Gaussian 09 GINC-KIMIK2034 CBGUSER 000190642 EM64L-G09RevD.01 18-Oct-2017 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 329.15936099999976 0 1 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10302.inp" -scrdir="/scratch/" chk=000190642.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 000190642 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 22 23 23 23 24 24 24 2 3 4 7 13 14 19 20 19 8 27 9 10 25 11 12 26 28 29 30 31 32 33 34 35 36 15 16 17 37 38 18 19 21 39 40 41 42 22 43 23 24 44 22 45 46 47 48 49 50 51 52 1.7074 1.6278 1.4727 1.7178 1.366 1.4558 1.3677 1.4841 1.219 1.4952 1.0474 1.5616 1.5335 1.1284 1.5329 1.5305 1.1209 1.097 1.0949 1.0957 1.0954 1.0964 1.0957 1.0952 1.095 1.0992 1.4111 1.4069 1.5144 1.1062 1.1113 1.4075 1.4746 1.3909 1.0954 1.103 1.1024 1.0951 1.3916 1.0931 1.5184 1.5186 1.1128 1.405 1.0919 1.0882 1.0987 1.0956 1.0984 1.0995 1.096 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 19 1 1 8 7 7 7 9 9 10 8 8 8 11 11 12 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 2 2 15 3 3 3 17 17 37 13 13 18 13 13 21 14 14 14 40 40 41 15 15 22 5 5 6 5 5 5 23 23 24 16 16 22 18 18 21 20 20 20 47 47 48 20 20 20 50 50 51 1 1 1 1 1 1 2 3 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 7 4 7 7 13 14 20 8 27 27 9 10 25 10 25 25 11 12 26 12 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 19 19 21 39 39 40 41 42 41 42 42 22 43 43 6 15 15 23 24 44 24 44 44 22 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 97.0189 114.3212 102.6721 113.8827 108.6443 117.834 118.0753 120.2095 118.3724 116.8701 118.8023 113.0287 111.7933 107.2964 109.0113 113.0644 107.5982 107.961 109.837 112.6971 107.9337 110.9399 107.3995 107.8263 110.693 111.0828 112.1159 107.9907 106.9913 107.7721 111.9342 111.4907 111.0032 107.6832 107.2311 107.2633 111.8425 111.0523 111.5466 107.2877 107.4321 107.4471 116.8883 121.7248 121.2048 112.3235 109.4971 99.5934 113.1711 112.0212 109.3976 118.5684 121.1611 120.2688 118.8738 120.1478 120.978 113.0135 111.2055 111.5068 106.1277 107.2194 107.4345 120.4509 118.8759 120.6731 120.9676 110.217 128.787 102.324 107.7887 107.1244 114.3249 112.5563 111.8978 120.7244 119.608 119.6669 120.118 120.1213 119.7606 111.1595 111.3753 111.6217 108.1111 106.486 107.8709 110.9823 111.5141 111.7435 107.5344 107.294 107.5535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 20 20 19 19 19 1 1 1 27 27 27 7 7 7 10 10 10 25 25 25 7 7 7 9 9 9 25 25 25 8 8 8 12 12 12 26 26 26 8 8 8 11 11 11 26 26 26 2 2 16 16 2 2 15 15 3 3 3 37 37 37 38 38 38 13 13 19 19 13 13 18 18 13 13 39 39 15 15 43 43 5 5 5 24 24 24 44 44 44 5 5 5 23 23 23 44 44 44 16 16 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 2 2 2 3 3 3 7 7 7 7 7 7 13 13 14 14 14 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 13 13 13 14 14 14 8 27 8 27 8 27 15 16 17 37 38 6 15 23 24 44 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 19 18 19 21 39 21 39 40 41 42 40 41 42 40 41 42 22 43 22 43 5 6 5 6 22 45 22 45 21 46 21 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 18 46 18 46 -167.3896 -47.1712 81.6433 -74.3967 165.0503 31.5539 -121.1657 20.0056 136.8264 -82.0024 5.4243 146.5955 -121.7437 63.1062 66.6002 -60.0274 -174.6832 0.0099 -178.2135 -158.686 80.4572 -40.1203 90.4891 -145.0105 -28.3375 -52.8552 71.6451 -171.6818 -168.0737 67.6829 -51.2732 70.7101 -53.5333 -172.4894 -48.4121 -172.6555 68.3884 60.1517 -179.8832 -59.2342 -176.1225 -56.1574 64.4916 -57.21 62.7551 -176.5959 -63.0663 57.629 177.1535 62.1912 -177.1135 -57.589 179.7988 -59.5058 60.0186 67.8425 -172.3336 -52.5062 -55.7918 64.0321 -176.1405 -173.1388 -53.3149 66.5125 -172.2326 8.2523 2.9445 -176.5706 173.3176 -6.9073 -1.6246 178.1505 -83.8552 35.3878 155.2761 40.7696 160.0126 -80.0991 165.0194 -75.7376 44.1508 -2.4072 177.7003 177.1124 -2.7802 -142.7779 39.1765 37.7152 -140.3304 -0.2632 -179.9439 179.9637 0.2829 0.5917 -179.5362 -179.5177 0.3544 58.5623 179.1896 -60.1718 174.79 -64.5827 56.0558 -56.0896 64.5377 -174.8237 -67.3512 172.7798 52.3667 179.6302 59.7612 -60.6519 50.1808 -69.6882 169.8987 0.7774 -179.0951 -179.542 0.5855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 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= 20910 NPrTT= 103872 LenC2= 18594 LenP2D= 56264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.94D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00269 0.00322 0.00348 0.00369 0.00485 0.00518 0.00530 0.00593 0.00778 0.00875 0.01042 0.01227 0.01387 0.01738 0.02017 0.02054 0.02078 0.02105 0.02112 0.02131 0.02153 0.02338 0.02545 0.02915 0.03365 0.03786 0.04066 0.04721 0.04917 0.05020 0.05101 0.05313 0.05389 0.05397 0.05463 0.05526 0.05546 0.05593 0.05608 0.05626 0.05657 0.05714 0.05781 0.05806 0.05848 0.06105 0.06592 0.07929 0.08326 0.08365 0.11826 0.12663 0.14110 0.14711 0.14775 0.15509 0.15715 0.15831 0.15934 0.15986 0.15994 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16005 0.16016 0.16024 0.16063 0.16091 0.16095 0.16180 0.16311 0.17009 0.17277 0.17708 0.17745 0.18038 0.18383 0.19223 0.19878 0.20412 0.21996 0.22392 0.22751 0.24027 0.24366 0.24897 0.25205 0.25577 0.26450 0.27301 0.29078 0.29213 0.29516 0.30524 0.30777 0.31008 0.31052 0.31292 0.31704 0.32336 0.32501 0.32702 0.32905 0.33250 0.33413 0.33631 0.33790 0.33837 0.33867 0.33954 0.34011 0.34037 0.34088 0.34122 0.34161 0.34172 0.34177 0.34199 0.34224 0.34228 0.34239 0.34311 0.34433 0.34449 0.34527 0.34619 0.35040 0.35097 0.35743 0.39066 0.39988 0.40999 0.41400 0.43579 0.45186 0.46072 0.47355 0.48519 0.50261 0.53990 0.59900 0.77222 0.94356 RFO step: Lambda=-1.68324470D-08. 1 2 0.00104911 0.00000051 0.00000026 0.00000004 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 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 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 3.37761 3.25638 2.99922 3.22439 2.65399 2.82068 2.62501 2.85945 2.38988 2.80991 1.96014 2.95869 2.91779 2.09624 2.92370 2.92109 2.09683 2.08615 2.08589 2.08855 2.09097 2.09111 2.08911 2.09120 2.08920 2.08990 2.69636 2.67248 2.89231 2.09395 2.08551 2.68769 2.81523 2.66419 2.06752 2.08333 2.08508 2.09204 2.66028 2.06654 2.89036 2.90085 2.08908 2.67631 2.06991 2.06854 2.08451 2.08816 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0.80313 2.83742 -2.96503 1.11884 -0.93657 1.16464 -1.03467 -3.09009 -0.92540 -3.12471 1.10307 1.04202 3.13532 -1.04770 -3.05356 -0.96026 1.13990 -0.97978 1.11352 -3.06950 -1.20480 0.90769 2.99279 1.01093 3.12342 -1.07467 3.07608 -1.09462 0.99048 1.18833 -3.01179 -0.92697 -1.01106 1.07201 -3.12635 -3.07028 -0.98721 1.09761 -2.98954 0.20506 0.05284 -3.03574 3.02123 -0.11488 -0.02085 3.12623 -1.12148 0.97905 3.06329 1.01758 3.11810 -1.08084 -3.12724 -1.02672 1.05753 -0.04662 3.11156 3.04314 -0.08186 -2.67876 0.50188 0.51638 -2.58616 -0.01855 3.13637 3.11740 -0.01086 0.00835 -3.12725 3.13296 -0.00263 1.02777 3.11920 -1.07476 3.10466 -1.08710 1.00213 -0.98462 1.10681 -3.08715 -1.07842 3.12076 1.03715 -3.11935 1.07983 -1.00378 0.95714 -1.12687 3.07270 0.02486 -3.12275 -3.13016 0.00542 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 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 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0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00008 -0.00013 0.00039 0.00031 0.00045 0.00044 0.00066 0.00039 0.00061 0.00051 0.00073 -0.00012 -0.00011 -0.00031 -0.00039 -0.00036 -0.00001 -0.00004 -0.00028 -0.00029 -0.00027 0.00066 0.00071 0.00072 0.00043 0.00048 0.00049 -0.00009 -0.00010 -0.00010 -0.00015 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 0.00006 0.00006 0.00007 0.00008 0.00007 0.00009 0.00007 0.00006 0.00008 0.00011 0.00010 0.00011 0.00014 0.00013 0.00013 0.00013 0.00012 0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00005 0.00003 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00032 0.00028 0.00025 0.00036 0.00032 0.00029 0.00034 0.00030 0.00027 0.00000 0.00002 -0.00001 0.00000 -0.00027 -0.00031 -0.00026 -0.00029 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 -0.00002 0.00007 -0.00001 0.00002 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00005 0.00008 -0.00011 -0.00009 0.00003 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00006 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 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0.00011 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 0.00005 0.00006 0.00003 0.00004 -0.00006 -0.00004 -0.00003 -0.00001 0.00034 0.00031 0.00027 0.00038 0.00035 0.00031 0.00036 0.00033 0.00029 0.00000 0.00002 -0.00001 0.00001 -0.00026 -0.00028 -0.00025 -0.00027 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 3.37769 3.25636 2.99928 3.22438 2.65402 2.82062 2.62501 2.85946 2.38989 2.80991 1.96012 2.95868 2.91779 2.09621 2.92370 2.92109 2.09683 2.08615 2.08590 2.08856 2.09097 2.09111 2.08912 2.09121 2.08920 2.08991 2.69636 2.67249 2.89234 2.09395 2.08551 2.68770 2.81524 2.66418 2.06752 2.08333 2.08509 2.09204 2.66028 2.06654 2.89036 2.90085 2.08908 2.67632 2.06991 2.06854 2.08452 2.08816 2.08647 2.08447 2.08884 2.08718 1.72197 2.05190 1.71502 1.92617 1.94005 2.07130 2.12706 2.11094 2.04871 2.14879 2.01132 2.09233 1.95120 1.88713 1.87091 1.99831 1.86115 1.89015 1.94213 1.97188 1.83562 1.94198 1.87802 1.88784 1.92320 1.93548 1.94037 1.89070 1.88531 1.88715 1.95077 1.94340 1.92711 1.88696 1.87460 1.87802 1.94750 1.92482 1.94475 1.87549 1.89020 1.87830 2.08454 2.08995 2.10444 1.94093 1.90792 1.80407 1.95272 1.94969 1.90243 2.06921 2.12526 2.08751 2.09086 2.07318 2.11914 1.93361 1.92884 1.91396 1.89446 1.90064 1.89154 2.11024 2.06605 2.10677 2.12892 1.94958 2.20402 1.83367 1.89660 1.86347 1.99403 1.94664 1.92216 2.10060 2.08493 2.09758 2.08971 2.09418 2.09928 1.93508 1.91609 1.93420 1.89311 1.89249 1.89179 1.93774 1.91531 1.93152 1.88620 1.90282 1.88902 -2.84149 -0.77397 1.46915 -1.16585 2.95717 0.62147 -2.74614 0.13061 1.74507 -1.66137 -0.51622 2.36053 -2.08165 1.15834 1.65413 -0.51060 -2.53465 0.04185 -3.06265 -2.68370 1.45842 -0.61443 1.45346 -2.61450 -0.58020 -1.41155 0.80367 2.83798 -2.96517 1.11871 -0.93670 1.16442 -1.03489 -3.09030 -0.92561 -3.12492 1.10286 1.04208 3.13538 -1.04762 -3.05348 -0.96018 1.14001 -0.97972 1.11358 -3.06942 -1.20471 0.90777 2.99287 1.01104 3.12351 -1.07457 3.07619 -1.09452 0.99058 1.18826 -3.01185 -0.92703 -1.01112 1.07194 -3.12642 -3.07036 -0.98729 1.09753 -2.98949 0.20512 0.05287 -3.03571 3.02117 -0.11491 -0.02088 3.12622 -1.12114 0.97935 3.06357 1.01796 3.11845 -1.08052 -3.12688 -1.02639 1.05782 -0.04662 3.11158 3.04313 -0.08185 -2.67902 0.50160 0.51613 -2.58643 -0.01854 3.13638 3.11739 -0.01087 0.00832 -3.12728 3.13292 -0.00268 1.02771 3.11914 -1.07481 3.10459 -1.08716 1.00207 -0.98469 1.10675 -3.08721 -1.07842 3.12075 1.03714 -3.11936 1.07981 -1.00380 0.95713 -1.12689 3.07268 0.02488 -3.12273 -3.13014 0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.004582 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.690135e-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 1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 22 23 23 23 24 24 24 2 3 4 7 13 14 19 20 19 8 27 9 10 25 11 12 26 28 29 30 31 32 33 34 35 36 15 16 17 37 38 18 19 21 39 40 41 42 22 43 23 24 44 22 45 46 47 48 49 50 51 52 1.7874 1.7232 1.5871 1.7063 1.4044 1.4926 1.3891 1.5132 1.2647 1.4869 1.0373 1.5657 1.544 1.1093 1.5472 1.5458 1.1096 1.1039 1.1038 1.1052 1.1065 1.1066 1.1055 1.1066 1.1056 1.1059 1.4269 1.4142 1.5305 1.1081 1.1036 1.4223 1.4898 1.4098 1.0941 1.1025 1.1034 1.1071 1.4078 1.0936 1.5295 1.5351 1.1055 1.4162 1.0953 1.0946 1.1031 1.105 1.1041 1.103 1.1054 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 19 1 1 8 7 7 7 9 9 10 8 8 8 11 11 12 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 2 2 15 3 3 3 17 17 37 13 13 18 13 13 21 14 14 14 40 40 41 15 15 22 5 5 6 5 5 5 23 23 24 16 16 22 18 18 21 20 20 20 47 47 48 20 20 20 50 50 51 1 1 1 1 1 1 2 3 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 7 4 7 7 13 14 20 8 27 27 9 10 25 10 25 25 11 12 26 12 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 19 19 21 39 39 40 41 42 41 42 42 22 43 43 6 15 15 23 24 44 24 44 44 22 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 98.662 117.56 98.2612 110.3645 111.1521 118.6829 121.8767 120.9462 117.3824 123.1168 115.2385 119.8787 111.7974 108.121 107.1971 114.4933 106.6381 108.2974 111.2763 112.9789 105.1747 111.2682 107.6018 108.1651 110.1923 110.8939 111.1742 108.3296 108.0206 108.1261 111.7717 111.3492 110.4145 108.1149 107.4065 107.6023 111.5835 110.2843 111.4248 107.4575 108.3012 107.6192 119.4338 119.7468 120.5758 111.2085 109.3153 103.3645 111.8792 111.7115 109.0029 118.5578 121.7686 119.6045 119.7962 118.7849 121.4181 110.7857 110.5181 109.6592 108.5455 108.898 108.3784 120.9069 118.3774 120.7088 121.978 111.7019 126.2815 105.0607 108.668 106.7692 114.2498 111.5343 110.1317 120.3561 119.4578 120.1816 119.7319 119.9878 120.2795 110.8718 109.783 110.8223 108.4676 108.4313 108.3917 111.0236 109.7385 110.6687 108.0717 109.0239 108.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 20 20 19 19 19 1 1 1 27 27 27 7 7 7 10 10 10 25 25 25 7 7 7 9 9 9 25 25 25 8 8 8 12 12 12 26 26 26 8 8 8 11 11 11 26 26 26 2 2 16 16 2 2 15 15 3 3 3 37 37 37 38 38 38 13 13 19 19 13 13 18 18 13 13 39 39 15 15 43 43 5 5 5 24 24 24 44 44 44 5 5 5 23 23 23 44 44 44 16 16 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 2 2 2 3 3 3 7 7 7 7 7 7 13 13 14 14 14 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 13 13 13 14 14 14 8 27 8 27 8 27 15 16 17 37 38 6 15 23 24 44 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 19 18 19 21 39 21 39 40 41 42 40 41 42 40 41 42 22 43 22 43 5 6 5 6 22 45 22 45 21 46 21 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 18 46 18 -162.7979 -44.3363 84.1881 -66.8135 169.423 35.5895 -157.3692 7.4363 99.9596 -95.2349 -29.609 135.1965 -119.2642 66.3724 94.7959 -29.2304 -145.2011 2.3934 -175.4804 -153.76 83.5661 -35.1999 83.2289 -149.8518 -33.2955 -80.9033 46.016 162.5724 -169.8838 64.1051 -53.6614 66.7287 -59.2824 -177.0488 -53.0213 -179.0325 63.2011 59.7031 179.6408 -60.0288 -174.9564 -55.0187 65.3117 -56.1374 63.8002 -175.8693 -69.0299 52.0069 171.4741 57.9218 178.9586 -61.5742 176.2462 -62.7171 56.7501 68.0861 -172.5627 -53.1113 -57.9294 61.4218 -179.1268 -175.9141 -56.5629 62.8885 -171.2881 11.749 3.0276 -173.9353 173.1035 -6.5821 -1.1944 179.12 -64.256 56.0952 175.5137 58.3029 178.6541 -61.9274 -179.1778 -58.8266 60.5918 -2.6712 178.2793 174.3591 -4.6905 -153.4816 28.7558 29.5866 -148.176 -1.0631 179.7005 178.614 -0.6224 0.4782 -179.1781 179.5056 -0.1507 58.8871 178.7169 -61.5789 177.8838 -62.2864 57.4178 -56.4144 63.4154 -176.8804 -61.7887 178.8064 59.4242 -178.7255 61.8696 -57.5125 54.8399 -64.565 176.0528 1.4244 -178.9203 -179.3447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.15936099999976 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2574459 0.1743435 0.1650018 -18.73020 -13.99909 -10.04005 -9.97919 -9.97188 -9.95022 -9.93342 -9.92912 -9.92003 -9.91815 -9.91256 -9.91080 -9.89666 -9.89638 -9.89517 -9.87670 -9.87558 -9.87345 -9.87253 -6.47584 -4.69256 -4.69138 -4.69020 -1.03928 -1.01149 -0.96267 -0.95398 -0.92152 -0.82423 -0.79720 -0.74313 -0.72204 -0.70583 -0.69279 -0.68386 -0.65648 -0.64067 -0.61470 -0.61259 -0.59825 -0.57285 -0.56515 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0.34471 0.34887 0.35366 0.35472 0.36399 0.37185 0.37811 0.38471 0.39015 0.39813 0.39949 0.40247 0.40886 0.41717 0.42103 0.42358 0.43216 0.44194 0.45085 0.45286 0.45953 0.46464 0.47050 0.48066 0.48906 0.49067 0.50703 0.52374 0.53056 0.53440 0.54758 0.55937 0.56193 0.57700 0.58647 0.60399 0.61649 0.63162 0.64300 0.65308 0.67100 0.67955 0.68773 0.70182 0.72431 0.73882 0.75107 0.76379 0.79447 0.81393 0.82074 0.82868 0.84646 0.86575 0.86960 0.88165 0.88984 0.89302 0.90744 0.91812 0.92863 0.93674 0.94720 0.95531 0.96104 0.97016 0.98114 0.98909 0.99247 1.00475 1.00822 1.02656 1.03808 1.04736 1.06083 1.07290 1.07561 1.08023 1.08888 1.10172 1.10531 1.11195 1.11793 1.12676 1.13532 1.14876 1.15573 1.16744 1.18381 1.19683 1.20629 1.20904 1.22591 1.23552 1.26482 1.27492 1.27956 1.29933 1.33219 1.34934 1.36106 1.38260 1.39085 1.41667 1.47948 1.49237 1.62552 1.66312 1.72823 1.77852 1.85113 4.68858 4.71207 4.84721 6.34574 22.27506 22.47259 22.48555 22.49989 22.51307 22.57584 22.59550 22.61530 22.62366 22.62848 22.65189 22.65798 22.66988 22.67481 22.69327 22.69913 22.78732 31.52258 41.51271 41.51839 41.55740 41.57390 41.61073 166.72963 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 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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 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 1 -4.1668 0.1859 4.3535 6.0291 -152.9148 -137.5122 -158.4178 3.2632 5.1638 -3.0703 -3.2999 12.1027 -8.8028 3.2632 5.1638 -3.0703 -254.2749 98.8946 45.8338 -69.8355 14.9541 69.9645 -98.2404 38.9818 -16.8956 -8.8534 -5358.5389 -2756.5986 -2852.1881 194.8405 344.7068 104.4900 -74.7960 329.8707 -141.6178 -1401.8334 -1420.3775 -936.2011 -65.1411 54.8777 95.8232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.15936099999976 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2308758 0.1540930 0.1471194 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= 292 293 294 294 294 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 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 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= 20910 NPrTT= 103872 LenC2= 18184 LenP2D= 54257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1434.45248470516 -1434.39822746063 0.054257244525 -1434.91062410396 -0.512396643332 -1433.21891763693 1.691706467029 -1435.07882429997 -1.859906663039 -1435.20742650726 -0.128602207287 -1435.22135065286 -0.013924145602 -1435.22344652380 -0.002095870942 -1435.22387062113 -0.000424097323 -1435.22389883116 -0.000028210037 -1435.22402864170 -0.000129810534 -1435.22403178520 -0.000003143501 -1435.22403087612 0.000000909080 -1435.22403310437 -0.000002228252 -1435.22403321051 -0.000000106134 -1435.22403321493 -0.000000004421 -1435.22403321529 -0.000000000365 -1435.22403321530 -0.000000000003 -1435.22403321543 -0.000000000131 -1435.22403322 19 1.430337734895e+03 -8.474293605146e+03 3.054274743435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -1.63933387e+00 7.31503257e-02 1.71281096e+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 15 8 8 8 8 8 7 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 -0.053997648 -0.054855094 0.061045175 -0.015774482 -0.007518629 -0.011276632 0.006135319 -0.020989025 -0.021594439 0.087662899 0.077454231 -0.045106773 -0.010981782 0.012975253 -0.005798193 0.037441035 -0.051303609 0.016751868 0.000587478 0.007194027 0.010632827 0.007562317 -0.001435526 -0.002110015 0.001379734 0.004039086 -0.007296005 0.003479513 -0.002140105 0.000731609 0.001082682 0.003668237 -0.000726517 -0.004386829 -0.003989771 0.000822369 -0.010296512 0.015398996 0.005460319 0.002172665 -0.023409972 -0.013570823 0.002114217 0.004389948 -0.002876028 0.007246272 -0.006260745 -0.007456170 -0.013640068 0.003166062 0.005269841 -0.009169636 -0.001224967 0.009056982 -0.025140740 0.038776446 -0.014368375 -0.003706708 -0.001189170 -0.002862725 0.002127125 0.013016044 -0.001813367 -0.001106145 0.010918833 -0.000366559 -0.007877985 -0.002698416 -0.002605755 0.006477113 -0.003088132 0.008603852 -0.012130343 -0.003945371 0.004321624 0.003888790 -0.005119129 0.002496302 0.006847737 0.001862654 -0.012813333 0.001798558 -0.002361997 -0.003481061 0.004697323 0.002310171 0.003796506 -0.005234286 -0.001095942 0.003145184 0.002810083 -0.003252397 0.005393773 0.004068829 0.001058918 -0.004982370 -0.002692044 0.005603966 0.002490122 0.004074090 -0.002183129 0.005424938 -0.002546844 0.006487359 0.001394895 -0.002489819 -0.000722834 0.000268205 -0.000646179 0.000016944 0.000583375 -0.003770746 -0.001887014 0.007544083 -0.001836053 -0.001617616 0.000767376 0.002008376 -0.001143612 -0.000884789 0.001683789 -0.001471921 -0.002271217 -0.000946347 -0.008268285 0.000095330 -0.000303446 0.000119465 0.000535787 -0.002666660 0.002657103 0.003576627 0.001029491 0.001745721 -0.001362607 -0.001655641 0.004065762 0.001232729 0.000858734 -0.002040126 -0.003294628 -0.002829519 -0.004662337 0.003259083 0.001115679 0.003793032 0.003163683 0.002599225 -0.001482335 0.000117278 -0.003799604 -0.004397061 0.002219077 -0.003323009 0.005036013 -0.001282438 0.087662899 0.015499181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.26655450328 -1435.26656007324 -0.000005569962 -1435.26655952571 0.000000547533 -1435.26656013161 -0.000000605894 -1435.26656013692 -0.000000005314 -1435.26656013792 -0.000000001005 -1435.26656013806 -0.000000000136 -1435.26656013802 0.000000000037 -1435.26656014 8 1.428717933473e+03 -8.263015695071e+03 2.949891151382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.499834 -18.813914 -18.793147 -18.779194 -18.773498 -18.735661 -13.999070 -10.045179 -9.984358 -9.973929 -9.949127 -9.937832 -9.937590 -9.924786 -9.924020 -9.918255 -9.915735 -9.901556 -9.901255 -9.893040 -9.885172 -9.881174 -9.876453 -9.874816 -6.468717 -4.685896 -4.684657 -4.683997 -1.017310 -0.970431 -0.938110 -0.929522 -0.874745 -0.820262 -0.791264 -0.738352 -0.717087 -0.703139 -0.686393 -0.678805 -0.656857 -0.638748 -0.608900 -0.606822 -0.588897 -0.569404 -0.565467 -0.549408 -0.526157 -0.510442 -0.492922 -0.489097 -0.473779 -0.455547 -0.439117 -0.435832 -0.425545 -0.421691 -0.416589 -0.413230 -0.408130 -0.397310 -0.396629 -0.386318 -0.381679 -0.372809 -0.368808 -0.363869 -0.355636 -0.352045 -0.349118 -0.345103 -0.343296 -0.338999 -0.336014 -0.329857 -0.329071 -0.324780 -0.323722 -0.321508 -0.314358 -0.308968 -0.299817 -0.292665 -0.282619 -0.281197 -0.276115 -0.271697 -0.267276 -0.251301 -0.245497 -0.239328 -0.235861 -0.230634 -0.222021 -0.201969 -0.092432 -0.054448 -0.029293 -0.014723 0.010502 0.045739 0.053795 0.064359 0.073753 0.082330 0.085372 0.096101 0.102827 0.103950 0.107506 0.109133 0.113410 0.117303 0.120778 0.123854 0.128464 0.131697 0.135246 0.137553 0.143083 0.144467 0.148845 0.156019 0.159107 0.161338 0.165543 0.167094 0.168449 0.173374 0.175505 0.177426 0.180320 0.181958 0.183362 0.187180 0.196925 0.201382 0.203422 0.208533 0.212880 0.214277 0.217503 0.228454 0.236122 0.239523 0.250043 0.255974 0.258593 0.261583 0.262816 0.267310 0.273003 0.274438 0.276763 0.283545 0.284805 0.296418 0.300422 0.304197 0.309296 0.315152 0.318432 0.324282 0.329704 0.335191 0.336643 0.341000 0.345346 0.355248 0.358849 0.361657 0.368746 0.372015 0.378320 0.379952 0.389831 0.394658 0.398004 0.401405 0.407521 0.413465 0.416260 0.427177 0.434076 0.447238 0.452627 0.459663 0.468345 0.472089 0.477954 0.483102 0.494894 0.501077 0.507905 0.517838 0.524960 0.544260 0.552550 0.569442 0.575216 0.602112 0.607906 0.614777 0.638781 0.649738 0.662174 0.682549 0.701647 0.710707 0.718667 0.733921 0.758005 0.769506 0.790084 0.797446 0.816391 0.825782 0.837387 0.850801 0.859478 0.870878 0.883417 0.899598 0.907858 0.912859 0.924662 0.939120 0.947335 0.953434 0.960833 0.965053 0.983005 0.987797 0.991713 0.999495 1.009388 1.023914 1.039862 1.045695 1.053938 1.057528 1.068915 1.071677 1.082677 1.089000 1.091019 1.107659 1.109038 1.121973 1.128012 1.135001 1.136789 1.141850 1.159353 1.161623 1.191059 1.205085 1.217258 1.223192 1.240027 1.249535 1.273730 1.284530 1.306728 1.317356 1.334887 1.357280 1.428688 1.445360 1.468513 1.594106 1.632944 1.702208 1.768745 1.797104 4.694511 4.717606 4.771026 6.297147 22.258705 22.470472 22.482697 22.492931 22.496449 22.564607 22.573130 22.602550 22.614020 22.619558 22.632184 22.648576 22.655251 22.659529 22.676891 22.687707 22.764401 31.518705 41.485199 41.502126 41.522357 41.554861 41.576328 166.662282 106.133469 29.115379 29.116328 29.117464 29.116802 29.118592 22.046235 15.956521 15.956439 15.960766 15.960087 15.952843 15.960994 15.954500 15.955911 15.955678 15.953991 15.956204 15.956185 15.959329 15.956353 15.956804 15.957126 15.956942 15.609791 14.675402 14.676278 14.675185 2.471601 2.490849 2.789985 2.632983 2.745077 1.956087 1.581365 1.537688 1.492226 1.643241 1.705725 1.617615 1.481566 1.368835 1.654645 1.447954 1.751856 1.447797 1.530041 1.676867 1.699316 1.566794 1.376401 1.427458 1.671779 1.636499 1.590874 1.441935 1.353194 1.371748 1.215283 1.305663 1.195904 1.492839 1.332095 1.167699 1.252397 1.627531 1.400996 1.290146 1.104711 1.207088 1.449842 1.382549 1.666477 1.077221 1.207193 1.422461 1.367540 1.203248 1.319786 1.325343 1.207461 1.640627 1.802764 1.341570 1.641835 1.615343 1.784224 1.342233 2.288114 2.222726 1.543708 2.210476 2.102344 2.228212 1.656723 1.888995 1.921836 2.041986 2.897342 1.905172 2.573874 2.370677 2.246442 1.938045 1.490008 1.551989 1.444961 1.069096 1.258768 1.269874 1.324754 1.224814 1.219153 1.880693 1.168859 1.157546 1.143565 1.190777 1.078686 1.393221 1.311232 1.309804 1.077273 1.249517 1.601384 1.326504 1.005735 1.265995 1.035541 1.140566 1.496987 1.211415 1.368494 1.303487 1.282794 1.232873 1.329954 1.300172 1.363655 1.528096 1.419620 1.276661 1.406115 1.606973 1.533224 1.400900 1.428167 1.456918 1.368536 1.484653 1.626636 1.388625 1.516600 1.548182 1.566307 1.480127 1.406839 1.561552 1.594744 1.381871 1.688131 1.514682 1.187540 1.687130 1.765837 1.609659 1.641439 1.728605 1.714002 1.552026 1.810327 1.724540 2.048146 1.701431 1.848097 1.975863 2.104328 2.182849 2.086144 1.915661 2.267773 2.213155 2.169124 2.445295 2.285758 2.486527 2.346014 2.348773 2.159446 2.364686 2.130897 1.981058 1.922828 2.484723 1.898004 1.862011 2.074259 2.089786 2.007320 2.062117 2.241076 2.118149 3.300716 2.240793 2.342984 2.259256 2.408767 2.421167 2.416491 2.602136 2.397654 2.512058 2.619161 2.638547 2.550813 2.649656 2.691025 2.688237 2.798565 2.752837 2.762153 2.844458 2.795400 2.939449 2.876446 2.903031 2.924528 3.050024 2.954842 3.029220 2.973299 2.867462 2.928333 2.995591 2.933417 2.961677 2.805587 2.910687 2.858601 2.698246 2.687084 2.993474 2.723264 2.741344 2.725920 2.661655 2.658617 2.769769 2.703941 2.662768 2.707884 2.777921 2.794466 2.789620 2.680124 2.882406 2.827996 2.722238 2.733173 2.780334 2.972568 2.835700 2.987528 2.854521 2.744042 2.779614 2.837046 2.878470 3.630165 3.134879 2.998908 5.000635 5.027197 5.066624 5.317195 5.407535 11.504369 11.450079 11.512728 25.476922 57.409235 57.413611 57.416841 57.406114 57.407779 57.404012 57.401190 57.401318 57.374714 57.396882 57.381465 57.391400 57.391594 57.392187 57.397434 57.379925 57.382226 80.071526 105.848407 105.849828 105.846867 105.841076 105.839843 431.503873 1.428717933473D+03 PT19916.700S 2017-10-18T07:55:31.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74218 1.22740 0.95309 1.02735 1.01740 0.17656 1.83057 1.83245 1.83199 0.16553 0.16443 0.16490 0.56437 0.59489 0.59375 0.23566 0.21048 0.28390 1.13225 0.85943 0.92707 0.94470 1.10754 1.07909 1.28934 0.40378 0.28323 0.49634 1.13228 0.85945 0.92937 0.94568 1.26049 1.01829 1.18577 0.47020 0.24531 0.43512 1.13250 0.85916 0.95423 1.00284 1.11659 1.11897 1.17307 0.39712 0.40997 0.43805 1.13236 0.85928 0.94744 0.90415 1.05928 1.18333 1.19475 0.20267 0.38303 0.40143 1.13238 0.85926 0.95946 0.87021 1.23797 1.09491 1.09602 0.39619 0.25856 0.38148 1.15926 0.83108 0.80424 0.86386 1.00457 1.15734 0.91860 0.30738 0.48118 0.23124 1.17443 0.81411 0.73018 0.58476 0.83501 0.85874 0.86635 0.06755 0.03653 0.06071 1.17435 0.81411 0.72627 0.54566 0.86540 0.86128 0.88355 0.02831 0.04942 0.06140 1.17421 0.81426 0.72536 0.69286 0.91957 0.90280 0.90282 0.22605 0.20735 0.18330 1.17422 0.81429 0.72548 0.69355 0.89493 0.90879 0.91817 0.17623 0.20321 0.22472 1.17420 0.81426 0.72229 0.70811 0.90871 0.92409 0.89654 0.18536 0.24702 0.18622 1.17438 0.81377 0.77115 0.31420 0.86814 0.80386 0.88314 0.12449 0.00414 0.04480 1.17442 0.81419 0.75129 0.58806 0.87749 0.75659 0.94991 0.07238 0.09389 0.18466 1.17424 0.81380 0.75080 0.44491 0.87493 0.91096 0.86466 0.09389 -0.09070 0.02549 1.17434 0.81402 0.75418 0.52885 0.86275 0.91264 0.86358 0.19236 -0.01439 0.21323 1.17418 0.81433 0.72533 0.68585 0.85949 0.93505 0.94639 0.10866 0.20102 0.24466 1.17438 0.81395 0.75558 0.54937 0.84764 0.91461 0.85784 0.18749 0.01538 0.22042 1.17450 0.81375 0.80470 0.22179 0.81218 0.88376 0.79831 0.03656 0.11406 0.12100 1.17449 0.81407 0.75352 0.52232 0.85867 0.83290 0.84470 0.00988 0.10163 0.03773 1.17441 0.81409 0.75873 0.52343 0.83328 0.93983 0.83944 0.11607 0.07705 0.12636 1.17436 0.81414 0.75301 0.52060 0.84356 0.94190 0.84543 0.12505 0.13098 0.09603 1.17420 0.81429 0.72746 0.68640 0.86798 0.93156 0.93257 0.12458 0.21703 0.22517 1.17420 0.81432 0.72755 0.67719 0.93922 0.93070 0.86594 0.23390 0.22247 0.12010 0.50598 0.24039 0.51238 0.26104 0.46785 0.16134 0.51216 0.25184 0.51521 0.26674 0.51584 0.26244 0.51568 0.27592 0.51456 0.25791 0.51448 0.26888 0.51603 0.26109 0.51471 0.26841 0.51445 0.24419 0.51221 0.26065 0.51231 0.26672 0.50548 0.20499 0.50887 0.22467 0.50519 0.24379 0.51260 0.27345 0.51394 0.22630 0.51071 0.26053 0.51660 0.24575 0.51824 0.24560 0.51067 0.25049 0.51183 0.27661 0.51051 0.26351 0.51062 0.23698 0.51118 0.26466 0.51041 0.26404 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 P O O O O O N 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 1.383082 -0.522767 -0.481956 -0.602503 -0.267734 -0.286443 -0.758739 -0.028357 -0.009754 -0.748584 -0.733592 -0.766793 0.197926 -0.262891 0.137026 -0.301565 -0.694961 -0.336659 0.219392 0.050108 -0.202700 -0.245064 -0.701254 -0.705576 0.253634 0.226588 0.370804 0.235999 0.218048 0.221712 0.208400 0.227536 0.216643 0.222877 0.216875 0.241363 0.227144 0.220971 0.289533 0.266457 0.251013 0.213944 0.259756 0.228762 0.237645 0.236165 0.238843 0.211558 0.225982 0.252400 0.224158 0.225549 0.00000 -18.73566 -13.99907 -10.04518 -9.98436 -9.97393 -9.94913 -9.93783 -9.93759 -9.92479 -9.92402 -9.91825 -9.91573 -9.90156 -9.90125 -9.89304 -9.88517 -9.88117 -9.87645 -9.87482 -6.46872 -4.68590 -4.68466 -4.68400 -1.01731 -0.97043 -0.93811 -0.92952 -0.87475 -0.82026 -0.79126 -0.73835 -0.71709 -0.70314 -0.68639 -0.67880 -0.65686 -0.63875 -0.60890 -0.60682 -0.58890 -0.56940 -0.56547 -0.54941 -0.52616 -0.51044 -0.49292 -0.48910 -0.47378 -0.45555 -0.43912 -0.43583 -0.42554 -0.42169 -0.41659 -0.41323 -0.40813 -0.39731 -0.39663 -0.38632 -0.38168 -0.37281 -0.36881 -0.36387 -0.35564 -0.35205 -0.34912 -0.34510 -0.34330 -0.33900 -0.33601 -0.32986 -0.32907 -0.32478 -0.32372 -0.32151 -0.31436 -0.30897 -0.29982 -0.29266 -0.28262 -0.28120 -0.27612 -0.27170 -0.26728 -0.25130 -0.24550 -0.23933 -0.23586 -0.23063 -0.22202 -0.20197 -0.09243 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0.87088 0.88342 0.89960 0.90786 0.91286 0.92466 0.93912 0.94734 0.95343 0.96083 0.96505 0.98300 0.98780 0.99171 0.99950 1.00939 1.02391 1.03986 1.04569 1.05394 1.05753 1.06892 1.07168 1.08268 1.08900 1.09102 1.10766 1.10904 1.12197 1.12801 1.13500 1.13679 1.14185 1.15935 1.16162 1.19106 1.20509 1.21726 1.22319 1.24003 1.24954 1.27373 1.28453 1.30673 1.31736 1.33489 1.35728 1.42869 1.44536 1.46851 1.59411 1.63294 1.70221 1.76874 1.79710 4.69451 4.71761 4.77103 6.29715 22.25871 22.47047 22.48270 22.49293 22.49645 22.56461 22.57313 22.60255 22.61402 22.61956 22.63218 22.64858 22.65525 22.65953 22.67689 22.68771 22.76440 31.51871 41.48520 41.50213 41.52236 41.55486 41.57633 166.66228 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.49983 -18.81391 -18.79315 -18.77919 -18.77350 -18.73566 -13.99907 -10.04518 -9.98436 -9.97393 -9.94913 -9.93783 -9.93759 -9.92479 -9.92402 -9.91825 -9.91573 -9.90156 -9.90125 -9.89304 -9.88517 -9.88117 -9.87645 -9.87482 -6.46872 -4.68590 -4.68466 -4.68400 -1.01731 -0.97043 -0.93811 -0.92952 -0.87475 -0.82026 -0.79126 -0.73835 -0.71709 -0.70314 -0.68639 -0.67880 -0.65686 -0.63875 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0.50858 0.26095 0.50716 0.29270 0.51244 0.22318 0.51286 0.25246 0.51451 0.24894 0.51495 0.25023 0.50883 0.25419 0.50762 0.28225 0.50842 0.26854 0.50903 0.24283 0.50749 0.27503 0.50802 0.27064 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 P O O O O O N 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 1.350424 -0.542611 -0.472268 -0.592876 -0.283951 -0.305000 -0.857820 0.008589 -0.000818 -0.742688 -0.720435 -0.739298 0.251536 -0.244068 0.113786 -0.320387 -0.645873 -0.321427 0.226813 0.038709 -0.199524 -0.240386 -0.681802 -0.680646 0.225380 0.242574 0.434128 0.225771 0.225467 0.223078 0.203510 0.218403 0.217050 0.207832 0.215670 0.227908 0.218417 0.223058 0.279497 0.256087 0.230474 0.200143 0.264389 0.234688 0.236556 0.234829 0.236980 0.210132 0.223041 0.248140 0.217476 0.221342 0.00000 -1.84098932e+00 -2.96578910e-01 1.69167785e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6793 -0.7538 4.2998 6.3994 -153.4726 -135.2008 -154.4095 -2.8738 5.1116 -3.6503 -5.7783 12.4935 -6.7152 -2.8738 5.1116 -3.6503 -239.8161 62.3918 38.6470 -65.8481 -5.0581 83.1213 -93.2375 21.0031 -28.1805 4.8859 -6100.8417 -2736.3804 -3407.9940 280.7108 219.7939 178.4216 -11.8200 187.0482 -48.0735 -1463.7171 -1635.5275 -996.6944 -19.8327 37.8736 131.8569 0 -1435.2665601 7.463E-9 8.997E-6 -4.2960349,9.2886184,-4.9925835,-2.1366092,3.8003539,-2.7139076 C01 [X(C17H28N1O5P1)] -1.8409893 -0.2965789 1.6916778 @ -0.000034442 -0.000028314 0.000013714 -0.000009648 -0.000019431 -0.000007634 -0.000000406 -0.000010583 0.000003083 0.000033439 0.000026809 -0.000017859 0.000007942 -0.000000934 -0.000000520 -0.000000937 -0.000008588 0.000001665 -0.000000331 0.000025249 0.000003424 0.000009705 -0.000012975 -0.000004352 0.000000191 -0.000001552 0.000000090 0.000007210 -0.000000234 -0.000009243 -0.000001075 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-0.000010021 -0.000007712 0.000006046 -0.000013783 0.000000764 0.000006248 0.000004169 -0.000005966 0.000009080 -0.000008130 -0.000001977 0.000005461 -0.000013221 -0.000010278 0.000006068 -0.000007762 0.000004016 -0.000000313 0.000010115 -0.000000857 -0.000000339 -0.000000381 0.000001302 0.000005924 0.000008596 -0.000000330 0.000004588 0.000010531 -0.000001548 0.000002368 -0.000000891 -0.000000981 -0.000000371 0.000000246 0.000001171 0.000004247 0.000006064 0.000004986 -0.000003994 0.000003693 0.000004293 -0.000004979 0.000003837 0.000001415 -0.000001903 0.000003515 329.15936099999976 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000190642 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H28NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.15936099999976 0 1 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11618.inp" -scrdir="/scratch/" chk=000190642-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 000190642 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000077 0.093522 0.023921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.006072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2449.1399652379 304 700 304 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 C17H28NO5P 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 0 329.15936099999976 AuxInfo=1/0/N:17,11,12,23,24,10,14,22,21,18,16,9,20,8,15,13,19,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s9;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s5;s16;s18s21;s20;s20;s8;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2308758 0.1540929 0.1471194 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= 20910 NPrTT= 103872 LenC2= 18184 LenP2D= 54257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1434.48820450996 -1434.16882821605 0.319376293911 -1434.73695179631 -0.568123580258 -1433.13357737455 1.603374421757 -1435.17046332652 -2.036885951963 -1435.20652412310 -0.036060796584 -1435.25988554501 -0.053361421906 -1435.26520713395 -0.005321588940 -1435.26623122695 -0.001024093007 -1435.26641456474 -0.000183337789 -1435.26642434909 -0.000009784349 -1435.26648462784 -0.000060278751 -1435.26648044710 0.000004180747 -1435.26648754489 -0.000007097791 -1435.26648938728 -0.000001842388 -1435.26648976358 -0.000000376308 -1435.26648977523 -0.000000011646 -1435.26648977624 -0.000000001008 -1435.26648977645 -0.000000000209 -1435.26648977642 0.000000000029 -1435.26648978 20 1.428718145330e+03 -8.263015493343e+03 2.949890892999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 939523268 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= 770000000 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= 2.00D-14 1.00D-09 XBig12= 3.57D+02 7.88D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.37D+02 2.30D+00. 156 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 3.80D-01 5.50D-02. 156 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.15D-04 8.38D-04. 84 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.15D-08 9.19D-06. 6 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 9.57D-13 1.21D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 8.21D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.330 -11.292 217.079 9.204 24.291 240.820 428.854 -45.648 359.560 24.290 72.826 427.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9297.200S 2017-10-18T08:34:36.000+02:00 -76.49984 -18.81393 -18.79314 -18.77920 -18.77352 -18.73566 -13.99907 -10.04519 -9.98435 -9.97393 -9.94912 -9.93782 -9.93759 -9.92479 -9.92401 -9.91825 -9.91573 -9.90156 -9.90126 -9.89304 -9.88517 -9.88116 -9.87645 -9.87483 -6.46872 -4.68590 -4.68466 -4.68400 -1.01732 -0.97043 -0.93812 -0.92952 -0.87474 -0.82026 -0.79126 -0.73835 -0.71709 -0.70314 -0.68639 -0.67880 -0.65685 -0.63875 -0.60890 -0.60683 -0.58889 -0.56940 -0.56547 -0.54941 -0.52616 -0.51044 -0.49292 -0.48909 -0.47378 -0.45555 -0.43912 -0.43583 -0.42554 -0.42169 -0.41658 -0.41323 -0.40813 -0.39731 -0.39663 -0.38632 -0.38168 -0.37281 -0.36880 -0.36387 -0.35564 -0.35205 -0.34912 -0.34510 -0.34330 -0.33900 -0.33601 -0.32986 -0.32907 -0.32478 -0.32372 -0.32150 -0.31436 -0.30897 -0.29982 -0.29267 -0.28262 -0.28120 -0.27611 -0.27170 -0.26729 -0.25130 -0.24550 -0.23933 -0.23587 -0.23063 -0.22202 -0.20196 -0.09244 -0.05445 -0.02930 -0.01474 0.01048 0.04573 0.05380 0.06438 0.07374 0.08232 0.08537 0.09609 0.10282 0.10395 0.10750 0.10914 0.11340 0.11729 0.12079 0.12386 0.12845 0.13170 0.13525 0.13755 0.14309 0.14446 0.14884 0.15603 0.15911 0.16134 0.16555 0.16710 0.16846 0.17338 0.17551 0.17742 0.18032 0.18196 0.18336 0.18718 0.19693 0.20138 0.20342 0.20853 0.21288 0.21428 0.21749 0.22845 0.23613 0.23952 0.25006 0.25594 0.25861 0.26158 0.26282 0.26731 0.27305 0.27442 0.27678 0.28357 0.28481 0.29641 0.30042 0.30417 0.30932 0.31521 0.31843 0.32429 0.32970 0.33519 0.33666 0.34102 0.34535 0.35527 0.35886 0.36163 0.36874 0.37200 0.37831 0.37994 0.38982 0.39467 0.39799 0.40147 0.40749 0.41346 0.41622 0.42717 0.43409 0.44720 0.45262 0.45963 0.46832 0.47210 0.47791 0.48309 0.49489 0.50106 0.50790 0.51782 0.52488 0.54421 0.55254 0.56945 0.57523 0.60212 0.60790 0.61477 0.63877 0.64972 0.66214 0.68256 0.70165 0.71074 0.71868 0.73392 0.75799 0.76950 0.79005 0.79743 0.81640 0.82580 0.83736 0.85080 0.85945 0.87086 0.88343 0.89958 0.90785 0.91283 0.92467 0.93913 0.94731 0.95344 0.96083 0.96506 0.98303 0.98780 0.99172 0.99951 1.00939 1.02394 1.03987 1.04569 1.05394 1.05754 1.06894 1.07167 1.08269 1.08901 1.09102 1.10767 1.10905 1.12196 1.12802 1.13500 1.13679 1.14186 1.15934 1.16165 1.19107 1.20508 1.21725 1.22319 1.24004 1.24954 1.27373 1.28453 1.30673 1.31736 1.33490 1.35727 1.42866 1.44535 1.46851 1.59404 1.63294 1.70218 1.76874 1.79709 4.69451 4.71758 4.77102 6.29714 22.25871 22.47047 22.48270 22.49293 22.49646 22.56461 22.57313 22.60255 22.61402 22.61956 22.63219 22.64857 22.65525 22.65953 22.67690 22.68771 22.76441 31.51871 41.48519 41.50212 41.52236 41.55485 41.57632 166.66228 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 P O O O O O N 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 1.350371 -0.542583 -0.472257 -0.592794 -0.283913 -0.305000 -0.857883 0.008416 -0.000696 -0.742515 -0.720385 -0.739338 0.251123 -0.243901 0.114013 -0.320300 -0.645876 -0.321598 0.226818 0.038715 -0.199562 -0.240387 -0.681795 -0.680538 0.225410 0.242534 0.434172 0.225745 0.225406 0.223063 0.203477 0.218379 0.217040 0.207851 0.215679 0.227899 0.218397 0.223046 0.279567 0.256078 0.230439 0.200115 0.264449 0.234678 0.236592 0.234832 0.236982 0.210129 0.223044 0.248116 0.217447 0.221300 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 P O O O O O N C C C C C C C C C C C C C C C C C 1.350371 -0.542583 -0.472257 -0.592794 -0.283913 -0.305000 -0.423710 0.233826 0.241838 -0.068303 -0.081489 -0.087909 0.251123 0.197542 0.114013 -0.040733 0.040756 -0.057149 0.226818 0.273393 0.037030 -0.005555 -0.011640 0.006325 0.00000 -2.01833577e+00 1.45629812e+00 3.82448508e-01 2.51330178e+02 -1.12920729e+01 2.17079431e+02 9.20401260e+00 2.42906121e+01 2.40819644e+02 -6.7900 0.0003 0.0004 0.0007 2.8339 7.3429 12.5921 21.8469 24.6066 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 12.2633 21.4202 24.3788 34.2164 41.1214 46.6494 58.1329 61.4419 73.9359 81.3487 96.8605 107.1418 114.1388 140.4311 159.8278 170.4621 182.2758 185.7123 201.3946 212.1723 220.4409 224.2758 230.3119 251.7609 262.1865 268.4579 276.4145 282.2993 304.4465 319.8243 358.3482 367.0752 377.8090 387.3094 399.0355 405.9705 429.7481 442.4769 458.6577 485.6773 508.5359 525.5779 550.2046 562.1559 610.5516 637.1258 656.8731 683.9965 737.9812 759.4190 770.2098 772.5381 785.7246 795.0842 805.7925 833.1556 849.7994 872.5078 881.8407 901.5631 903.2676 921.0647 927.8933 942.1109 954.5415 957.7207 964.1058 992.7682 1012.7601 1018.4845 1031.0905 1035.0425 1048.1820 1073.3713 1095.0624 1099.3826 1123.8005 1127.8764 1142.0191 1146.9456 1155.7464 1157.1811 1174.7997 1182.4802 1202.8044 1205.0108 1242.8939 1267.9264 1272.4566 1292.8056 1308.8330 1325.7261 1335.6353 1341.7088 1347.5290 1358.0021 1376.8116 1379.3658 1381.7282 1383.4248 1389.7437 1397.2073 1398.9006 1425.8822 1448.7599 1456.4608 1456.5612 1463.9169 1465.4684 1469.3946 1470.5079 1472.0530 1472.2074 1474.4468 1484.3927 1487.0920 1487.8337 1488.7916 1490.4395 1568.3551 1586.2057 1607.8694 2969.8794 2973.4606 2979.5661 2986.5729 2987.7828 2989.0649 2989.9039 2991.7566 2994.8547 3032.7753 3061.5195 3066.7797 3067.8830 3070.1627 3072.0837 3084.5727 3084.7948 3085.6720 3092.3654 3095.0109 3099.2069 3104.3336 3112.9796 3139.2823 3156.4321 3172.9490 3180.2038 3299.5738 4.2874 3.6050 2.8884 2.8149 3.5024 3.1443 3.2336 4.1203 2.9771 4.6651 5.6543 4.7673 4.5049 3.1743 3.6963 4.5950 4.8592 1.0302 1.0390 3.5995 1.2766 1.2166 1.1902 1.2201 3.8346 2.6981 3.3892 3.1781 4.9346 3.9805 3.1584 4.6616 2.6547 4.0884 4.4216 4.2615 3.6472 4.4617 3.1267 4.7425 4.4750 4.5262 2.5764 4.5844 6.9855 6.3329 6.6197 5.1073 1.7123 4.0646 1.8269 2.1321 2.4805 5.4385 1.1368 1.8948 6.1974 2.8881 1.4711 2.7575 2.1777 1.2018 1.2134 1.3623 2.1735 1.3392 1.3873 1.3383 3.0075 1.5912 2.4248 2.9697 3.4267 7.1574 2.1404 1.7197 2.3488 1.9560 2.4048 1.5409 2.0608 2.0604 1.0726 1.9544 2.3785 2.6582 3.0226 1.1223 1.4666 1.4864 1.1691 1.5361 1.3650 1.3306 1.2236 1.3523 1.2218 8.8195 1.2821 1.2525 1.2293 1.2144 1.2299 2.2084 1.1817 1.0495 1.0532 1.0491 1.0533 1.0656 1.7144 1.1413 1.0754 1.1674 1.0516 1.0511 1.0562 1.0557 1.0549 7.1849 7.9585 6.8170 1.0355 1.0412 1.0773 1.0471 1.0723 1.0462 1.0356 1.0545 1.0360 1.0866 1.0997 1.0993 1.1025 1.0987 1.0984 1.0992 1.0968 1.0992 1.0994 1.0988 1.1009 1.1004 1.1023 1.0865 1.0914 1.0947 1.0995 1.0808 0.0004 0.0010 0.0010 0.0019 0.0035 0.0040 0.0064 0.0092 0.0096 0.0182 0.0313 0.0322 0.0346 0.0369 0.0556 0.0787 0.0951 0.0209 0.0248 0.0955 0.0366 0.0361 0.0372 0.0456 0.1553 0.1146 0.1526 0.1492 0.2695 0.2399 0.2390 0.3701 0.2233 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5.8177 4.6509 5.2533 9.3356 14.1647 0.2395 3.7338 3.2625 11.1582 9.1712 11.4260 15.4792 13.0357 2.5060 56.3610 10.5278 3.2241 1.7763 3.6859 47.8252 104.4936 61.3711 21.9723 26.5741 21.8883 35.3465 73.8342 20.4399 51.7278 16.6915 42.1825 112.7196 148.6466 3.3513 21.3761 44.2246 7.4416 2.5779 0.1556 76.9653 3.6228 4.5819 1.3916 128.3597 6.5374 46.1280 78.6476 260.4982 93.7772 11.8257 96.5938 84.7695 64.4213 22.1241 6.9186 3.0531 12.5411 7.9997 39.1596 48.1931 57.5349 369.4072 0.2820 17.5763 1.9024 1.3249 12.5489 3.4934 2.9920 7.5125 0.8884 14.2482 7.2009 30.3496 19.9863 27.5237 26.7055 18.5595 19.7627 119.3774 8.4302 2.2974 6.0889 3.5157 7.4429 68.3607 62.8263 10.5797 4.9569 2.7498 8.4682 6.7317 26.4545 10.8634 55.1746 120.1545 174.6115 38.8470 23.2662 9.9981 21.3201 19.7526 10.8692 15.0989 38.4660 23.3058 4.7265 16.9735 20.3483 13.9450 54.7411 62.0869 30.8617 31.9584 8.4683 34.4347 48.1925 14.7290 34.6227 31.0837 3.5998 15.3996 3.5921 10.8544 424.9959 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 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