Gaussian 09 GINC-KIMIK2031 CBGUSER 000256739 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.6871999999998 0 1 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20260.inp" -scrdir="/scratch/" chk=000256739.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 000256739 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 25 25 25 24 7 21 23 25 5 7 9 14 6 10 26 8 13 27 11 18 12 15 28 12 29 30 11 31 32 33 34 35 36 16 37 38 39 40 41 17 19 17 42 43 20 24 22 44 23 45 46 47 48 23 49 50 51 52 1.6066 1.4416 1.4408 1.3801 1.447 1.5623 1.5797 1.5367 1.5342 1.5329 1.5385 1.1216 1.5577 1.5351 1.1163 1.5609 1.4574 1.5463 1.514 1.1225 1.539 1.1063 1.1063 1.5449 1.1011 1.103 1.1037 1.1006 1.108 1.1072 1.5322 1.1055 1.1067 1.0949 1.0948 1.0997 1.4154 1.4 1.5057 1.1122 1.1099 1.3978 1.2059 1.3983 1.0923 1.4059 1.0871 1.0924 1.0968 1.0944 1.3979 1.0828 1.0936 1.0937 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 23 5 5 5 7 7 9 4 4 4 6 6 10 5 5 5 8 8 13 2 2 2 4 4 11 6 6 6 12 12 15 4 4 4 12 12 29 5 5 5 11 11 31 7 7 7 10 10 33 8 8 8 9 9 35 6 6 6 16 16 37 4 4 4 39 39 40 8 8 17 13 13 13 17 17 42 15 15 16 15 15 22 17 17 23 2 2 2 46 46 47 19 19 23 3 3 20 3 3 3 50 50 51 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25 21 25 7 9 14 9 14 14 6 10 26 10 26 26 8 13 27 13 27 27 4 11 18 11 18 18 12 15 28 15 28 28 12 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 17 19 19 17 42 43 42 43 43 16 20 20 22 44 44 23 45 45 46 47 48 47 48 48 23 49 49 20 22 22 50 51 52 51 52 52 116.2355 117.734 100.0206 108.1139 113.9534 116.5647 108.0215 110.0111 110.1792 104.2896 108.0618 119.304 107.5407 106.9901 107.5017 112.72 109.7547 109.0612 109.1161 108.63 105.4709 111.3877 110.4824 104.5573 113.455 111.2387 110.6436 110.9565 107.9641 112.7852 107.7006 106.5366 110.2135 110.7514 110.1635 109.8996 110.0434 105.6796 104.7856 111.6399 111.3894 111.5212 111.0562 106.5501 106.916 109.1685 111.7232 110.9916 111.3383 106.7331 112.9751 109.3729 109.6681 109.7257 108.9204 105.936 109.8695 110.5352 110.4104 109.8431 110.1764 105.9417 111.852 112.0127 110.2966 107.9076 107.936 106.6052 120.9135 120.1701 118.8433 113.8771 109.6368 109.434 108.2257 109.8506 105.4719 122.5227 120.098 117.3717 122.0399 119.6547 118.3052 119.38 121.6051 119.0149 111.0752 102.2151 110.3496 110.9346 111.2026 110.7414 117.9839 120.0523 121.9637 112.6793 125.6739 121.6466 110.3376 110.3432 101.8449 111.8936 110.9968 110.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 7 1 7 1 18 24 18 24 24 18 24 18 19 50 19 50 -1 -1 -2 -2 180.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8703 180.0626 179.9749 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 21 21 21 7 7 7 25 25 23 23 23 7 7 7 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 2 2 2 4 4 4 18 18 18 6 6 6 15 15 15 28 28 28 6 6 12 12 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 8 8 19 19 8 8 17 17 13 13 42 42 43 43 15 15 16 16 15 15 44 44 17 17 45 45 19 19 49 49 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 7 7 7 21 21 21 23 23 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 4 11 18 46 47 48 20 22 50 51 52 6 10 26 6 10 26 6 10 26 2 11 18 2 11 18 2 11 18 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 8 13 27 8 13 27 8 13 27 11 31 32 11 31 32 11 31 32 12 15 28 12 15 28 12 15 28 16 37 38 16 37 38 16 37 38 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 17 19 17 19 17 19 8 35 36 8 35 36 8 35 36 7 33 34 7 33 34 7 33 34 17 42 43 17 42 43 17 42 43 16 20 16 20 22 44 22 44 15 20 15 20 15 20 23 45 23 45 23 49 23 49 3 22 3 22 3 20 3 20 -175.926 71.2137 -52.9525 -57.4017 -175.7749 66.4004 -179.8946 -0.0452 62.1504 -62.0132 -179.9328 173.2758 44.0996 -69.4928 -64.3385 166.4854 52.893 58.2975 -70.8786 175.529 -154.4769 -36.9082 84.4677 89.334 -153.0973 -31.7214 -35.068 82.5007 -156.1234 57.7296 -64.0992 179.349 169.3368 47.508 -69.0439 -67.282 170.8892 54.3373 -67.0622 54.2342 172.8004 -177.2291 -55.9327 62.6335 54.5293 175.8256 -65.6081 63.4609 -176.3225 -55.1002 -176.02 -55.8034 65.4189 -54.0936 66.1231 -172.6546 -34.5021 -155.3588 85.6605 -157.949 81.1944 -37.7864 79.8514 -41.0053 -159.986 -57.3944 176.629 60.2321 -179.9026 54.1207 -62.2761 61.5772 -64.3995 179.2037 175.7666 54.3809 -62.5122 -64.9177 173.6967 56.8036 53.9064 -67.4792 175.6277 130.3763 10.2352 -107.5795 16.9427 -103.1983 138.987 -105.8856 133.9734 16.1587 54.1511 -68.3744 175.8561 179.0971 56.5716 -59.198 -63.6368 173.8377 58.0681 -23.8372 159.3065 -148.6126 34.5311 93.4359 -83.4205 -54.4013 67.927 -176.5265 67.9308 -169.7408 -54.1944 -176.0919 -53.7636 61.7828 10.5147 129.4803 -111.771 131.4498 -109.5845 9.1641 -109.8696 9.0961 127.8447 43.4885 -77.9175 166.8533 165.2879 43.882 -71.3472 -78.3724 160.2217 44.9924 3.1338 -177.8881 -179.9689 -0.9908 177.9503 -1.9033 1.0293 -178.8243 -12.9473 168.0483 109.2394 -69.765 -136.0853 44.9103 0.3665 -179.7098 179.3963 -0.6801 -0.419 179.7093 179.4365 -0.4351 -179.8848 0.2589 0.1896 -179.6667 179.9251 -0.238 -0.2058 179.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 18271 LenP2D= 56793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00249 0.00473 0.00490 0.00575 0.00851 0.00981 0.01070 0.01112 0.01159 0.01220 0.01545 0.01562 0.01677 0.01955 0.02048 0.02062 0.02075 0.02099 0.02108 0.02113 0.02277 0.02534 0.03002 0.03383 0.03544 0.03743 0.03894 0.03983 0.04367 0.04481 0.04568 0.04644 0.04655 0.04707 0.04808 0.04936 0.05029 0.05062 0.05186 0.05313 0.05338 0.05512 0.05528 0.05622 0.05663 0.05871 0.06043 0.06651 0.06850 0.07041 0.07140 0.07284 0.07904 0.07918 0.08107 0.08288 0.08345 0.08590 0.09165 0.09564 0.09908 0.09944 0.09946 0.10588 0.10589 0.11141 0.11554 0.11878 0.13810 0.13877 0.15813 0.15917 0.15940 0.15976 0.16000 0.16000 0.16000 0.16003 0.16011 0.16019 0.16038 0.16107 0.16438 0.17082 0.18449 0.18927 0.19858 0.20838 0.21506 0.22595 0.23332 0.24164 0.24570 0.24794 0.25023 0.25371 0.25684 0.26444 0.27182 0.27436 0.27686 0.28063 0.28172 0.28477 0.28828 0.29231 0.29572 0.30595 0.31323 0.31491 0.31696 0.32078 0.32361 0.32595 0.32862 0.32936 0.32963 0.33006 0.33018 0.33092 0.33306 0.33435 0.33593 0.33656 0.33839 0.33953 0.34036 0.34248 0.34333 0.34388 0.34401 0.34495 0.34561 0.34608 0.35083 0.35656 0.36578 0.38208 0.39122 0.39278 0.40292 0.41120 0.41663 0.44383 0.45523 0.46075 0.47182 0.49848 1.02334 RFO step: Lambda=-4.82670061D-08. 1 2 0.00053299 0.00000014 0.00000015 0.00000011 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 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 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 3.23785 2.79499 2.77154 2.65987 2.76495 2.95047 2.98584 2.92054 2.93374 2.90751 2.93151 2.10464 2.95098 2.91710 2.10032 2.98737 2.80400 2.94210 2.90661 2.10924 2.93630 2.09425 2.09176 2.96099 2.08611 2.09099 2.08936 2.08398 2.09334 2.09061 2.91363 2.09163 2.09710 2.08397 2.08560 2.08268 2.70357 2.67599 2.88774 2.09837 2.09198 2.66670 2.32713 2.66915 2.06898 2.66941 2.07120 2.09513 2.08140 2.09337 2.67337 2.06764 2.09371 2.09368 2.07900 2.00851 2.04657 1.74346 1.90180 1.97395 2.03116 1.89022 1.91952 1.96223 1.81793 1.85738 2.08521 1.85919 1.86896 1.89405 1.97833 1.90577 1.90620 1.90057 1.87773 1.89086 1.97209 1.91488 1.79645 1.96182 1.92578 1.95126 1.94570 1.84014 1.99023 1.85556 1.87014 1.94399 1.90542 1.92753 1.90019 1.91714 1.86774 1.82571 1.95236 1.93169 1.94966 1.93465 1.87104 1.85508 1.88215 1.95040 1.93965 1.95191 1.88410 1.96830 1.90604 1.91803 1.93228 1.88121 1.85442 1.92457 1.92925 1.90501 1.91171 1.92437 1.86820 1.93937 1.96563 1.91143 1.87808 1.89270 1.87407 2.11301 2.11453 2.05479 1.97799 1.89800 1.92942 1.89251 1.91096 1.85014 2.12790 2.09153 2.06354 2.14162 2.08497 2.05659 2.11844 2.10227 2.06247 1.94972 1.83775 1.94682 1.90940 1.90610 1.91273 2.07274 2.08916 2.12128 2.01633 2.17961 2.08725 1.94517 1.94467 1.83608 1.90959 1.91347 1.91354 3.19488 3.12510 3.14225 3.14736 3.11729 1.13857 -1.01834 -1.05840 -3.12934 1.08044 -3.14106 -0.00204 1.06995 -1.06859 -3.14082 3.09035 0.80788 -1.16377 -1.05540 2.94532 0.97367 1.08509 -1.19738 3.11416 -2.83216 -0.73972 1.33216 1.40817 -2.78257 -0.71069 -0.76396 1.32848 -2.88283 0.96324 -1.13569 3.09850 2.91649 0.81756 -1.23143 -1.20962 2.97463 0.92564 -1.14535 0.96322 3.04722 -3.06072 -0.95216 1.13184 0.98525 3.09381 -1.10537 1.04272 -3.11964 -1.02672 -3.10249 -0.98166 1.11126 -0.98527 1.13556 -3.05470 -0.55627 -2.66969 1.52827 -2.76378 1.40599 -0.67924 1.40706 -0.70636 -2.79159 -0.95649 3.07598 1.05249 -3.12099 0.91147 -1.11201 1.11622 -1.13450 3.12520 3.02894 0.91250 -1.13781 -1.14024 3.02651 0.97619 0.92011 -1.19633 3.03654 2.45019 0.36888 -1.69913 0.41477 -1.66654 2.54864 -1.68211 2.51976 0.45176 0.91976 -1.23635 3.01907 -3.13638 0.99070 -1.03706 -1.07974 3.04734 1.01958 -0.39057 2.79659 -2.62047 0.56668 1.61445 -1.48157 -0.92405 1.21745 -3.04437 1.17796 -2.96372 -0.94236 -3.06528 -0.92379 1.09758 0.08036 2.12366 -2.05255 2.19557 -2.04432 0.06266 -2.00218 0.04112 2.14809 0.80197 -1.30404 2.95477 2.92882 0.82281 -1.20156 -1.30290 2.87428 0.84991 0.06806 -3.09573 -3.11758 0.00181 3.09811 -0.04147 0.00061 -3.13897 -0.27248 2.89097 1.83663 -1.28311 -2.43540 0.72805 -0.00241 3.13830 3.11780 -0.02468 -0.00246 3.14141 3.13716 -0.00216 3.13970 0.00054 -0.00102 -3.14019 -3.13707 0.00185 0.00221 3.14113 0.00011 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 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0.00010 0.00008 0.00010 0.00003 0.00000 0.00002 0.00008 0.00005 0.00007 0.00065 0.00058 0.00082 0.00075 0.00078 0.00071 0.00017 0.00011 0.00011 0.00019 0.00012 0.00012 0.00022 0.00016 0.00016 -0.00001 0.00003 0.00021 0.00015 0.00019 0.00038 0.00011 0.00015 0.00034 0.00034 0.00033 0.00021 0.00034 0.00033 0.00021 0.00037 0.00037 0.00025 -0.00039 -0.00022 -0.00032 -0.00015 0.00019 0.00020 0.00011 0.00012 -0.00013 -0.00030 -0.00014 -0.00031 -0.00004 -0.00021 0.00006 0.00004 0.00023 0.00020 0.00001 0.00001 0.00000 0.00000 0.00007 0.00007 0.00009 0.00009 -0.00010 -0.00010 -0.00010 -0.00010 3.23817 2.79511 2.77152 2.65993 2.76496 2.95042 2.98588 2.92051 2.93378 2.90752 2.93144 2.10467 2.95090 2.91703 2.10038 2.98756 2.80391 2.94215 2.90658 2.10925 2.93633 2.09424 2.09175 2.96096 2.08608 2.09101 2.08932 2.08398 2.09335 2.09059 2.91364 2.09161 2.09710 2.08399 2.08557 2.08266 2.70354 2.67599 2.88775 2.09836 2.09196 2.66670 2.32711 2.66912 2.06898 2.66936 2.07121 2.09515 2.08139 2.09335 2.67340 2.06763 2.09371 2.09368 2.07898 2.00850 2.04656 1.74345 1.90188 1.97399 2.03115 1.89015 1.91950 1.96213 1.81798 1.85740 2.08521 1.85924 1.86897 1.89402 1.97841 1.90562 1.90629 1.90052 1.87777 1.89084 1.97208 1.91499 1.79641 1.96173 1.92582 1.95111 1.94574 1.84021 1.99022 1.85558 1.87018 1.94400 1.90545 1.92750 1.90015 1.91710 1.86781 1.82573 1.95247 1.93160 1.94969 1.93460 1.87102 1.85506 1.88217 1.95024 1.93970 1.95190 1.88423 1.96834 1.90594 1.91809 1.93234 1.88115 1.85442 1.92449 1.92930 1.90503 1.91169 1.92435 1.86825 1.93932 1.96564 1.91141 1.87807 1.89270 1.87417 2.11307 2.11449 2.05477 1.97789 1.89802 1.92944 1.89256 1.91091 1.85023 2.12790 2.09151 2.06357 2.14164 2.08497 2.05658 2.11849 2.10221 2.06248 1.94974 1.83775 1.94685 1.90937 1.90603 1.91278 2.07274 2.08913 2.12131 2.01630 2.17966 2.08722 1.94519 1.94468 1.83607 1.90955 1.91348 1.91356 3.19513 3.12543 3.14246 3.14737 3.11718 1.13854 -1.01851 -1.05812 -3.12903 1.08067 -3.14103 -0.00202 1.06992 -1.06858 -3.14083 3.09034 0.80792 -1.16376 -1.05539 2.94537 0.97369 1.08515 -1.19727 3.11423 -2.83211 -0.73972 1.33214 1.40814 -2.78266 -0.71080 -0.76390 1.32849 -2.88284 0.96303 -1.13588 3.09824 2.91631 0.81740 -1.23167 -1.20992 2.97436 0.92528 -1.14613 0.96238 3.04649 -3.06148 -0.95296 1.13114 0.98458 3.09309 -1.10599 1.04300 -3.11921 -1.02627 -3.10224 -0.98127 1.11167 -0.98497 1.13600 -3.05425 -0.55629 -2.66982 1.52815 -2.76369 1.40597 -0.67926 1.40708 -0.70645 -2.79167 -0.95682 3.07574 1.05215 -3.12146 0.91110 -1.11249 1.11567 -1.13495 3.12465 3.02872 0.91232 -1.13808 -1.14038 3.02641 0.97600 0.91999 -1.19641 3.03637 2.45014 0.36877 -1.69932 0.41478 -1.66658 2.54852 -1.68199 2.51983 0.45175 0.91987 -1.23627 3.01918 -3.13635 0.99070 -1.03704 -1.07966 3.04739 1.01965 -0.38992 2.79716 -2.61965 0.56743 1.61524 -1.48087 -0.92388 1.21756 -3.04426 1.17815 -2.96360 -0.94224 -3.06506 -0.92363 1.09774 0.08035 2.12369 -2.05233 2.19572 -2.04413 0.06304 -2.00207 0.04127 2.14843 0.80230 -1.30371 2.95499 2.92916 0.82314 -1.20134 -1.30253 2.87464 0.85016 0.06767 -3.09595 -3.11791 0.00166 3.09830 -0.04127 0.00073 -3.13884 -0.27261 2.89067 1.83649 -1.28342 -2.43544 0.72784 -0.00234 3.13833 3.11803 -0.02448 -0.00244 3.14142 3.13716 -0.00216 3.13976 0.00060 -0.00093 -3.14009 -3.13717 0.00175 0.00211 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000009 0.002517 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.860459e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 25 25 25 24 7 21 23 25 5 7 9 14 6 10 26 8 13 27 11 18 12 15 28 12 29 30 11 31 32 33 34 35 36 16 37 38 39 40 41 17 19 17 42 43 20 24 22 44 23 45 46 47 48 23 49 50 51 52 1.7134 1.479 1.4666 1.4075 1.4631 1.5613 1.58 1.5455 1.5525 1.5386 1.5513 1.1137 1.5616 1.5437 1.1114 1.5808 1.4838 1.5569 1.5381 1.1162 1.5538 1.1082 1.1069 1.5669 1.1039 1.1065 1.1056 1.1028 1.1077 1.1063 1.5418 1.1068 1.1097 1.1028 1.1036 1.1021 1.4307 1.4161 1.5281 1.1104 1.107 1.4112 1.2315 1.4125 1.0949 1.4126 1.096 1.1087 1.1014 1.1078 1.4147 1.0941 1.1079 1.1079 1.1002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 23 5 5 5 7 7 9 4 4 4 6 6 10 5 5 5 8 8 13 2 2 2 4 4 11 6 6 6 12 12 15 4 4 4 12 12 29 5 5 5 11 11 31 7 7 7 10 10 33 8 8 8 9 9 35 6 6 6 16 16 37 4 4 4 39 39 40 8 8 17 13 13 13 17 17 42 15 15 16 15 15 22 17 17 23 2 2 2 46 46 47 19 19 23 3 3 20 3 3 3 50 50 51 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25 21 25 7 9 14 9 14 14 6 10 26 10 26 26 8 13 27 13 27 27 4 11 18 11 18 18 12 15 28 15 28 28 12 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 17 19 19 17 42 43 42 43 43 16 20 20 22 44 44 23 45 45 46 47 48 47 48 48 23 49 49 20 22 22 50 51 52 51 52 52 115.079 117.2597 99.8932 108.9648 113.0988 116.3771 108.3014 109.9807 112.4276 104.1599 106.4202 119.4739 106.5238 107.0834 108.5209 113.3501 109.1923 109.2173 108.8948 107.5857 108.3385 112.9926 109.7143 102.9292 112.4042 110.3392 111.7988 111.4804 105.4321 114.0321 106.316 107.1512 111.3822 109.1726 110.4392 108.8731 109.844 107.0139 104.6057 111.8619 110.6779 111.7071 110.8473 107.2024 106.2884 107.8392 111.7496 111.1336 111.8365 107.9509 112.7753 109.2081 109.8951 110.7117 107.7854 106.2505 110.2696 110.538 109.149 109.5327 110.258 107.0401 111.1178 112.6222 109.5171 107.6061 108.444 107.3765 121.0663 121.1538 117.7307 113.3303 108.7474 110.5479 108.4328 109.4901 106.0053 121.92 119.8358 118.2324 122.7057 119.4601 117.8341 121.3777 120.4514 118.1709 111.7108 105.2955 111.5446 109.4004 109.2116 109.5914 118.7595 119.6998 121.5406 115.5271 124.8822 119.5905 111.4502 111.4211 105.1996 109.4115 109.6336 109.638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 7 1 7 18 24 18 24 18 24 19 50 19 -1 -1 -2 183.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0553 180.0376 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 21 21 21 7 7 7 25 25 23 23 23 7 7 7 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 2 2 2 4 4 4 18 18 18 6 6 6 15 15 15 28 28 28 6 6 12 12 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 8 8 19 19 8 8 17 17 13 13 42 42 43 43 15 15 16 16 15 15 44 44 17 17 45 45 19 19 49 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 7 7 7 21 21 21 23 23 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 4 11 18 46 47 48 20 22 50 51 52 6 10 26 6 10 26 6 10 26 2 11 18 2 11 18 2 11 18 12 29 30 12 29 30 12 29 30 39 40 41 39 40 41 39 40 41 8 13 27 8 13 27 8 13 27 11 31 32 11 31 32 11 31 32 12 15 28 12 15 28 12 15 28 16 37 38 16 37 38 16 37 38 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 17 19 17 19 17 19 8 35 36 8 35 36 8 35 36 7 33 34 7 33 34 7 33 34 17 42 43 17 42 43 17 42 43 16 20 16 20 22 44 22 44 15 20 15 20 15 20 23 45 23 45 23 49 23 49 3 22 3 22 3 20 3 178.6078 65.2353 -58.3467 -60.642 -179.2981 61.9047 -179.9692 -0.1169 61.3036 -61.2255 -179.9559 177.0639 46.2883 -66.6789 -60.47 168.7544 55.7872 62.1711 -68.6046 178.4283 -162.2707 -42.3826 76.3272 80.6825 -159.4294 -40.7196 -43.772 76.1161 -165.174 55.1897 -65.0701 177.5311 167.1028 46.8429 -70.5558 -69.3063 170.4339 53.0351 -65.6234 55.1883 174.5928 -175.3666 -54.5548 64.8496 56.4507 177.2624 -63.3331 59.7432 -178.7421 -58.8266 -177.7598 -56.2451 63.6704 -56.4518 65.0629 -175.0216 -31.8719 -152.9619 87.5633 -158.3528 80.5572 -38.9176 80.6186 -40.4714 -159.9462 -54.8027 176.2405 60.3032 -178.8196 52.2236 -63.7137 63.9549 -65.0019 179.0608 173.5453 52.2824 -65.1919 -65.3311 173.406 55.9317 52.7184 -68.5446 173.9811 140.3855 21.135 -97.3529 23.7647 -95.4857 146.0263 -96.3778 144.3718 25.8838 52.6984 -70.8376 172.9802 -179.7012 56.7627 -59.4194 -61.8643 174.5996 58.4175 -22.3782 160.2325 -150.1421 32.4686 92.5014 -84.8879 -52.944 69.7549 -174.4294 67.4923 -169.8088 -53.9932 -175.6279 -52.929 62.8866 4.6043 121.6769 -117.6022 125.7968 -117.1307 3.5903 -114.7167 2.3558 123.0767 45.9492 -74.7162 169.2961 167.809 47.1436 -68.8442 -74.6507 164.6839 48.6961 3.8997 -177.3723 -178.6244 0.1036 177.5088 -2.3759 0.0352 -179.8495 -15.6122 165.6402 105.231 -73.5166 -139.5383 41.7141 -0.1379 179.8111 178.6367 -1.4143 -0.1407 179.9896 179.7458 -0.1239 179.8914 0.0307 -0.0587 -179.9194 -179.7407 0.1061 0.1265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.6871999999998 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4275615 0.0887600 0.0839751 -9.94263 -9.94064 -9.92630 -9.90776 -9.90176 -9.89689 -9.89295 -9.89050 -9.88992 -9.88901 -9.88871 -9.88847 -9.88792 -9.88758 -9.88536 -9.88235 -9.88141 -9.88118 -9.87717 -9.86389 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-0.01214 -0.03999 0.04273 0.03909 0.02221 -0.00398 0.05082 -0.00676 0.00296 -0.00062 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -0.5375 0.3612 0.1445 0.6635 -140.5629 -148.6929 -156.7094 11.2847 -6.0211 -2.6627 8.0922 -0.0379 -8.0544 11.2847 -6.0211 -2.6627 138.7648 -38.9658 -19.7271 48.2388 44.3594 -51.8332 33.2572 -11.4053 -5.8062 -21.1723 -11986.9016 -2039.3897 -1355.6164 723.9331 13.9080 184.6329 -48.8357 189.5932 -60.2837 -2435.3103 -2437.6176 -557.3348 -69.6005 30.7827 44.4504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059166 0.0870306 0.0827981 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= 291 291 292 292 292 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 18183 LenP2D= 56355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 289 290 290 291 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1462.94738146603 -1463.01885870586 -0.071477239824 -1463.34307466134 -0.324215955484 -1462.43589048816 0.907184173186 -1463.38194933085 -0.946058842695 -1463.48786385249 -0.105914521637 -1463.48821519558 -0.000351343095 -1463.48848384388 -0.000268648293 -1463.48851078668 -0.000026942801 -1463.48895032110 -0.000439534425 -1463.48896087219 -0.000010551090 -1463.48895592196 0.000004950229 -1463.48896183768 -0.000005915713 -1463.48896202026 -0.000000182586 -1463.48896202637 -0.000000006107 -1463.48896202658 -0.000000000213 -1463.48896202656 0.000000000020 -1463.48896202663 -0.000000000071 -1463.48896203 18 1.458230525593e+03 -8.148244883556e+03 2.866835795694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -2.11477735e-01 1.42114639e-01 5.68403843e-02 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023129289 0.054245997 0.042972422 -0.000195810 0.003165831 -0.016621869 0.011359828 -0.004994241 0.001579038 -0.002905272 0.003500812 0.014098981 0.001288396 0.000458627 -0.004100128 -0.002032145 0.003578564 0.008579696 0.009034318 -0.002876114 -0.002745232 -0.004257762 -0.001303204 -0.000294383 -0.004568332 0.005101183 -0.003348618 0.004384702 -0.005364930 0.004318995 -0.005456768 -0.006861960 0.003905023 0.002113435 0.006508711 -0.002572761 -0.001156667 -0.004739622 -0.000338068 0.000119338 -0.002573976 -0.004815990 -0.003651878 0.001215936 0.001470225 -0.001076019 -0.012275930 0.006297662 0.002604512 -0.004147200 0.002348078 0.014740351 -0.024647719 -0.018116220 -0.001796313 0.006862571 -0.003438583 -0.005450415 0.007647691 -0.003123360 0.001826705 0.001802162 -0.010381993 0.001072739 0.003653937 -0.001461029 0.002404015 -0.012238750 0.005156245 0.006725459 -0.018040647 -0.013833316 0.006762697 -0.010753860 0.004584307 0.000648127 -0.001372398 -0.005363909 -0.000221335 0.001514440 0.004470297 -0.003222403 -0.003936340 -0.003490504 0.000552732 -0.001522198 0.002280995 0.000333909 0.000226659 -0.001863814 0.000517128 -0.001006178 0.002139982 0.001609168 -0.000991663 -0.002037350 -0.000279002 0.000201851 -0.002213138 -0.000960257 0.000884377 0.001772024 0.001921090 0.000525151 0.000875859 -0.002346570 -0.000170775 -0.000229546 -0.000080242 -0.001453760 -0.000425447 -0.000592112 0.003244285 0.000066763 0.004579483 -0.000673510 -0.000829578 -0.001395677 -0.006132215 0.000064649 -0.000321595 0.001391945 0.000078733 -0.001524069 0.000463259 0.000740412 0.000828487 0.000376238 -0.001774291 0.000112182 0.000922072 -0.000588767 0.003040646 -0.003527229 0.001616681 -0.007237711 -0.006770570 0.004917661 -0.008412089 -0.000326418 -0.001148768 -0.007025730 0.005257804 0.003655263 0.004303433 0.005735936 -0.002902044 0.001142155 0.009399895 0.001491238 0.000380001 0.004812036 -0.008255180 0.004890423 0.006003438 -0.003167343 0.054245997 0.008002463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1463.50888448918 -1463.50889247548 -0.000007986305 -1463.50889237440 0.000000101082 -1463.50889253362 -0.000000159223 -1463.50889253647 -0.000000002852 -1463.50889254035 -0.000000003871 -1463.50889254073 -0.000000000389 -1463.50889254070 0.000000000036 -1463.50889254 8 1.456981087618e+03 -8.089949842959e+03 2.838336019374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V -100.753440 -18.783564 -18.763550 -9.977732 -9.955019 -9.952684 -9.945144 -9.932484 -9.920706 -9.909157 -9.903992 -9.898660 -9.898212 -9.897144 -9.895818 -9.894196 -9.893053 -9.892322 -9.892200 -9.892092 -9.887986 -9.887098 -9.885985 -9.881970 -9.871601 -9.231721 -7.058608 -7.042952 -7.042748 -0.958435 -0.932405 -0.829110 -0.787804 -0.772391 -0.734859 -0.710669 -0.692065 -0.685061 -0.672272 -0.658100 -0.643113 -0.633364 -0.620665 -0.601660 -0.592926 -0.562739 -0.546986 -0.537397 -0.521708 -0.506211 -0.490861 -0.483660 -0.465511 -0.461023 -0.448733 -0.434277 -0.426790 -0.416278 -0.413148 -0.405798 -0.396540 -0.392097 -0.386706 -0.383874 -0.381474 -0.370789 -0.367051 -0.364348 -0.357067 -0.347741 -0.344682 -0.343962 -0.339848 -0.337998 -0.330674 -0.326283 -0.320326 -0.315325 -0.307231 -0.304934 -0.302472 -0.292527 -0.289217 -0.280448 -0.277787 -0.270339 -0.266457 -0.263551 -0.255533 -0.250781 -0.239684 -0.235225 -0.226496 -0.208264 -0.207257 -0.179330 -0.032667 -0.029409 -0.013865 -0.011102 0.008986 0.050513 0.063123 0.079761 0.082445 0.086363 0.087774 0.094179 0.099758 0.104690 0.106144 0.109099 0.115178 0.121950 0.126151 0.129867 0.133504 0.139723 0.144590 0.146325 0.151318 0.155703 0.160651 0.162297 0.162961 0.165869 0.169991 0.172940 0.174860 0.175714 0.181161 0.184585 0.192624 0.194270 0.199529 0.201565 0.204787 0.209338 0.213745 0.217052 0.223908 0.230859 0.235369 0.236689 0.237056 0.243205 0.244742 0.253488 0.261479 0.268229 0.272243 0.275203 0.279571 0.286459 0.292717 0.297044 0.302527 0.304360 0.305541 0.311394 0.321645 0.325853 0.329935 0.335619 0.337758 0.343320 0.345207 0.353540 0.360703 0.365715 0.369936 0.376651 0.384787 0.390953 0.394385 0.399395 0.401019 0.404155 0.413851 0.415134 0.420143 0.426871 0.434305 0.441403 0.444282 0.452555 0.460333 0.461280 0.463407 0.477584 0.487206 0.499362 0.503595 0.509614 0.519347 0.521571 0.534521 0.541177 0.553539 0.556021 0.561413 0.571467 0.579645 0.592485 0.603649 0.608288 0.619220 0.634735 0.646484 0.652535 0.656169 0.662735 0.675169 0.690470 0.708239 0.726579 0.731605 0.736293 0.751149 0.764801 0.773917 0.787504 0.805453 0.811581 0.830186 0.851896 0.854449 0.874919 0.880662 0.891831 0.908831 0.916748 0.933661 0.938915 0.958991 0.964436 0.973196 0.982134 0.987315 0.991223 1.014567 1.028946 1.031796 1.040339 1.050510 1.058731 1.062680 1.067913 1.074197 1.077503 1.091973 1.098722 1.100759 1.108500 1.125825 1.137617 1.145166 1.153114 1.166729 1.169480 1.174880 1.197569 1.220321 1.224802 1.235272 1.251600 1.261495 1.270545 1.285809 1.292564 1.325013 1.332505 1.364976 1.386200 1.412798 1.466648 1.476125 1.513167 1.572251 1.638320 1.670637 1.800459 1.843317 5.850205 5.851182 5.864284 8.840668 22.333701 22.402090 22.518352 22.532217 22.547763 22.569268 22.589889 22.613992 22.620274 22.645532 22.656147 22.672060 22.690236 22.704744 22.716417 22.721941 22.747507 22.755379 22.768162 22.775693 22.798534 22.819676 41.567651 41.610831 217.753311 137.016965 29.116572 29.116886 15.959410 15.953059 15.956505 15.958373 15.958121 15.952427 15.957828 15.954527 15.956741 15.957457 15.953845 15.954144 15.953974 15.957006 15.956572 15.956570 15.956785 15.952863 15.956836 15.957260 15.956479 15.955448 21.399189 20.478412 20.499572 20.499824 2.538143 2.443114 2.882627 1.354121 1.472527 1.470930 1.379590 1.763150 1.489168 1.698276 1.511983 1.653841 1.487293 1.576181 1.475541 1.627870 1.446953 1.397502 1.481286 1.537580 1.405198 1.537289 1.333817 1.906515 1.429942 1.570704 1.125481 1.273388 1.072103 1.310863 1.149034 1.091183 1.181476 1.168106 1.145504 1.139328 1.177324 1.189071 1.234112 1.272844 1.462584 1.816708 1.464614 1.643213 1.110855 1.186222 1.149488 1.340513 1.286855 1.291168 1.290267 1.377569 1.475539 1.346053 1.350748 1.348675 1.871738 1.682037 1.406217 1.499402 1.611057 1.497632 1.674905 1.678278 1.232068 2.186234 1.649299 2.950997 1.353804 1.625121 1.832902 1.689363 1.880238 1.439707 1.284271 1.264765 1.144855 1.211693 1.171934 1.423734 1.241477 1.173348 1.365236 1.174544 1.138635 1.254801 1.172308 1.097426 1.191052 1.207314 1.382889 1.219994 1.277917 1.315067 1.627416 1.423067 1.440110 1.192474 1.184187 1.159521 1.275722 1.238255 1.239271 1.435608 1.589457 1.604574 1.447607 1.443567 1.455320 1.382027 1.390074 1.560253 1.407878 1.298097 1.442111 1.246469 1.436643 1.638012 1.300554 1.490354 1.669255 1.442467 1.817434 1.401867 1.469136 1.577124 1.639374 1.650271 1.913212 1.425151 1.791943 1.552345 1.482799 2.228087 1.835903 1.731964 1.682667 1.916079 2.118977 1.684490 1.390894 1.652028 2.109758 1.882005 1.929988 2.019434 1.957924 2.151932 1.835891 2.020828 1.833441 2.194068 2.331416 1.951604 2.139280 2.152019 1.967651 1.968572 2.065791 1.850092 1.901879 2.195974 1.958721 1.903192 2.243714 1.921829 1.864462 1.934418 1.934327 2.049232 2.367203 1.890161 2.174722 2.115524 2.230468 2.145399 2.136653 1.933239 3.023522 2.675593 2.457520 2.284812 2.791633 2.766925 2.178907 2.539456 2.231063 2.143804 2.344729 2.344142 2.324799 2.373998 2.228386 2.664851 2.251708 2.681439 2.390799 3.186379 2.835515 2.746854 2.577606 2.751857 2.984636 2.955687 2.968059 2.870097 3.040896 2.919181 2.784017 2.967166 2.942651 3.060549 3.174437 3.036100 2.772569 2.562979 2.751860 3.070904 2.817173 2.769114 2.971355 2.906118 2.684906 2.770478 2.918489 2.734434 2.880738 2.966721 2.796614 2.811204 2.856714 2.849859 2.787616 2.931191 2.789576 3.007502 2.821375 2.832248 2.814253 2.895778 3.084775 3.094511 2.813437 2.837430 3.067048 2.922888 3.088341 3.000389 3.053717 3.248552 3.302627 3.316633 5.332814 5.471978 16.509167 16.508798 16.584857 34.905420 57.405098 57.378309 57.390662 57.410051 57.395307 57.411798 57.409910 57.410194 57.410424 57.400089 57.407361 57.402944 57.397800 57.379849 57.394477 57.397718 57.397730 57.389930 57.397861 57.395634 57.440458 57.384542 105.841541 105.839043 562.022951 1.456981087618D+03 PT8237.700S 2018-02-23T19:13:49.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74381 1.22405 0.97434 1.00874 1.11214 0.86002 1.80121 1.79188 1.79610 0.22666 0.22725 0.22700 0.91325 0.79734 0.84961 0.87046 0.66246 0.75726 1.13232 0.85933 0.93853 0.92815 0.98916 1.36216 1.08612 0.16792 0.48712 0.34183 1.13228 0.85939 0.94320 0.89096 1.00566 1.16897 1.27666 0.19306 0.34898 0.44351 1.17437 0.81378 0.72034 0.54948 0.82636 0.88000 0.86802 -0.05850 -0.03826 -0.07612 1.17432 0.81390 0.71562 0.62376 0.87701 0.86961 0.87516 0.05810 0.07689 0.08948 1.17429 0.81396 0.71793 0.59958 0.87066 0.86751 0.89063 0.03534 0.05288 0.06943 1.17443 0.81363 0.74340 0.55774 0.88065 0.89045 0.76876 -0.02271 0.04551 -0.02424 1.17429 0.81393 0.71905 0.59143 0.87143 0.87254 0.88891 0.01536 0.08658 0.14666 1.17426 0.81406 0.71870 0.67022 0.86774 0.87821 0.92783 0.10340 0.12798 0.25028 1.17426 0.81415 0.72034 0.64562 0.85160 0.89860 0.92293 0.10355 0.16889 0.27928 1.17428 0.81408 0.72137 0.65199 0.89098 0.85835 0.91842 0.16944 0.11552 0.21860 1.17427 0.81412 0.71995 0.64801 0.86926 0.90846 0.88746 0.09807 0.21264 0.16872 1.17425 0.81413 0.71785 0.67180 0.87116 0.91405 0.88934 0.08345 0.24546 0.15341 1.17418 0.81419 0.72189 0.72433 0.93284 0.91411 0.88735 0.22878 0.24301 0.19825 1.17430 0.81374 0.74717 0.43982 0.90877 0.89445 0.81402 -0.06723 -0.13469 0.15312 1.17422 0.81413 0.72063 0.65882 0.88505 0.89244 0.91166 0.13801 0.17164 0.21931 1.17435 0.81377 0.75351 0.40534 0.92887 0.88465 0.78735 -0.16308 -0.05007 0.16023 1.17443 0.81378 0.74854 0.16707 0.83119 0.89231 0.86265 0.10459 -0.07567 0.02695 1.17433 0.81393 0.74780 0.56414 0.92673 0.91154 0.79837 0.02638 0.16764 0.22500 1.17427 0.81395 0.74353 0.57733 0.93385 0.90049 0.82274 0.12318 0.21791 0.24948 1.17431 0.81423 0.74971 0.67690 0.71171 0.97066 0.97483 0.06616 0.19418 0.21224 1.17425 0.81404 0.74124 0.53908 0.92924 0.90153 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81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.96761 0.07008 0.19632 0.21449 1.17430 0.81407 0.74194 0.55041 0.92078 0.88976 0.83125 0.07651 0.16196 0.25482 1.17446 0.81397 0.77430 0.32760 0.75583 0.93024 0.84457 -0.04065 -0.02909 0.13022 1.17426 0.81410 0.69908 0.77378 0.85540 0.87243 0.86649 0.25161 0.13352 0.14161 1.17435 0.81432 0.74809 0.68461 0.88208 0.83108 0.92174 0.18111 0.12851 0.17002 0.51541 0.24085 0.51671 0.24237 0.51192 0.28107 0.51311 0.27030 0.51354 0.26215 0.51659 0.26470 0.51524 0.25563 0.51177 0.25524 0.51489 0.25764 0.51443 0.26178 0.51738 0.29009 0.51655 0.26353 0.51384 0.26960 0.51408 0.26662 0.51464 0.26131 0.50838 0.23630 0.51156 0.26667 0.51358 0.26004 0.51886 0.26121 0.51284 0.23341 0.51459 0.27183 0.51365 0.25531 0.51153 0.26275 0.51617 0.24619 0.51195 0.26955 0.51197 0.26930 0.51334 0.24451 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 Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.082679 -0.287078 -0.268717 0.323948 -0.165018 -0.114943 0.168388 -0.158979 -0.523666 -0.557076 -0.523739 -0.488062 -0.510057 -0.822807 0.249470 -0.581542 0.302700 0.447872 -0.371879 -0.547514 -0.540073 -0.415795 0.318547 -0.582267 -0.535911 0.243736 0.240920 0.207004 0.216595 0.224307 0.218711 0.229133 0.232988 0.227463 0.223788 0.192534 0.219922 0.216559 0.219304 0.224046 0.255313 0.221775 0.226382 0.219924 0.253745 0.213571 0.231041 0.225726 0.237640 0.218497 0.218735 0.242158 0.00000 -2.01434912e-01 -5.52759308e-03 -3.33787653e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5120 -0.0140 -0.0848 0.5192 -141.2633 -149.2656 -157.7594 13.6416 -6.4255 -3.0706 8.1662 0.1638 -8.3300 13.6416 -6.4255 -3.0706 123.9991 -39.6854 -34.3436 49.8688 46.5776 -62.6560 32.7873 -10.1401 -11.5959 -22.7333 -12048.8007 -1993.8842 -1558.7532 767.0984 20.1746 137.8237 -89.0273 199.5869 -94.3766 -2469.3879 -2532.8460 -573.3510 -94.7243 37.0072 15.3682 0 -1463.5088925 9.514E-9 1.906E-5 6.0713384,0.1218015,-6.1931398,10.1422121,-4.7771712,-2.2829441 C01 [X(C22H27Cl1O2)] -0.2014349 -0.0055276 -0.0333788 @ -0.000037266 0.000074108 0.000074066 -0.000019279 0.000002433 -0.000029091 0.000013820 -0.000007364 -0.000000397 0.000023061 0.000017677 0.000017995 -0.000016837 -0.000028459 -0.000008689 0.000020541 0.000013779 0.000022338 -0.000014423 0.000057734 0.000039770 0.000018609 -0.000019850 0.000005581 -0.000023043 -0.000000297 -0.000004009 0.000002201 0.000032705 0.000025131 -0.000003474 -0.000070877 -0.000000097 -0.000005949 0.000004294 -0.000005305 -0.000019020 0.000004165 -0.000007337 -0.000025071 -0.000013894 -0.000016930 -0.000008325 -0.000016909 0.000013955 0.000005838 -0.000014585 0.000000489 -0.000006252 0.000005415 -0.000010078 0.000018279 0.000002181 -0.000005006 0.000014004 0.000001917 0.000003587 0.000013967 0.000019211 -0.000010067 0.000004118 0.000008980 -0.000006186 -0.000010360 0.000008643 -0.000006635 -0.000022620 -0.000007387 0.000007590 0.000048387 -0.000096850 -0.000088447 0.000009343 0.000003649 -0.000001054 -0.000002776 0.000002460 0.000005538 -0.000004889 -0.000003260 -0.000015384 -0.000002188 0.000007875 -0.000000648 0.000004799 -0.000000081 -0.000001717 0.000002101 -0.000004670 0.000000497 -0.000001290 -0.000006070 -0.000009261 0.000004817 -0.000000687 -0.000006385 0.000007933 0.000006341 0.000004223 0.000005872 0.000014038 -0.000000437 0.000005030 -0.000001720 0.000003027 -0.000007161 -0.000004563 -0.000002099 0.000005299 0.000004520 0.000001007 0.000004145 -0.000000405 -0.000002105 0.000002338 0.000002151 -0.000000493 0.000006660 0.000008727 0.000000044 0.000004235 0.000002076 0.000005578 -0.000001990 0.000003871 -0.000001039 -0.000001337 0.000005941 -0.000002147 0.000001384 0.000000325 0.000004054 -0.000003736 -0.000001366 -0.000000540 -0.000002718 0.000002272 0.000002699 0.000002394 -0.000006743 0.000002558 0.000001495 -0.000009875 -0.000002459 -0.000006394 -0.000002625 0.000004438 0.000000081 -0.000002908 -0.000004574 -0.000000075 0.000002711 0.000004640 -0.000004276 0.000001246 -0.000000188 331.6871999999998 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000256739 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.6871999999998 0 1 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21024.inp" -scrdir="/scratch/" chk=000256739-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 000256739 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000563 0.000113 0.040841 0.010256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.611574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2331.1238265134 312 720 312 96 96 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 52 52 52 1.00e+00 60 F C22H27ClO2 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 0 331.6871999999998 AuxInfo=1/0/N:14,25,21,16,22,13,19,12,10,9,11,18,24,20,17,23,15,8,6,5,4,7,1,3,2/CRV:5.3,7.3,12.2,13.2,14.3,15.3,16.3,17.3/rA:52ClOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s6;s4;s5;s7s10;s8s9;s6;s4;s8;s13;s15s16;s7;s15;s17;s2;s19;s3s20s22;s1s18;s3;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059166 0.0870306 0.0827981 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= 21736 NPrTT= 108485 LenC2= 18183 LenP2D= 56355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 287 288 288 289 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1463.01161811213 -1462.53550805921 0.476110052913 -1463.06036685890 -0.524858799689 -1463.06868809636 -0.008321237461 -1463.45369582174 -0.385007725378 -1463.48921394013 -0.035518118392 -1463.50761396321 -0.018400023075 -1463.50878342863 -0.001169465416 -1463.50886593584 -0.000082507212 -1463.50887280618 -0.000006870343 -1463.50887640378 -0.000003597600 -1463.50898709575 -0.000110691965 -1463.50899844165 -0.000011345899 -1463.50899789095 0.000000550694 -1463.50899854742 -0.000000656472 -1463.50899857234 -0.000000024919 -1463.50899857411 -0.000000001764 -1463.50899857424 -0.000000000137 -1463.50899857429 -0.000000000044 -1463.50899857426 0.000000000030 -1463.50899857 20 1.456980678099e+03 -8.089949300855e+03 2.838335797668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 730000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 3.80D+02 1.08D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.24D+02 3.36D+00. 156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.25D-01 3.17D-01. 156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.69D-04 3.72D-03. 88 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 7.78D-08 2.69D-05. 5 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.29D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.95D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.095 0.037 219.017 -5.876 -10.919 201.692 461.572 -23.143 413.994 -11.285 -19.893 370.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10421.700S 2018-02-23T19:57:31.000+01:00 -100.75344 -18.78356 -18.76354 -9.97772 -9.95502 -9.95269 -9.94514 -9.93248 -9.92071 -9.90916 -9.90400 -9.89866 -9.89822 -9.89715 -9.89583 -9.89419 -9.89307 -9.89232 -9.89221 -9.89210 -9.88799 -9.88711 -9.88599 -9.88197 -9.87160 -9.23172 -7.05861 -7.04295 -7.04275 -0.95843 -0.93240 -0.82911 -0.78781 -0.77240 -0.73487 -0.71067 -0.69207 -0.68506 -0.67227 -0.65810 -0.64311 -0.63336 -0.62067 -0.60166 -0.59292 -0.56274 -0.54699 -0.53740 -0.52171 -0.50621 -0.49086 -0.48366 -0.46551 -0.46103 -0.44873 -0.43428 -0.42679 -0.41628 -0.41315 -0.40580 -0.39655 -0.39209 -0.38671 -0.38387 -0.38147 -0.37079 -0.36705 -0.36435 -0.35707 -0.34774 -0.34468 -0.34396 -0.33985 -0.33800 -0.33068 -0.32628 -0.32033 -0.31532 -0.30723 -0.30494 -0.30247 -0.29253 -0.28922 -0.28045 -0.27779 -0.27034 -0.26646 -0.26355 -0.25553 -0.25078 -0.23968 -0.23523 -0.22650 -0.20827 -0.20726 -0.17933 -0.03267 -0.02942 -0.01387 -0.01110 0.00899 0.05051 0.06313 0.07977 0.08245 0.08636 0.08777 0.09418 0.09976 0.10469 0.10615 0.10910 0.11518 0.12195 0.12615 0.12987 0.13350 0.13972 0.14459 0.14633 0.15132 0.15571 0.16064 0.16230 0.16297 0.16587 0.17000 0.17294 0.17486 0.17571 0.18116 0.18459 0.19262 0.19427 0.19953 0.20156 0.20479 0.20933 0.21374 0.21706 0.22390 0.23086 0.23537 0.23668 0.23705 0.24321 0.24474 0.25348 0.26147 0.26823 0.27225 0.27520 0.27958 0.28645 0.29271 0.29705 0.30255 0.30438 0.30554 0.31141 0.32167 0.32587 0.32994 0.33561 0.33777 0.34332 0.34520 0.35354 0.36073 0.36570 0.36994 0.37665 0.38478 0.39093 0.39438 0.39937 0.40103 0.40415 0.41385 0.41514 0.42015 0.42686 0.43429 0.44138 0.44428 0.45252 0.46034 0.46127 0.46338 0.47756 0.48720 0.49933 0.50358 0.50960 0.51933 0.52154 0.53450 0.54117 0.55352 0.55601 0.56141 0.57146 0.57967 0.59246 0.60365 0.60830 0.61919 0.63472 0.64646 0.65251 0.65617 0.66273 0.67514 0.69043 0.70822 0.72657 0.73156 0.73626 0.75112 0.76480 0.77389 0.78749 0.80543 0.81156 0.83017 0.85189 0.85442 0.87490 0.88067 0.89183 0.90884 0.91676 0.93367 0.93892 0.95899 0.96444 0.97320 0.98213 0.98731 0.99122 1.01457 1.02892 1.03178 1.04037 1.05051 1.05873 1.06267 1.06791 1.07419 1.07749 1.09196 1.09873 1.10075 1.10849 1.12582 1.13762 1.14516 1.15312 1.16673 1.16949 1.17486 1.19755 1.22033 1.22480 1.23528 1.25161 1.26149 1.27054 1.28581 1.29258 1.32501 1.33250 1.36498 1.38620 1.41281 1.46665 1.47612 1.51316 1.57225 1.63832 1.67064 1.80045 1.84329 5.85016 5.85116 5.86426 8.84064 22.33370 22.40209 22.51835 22.53221 22.54777 22.56926 22.58989 22.61399 22.62027 22.64553 22.65614 22.67206 22.69024 22.70474 22.71641 22.72193 22.74750 22.75538 22.76815 22.77569 22.79853 22.81967 41.56765 41.61083 217.75330 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 Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.082664 -0.287073 -0.268706 0.324899 -0.165384 -0.115479 0.168209 -0.159229 -0.524253 -0.557013 -0.523697 -0.487551 -0.509980 -0.822930 0.249835 -0.581566 0.302444 0.447810 -0.372018 -0.547425 -0.540094 -0.415793 0.318485 -0.582217 -0.535906 0.243884 0.241104 0.207100 0.216718 0.224338 0.218715 0.229133 0.232966 0.227454 0.223673 0.192488 0.219924 0.216563 0.219313 0.224059 0.255333 0.221769 0.226387 0.219928 0.253708 0.213568 0.231034 0.225734 0.237674 0.218501 0.218742 0.242156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C C C C C C C C C C 0.082664 -0.287073 -0.268706 0.324899 0.078501 0.125625 0.168209 0.047870 -0.083197 -0.109165 -0.063277 -0.071391 -0.073493 -0.124225 0.249835 -0.133409 0.302444 0.447810 -0.152090 -0.293717 0.130242 -0.178119 0.318485 -0.582217 0.143493 0.00000 -1.99693572e-01 -2.61898650e-02 -3.32505835e-02 3.25095317e+02 3.71688550e-02 2.19017158e+02 -5.87640318e+00 -1.09193291e+01 2.01691736e+02 -4.5993 0.0021 0.0023 0.0025 3.6112 8.0515 21.1485 34.1792 47.5939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1359 34.1636 47.5864 64.9939 77.6076 85.3118 103.5481 121.9822 125.8687 153.0068 173.7929 189.1107 199.7000 211.7168 217.5039 221.5870 233.7480 252.4360 255.1699 271.7536 277.9834 290.1576 300.7892 326.1431 343.7635 348.9577 362.4984 382.5688 404.3077 419.1944 437.6414 442.7297 463.1792 485.7837 497.8199 509.0857 545.0865 548.1516 563.6494 581.1888 622.8134 637.1836 669.5316 710.2143 715.5837 727.0993 775.7369 806.1023 813.9713 833.0041 836.3993 850.8732 869.6109 890.0635 895.1702 913.3563 931.2632 935.5373 945.9981 974.2140 983.5967 994.0881 1004.4601 1010.0146 1022.1630 1025.4202 1043.4997 1051.9539 1072.3756 1088.3147 1106.9500 1113.0361 1114.3662 1117.8347 1128.3771 1134.3856 1146.2189 1150.2658 1157.6327 1169.9214 1181.3885 1183.5145 1189.7522 1204.7404 1222.5361 1232.4720 1236.0604 1247.0344 1253.9003 1257.2573 1272.9344 1276.4391 1287.8075 1292.0089 1303.2933 1318.9006 1327.5593 1333.7162 1334.7912 1346.4087 1355.8272 1373.2094 1378.9278 1392.5114 1422.7950 1429.6357 1438.1121 1456.4892 1458.4997 1461.1165 1465.0307 1467.7753 1471.4149 1473.2593 1474.6511 1477.0597 1480.0247 1489.8410 1494.4367 1495.5061 1576.4496 1624.6559 2244.9391 2898.6915 2928.2329 2949.6075 2954.7859 2957.7334 2958.9791 2971.3942 2977.3514 2984.6940 2994.9318 3003.5714 3014.2240 3019.5034 3033.2420 3033.3798 3034.3649 3040.1690 3045.4467 3053.6756 3083.2408 3091.6995 3104.2114 3104.3421 3120.2884 3136.3026 3138.5570 3162.3005 6.5015 5.8223 5.9490 3.5467 3.4936 3.5666 3.6474 2.3421 2.6765 2.6325 2.9290 3.5364 1.6919 1.7056 2.5115 2.2235 1.5407 2.3565 4.2726 3.0279 2.5887 3.4204 2.8208 3.6813 3.7956 3.6884 2.6319 3.5211 3.9272 4.7348 3.7203 2.9001 4.6965 2.7652 4.1047 3.2622 4.2705 4.7318 2.9539 3.8947 3.7568 3.1733 3.3376 4.5540 3.6248 2.6939 2.4152 2.0380 1.7373 2.0449 1.9261 1.9127 2.9755 2.1580 2.2297 2.7308 1.5665 2.0571 1.7344 2.2721 2.4831 2.3202 3.8214 2.7661 2.6382 3.3096 2.1300 2.7890 2.4282 2.2022 2.2729 1.2782 2.1019 1.3445 1.7983 2.2835 1.5253 1.5718 1.5270 1.8524 1.6139 1.4594 1.6228 2.0148 1.7597 1.3290 1.4805 2.4921 1.8527 1.4984 1.4758 1.3718 1.3835 1.4011 1.4927 1.3498 1.5470 1.3442 1.4330 1.4616 1.4722 2.8836 2.1073 1.1983 3.1254 1.1292 1.2552 1.0588 1.1313 1.0663 1.0504 1.0772 1.0923 1.0795 1.0758 1.0822 1.0541 1.0710 2.3004 1.0914 7.1398 6.7991 12.0118 1.0800 1.0800 1.0325 1.0331 1.0647 1.0782 1.0677 1.0594 1.0622 1.0608 1.0368 1.0624 1.0935 1.1008 1.1003 1.1015 1.1036 1.1025 1.1022 1.1035 1.0980 1.0991 1.0991 1.0990 1.0904 1.0872 1.0950 0.0017 0.0040 0.0079 0.0088 0.0124 0.0153 0.0230 0.0205 0.0250 0.0363 0.0521 0.0745 0.0398 0.0450 0.0700 0.0643 0.0496 0.0885 0.1639 0.1317 0.1179 0.1697 0.1504 0.2307 0.2643 0.2646 0.2038 0.3036 0.3782 0.4902 0.4198 0.3349 0.5936 0.3845 0.5993 0.4981 0.7476 0.8377 0.5529 0.7751 0.8586 0.7591 0.8815 1.3534 1.0936 0.8391 0.8563 0.7803 0.6782 0.8360 0.7939 0.8159 1.3257 1.0073 1.0527 1.3422 0.8004 1.0608 0.9145 1.2706 1.4154 1.3509 2.2716 1.6625 1.6241 2.0503 1.3665 1.8184 1.6452 1.5368 1.6409 0.9330 1.5379 0.9898 1.3490 1.7313 1.1807 1.2253 1.2057 1.4938 1.3272 1.2044 1.3534 1.7229 1.5495 1.1894 1.3327 2.2834 1.7163 1.3955 1.4089 1.3168 1.3519 1.3780 1.4939 1.3834 1.6063 1.4088 1.5043 1.5611 1.5945 3.2037 2.3608 1.3690 3.7277 1.3597 1.5295 1.3233 1.4179 1.3412 1.3283 1.3674 1.3933 1.3805 1.3783 1.3911 1.3604 1.4007 3.0270 1.4382 10.4544 10.5737 35.6672 5.3465 5.4560 5.2927 5.3144 5.4877 5.5618 5.5540 5.5331 5.5752 5.6061 5.5109 5.6868 5.8741 5.9671 5.9648 5.9754 6.0100 6.0247 6.0557 6.1808 6.1839 6.2404 6.2406 6.3043 6.3194 6.3096 6.4514 0.1302 0.1612 0.0929 0.4286 2.3275 3.2379 4.0209 2.7584 0.9180 0.8059 0.0657 0.5974 2.1622 2.1830 3.4257 0.4750 0.5342 1.5730 8.9181 1.7132 1.4711 1.1288 1.3504 1.2873 2.9485 1.6987 1.0064 0.0454 0.2399 3.6863 0.6796 5.0435 0.7234 1.4466 2.6289 1.1656 7.7247 4.2537 1.8987 9.2041 0.7237 2.2272 18.8430 2.8056 2.9981 7.9878 13.6533 4.4866 36.9356 2.8522 3.2813 5.6948 10.3454 22.0944 8.6363 3.7503 0.3130 0.4750 5.2593 14.7060 5.1974 3.6799 53.4150 42.2109 2.6211 88.9791 17.5188 19.5752 13.5847 2.5331 11.3091 0.0659 7.7811 3.0983 18.8165 4.2807 12.4111 3.8111 3.0477 21.2638 33.4249 0.8940 4.1921 7.8157 9.3967 14.1829 7.1105 99.1637 30.2392 1.9023 3.8825 12.5617 9.8888 1.1129 2.1119 1.4300 0.5275 1.5263 0.7199 2.2348 6.7690 9.8809 4.3530 24.4562 26.4878 1.5952 2.0634 9.2890 10.6625 2.8784 12.3715 8.3575 6.9592 20.7091 45.5509 5.0716 12.9869 8.8179 112.7840 3.8692 25.0092 70.9395 41.9718 14.0651 9.7725 76.5098 78.1589 24.3410 11.7172 44.1147 28.8118 32.3745 32.4379 25.3091 31.8576 38.5681 10.9769 46.8395 68.8368 51.6336 53.4451 14.9233 46.6513 26.6298 37.1123 9.4627 31.4038 16.1611 4.3918 18.9953 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.24 0.09 -0.03 -0.07 -0.01 0.04 -0.03 0.15 0.08 -0.04 -0.07 -0.02 -0.02 -0.06 -0.02 -0.02 -0.08 -0.04 -0.03 -0.02 0.02 -0.03 -0.09 -0.05 -0.02 -0.11 -0.06 -0.03 -0.03 0.01 -0.04 0.00 0.04 -0.02 -0.13 -0.06 0.00 -0.10 -0.05 -0.09 -0.10 0.01 -0.03 -0.04 -0.03 0.00 -0.09 -0.08 -0.01 -0.04 -0.04 0.03 0.01 0.00 -0.04 0.02 0.01 -0.02 0.02 0.00 -0.06 0.05 0.07 -0.04 0.09 0.05 -0.03 0.09 0.04 0.11 0.04 -0.01 -0.05 0.23 0.13 0.01 -0.05 -0.04 -0.04 -0.08 -0.05 -0.05 -0.08 -0.07 0.00 -0.08 -0.09 -0.02 -0.13 -0.06 0.00 -0.02 0.00 -0.06 -0.05 0.01 -0.08 0.01 0.06 -0.01 0.04 0.05 -0.03 -0.16 -0.03 -0.01 -0.15 -0.10 0.01 -0.11 -0.06 0.00 -0.11 -0.04 -0.10 -0.13 -0.01 -0.11 -0.08 0.03 -0.11 -0.10 0.02 -0.01 -0.08 -0.13 0.00 -0.14 -0.08 -0.05 0.02 0.02 -0.01 0.03 -0.01 -0.07 0.07 0.09 -0.10 0.05 0.09 -0.02 0.07 0.07 -0.05 0.13 0.08 -0.11 0.22 0.17 0.00 0.27 0.11 -0.04 0.28 0.15 0.15 -0.07 0.19 0.00 -0.01 -0.08 -0.03 0.03 0.06 -0.01 -0.03 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