982068 -0.001073101 -0.002194233 0.004819426 -0.000061057 0.002952861 -0.004438362 -0.015455981 0.003579004 0.001345160 -0.032113460 -0.008516130 -0.035050533 -0.000402286 -0.002837105 0.006023008 0.000259482 0.003045097 -0.005614926 0.023673121 0.019346589 -0.031762164 -0.000327777 -0.003054631 0.006161339 0.000352530 0.003095830 -0.005927291 -0.000273286 -0.003095127 0.006147690 0.000394140 0.003041656 -0.005888106 -0.000125984 -0.002952759 0.005829053 0.001557453 0.002739637 -0.005290553 0.001090343 -0.000311396 0.000498009 0.005942641 0.000888134 -0.001576217 0.000197814 0.000234894 -0.003314421 -0.000959808 -0.002549724 0.000362828 0.002716573 0.000697175 0.002632119 0.000016656 0.001064256 0.001769144 0.000005757 -0.001439515 -0.006600076 0.000830745 -0.000930939 -0.001816693 -0.000171125 0.001347674 0.000754222 0.000523217 -0.002043421 -0.002146207 -0.000069949 -0.001532355 -0.001155086 -0.000200553 0.001455066 -0.000124195 -0.001330654 0.000125156 -0.004697846 -0.003427899 -0.003098486 -0.003857016 0.000017247 -0.001893749 -0.001127401 -0.000080296 0.001758131 0.000860710 -0.000028220 0.001744255 0.000620792 0.000012033 -0.001741353 -0.001000108 -0.000012696 -0.001873351 -0.001022011 -0.000057827 0.001854803 0.000883505 -0.000017119 0.001811390 0.000809434 0.000017354 -0.001819521 -0.000948169 -0.000052627 0.001884025 0.000886907 -0.000015671 -0.001864481 -0.000995614 -0.000028619 0.001825446 0.000881872 0.000004252 -0.001850754 -0.000917971 -0.000015350 0.001892243 0.000871254 0.000018753 -0.001844410 -0.000992272 -0.000003354 0.001964244 0.001059736 0.000039747 -0.002050953 -0.000924413 0.000724217 0.002616882 -0.001038085 -0.000881437 0.001133343 0.000491278 -0.000878237 -0.001094911 -0.000582642 -0.000701263 -0.006785157 0.000776274 0.006606284 0.001346821 -0.002536894 -0.000852744 0.003442948 0.005869516 0.056861112 0.009824219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.95709729374 -1043.95712029238 -0.000022998635 -1043.95712036613 -0.000000073755 -1043.95712038571 -0.000000019582 -1043.95712040236 -0.000000016647 -1043.95712040546 -0.000000003104 -1043.95712040556 -0.000000000100 -1043.95712040558 -0.000000000014 -1043.95712041 8 1.038608754468e+03 -5.981265874537e+03 2.123867482834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826415 -18.816731 -18.778981 -18.773086 -10.055286 -10.041689 -9.975610 -9.972194 -9.945436 -9.936380 -9.905143 -9.901503 -9.892803 -9.890026 -9.886840 -9.885617 -9.885036 -9.884188 -9.883637 -9.882984 -9.882693 -9.882318 -9.876853 -1.030078 -1.018270 -0.959278 -0.953856 -0.786814 -0.738618 -0.727800 -0.716921 -0.703105 -0.688818 -0.670592 -0.646828 -0.619162 -0.602903 -0.589048 -0.577946 -0.558899 -0.535599 -0.533701 -0.519916 -0.512487 -0.506781 -0.504629 -0.496107 -0.460978 -0.440310 -0.435243 -0.427614 -0.424767 -0.417060 -0.407571 -0.400132 -0.396923 -0.390690 -0.381849 -0.379333 -0.377485 -0.371563 -0.366433 -0.365109 -0.361823 -0.357620 -0.350058 -0.343141 -0.340222 -0.333103 -0.327688 -0.320485 -0.314629 -0.313320 -0.311394 -0.303936 -0.298040 -0.291948 -0.287463 -0.286280 -0.280778 -0.279265 -0.276929 -0.274365 -0.273596 -0.270317 -0.268630 -0.263733 -0.248793 -0.244160 -0.235432 -0.071152 -0.061418 0.000448 0.030634 0.064748 0.067457 0.081299 0.083830 0.086290 0.087564 0.089531 0.092252 0.097267 0.101434 0.108100 0.108932 0.114123 0.124230 0.128206 0.133454 0.136605 0.137985 0.145591 0.147574 0.149812 0.151431 0.153680 0.157942 0.162386 0.163870 0.166806 0.172384 0.175708 0.180476 0.181887 0.185710 0.186885 0.189045 0.192152 0.192788 0.198148 0.198868 0.200914 0.202185 0.207522 0.210120 0.218500 0.224812 0.225589 0.231778 0.234166 0.236579 0.239899 0.244451 0.247139 0.249279 0.256518 0.258996 0.273453 0.275866 0.279499 0.281402 0.283931 0.299820 0.302195 0.305264 0.306377 0.308609 0.309866 0.311124 0.317496 0.322664 0.327774 0.335706 0.341292 0.342299 0.347548 0.350745 0.359678 0.367684 0.370399 0.371061 0.382001 0.386605 0.389853 0.394588 0.406509 0.410294 0.417492 0.425375 0.435856 0.437387 0.455401 0.462415 0.463996 0.471658 0.478472 0.485367 0.489224 0.499825 0.506766 0.511781 0.513475 0.517574 0.523338 0.533595 0.544609 0.551311 0.555395 0.559193 0.568992 0.579630 0.590671 0.623662 0.633525 0.664194 0.699957 0.728730 0.744433 0.756196 0.768354 0.790293 0.818014 0.828838 0.836165 0.843049 0.862391 0.871129 0.884398 0.889332 0.897100 0.903398 0.930844 0.935429 0.939954 0.950922 0.959418 0.962516 0.965767 0.971204 0.982872 0.991520 0.993752 1.001681 1.011174 1.020507 1.024950 1.026685 1.047138 1.052166 1.059616 1.071940 1.086123 1.086915 1.101446 1.104995 1.120805 1.123332 1.143536 1.146842 1.151852 1.158451 1.170894 1.174593 1.175818 1.179000 1.182484 1.189100 1.198954 1.204476 1.218481 1.241460 1.266683 1.288971 1.318538 1.358435 1.362962 1.415102 1.471232 1.524936 1.573804 1.591414 1.659347 1.733211 1.778802 22.360039 22.468983 22.481870 22.498301 22.523560 22.551686 22.570034 22.586721 22.604428 22.617266 22.630018 22.644340 22.656493 22.669375 22.680856 22.684237 22.690867 22.694431 22.696072 41.447685 41.490835 41.526878 41.567183 29.115705 29.115588 29.116530 29.116611 15.956835 15.956270 15.958334 15.956704 15.956089 15.957212 15.957168 15.958015 15.957983 15.958073 15.958095 15.958089 15.958936 15.958153 15.958094 15.958239 15.958115 15.958165 15.957730 2.493128 2.506952 2.792020 2.738791 1.525158 1.353917 1.333839 1.367567 1.433176 1.481225 1.452941 1.445474 1.458257 1.791182 1.495419 1.709820 1.460739 1.571340 1.395342 1.260988 1.186437 1.247377 1.249160 1.641307 1.252048 0.979017 1.425072 1.051632 1.262774 0.990420 1.482884 1.252419 1.718665 1.565435 1.246092 1.104322 1.426232 1.586117 1.291793 1.405421 1.148609 1.741422 1.170631 1.345146 1.120066 1.435773 1.618265 1.171353 2.132551 1.309514 1.383692 1.142759 1.204715 1.439065 1.589464 1.549540 1.080939 1.262043 1.434170 1.044840 1.176318 1.028234 1.005785 2.348660 1.579271 2.372198 2.376721 2.325623 2.342841 1.497618 2.056588 1.132437 1.338159 1.113764 1.471481 0.961558 1.146533 1.912645 0.966737 1.174613 1.156406 1.433755 1.063897 1.232967 1.085684 1.278526 1.244258 1.282151 1.282020 1.397191 0.885668 1.275296 1.413725 1.350754 1.152884 1.148778 1.148113 1.320303 1.173417 1.344296 1.096596 1.038485 1.331214 1.240157 1.205332 1.163705 1.387885 1.198625 1.240838 1.245937 1.184708 1.413402 1.617668 1.480537 1.359793 1.397934 1.563832 1.565294 1.618087 1.518316 1.517565 1.694173 1.386089 1.693890 1.399244 1.930455 1.652332 1.684124 1.266129 1.616773 1.691799 1.499922 1.943355 1.135898 1.270786 1.165024 1.066760 1.572691 1.401624 1.921238 2.025820 1.703053 2.048785 1.770017 1.631131 1.581419 1.924381 1.773088 1.867327 1.814170 1.520945 1.620596 1.745274 1.910708 1.875985 2.181349 2.267340 2.027024 2.164048 2.047834 2.177473 2.215663 2.246062 1.866424 2.501125 2.248503 2.451227 2.725404 2.429231 2.767364 2.325586 2.332302 2.255623 2.080685 1.433903 1.675766 1.434532 1.669406 1.939568 1.971761 2.338447 2.123213 2.368075 2.227948 2.257662 2.561289 2.515111 2.511687 2.555231 2.752597 2.905187 2.693849 2.979716 2.995277 2.547782 2.857025 2.595939 3.010037 2.857914 3.070475 2.971986 2.867428 3.081851 2.889332 3.010965 2.657749 2.984881 3.049662 3.081344 2.503873 3.095255 2.974053 2.666398 3.066294 3.022697 2.575201 2.789164 2.771134 2.794331 2.614140 2.585423 2.725513 2.791296 2.661694 2.613002 2.696593 2.624664 2.699090 2.641586 2.600980 2.557242 2.575517 2.571605 2.566828 2.576369 3.029086 2.605601 2.749030 2.687607 2.875136 2.762561 2.858877 2.800383 2.882892 2.835009 2.902057 3.004890 3.253022 4.429412 4.931373 5.238008 5.341538 57.402793 57.396648 57.412511 57.411716 57.416619 57.417212 57.415825 57.414023 57.409531 57.399921 57.400137 57.396010 57.391419 57.385708 57.381064 57.372030 57.375096 57.374193 57.371869 105.851961 105.848061 105.841988 105.838221 1.038608754468D+03 PT7989.700S Sun Dec 3 08:00:03 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13247 0.85919 0.96161 0.88419 1.03672 1.21856 1.14172 0.20535 0.40980 0.33741 1.13254 0.85912 0.98071 0.84995 1.18294 1.08819 1.10300 0.35395 0.37250 0.27506 1.13237 0.85934 0.95575 0.88967 1.12799 1.18247 1.13156 0.34607 0.40240 0.35141 1.13255 0.85911 0.98019 0.85535 1.03941 1.28808 1.04438 0.29662 0.40473 0.29615 1.17434 0.81389 0.72273 0.58349 0.88824 0.84479 0.86015 0.02420 0.04092 0.04322 1.17431 0.81413 0.71771 0.68848 0.84742 0.92068 0.88516 0.04542 0.29532 0.15998 1.17428 0.81414 0.72393 0.66291 0.84209 0.93147 0.89342 0.06480 0.25301 0.13509 1.17426 0.81418 0.71839 0.64700 0.84304 0.91607 0.90790 0.03996 0.19632 0.15365 1.17431 0.81421 0.72235 0.62526 0.85972 0.90894 0.88313 0.04241 0.19203 0.15091 1.17430 0.81421 0.72289 0.62384 0.85628 0.91052 0.88685 0.04936 0.20116 0.15395 1.17443 0.81415 0.74907 0.63167 0.88991 0.95284 0.73948 0.09610 0.19899 0.06778 1.17465 0.81390 0.80232 0.24478 0.79389 0.76884 0.86802 0.05535 0.17183 0.10148 1.17431 0.81421 0.72329 0.61992 0.85934 0.90825 0.88373 0.05086 0.19863 0.15471 1.17431 0.81421 0.72327 0.62047 0.85840 0.90920 0.88416 0.04953 0.20061 0.15351 1.17465 0.81388 0.80171 0.27663 0.77833 0.87379 0.77522 0.08994 0.13213 0.08804 1.17431 0.81421 0.72338 0.61933 0.85937 0.90840 0.88308 0.05038 0.19987 0.15388 1.17431 0.81421 0.72337 0.61958 0.85900 0.90898 0.88319 0.04977 0.20095 0.15312 1.17431 0.81421 0.72350 0.61877 0.85947 0.90861 0.88268 0.05008 0.19980 0.15313 1.17431 0.81421 0.72354 0.61878 0.85911 0.90902 0.88273 0.04897 0.19900 0.15273 1.17431 0.81422 0.72386 0.61771 0.85966 0.90871 0.88245 0.04743 0.19291 0.15130 1.17432 0.81423 0.72486 0.61191 0.85855 0.90865 0.88190 0.03952 0.19162 0.14802 1.17431 0.81428 0.72449 0.60694 0.85311 0.91113 0.88423 0.05001 0.18977 0.14836 1.17427 0.81436 0.72497 0.68414 0.88587 0.91286 0.89968 0.17265 0.22773 0.20011 0.51264 0.28766 0.51130 0.23865 0.51155 0.24090 0.51058 0.23620 0.50862 0.21672 0.51401 0.28467 0.51368 0.28392 0.51413 0.30332 0.51365 0.28932 0.51332 0.27941 0.51099 0.23345 0.51398 0.24851 0.51401 0.29450 0.51393 0.29007 0.51381 0.28836 0.51380 0.29154 0.51399 0.29360 0.51394 0.29186 0.51389 0.29092 0.51385 0.29251 0.51390 0.29303 0.51394 0.29385 0.51380 0.29350 0.51377 0.29432 0.51368 0.29705 0.51371 0.29742 0.51355 0.29849 0.51353 0.29877 0.47807 0.14792 0.51420 0.29123 0.51423 0.29122 0.51094 0.27933 0.51143 0.27371 0.51095 0.27923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.187010 -0.197963 -0.379030 -0.196568 0.004036 -0.548627 -0.495140 -0.410778 -0.373266 -0.393369 -0.314410 0.204947 -0.387252 -0.387658 0.195681 -0.386199 -0.386491 -0.384554 -0.382403 -0.372553 -0.353576 -0.356624 -0.696635 0.199698 0.250046 0.247557 0.253218 0.274662 0.201323 0.202401 0.182551 0.197024 0.207267 0.255565 0.237512 0.191488 0.195991 0.197831 0.194656 0.192411 0.194196 0.195191 0.193642 0.193069 0.192212 0.192701 0.191911 0.189267 0.188866 0.187959 0.187697 0.374006 0.194576 0.194549 0.209727 0.214855 0.209819 0.00000 5.42050901e-01 6.68094365e-01 -2.51883841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3778 1.6981 -6.4022 6.7654 -151.0570 -153.1865 -148.0156 -13.1261 38.9046 -2.1018 -0.3040 -2.4335 2.7375 -13.1261 38.9046 -2.1018 -202.1077 14.3324 5.9094 29.5006 99.0775 -247.3357 -25.9760 -14.8596 -3.5414 26.4396 -37406.4180 -900.2746 -736.9747 -572.7973 1399.4606 -73.8156 -46.1568 -30.1239 -21.4490 -6792.7289 -6576.0158 -267.0626 -111.5818 34.2312 86.7311 0 -1043.9571204 6.565E-9 1.038E-5 -0.2259969,-1.8092381,2.035235,-9.7589147,28.9245881,-1.5626291 C01 [X(C19H34O4)] 0.5420509 0.6680944 -2.5188384 @ 0.000025236 -0.000029205 -0.000036878 0.000007216 0.000012002 0.000014261 -0.000001007 -0.000005042 0.000018551 0.000013712 0.000006914 -0.000008611 -0.000010762 0.000034054 0.000030522 0.000018309 -0.000008088 -0.000007798 0.000018693 -0.000035251 -0.000007279 -0.000020898 0.000005056 -0.000009283 0.000009275 -0.000000356 -0.000003362 -0.000001394 0.000001174 -0.000001852 -0.000013896 0.000036320 0.000059269 -0.000041109 0.000003636 -0.000029849 -0.000001025 -0.000002617 -0.000000219 0.000001370 0.000001131 -0.000002761 -0.000004958 -0.000016961 0.000005519 -0.000001385 -0.000002114 0.000000126 0.000000988 0.000001421 -0.000003450 -0.000001246 -0.000001678 -0.000000504 0.000000445 0.000001968 -0.000004245 -0.000000664 -0.000001313 -0.000001450 0.000000606 0.000001669 -0.000004067 -0.000003795 0.000000236 -0.000005188 0.000002860 0.000000321 -0.000001073 -0.000009773 0.000000022 0.000004973 0.000003909 -0.000002649 0.000000493 0.000001039 0.000004107 0.000001161 -0.000001020 0.000001986 0.000002441 0.000003991 0.000000254 0.000005573 0.000006172 0.000004627 0.000014238 -0.000000820 -0.000002492 -0.000001821 -0.000002417 -0.000005206 0.000002764 0.000000708 0.000001530 0.000004863 0.000000598 0.000003998 0.000000488 0.000001989 -0.000002999 0.000002385 0.000003901 -0.000004710 -0.000004312 -0.000000810 -0.000003768 0.000001184 0.000000260 -0.000001496 -0.000003733 0.000000359 0.000004314 -0.000000298 0.000000309 0.000001566 0.000003433 -0.000000622 -0.000003477 -0.000000112 0.000000142 -0.000001338 -0.000004744 0.000000639 0.000004490 -0.000001228 0.000000324 0.000001897 0.000002316 -0.000000220 -0.000001213 -0.000005685 -0.000000553 -0.000003329 -0.000001077 0.000000868 0.000004625 -0.000002221 0.000000564 0.000002158 0.000001372 -0.000000520 -0.000001395 -0.000006482 -0.000000476 -0.000003201 -0.000001832 0.000000982 0.000004619 -0.000003805 0.000001018 0.000002732 0.000000456 -0.000007523 -0.000012265 0.000009910 0.000000238 -0.000001864 -0.000006970 -0.000000380 -0.000003133 -0.000002888 -0.000000018 0.000003226 -0.000001449 -0.000000457 0.000000382 -0.000004175 0.000001031 0.000004726 -0.000005597 292.2008999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,14,13,10,9,8,6,7,11,15,12,5,3,4,2,1/CRV:17.3,18.3,21.1,22.1/rA:57OO1OO1CCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s9;s1s7;s1s2s5;s10;s13;s3s4s5;s14;s16;s17;s18;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000223656 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,14,13,10,9,8,6,7,11,15,12,5,3,4,2,1/CRV:17.3,18.3,21.1,22.1/rA:57OO1OO1CCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s9;s1s7;s1s2s5;s10;s13;s3s4s5;s14;s16;s17;s18;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27920.inp" -scrdir="/scratch/" chk=000223656-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 000223656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000045 0.086777 0.022942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.8325049832 298 688 298 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C19H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,14,13,10,9,8,6,7,11,15,12,5,3,4,2,1/CRV:17.3,18.3,21.1,22.1/rA:57OO1OO1CCCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s9;s1s7;s1s2s5;s10;s13;s3s4s5;s14;s16;s17;s18;s19;s20;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0271030 0.0356916 0.0354392 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= 21321 NPrTT= 105696 LenC2= 13539 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.03D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 256 257 257 258 259 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1043.30061757033 -1043.50887787625 -0.208260305923 -1043.64927191864 -0.140394042384 -1042.55588495472 1.093386963914 -1043.87337656931 -1.317491614584 -1043.95391700037 -0.080540431059 -1043.95626430278 -0.002347302417 -1043.95656839583 -0.000304093045 -1043.95659196964 -0.000023573816 -1043.95660935779 -0.000017388143 -1043.95713679254 -0.000527434752 -1043.95713770613 -0.000000913594 -1043.95713719425 0.000000511879 -1043.95713851845 -0.000001324197 -1043.95713857746 -0.000000059014 -1043.95713857891 -0.000000001448 -1043.95713857899 -0.000000000083 -1043.95713857910 -0.000000000107 -1043.95713858 18 1.038608723236e+03 -5.981265780374e+03 2.123867413577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 939524096 MDV= 939340683 LenX= 939340683 LenY= 939251438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523224 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= 520000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.27D+02 5.26D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.53D+02 4.12D+00. 171 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.44D-01 7.82D-02. 169 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.37D-04 8.75D-04. 72 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.29D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.34D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.28D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 760 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.818 2.601 178.352 -3.014 2.177 183.981 363.175 2.099 323.961 2.011 12.342 331.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4782.200S Sun Dec 3 08:29:42 2017 -18.82641 -18.81674 -18.77898 -18.77308 -10.05528 -10.04169 -9.97561 -9.97219 -9.94544 -9.93638 -9.90515 -9.90151 -9.89281 -9.89003 -9.88684 -9.88562 -9.88503 -9.88419 -9.88364 -9.88298 -9.88269 -9.88232 -9.87685 -1.03008 -1.01827 -0.95928 -0.95386 -0.78682 -0.73862 -0.72780 -0.71692 -0.70311 -0.68882 -0.67059 -0.64683 -0.61916 -0.60290 -0.58905 -0.57794 -0.55890 -0.53560 -0.53370 -0.51992 -0.51249 -0.50678 -0.50463 -0.49611 -0.46098 -0.44032 -0.43524 -0.42761 -0.42477 -0.41706 -0.40757 -0.40013 -0.39692 -0.39069 -0.38185 -0.37933 -0.37749 -0.37156 -0.36643 -0.36511 -0.36182 -0.35762 -0.35006 -0.34314 -0.34022 -0.33310 -0.32769 -0.32049 -0.31463 -0.31332 -0.31139 -0.30394 -0.29804 -0.29195 -0.28746 -0.28628 -0.28078 -0.27927 -0.27693 -0.27437 -0.27360 -0.27032 -0.26863 -0.26373 -0.24879 -0.24416 -0.23543 -0.07114 -0.06142 0.00045 0.03063 0.06475 0.06746 0.08130 0.08383 0.08629 0.08756 0.08954 0.09225 0.09726 0.10144 0.10811 0.10893 0.11412 0.12423 0.12820 0.13345 0.13660 0.13799 0.14559 0.14756 0.14981 0.15143 0.15368 0.15793 0.16238 0.16387 0.16680 0.17238 0.17570 0.18048 0.18189 0.18571 0.18688 0.18904 0.19215 0.19279 0.19814 0.19887 0.20091 0.20219 0.20752 0.21012 0.21850 0.22481 0.22559 0.23177 0.23417 0.23658 0.23989 0.24445 0.24714 0.24928 0.25652 0.25899 0.27345 0.27587 0.27950 0.28140 0.28392 0.29982 0.30219 0.30526 0.30638 0.30861 0.30987 0.31113 0.31749 0.32267 0.32777 0.33570 0.34130 0.34230 0.34755 0.35076 0.35968 0.36769 0.37040 0.37106 0.38199 0.38660 0.38985 0.39458 0.40650 0.41030 0.41749 0.42537 0.43585 0.43738 0.45540 0.46243 0.46398 0.47166 0.47847 0.48538 0.48925 0.49983 0.50677 0.51179 0.51347 0.51758 0.52334 0.53359 0.54462 0.55131 0.55540 0.55920 0.56902 0.57965 0.59067 0.62367 0.63352 0.66420 0.69997 0.72873 0.74443 0.75621 0.76835 0.79029 0.81801 0.82883 0.83617 0.84304 0.86238 0.87113 0.88439 0.88933 0.89710 0.90339 0.93084 0.93543 0.93996 0.95092 0.95942 0.96251 0.96577 0.97120 0.98287 0.99152 0.99375 1.00168 1.01117 1.02051 1.02495 1.02668 1.04713 1.05215 1.05961 1.07194 1.08612 1.08691 1.10145 1.10499 1.12081 1.12333 1.14354 1.14684 1.15185 1.15845 1.17089 1.17459 1.17582 1.17900 1.18248 1.18910 1.19896 1.20447 1.21848 1.24145 1.26668 1.28896 1.31853 1.35843 1.36296 1.41510 1.47123 1.52494 1.57381 1.59141 1.65935 1.73323 1.77881 22.36004 22.46899 22.48187 22.49830 22.52356 22.55168 22.57003 22.58672 22.60442 22.61726 22.63001 22.64434 22.65649 22.66937 22.68085 22.68423 22.69086 22.69443 22.69607 41.44769 41.49084 41.52688 41.56719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.187017 -0.197988 -0.379028 -0.196605 0.004146 -0.548490 -0.495227 -0.410894 -0.373180 -0.393445 -0.314379 0.204982 -0.387250 -0.387722 0.195631 -0.386222 -0.386540 -0.384585 -0.382439 -0.372593 -0.353579 -0.356651 -0.696638 0.199671 0.250020 0.247552 0.253239 0.274657 0.201341 0.202386 0.182548 0.197041 0.207293 0.255550 0.237523 0.191503 0.195994 0.197859 0.194678 0.192430 0.194207 0.195214 0.193664 0.193085 0.192230 0.192720 0.191930 0.189285 0.188882 0.187969 0.187709 0.373989 0.194585 0.194554 0.209730 0.214857 0.209820 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 O O O O C C C C C C C C C C C C C C C C C C C -0.187017 -0.197988 -0.005039 -0.196605 0.004146 -0.098800 0.005564 0.065104 0.011754 0.010889 0.178694 0.204982 0.000247 0.004815 0.195631 0.000415 0.002338 0.000729 0.002210 0.005574 0.022099 0.032488 -0.062232 0.00000 5.24420540e-01 3.76717223e-01 2.58222588e+00 2.89818391e+02 2.60105898e+00 1.78352491e+02 -3.01374714e+00 2.17704346e+00 1.83980629e+02 -3.2271 -0.0021 0.0012 0.0016 1.8356 10.2244 15.3294 20.6023 27.6595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8799 18.0317 27.4242 37.7394 46.9970 51.2299 53.4373 68.8696 82.9855 84.9331 89.9746 97.8825 115.5724 117.5136 128.1177 142.4837 145.9888 154.3105 158.8512 161.8907 178.3400 198.3598 212.4389 228.4121 243.4209 266.1035 276.7257 301.6630 336.6876 355.2151 367.6010 426.1206 447.8738 480.5882 488.1197 501.2459 514.9044 530.1311 597.5998 643.4369 673.4134 704.1132 721.6894 722.9150 724.9773 726.1879 731.2571 741.1944 757.7671 779.6292 804.6772 834.2554 866.9694 887.4760 892.5230 919.5553 926.7263 962.6495 971.6580 976.8836 985.5626 998.5636 1001.6676 1008.3734 1024.0594 1032.7196 1035.9730 1047.0899 1059.2204 1066.8556 1073.5102 1075.6060 1078.6144 1080.7887 1081.9888 1084.4434 1105.1405 1125.2188 1145.6413 1159.2862 1168.2072 1180.8144 1194.2117 1196.1658 1203.2293 1213.2270 1225.7799 1231.4198 1247.2689 1250.8713 1266.0434 1271.0498 1278.7504 1282.3281 1284.9439 1289.5712 1292.1416 1295.2092 1299.0471 1301.2472 1304.1251 1306.8557 1315.8615 1330.8126 1344.9289 1347.2851 1353.5748 1355.2035 1356.9943 1359.4256 1361.6425 1390.0015 1460.2196 1460.3770 1462.3723 1463.0297 1464.1590 1465.0686 1466.0863 1470.1953 1474.8439 1477.0286 1477.9368 1479.8732 1480.9407 1484.1467 1487.7774 1489.8777 1499.3916 1673.6988 1701.3813 2920.2111 2944.8708 2949.2999 2949.4260 2950.6299 2951.8836 2952.4116 2955.2783 2959.1545 2963.1020 2966.6485 2968.8940 2971.9321 2976.8207 2982.6018 2984.8144 2987.8873 2991.7463 2996.1705 3002.6484 3012.5686 3014.0653 3016.6233 3022.2249 3031.1944 3038.9367 3044.5803 3046.0163 3067.5844 3068.5451 3070.2511 3084.5715 3126.0387 3528.6138 4.8718 4.5181 4.5299 4.8412 1.8370 4.3659 2.8527 1.7334 3.1076 4.2390 3.7310 2.1274 2.1262 4.1624 2.1206 1.9518 4.5166 2.2790 3.6128 2.2592 2.6849 3.4889 3.6505 1.1270 3.5704 2.5178 3.7961 2.8090 4.5957 3.9337 3.8368 3.2075 3.5577 2.0398 2.0237 2.7681 3.5000 3.6525 3.7165 5.2314 7.8705 5.0794 1.0586 1.0636 1.4553 1.8448 1.1898 1.1708 1.2576 1.4271 1.5171 1.3562 1.3792 1.9050 1.6906 1.8444 2.0469 1.2833 4.7803 4.2875 4.6734 3.6083 1.2300 3.6165 3.8552 1.3064 2.1323 3.4054 2.5408 2.8414 2.7475 2.6362 2.1157 2.1663 2.1417 2.2761 2.6783 3.2358 1.6731 2.4667 1.4222 1.9048 1.5965 1.4253 1.3653 1.5215 1.3118 1.4919 1.3305 1.3894 1.3195 1.3072 1.0180 1.2271 1.0443 1.2651 1.0760 1.1786 1.1095 1.1151 1.3789 1.1356 1.3521 1.3904 1.4455 1.3133 1.6290 1.6285 1.6526 1.6267 1.5361 1.2177 1.0740 1.0734 1.0721 1.0725 1.0805 1.0674 1.0783 1.0834 1.0832 1.0426 1.0748 1.0866 1.0871 1.0912 1.0945 1.0968 1.0925 9.9773 12.0773 1.0697 1.0599 1.0587 1.0584 1.0588 1.0591 1.0593 1.0595 1.0595 1.0593 1.0590 1.0585 1.0366 1.0719 1.0959 1.0963 1.0965 1.0965 1.0989 1.1021 1.1039 1.0645 1.0845 1.1046 1.1048 1.1047 1.1044 1.0611 1.0983 1.1007 1.0993 1.1027 1.1095 1.0651 0.0004 0.0009 0.0020 0.0041 0.0024 0.0068 0.0048 0.0048 0.0126 0.0180 0.0178 0.0120 0.0167 0.0339 0.0205 0.0233 0.0567 0.0320 0.0537 0.0349 0.0503 0.0809 0.0971 0.0346 0.1246 0.1050 0.1713 0.1506 0.3069 0.2924 0.3055 0.3432 0.4205 0.2776 0.2841 0.4098 0.5467 0.6048 0.7820 1.2761 2.1029 1.4837 0.3248 0.3275 0.4507 0.5732 0.3749 0.3790 0.4255 0.5111 0.5788 0.5561 0.6108 0.8840 0.7935 0.9189 1.0357 0.7007 2.6591 2.4107 2.6745 2.1198 0.7271 2.1666 2.3820 0.8209 1.3484 2.1998 1.6796 1.9054 1.8655 1.7970 1.4503 1.4909 1.4773 1.5771 1.9273 2.4138 1.2938 1.9532 1.1436 1.5648 1.3415 1.2015 1.1646 1.3195 1.1613 1.3329 1.2195 1.2809 1.2461 1.2443 0.9808 1.1889 1.0159 1.2395 1.0585 1.1649 1.1031 1.1125 1.3817 1.1427 1.3793 1.4508 1.5405 1.4045 1.7585 1.7622 1.7929 1.7712 1.6780 1.3862 1.3493 1.3488 1.3508 1.3526 1.3648 1.3499 1.3656 1.3797 1.3882 1.3401 1.3832 1.4020 1.4047 1.4161 1.4274 1.4344 1.4471 16.4672 20.5978 5.3744 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