Gaussian 09 GINC-KIMIK2031 CBGUSER 000177655 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2861.inp" -scrdir="/scratch/" chk=000177655.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177655 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 20 17 54 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 19 48 20 49 50 51 52 53 1.3579 0.981 1.2217 1.5309 1.5324 1.0969 1.097 1.5329 1.0968 1.0969 1.5309 1.0969 1.0969 1.533 1.0975 1.0976 1.5323 1.0967 1.097 1.5306 1.0967 1.0968 1.5324 1.0975 1.0975 1.5337 1.0965 1.097 1.5326 1.097 1.0967 1.5331 1.098 1.0974 1.5293 1.0971 1.0973 1.5016 1.0971 1.0966 1.5095 1.0959 1.0961 1.341 1.0873 1.5001 1.087 1.5207 1.0959 1.0966 1.0954 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 18 1 1 2 16 16 19 18 18 18 20 20 49 19 19 19 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 54 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 47 2 15 15 19 48 48 20 49 50 49 50 50 51 52 53 52 53 53 111.8805 113.1996 109.217 109.1203 109.1818 109.1115 106.811 113.2828 109.298 109.2336 109.0592 108.9598 106.8025 113.0655 109.1648 109.1608 109.1342 109.2839 106.8413 115.5907 108.7671 108.4736 108.5807 108.6794 106.3653 113.283 109.4623 109.0786 109.0287 108.9863 106.7961 113.2586 109.037 108.9832 109.4202 109.1247 106.814 115.7988 108.4562 108.7341 108.7871 108.3526 106.3077 113.3588 108.7626 109.0727 109.5977 108.9998 106.8427 113.3744 108.7353 109.1869 109.1575 109.3706 106.805 115.785 108.6163 108.8765 108.919 108.0112 106.2192 112.3451 109.4911 109.4051 109.665 109.2755 106.4862 113.4662 108.8432 108.8289 110.5506 108.3722 106.5344 113.1378 109.6145 109.2555 107.8731 108.0643 108.7987 123.8759 116.7731 119.3441 123.6941 110.0912 126.1992 123.6972 119.5836 116.7085 111.3865 109.0542 110.3449 110.0334 109.3302 106.5752 111.3319 111.1788 110.1627 108.1277 107.9458 107.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 54 54 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 43 43 44 44 13 13 45 45 46 46 14 14 47 47 16 16 16 48 48 48 18 18 18 49 49 49 50 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 15 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 18 47 18 47 1 2 1 2 1 2 19 48 19 48 20 49 50 20 49 50 51 52 53 51 52 53 51 52 53 -0.5053 -179.1562 179.4637 -58.7108 57.8122 -58.6684 63.1571 179.6801 57.7554 179.5809 -63.896 -179.0679 -57.389 59.0646 59.0445 -179.2765 -62.823 -57.3547 64.3243 -179.2222 -179.1443 -56.7416 58.5526 58.8967 -178.7006 -63.4064 -57.3395 65.0632 -179.6426 179.671 57.7653 -58.7548 57.9748 -63.9308 179.549 -58.5307 179.5637 63.0435 -177.4839 60.4329 -55.8177 60.0143 -62.0689 -178.3195 -55.2904 -177.3736 66.3758 176.2834 -61.1396 54.0598 -61.5689 61.008 176.2074 54.6575 177.2344 -67.5662 179.6657 57.4862 -58.6962 -58.4652 179.3552 63.1728 58.0789 -64.1007 179.7169 177.6499 56.0421 -60.1429 55.2481 -66.3597 177.4553 -59.9242 178.468 62.283 176.2306 -60.902 54.354 -62.0557 60.8117 176.0678 54.5517 177.4192 -67.3248 -176.5531 61.3436 -55.0059 -55.182 -177.2852 66.3652 61.3419 -60.7614 -177.1109 57.7816 -65.7573 178.5162 -64.9261 171.535 55.8084 -179.8819 56.5792 -59.1473 179.4983 59.0608 -60.0733 -58.4972 -178.9347 61.9312 57.8771 -62.5604 178.3056 -121.3513 59.6198 1.2488 -177.7801 117.657 -61.3719 176.1379 -2.4712 -62.4384 118.9525 55.0337 -123.5754 -179.8482 1.3796 -0.8428 -179.615 -89.9979 148.3683 31.6271 88.8068 -32.827 -149.5682 61.2355 -59.3966 -179.0439 -177.7013 61.6667 -57.9806 -60.9772 178.3908 58.7435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11781 LenP2D= 35808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.08D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00169 0.00268 0.00326 0.00331 0.00334 0.00337 0.00338 0.00344 0.00348 0.00355 0.00373 0.00386 0.00481 0.00526 0.00704 0.01628 0.01721 0.02241 0.02870 0.03430 0.03432 0.03436 0.03437 0.03441 0.03446 0.03460 0.03470 0.03487 0.03530 0.03658 0.03856 0.04086 0.04211 0.04635 0.04739 0.04775 0.04790 0.04792 0.04795 0.04798 0.04799 0.04800 0.04802 0.04820 0.04849 0.05176 0.05446 0.05572 0.05602 0.05647 0.08273 0.08379 0.08406 0.08443 0.08445 0.08449 0.08451 0.08464 0.08466 0.08472 0.08535 0.09267 0.09462 0.09696 0.12166 0.12239 0.12260 0.12286 0.12289 0.12291 0.12297 0.12303 0.12309 0.12329 0.12489 0.12861 0.12926 0.13325 0.15401 0.15940 0.16003 0.16018 0.16076 0.16194 0.20754 0.20956 0.21875 0.21883 0.21906 0.21908 0.21909 0.21910 0.21911 0.21913 0.21931 0.21955 0.22024 0.22070 0.22228 0.22525 0.24082 0.27362 0.29026 0.29129 0.29155 0.29166 0.29196 0.29208 0.29230 0.29268 0.29341 0.29353 0.29467 0.29791 0.30006 0.31374 0.32298 0.32757 0.33859 0.33926 0.33956 0.33960 0.33962 0.33967 0.33985 0.33994 0.34006 0.34013 0.34017 0.34021 0.34022 0.34026 0.34027 0.34031 0.34036 0.34040 0.34045 0.34047 0.34050 0.34058 0.34078 0.34085 0.34094 0.34146 0.34170 0.34190 0.34222 0.34305 0.34988 0.35139 0.37868 0.44166 0.51403 0.57220 0.85801 RFO step: Lambda=-5.44388316D-09. 1 2 0.00062973 0.00000033 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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2.92021 2.92034 2.09814 2.09821 2.92037 2.09824 2.09822 2.92014 2.09804 2.09809 2.92044 2.09818 2.09800 2.92011 2.09824 2.09818 2.91984 2.09871 2.09856 2.91991 2.09754 2.09762 2.91890 2.09506 2.09870 2.91852 2.09850 2.09839 2.93778 2.09819 2.09639 2.91075 2.09194 2.09168 2.86493 2.09455 2.09882 2.86426 2.09434 2.09338 2.56807 2.08492 2.86422 2.08411 2.93112 2.09791 2.09224 2.08810 2.09048 2.08958 1.90196 1.97796 1.90690 1.90679 1.90717 1.90707 1.85384 1.97987 1.90688 1.90641 1.90628 1.90669 1.85346 1.97917 1.90677 1.90641 1.90671 1.90695 1.85364 1.97796 1.90721 1.90754 1.90662 1.90679 1.85358 1.97736 1.90666 1.90656 1.90751 1.90757 1.85413 1.97919 1.90594 1.90661 1.90908 1.90575 1.85303 1.97762 1.90738 1.90692 1.90695 1.90705 1.85383 1.97359 1.91297 1.90826 1.90748 1.90427 1.85339 1.97075 1.90533 1.90510 1.91186 1.91230 1.85487 1.98374 1.90793 1.90657 1.90345 1.90215 1.85566 1.95736 1.91710 1.91807 1.90941 1.90916 1.84962 1.97746 1.91228 1.88979 1.91481 1.90370 1.86208 1.97859 1.93742 1.94028 1.87916 1.88167 1.84009 2.19404 2.01874 2.07040 2.12226 1.93621 2.22472 2.18792 2.07230 2.02292 1.96411 1.91158 1.91409 1.89432 1.91602 1.86074 1.93351 1.93598 1.93948 1.88018 1.88995 1.88263 -0.00156 3.13857 -3.13750 -1.00628 1.01429 -1.00642 1.12480 -3.13782 1.01482 -3.13714 -1.11658 -3.13819 -1.00697 1.01374 1.01407 -3.13790 -1.11719 -1.00747 1.12374 -3.13873 -3.13403 -1.00343 1.01809 1.01759 -3.13499 -1.11346 -1.00279 1.12781 -3.13385 -3.13900 1.01325 -1.00806 1.01294 -1.11800 -3.13932 -1.00804 -3.13897 1.12289 -3.13128 1.01823 -1.00140 1.02098 -1.11270 -3.13233 -0.99980 -3.13347 1.13007 -3.14088 -1.00997 1.01160 -1.01042 1.12049 -3.14113 1.01194 -3.14034 -1.11877 -3.12162 1.02868 -0.99625 -0.98969 -3.12258 1.13567 1.03121 -1.10168 -3.12661 -3.14037 1.01176 -1.00891 1.01167 -1.11939 -3.14006 -1.00974 -3.14080 1.12173 -3.11331 -0.98231 1.04155 -0.97735 1.15364 -3.10568 1.04227 -3.10993 -1.08606 3.13951 1.01229 -1.01609 -1.01628 3.13968 1.11130 1.01210 -1.11513 3.13968 1.17855 -0.96599 -2.99056 -0.95492 -3.09947 1.15916 -2.97386 1.16478 -0.85978 3.13608 1.01840 -1.02401 -1.01549 -3.13317 1.10760 1.00342 -1.11427 3.12651 -2.15512 0.98887 -0.01197 3.13202 2.02184 -1.11735 3.11221 -0.03096 -1.02090 2.11912 0.95664 -2.18653 -3.14010 0.01245 -0.00097 -3.13160 -2.10636 2.06813 0.03180 1.02455 -1.08415 -3.12048 1.07753 -1.00966 -3.10387 -3.08710 1.10890 -0.98531 -1.05954 3.13646 1.04225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000003 0.004127 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175787e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 20 17 54 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 19 48 20 49 50 51 52 53 1.4073 0.996 1.2502 1.5453 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.5453 1.1102 1.1103 1.5454 1.1103 1.1102 1.5453 1.1103 1.1103 1.5451 1.1106 1.1105 1.5452 1.11 1.11 1.5446 1.1087 1.1106 1.5444 1.1105 1.1104 1.5546 1.1103 1.1094 1.5403 1.107 1.1069 1.516 1.1084 1.1106 1.5157 1.1083 1.1078 1.359 1.1033 1.5157 1.1029 1.5511 1.1102 1.1072 1.105 1.1062 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 18 1 1 2 16 16 19 18 18 18 20 20 49 19 19 19 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 54 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 47 2 15 15 19 48 48 20 49 50 49 50 50 51 52 53 52 53 53 108.9739 113.3286 109.2577 109.2512 109.2735 109.2667 106.2167 113.4394 109.2561 109.2291 109.2215 109.2442 106.1957 113.3985 109.25 109.2289 109.2461 109.2603 106.2054 113.3273 109.275 109.2949 109.2422 109.2514 106.2027 113.2952 109.244 109.2374 109.2919 109.2953 106.2338 113.4008 109.2013 109.2401 109.3818 109.1918 106.1708 113.3088 109.2848 109.2586 109.2602 109.2661 106.2173 113.0778 109.6061 109.335 109.2905 109.1061 106.1917 112.9165 109.1663 109.154 109.5416 109.5675 106.2765 113.6599 109.3154 109.2392 109.0586 108.9853 106.3222 112.1494 109.8417 109.8975 109.4014 109.386 105.9745 113.2979 109.5635 108.2766 109.7116 109.0764 106.6908 113.3668 111.0028 111.1727 107.6657 107.8162 105.426 125.7098 115.6658 118.6243 121.594 110.9428 127.4631 125.3578 118.7338 115.9057 112.5335 109.5273 109.67 108.536 109.7793 106.6134 110.7811 110.9231 111.1241 107.7266 108.2862 107.8671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 54 54 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 43 43 44 44 13 13 45 45 46 46 14 14 47 47 16 16 16 48 48 48 18 18 18 49 49 49 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 15 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 18 47 18 47 1 2 1 2 1 2 19 48 19 48 20 49 50 20 49 50 51 52 53 51 52 53 51 52 -0.0943 179.8195 -179.7608 -57.6504 58.1193 -57.6581 64.4523 -179.778 58.15 -179.7397 -63.9699 -179.8095 -57.6999 58.078 58.0966 -179.7937 -64.0159 -57.7289 64.3808 -179.8414 -179.5577 -57.4835 58.3418 58.3127 -179.6131 -63.7878 -57.4461 64.6281 -179.5467 -179.8626 58.0438 -57.7694 58.0256 -64.068 -179.8812 -57.7676 -179.8611 64.3256 -179.4104 58.3394 -57.3763 58.4971 -63.7531 -179.4687 -57.2857 -179.5359 64.7484 -179.9648 -57.873 57.955 -57.8979 64.1939 -179.9781 57.9743 -179.9339 -64.1059 -178.8561 58.9377 -57.0828 -56.7063 -178.9125 65.067 59.0828 -63.1234 -179.1439 -179.9367 57.9628 -57.812 57.9578 -64.1427 -179.9175 -57.8607 -179.9611 64.2641 -178.3838 -56.2884 59.6714 -56.0014 66.094 -177.9462 59.7144 -178.1903 -62.2304 179.8731 57.991 -58.2252 -58.2374 179.8805 63.6643 57.9809 -63.9012 179.8826 67.537 -55.3345 -171.3338 -54.7005 -177.572 66.4287 -170.3775 66.751 -49.2483 179.675 58.3446 -58.6721 -58.1918 -179.5222 63.4611 57.4817 -63.8487 179.1346 -123.4235 56.7052 -0.6339 179.4948 115.899 -63.9722 178.2584 -1.8342 -58.5557 121.3517 54.7459 -125.3466 -179.9275 0.7042 -0.0597 -179.428 -120.679 118.5021 1.8267 58.7052 -62.1137 -178.7891 61.7234 -57.8633 -177.8529 -176.8908 63.5225 -56.4672 -60.7207 179.6926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9273931 0.0429725 0.0413848 -9.88484 -9.88424 -9.88316 -9.88298 -9.88220 -9.88018 -9.87950 -9.87923 -9.87821 -9.87748 -9.87659 -9.87585 -9.87571 -9.87426 -9.87392 -1.03548 -0.94954 -0.74024 -0.73620 -0.72752 -0.71502 -0.70025 -0.68171 -0.65937 -0.63704 -0.61344 -0.58733 -0.56338 -0.54549 -0.52549 -0.51547 -0.51066 -0.50587 -0.50220 -0.48533 -0.44458 -0.44216 -0.43024 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-0.08384 -0.10664 -0.09748 -0.07965 -0.08476 0.02389 0.03091 0.01905 -0.00080 -0.00047 -0.00217 0.05857 0.00191 -0.00079 -0.07441 0.00058 0.00090 -0.00147 -0.01117 0.00465 -0.03324 0.00084 -0.00943 -0.03550 -0.00996 0.06942 0.07532 -0.00789 0.01116 -0.07906 -0.03489 -0.00198 -0.00824 0.00527 -0.00545 0.00292 0.03847 -0.00117 0.00554 -0.00483 -0.00188 -0.00326 0.00101 -0.00062 0.00276 0.00212 -0.01740 -0.00894 0.00037 0.00232 0.00005 0.19057 0.02503 -0.01401 0.00973 0.02017 -0.00785 0.02282 0.01592 -0.00501 -0.00044 -0.01323 -0.00045 0.00669 0.01175 0.01163 0.00216 -0.01671 -0.01981 -0.02587 -0.00590 0.00281 0.03659 0.00050 -0.00070 -0.00734 -0.03302 -0.00689 -0.05836 0.01085 -0.00249 0.03309 0.02173 0.01469 0.00362 -0.03652 0.02781 0.02043 0.02264 0.03512 -0.02303 0.00650 0.00922 -0.01989 0.02253 0.02371 -0.00369 0.00726 -0.00389 0.00071 -0.00378 -0.01108 0.00051 0.01308 0.00136 -0.02220 -0.00243 -0.00094 0.00060 -0.00737 0.00599 0.00235 -0.00937 0.00459 0.00411 0.01780 -0.01569 -0.01426 -0.02190 -0.00923 0.00919 -0.00020 -0.00677 0.01912 -0.01335 0.01735 0.00675 0.03076 -0.05463 0.02028 -0.04386 0.04219 -0.00020 -0.05398 0.00379 -0.02547 0.02192 -0.06840 -0.05968 -0.03553 0.07397 -0.05100 0.00655 0.00578 0.02277 -0.11114 0.02586 0.06021 0.08290 0.01601 -0.07133 0.05906 -0.03989 0.18234 0.02873 -0.03985 0.22280 -0.04095 0.19490 -0.03630 0.32073 0.31347 0.03379 0.09733 0.07864 -0.00141 0.27625 -0.14425 0.36266 -0.56917 0.24329 -0.11475 0.10386 -0.06669 -0.05894 0.13392 -0.04898 0.17571 0.09874 -0.28625 0.17264 -0.02296 -0.11211 0.00734 -0.16262 0.73257 0.04829 -0.35651 0.08261 0.01821 -0.15123 -0.00281 -0.02965 -0.06960 -0.03881 -0.00395 -0.07441 0.00775 0.00877 -0.01843 0.01071 0.01149 0.01794 -0.00505 -0.02034 0.00492 -0.00122 0.02483 -0.02431 -0.02874 -0.03956 -0.05117 -0.07083 -0.09308 -0.14193 0.39208 0.16832 -0.44355 -0.01300 0.00208 0.00167 0.00078 -0.00021 0.00008 -0.00007 0.00020 0.00029 -0.00023 -0.00010 -0.00010 0.00056 0.00065 -0.00064 0.00048 0.00003 0.00000 -0.02517 0.01164 0.00042 -0.00008 -0.00089 0.00145 0.00015 0.00009 0.00000 0.00002 0.00001 0.00000 0.00026 0.00002 0.00012 0.00009 0.00008 0.00006 0.00005 0.00003 0.00003 0.00000 0.00768 0.00822 -0.01216 0.00490 0.00899 0.00973 -0.01262 0.01681 0.02176 0.02527 -0.03698 -0.04897 -0.04701 -0.04037 -0.04634 0.01531 0.01838 0.01066 -0.00011 -0.00027 -0.00195 0.04494 0.00170 -0.00084 -0.03779 0.00023 0.00018 -0.00141 -0.00869 0.00451 -0.02348 -0.00283 -0.00107 -0.02866 -0.00619 0.04902 0.05038 -0.00373 0.01338 -0.06343 -0.03160 -0.00594 -0.00355 0.00289 -0.00120 0.00166 0.04097 -0.00089 0.00400 -0.00173 0.00046 -0.00739 0.00151 0.00041 0.00220 0.00188 -0.01944 -0.03657 0.00047 0.00730 0.00000 1.37698 0.07976 -0.13191 0.07618 0.16206 -0.07136 0.20327 0.16487 -0.08150 -0.02941 -0.11664 0.03872 0.12800 0.11109 0.06053 -0.00977 -0.09598 -0.28846 -0.12068 -0.06748 -0.17066 0.31483 0.17314 0.14586 -0.08724 -0.28579 -0.18920 -0.44805 0.04801 0.08281 0.36907 0.13885 0.26728 0.06231 -0.20303 0.12645 0.07631 0.09098 0.21836 -0.13516 0.00759 0.22983 -0.09834 0.02011 0.26616 -0.01820 -0.20811 0.01140 0.03690 -0.13013 -0.06543 -0.02729 0.14231 0.06099 -0.12730 -0.09022 0.04214 -0.00519 -0.04230 0.04977 0.02185 -0.06027 0.24221 -0.12277 0.14870 -0.09773 -0.07678 -0.39469 -0.28235 0.06284 -0.06958 0.10343 0.28189 0.01381 0.46560 -0.18357 -0.14110 0.07262 -0.00241 -0.19945 0.19668 0.15229 -0.19178 -0.02798 0.00775 0.07053 -0.15599 -0.01171 -0.08445 0.19289 0.03992 0.01184 0.01111 -0.04524 0.10242 0.08778 0.14674 0.15944 -0.00425 -0.13115 0.11627 0.03660 -0.11697 0.03344 -0.02511 0.07189 -0.01510 -0.00571 0.24851 -0.68720 -0.98319 -0.11262 -0.50183 -0.30718 0.45948 -0.72013 0.28368 -0.82307 1.24698 -0.51429 0.34071 0.12786 -0.06606 -0.03511 -0.04386 -0.05244 0.03533 -0.00837 0.20825 -0.08698 0.09531 0.24494 0.03098 -0.02891 0.25990 -0.02400 -0.20535 0.05146 -0.00329 -0.24199 -0.05707 -0.03520 -0.15918 -0.05559 -0.06636 -0.20126 0.04299 0.04942 0.02224 0.03825 0.02642 0.12258 -0.08582 -0.18116 0.07183 -0.26266 -0.28713 0.17703 0.17084 0.18318 0.20687 0.21839 0.18039 0.13153 -0.12756 -0.00319 0.33760 0.02081 -0.00750 -0.02678 -0.02777 0.01829 -0.01924 -0.02279 0.02487 0.02827 -0.02974 -0.01658 0.03391 -0.01204 0.00493 -0.00559 0.00836 0.00274 0.00000 -0.00390 0.00181 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.2579 -1.3752 0.5326 1.4971 -127.7551 -129.7811 -123.8145 11.9599 -5.2485 3.0621 -0.6382 -2.6642 3.3024 11.9599 -5.2485 3.0621 -255.0231 6.0797 0.8927 25.5090 -132.7312 37.6704 -9.0724 0.5135 1.1806 -23.0520 -28113.1069 -1582.8386 -281.0054 1090.2113 -350.4643 -0.9419 14.9130 21.0649 -6.9079 -5575.7289 -5012.7181 -309.7952 197.3537 22.4450 13.9760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8695270 0.0417331 0.0402091 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= 242 242 243 243 243 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11637 LenP2D= 35315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.11D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 236 238 238 238 239 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -854.967558608133 -855.090460385349 -0.122901777217 -855.442619765149 -0.352159379800 -854.177753600274 1.264866164875 -855.444577401697 -1.266823801423 -855.584336905825 -0.139759504127 -855.584616658638 -0.000279752813 -855.585060625790 -0.000443967152 -855.585074385266 -0.000013759476 -855.585019177922 0.000055207344 -855.585018427693 0.000000750229 -855.585019520223 -0.000001092530 -855.585019535491 -0.000000015269 -855.585019560007 -0.000000024515 -855.585019561822 -0.000000001815 -855.585019561906 -0.000000000084 -855.585019561915 -0.000000000009 -855.585019562 17 8.520799654590e+02 -4.719374828559e+03 1.647073933140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01472840e-01 -5.41049060e-01 2.09541783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016137679 -0.025785507 0.010076463 -0.011583285 0.041119387 -0.016351618 -0.000553309 0.002816259 -0.001113682 0.003814545 0.000482874 0.000625075 0.000545372 -0.002481379 0.001895793 0.000401606 -0.001958231 0.000649310 -0.004086519 -0.001356503 -0.001235319 -0.002907140 0.000109575 -0.000572445 -0.001136203 0.002767549 -0.002283714 0.001988551 0.000723386 0.000511629 0.001870692 0.000080790 0.001792929 -0.004297020 0.003818769 -0.003611541 0.001693098 0.002226506 0.000450270 -0.002029357 -0.002213020 -0.000170170 0.005012404 0.005702382 -0.003061794 -0.000795024 0.011240461 0.004537452 0.029850266 -0.018459223 0.006185845 0.005444143 -0.007636649 0.000167745 0.005438544 0.003230977 0.000861295 -0.004249975 -0.009336133 -0.000998373 0.001331660 -0.007829769 -0.002823111 0.000443872 -0.002295440 0.008023880 -0.000661333 0.002404586 -0.008189891 -0.001867586 0.007976112 0.002717610 -0.001167427 0.007929395 0.002706960 -0.000651008 0.002153179 -0.007935263 0.000105820 -0.002555045 0.008116209 0.001568511 -0.007950216 -0.002849634 0.001081560 -0.002307504 0.008213863 0.001726506 -0.008099801 -0.002738774 -0.000859167 0.008271526 0.003071300 -0.000099952 0.003045142 -0.008336142 -0.001728335 0.007623930 0.003077966 0.000127028 0.002986292 -0.007990053 0.001993148 -0.007347069 -0.002124950 0.000437624 -0.003210803 0.008156707 0.000146607 -0.003400964 0.008348692 0.001285967 -0.007997752 -0.003393146 -0.000395242 0.001799635 -0.007997057 -0.001916233 0.007635314 0.002517949 -0.000978168 0.002340471 -0.005980764 -0.000897737 0.006071561 0.001904344 0.001547600 -0.002703259 0.006844420 0.004848554 0.007582097 -0.002105328 -0.000349099 -0.005826214 0.006093138 -0.001266988 -0.008339553 0.000934553 0.000375947 -0.000087380 -0.010118202 -0.001188396 0.001337781 0.009096837 0.004726715 -0.005337768 0.003502200 0.002944973 0.001480959 -0.005938077 -0.003864998 0.003379344 -0.003086647 -0.004121653 -0.000975409 0.005258669 -0.000020974 -0.008089786 -0.002711247 -0.010941507 0.005244140 -0.002622162 0.041119387 0.006771931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.597439325427 -855.597457180185 -0.000017854758 -855.597457180532 -0.000000000347 -855.597457209396 -0.000000028864 -855.597457236703 -0.000000027308 -855.597457237649 -0.000000000946 -855.597457237747 -0.000000000098 -855.597457237743 0.000000000004 -855.597457238 8 8.509185388936e+02 -4.680366700783e+03 1.628280028340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808907 -18.767271 -10.037736 -9.916786 -9.895661 -9.892112 -9.891679 -9.889957 -9.889458 -9.889385 -9.886881 -9.885471 -9.885163 -9.883566 -9.882746 -9.881976 -9.881397 -9.881127 -9.880411 -9.879103 -1.014906 -0.935074 -0.737223 -0.730373 -0.722300 -0.710009 -0.695940 -0.677505 -0.655640 -0.633547 -0.609352 -0.582313 -0.557885 -0.540225 -0.521730 -0.515568 -0.508990 -0.504950 -0.501498 -0.484080 -0.442017 -0.438381 -0.424967 -0.415465 -0.410062 -0.404402 -0.395183 -0.392312 -0.381087 -0.376313 -0.372597 -0.363764 -0.360641 -0.355853 -0.348236 -0.341829 -0.335692 -0.331409 -0.324292 -0.321840 -0.317394 -0.311680 -0.306757 -0.297388 -0.293147 -0.288716 -0.285009 -0.283045 -0.281569 -0.278313 -0.275566 -0.274412 -0.272458 -0.270472 -0.268274 -0.266010 -0.249524 -0.232808 -0.202235 -0.050425 -0.007909 0.038885 0.080157 0.086226 0.087794 0.089438 0.093467 0.101815 0.109523 0.110774 0.112836 0.117499 0.125441 0.129159 0.135320 0.136800 0.141035 0.145541 0.146642 0.150206 0.152044 0.156268 0.162538 0.165118 0.166683 0.171197 0.175345 0.178250 0.180370 0.182087 0.185512 0.188145 0.190874 0.193502 0.196043 0.197934 0.200833 0.203494 0.204512 0.207205 0.213031 0.220800 0.224487 0.227630 0.232272 0.234747 0.240345 0.243204 0.248907 0.253291 0.254983 0.268768 0.271768 0.276635 0.277128 0.281686 0.288896 0.297993 0.303298 0.305985 0.308908 0.311159 0.313875 0.318074 0.322103 0.329978 0.332108 0.338950 0.350612 0.357049 0.362242 0.364509 0.369982 0.381461 0.383783 0.386143 0.389126 0.393163 0.398265 0.411664 0.417818 0.434335 0.435388 0.438603 0.446590 0.458998 0.466651 0.473277 0.475591 0.488217 0.494300 0.498508 0.503640 0.513716 0.518148 0.525040 0.534955 0.537572 0.542966 0.555621 0.560027 0.569410 0.578215 0.608930 0.613429 0.626683 0.639225 0.652070 0.671051 0.717456 0.747171 0.786670 0.804955 0.822544 0.837753 0.844447 0.859032 0.866166 0.888025 0.895904 0.909205 0.925293 0.943216 0.945936 0.961259 0.962299 0.970014 0.980054 0.984999 0.996259 1.007330 1.011166 1.018770 1.029890 1.032929 1.048897 1.055341 1.063783 1.079213 1.087353 1.104982 1.111584 1.115865 1.125055 1.132434 1.140665 1.150386 1.154380 1.173419 1.177292 1.180224 1.183611 1.186083 1.206900 1.211411 1.238148 1.258797 1.314110 1.334702 1.346756 1.360530 1.378298 1.386886 1.444969 1.510283 1.562684 1.576778 1.678395 22.391113 22.418535 22.497829 22.535163 22.559497 22.570391 22.589990 22.610716 22.632004 22.649674 22.657461 22.668575 22.678255 22.686903 22.694072 22.697138 22.698891 22.736422 41.452719 41.522116 29.116240 29.117237 15.957873 15.955908 15.958032 15.958545 15.958100 15.955973 15.957585 15.957672 15.958091 15.958416 15.958101 15.958123 15.958106 15.958125 15.958216 15.957938 15.958055 15.957973 2.510513 2.858879 1.356210 1.358639 1.369152 1.378646 1.376824 1.402955 1.446838 1.477507 1.496219 1.536622 1.544833 1.540589 1.588657 1.200257 1.230191 1.280254 1.283510 1.109555 1.652400 0.934346 0.846015 0.910864 2.220293 0.970899 1.031144 0.994018 1.045422 1.093768 1.121894 1.166009 1.221845 1.193316 1.188715 1.620079 1.529688 1.170871 1.230322 1.481462 1.178724 1.163887 1.184970 1.137849 1.187724 1.108293 1.142612 1.308520 1.380112 1.290422 1.459127 1.851426 1.127468 1.128465 1.050893 1.107312 1.580541 2.427624 1.198772 2.264716 1.364427 1.558259 1.089966 0.977096 0.902439 1.016069 0.943558 1.027284 1.030336 1.036528 1.043419 1.052767 1.055176 1.111405 1.262547 1.307841 1.601275 1.173484 1.210145 1.212594 1.210305 1.225782 1.178410 1.224818 1.156520 1.551081 1.144091 1.233862 1.055664 1.195833 1.116786 1.178732 1.231067 1.151771 1.130798 1.209849 1.147321 1.227502 1.307470 1.219333 1.330693 1.353037 1.267600 1.554000 1.515293 1.404647 1.568338 1.581646 1.480598 1.289886 1.460258 1.310780 1.430047 1.201932 1.342567 1.511998 1.530839 1.293950 1.071850 1.448633 1.095200 1.082331 1.340549 1.383019 1.471784 1.518265 1.583498 1.505552 1.695988 1.641767 1.686978 1.565758 1.846707 1.573585 1.918788 1.404232 1.536212 1.831900 1.602924 1.858396 2.111198 2.062307 1.866720 2.165696 2.528787 2.119634 1.972733 1.530822 2.371353 2.260726 1.499267 2.902312 2.962527 2.803480 2.440246 1.462535 2.222138 2.067094 1.817546 1.210607 1.494072 1.722473 2.093593 2.510090 2.565557 2.406553 2.035208 2.589791 2.048687 2.144630 2.419448 2.681152 2.586686 2.779829 3.070258 2.534788 2.909996 2.778723 2.517741 3.059879 3.034983 3.018677 3.037906 3.031053 3.108762 3.016876 2.451295 3.062581 3.121063 3.013857 3.097041 2.487137 3.044051 3.066532 3.000811 2.727525 2.633891 2.509465 2.494168 2.595407 2.565730 2.689462 2.604041 2.634261 2.662926 2.565774 2.570708 2.595765 2.554020 2.566704 2.555878 2.554086 2.591333 2.742077 2.641600 2.758335 2.680397 2.710508 2.741295 2.832289 2.769436 2.763529 2.763893 2.819220 2.886697 4.579749 3.016128 5.153902 57.404806 57.403147 57.415913 57.417303 57.413768 57.412046 57.413488 57.410696 57.405498 57.393041 57.387231 57.386577 57.380731 57.376713 57.372688 57.374066 57.373275 57.395676 105.854765 105.843187 8.509185388936D+02 PT4959.800S 2017-09-14T14:34:17.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85943 0.95243 0.86753 1.00939 1.20833 1.25985 0.19091 0.42006 0.49620 1.13248 0.85921 0.97542 0.83768 1.30622 1.07149 1.02214 0.43364 0.23429 0.34144 1.17427 0.81419 0.72509 0.60325 0.86674 0.89176 0.91427 0.05010 0.15439 0.20033 1.17427 0.81419 0.72492 0.60393 0.86703 0.89208 0.91402 0.05220 0.15528 0.20299 1.17427 0.81419 0.72511 0.60365 0.86668 0.89214 0.91417 0.05025 0.15377 0.20054 1.17427 0.81419 0.72481 0.60376 0.86637 0.89133 0.91389 0.04868 0.15586 0.19499 1.17426 0.81419 0.72496 0.60398 0.86619 0.89312 0.91418 0.05082 0.15566 0.20154 1.17426 0.81419 0.72471 0.60512 0.86737 0.89097 0.91535 0.04226 0.15382 0.19796 1.17426 0.81419 0.72467 0.60494 0.86585 0.88986 0.91718 0.04711 0.15179 0.19713 1.17426 0.81420 0.72538 0.60513 0.86307 0.89626 0.91542 0.03584 0.14290 0.19728 1.17426 0.81420 0.72431 0.60747 0.86560 0.89168 0.91672 0.04559 0.15142 0.18884 1.17428 0.81421 0.72564 0.60782 0.85986 0.89407 0.91418 0.04512 0.16688 0.19366 1.17425 0.81424 0.72416 0.60583 0.85482 0.89567 0.92740 0.04587 0.12756 0.21112 1.17424 0.81418 0.72568 0.64738 0.88380 0.89055 0.91392 0.12757 0.12675 0.18933 1.17420 0.81417 0.72839 0.62019 0.85585 0.91686 0.93385 0.07361 0.16504 0.21649 1.17443 0.81407 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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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.396417 -0.214005 -0.394403 -0.400921 -0.394770 -0.388134 -0.398902 -0.386015 -0.386983 -0.369734 -0.380086 -0.395731 -0.380919 -0.493409 -0.498654 -0.170014 0.153472 -0.196383 -0.452396 -0.674579 0.199696 0.198903 0.199285 0.198056 0.199560 0.200733 0.195541 0.194383 0.199835 0.197066 0.194340 0.193754 0.198126 0.197461 0.211504 0.190555 0.190838 0.197036 0.196151 0.203462 0.218992 0.219266 0.205250 0.207894 0.250252 0.250134 0.232511 0.232194 0.204631 0.212944 0.221957 0.217429 0.213303 0.375944 0.00000 -9.89211 -9.89168 -9.88996 -9.88946 -9.88939 -9.88688 -9.88547 -9.88516 -9.88357 -9.88275 -9.88198 -9.88140 -9.88113 -9.88041 -9.87910 -1.01491 -0.93507 -0.73722 -0.73037 -0.72230 -0.71001 -0.69594 -0.67750 -0.65564 -0.63355 -0.60935 -0.58231 -0.55789 -0.54023 -0.52173 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13238 0.85936 0.95496 0.89077 0.99556 1.19937 1.24603 0.21025 0.43779 0.49174 1.13255 0.85916 0.97812 0.85282 1.29682 1.05407 1.02309 0.43805 0.26679 0.32965 1.17431 0.81421 0.72341 0.61913 0.85982 0.88765 0.90342 0.05216 0.16070 0.19155 1.17431 0.81421 0.72349 0.61875 0.86020 0.88714 0.90357 0.05204 0.15990 0.19120 1.17431 0.81421 0.72340 0.61940 0.85984 0.88750 0.90382 0.05210 0.15980 0.19129 1.17431 0.81421 0.72342 0.61925 0.85978 0.88742 0.90371 0.05234 0.15975 0.19208 1.17431 0.81421 0.72342 0.61925 0.85965 0.88810 0.90345 0.05154 0.16081 0.18964 1.17431 0.81421 0.72345 0.61945 0.86124 0.88641 0.90347 0.04680 0.15551 0.18551 1.17431 0.81421 0.72330 0.62064 0.85894 0.88797 0.90522 0.05080 0.15809 0.19139 1.17430 0.81422 0.72381 0.61670 0.85751 0.89338 0.90321 0.04295 0.15737 0.18792 1.17430 0.81422 0.72288 0.62223 0.85932 0.88961 0.90385 0.04673 0.15607 0.17968 1.17433 0.81422 0.72437 0.62564 0.85091 0.88773 0.90637 0.05137 0.16704 0.18809 1.17428 0.81426 0.72320 0.61979 0.84896 0.89407 0.91803 0.05110 0.13938 0.19301 1.17429 0.81420 0.72450 0.65935 0.87549 0.88674 0.90173 0.12689 0.13589 0.17228 1.17424 0.81418 0.72694 0.63560 0.84868 0.91632 0.92360 0.06849 0.17372 0.20619 1.17448 0.81410 0.75668 0.47443 0.76846 0.89624 0.90734 0.23498 0.02953 0.12458 1.17473 0.81391 0.81087 0.24998 0.87337 0.79318 0.74045 0.11077 0.10019 0.16192 1.17449 0.81413 0.75723 0.47310 0.76707 0.89695 0.90826 0.22892 0.02955 0.12380 1.17429 0.81428 0.72674 0.63602 0.89375 0.86385 0.90618 0.15758 0.08980 0.17561 1.17428 0.81440 0.72707 0.67538 0.89799 0.88100 0.91525 0.19775 0.16560 0.22093 0.51392 0.29256 0.51393 0.29270 0.51390 0.29283 0.51391 0.29322 0.51387 0.29194 0.51386 0.29192 0.51388 0.29389 0.51381 0.29289 0.51387 0.29295 0.51388 0.29299 0.51377 0.29854 0.51376 0.29638 0.51362 0.29005 0.51361 0.29025 0.51303 0.27444 0.51358 0.30011 0.51366 0.29515 0.51369 0.29505 0.51391 0.29363 0.51451 0.28585 0.51231 0.27073 0.51217 0.26926 0.51304 0.28624 0.51109 0.28495 0.50578 0.24221 0.50604 0.24168 0.51560 0.26377 0.51564 0.26502 0.51094 0.28672 0.51392 0.28013 0.51046 0.26917 0.51106 0.27846 0.51126 0.27463 0.47362 0.15147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418213 -0.231122 -0.386365 -0.384816 -0.385684 -0.386279 -0.384401 -0.370345 -0.384868 -0.371371 -0.368892 -0.390070 -0.376097 -0.471369 -0.487964 -0.180832 0.170619 -0.173491 -0.438102 -0.669635 0.193521 0.193374 0.193276 0.192873 0.194183 0.194216 0.192228 0.193294 0.193176 0.193135 0.187692 0.189858 0.196333 0.196145 0.212527 0.186313 0.191189 0.191253 0.192459 0.199639 0.216965 0.218563 0.200724 0.203957 0.252011 0.252276 0.220632 0.219335 0.202341 0.205948 0.220369 0.210478 0.214109 0.374905 0.00000 2.56307585e-01 -4.71569373e-01 2.98328967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6515 -1.1986 0.7583 1.5608 -134.3301 -128.7037 -125.7062 9.6222 -6.9678 3.7142 -4.7501 0.8763 3.8738 9.6222 -6.9678 3.7142 -158.2169 6.8145 7.9465 23.3457 -119.1486 55.1848 0.8237 -0.1615 2.3580 -27.8723 -30025.1141 -1644.6275 -320.8223 917.8299 -450.0538 80.9033 -7.9786 -26.4524 -32.4554 -5680.4350 -5297.8582 -331.4737 264.6423 0.8347 47.6420 0 -855.5974572 4.226E-9 7.765E-6 -3.5315623,0.6514992,2.8800631,7.1538604,-5.180382,2.7614083 C01 [X(C18H34O2)] 0.2563076 -0.4715694 0.298329 @ -0.000015183 -0.000020851 0.000014942 0.000006686 -0.000027800 0.000013327 0.000000610 -0.000000938 0.000000935 0.000002765 0.000000665 -0.000000205 -0.000000438 0.000001730 -0.000001382 -0.000000991 0.000000472 -0.000000081 -0.000003212 -0.000001469 -0.000001136 -0.000003180 0.000001286 -0.000001256 -0.000000486 -0.000001768 -0.000000604 0.000001016 -0.000001757 0.000003110 0.000005022 0.000000403 0.000001396 0.000006975 -0.000004408 -0.000002517 -0.000002172 0.000009180 -0.000006643 -0.000011958 0.000002327 0.000002533 0.000008080 -0.000019301 0.000022042 0.000001605 -0.000005423 0.000003522 0.000001766 0.000062591 -0.000043069 -0.000001103 0.000005025 -0.000002432 -0.000007225 -0.000011458 0.000004943 0.000005891 0.000006987 -0.000001496 -0.000000149 -0.000001267 -0.000001840 0.000000180 -0.000000320 0.000001948 0.000000164 0.000000510 -0.000001527 -0.000001378 0.000001501 -0.000000448 0.000000483 0.000001690 0.000000130 -0.000000659 0.000000151 -0.000002072 0.000000526 0.000000434 0.000002946 0.000000099 -0.000002747 -0.000000301 0.000000134 0.000000406 0.000001386 0.000001013 -0.000001906 -0.000000266 0.000000237 0.000001721 0.000000026 0.000001093 -0.000000122 -0.000000583 -0.000000443 0.000002708 -0.000000516 0.000000354 0.000000957 -0.000003501 -0.000000487 -0.000000781 0.000000311 -0.000000754 -0.000001556 0.000002744 -0.000001413 -0.000000611 0.000000830 -0.000000059 -0.000001529 -0.000001631 0.000000830 0.000002183 -0.000001095 0.000000737 0.000000810 0.000002539 0.000000077 -0.000001483 -0.000002260 0.000000102 0.000001816 -0.000000728 0.000001309 -0.000000931 0.000003120 0.000004117 0.000001473 -0.000000822 -0.000002088 0.000000551 -0.000005446 -0.000001377 0.000002963 -0.000007688 0.000000148 0.000000415 -0.000001801 0.000000482 -0.000001676 0.000005051 0.000003691 0.000000574 0.000001948 0.000000731 0.000002348 -0.000000947 -0.000002327 -0.000001227 0.000000361 -0.000002239 -0.000000688 0.000004557 0.000000842 -0.000002197 0.000002157 0.000001555 0.000000336 -0.000002513 248.19139999999987 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000177655 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8615.inp" -scrdir="/scratch/" chk=000177655-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177655 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000076 0.000020 0.065683 0.023529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.5706718958 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C18H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,1,2/CRV:3.3,4.3,18.3,20.1/rA:54OO1CCCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s2s15;s16;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8695270 0.0417331 0.0402091 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= 17766 NPrTT= 87258 LenC2= 11637 LenP2D= 35315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.11D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 236 238 238 239 239 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.011610251825 -855.099296865827 -0.087686614002 -855.428229303344 -0.328932437517 -853.907330469405 1.520898833939 -855.426480303287 -1.519149833882 -855.595873618287 -0.169393315000 -855.596535154855 -0.000661536568 -855.597318960988 -0.000783806133 -855.597344929102 -0.000025968114 -855.597453497454 -0.000108568353 -855.597453529187 -0.000000031733 -855.597453816891 -0.000000287704 -855.597454465269 -0.000000648378 -855.597454606495 -0.000000141226 -855.597454612291 -0.000000005796 -855.597454612486 -0.000000000195 -855.597454612510 -0.000000000024 -855.597454613 17 8.509186202973e+02 -4.680366849333e+03 1.628280102528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237802 IEndB= 237802 NGot= 402653184 MDV= 402504115 LenX= 402504115 LenY= 402431850 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652372 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= 540000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.28D+02 7.70D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.28D+01 2.38D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.75D-01 4.32D-02. 160 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.78D-05 9.97D-04. 60 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.89D-09 6.96D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.27D-13 8.23D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.43D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 711 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.884 -4.118 199.693 -2.156 10.536 161.538 294.879 -13.615 345.789 -5.288 33.440 293.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4412.600S 2017-09-14T14:53:57.000+02:00 -18.80891 -18.76727 -10.03773 -9.91679 -9.89566 -9.89211 -9.89168 -9.88996 -9.88946 -9.88939 -9.88688 -9.88547 -9.88516 -9.88356 -9.88274 -9.88197 -9.88139 -9.88112 -9.88041 -9.87910 -1.01491 -0.93507 -0.73722 -0.73037 -0.72230 -0.71001 -0.69594 -0.67750 -0.65564 -0.63355 -0.60935 -0.58231 -0.55788 -0.54023 -0.52173 -0.51557 -0.50899 -0.50495 -0.50150 -0.48408 -0.44202 -0.43838 -0.42496 -0.41546 -0.41006 -0.40440 -0.39518 -0.39231 -0.38109 -0.37631 -0.37260 -0.36376 -0.36064 -0.35585 -0.34824 -0.34183 -0.33569 -0.33141 -0.32429 -0.32184 -0.31739 -0.31168 -0.30676 -0.29739 -0.29315 -0.28872 -0.28501 -0.28304 -0.28157 -0.27831 -0.27557 -0.27441 -0.27246 -0.27047 -0.26827 -0.26601 -0.24952 -0.23281 -0.20223 -0.05042 -0.00791 0.03889 0.08016 0.08622 0.08779 0.08944 0.09347 0.10181 0.10952 0.11077 0.11283 0.11750 0.12544 0.12916 0.13532 0.13680 0.14103 0.14554 0.14664 0.15021 0.15204 0.15626 0.16253 0.16512 0.16668 0.17119 0.17534 0.17825 0.18037 0.18209 0.18551 0.18814 0.19087 0.19350 0.19604 0.19794 0.20083 0.20349 0.20451 0.20720 0.21303 0.22080 0.22448 0.22763 0.23227 0.23475 0.24035 0.24321 0.24891 0.25329 0.25498 0.26876 0.27177 0.27664 0.27713 0.28168 0.28890 0.29799 0.30330 0.30598 0.30891 0.31116 0.31388 0.31807 0.32210 0.32997 0.33211 0.33895 0.35061 0.35705 0.36224 0.36451 0.36998 0.38146 0.38378 0.38614 0.38913 0.39316 0.39827 0.41167 0.41781 0.43433 0.43539 0.43860 0.44659 0.45899 0.46665 0.47327 0.47559 0.48822 0.49430 0.49851 0.50364 0.51372 0.51815 0.52504 0.53496 0.53757 0.54296 0.55562 0.56003 0.56941 0.57822 0.60893 0.61343 0.62668 0.63922 0.65208 0.67104 0.71746 0.74717 0.78667 0.80496 0.82255 0.83775 0.84445 0.85903 0.86617 0.88802 0.89590 0.90921 0.92529 0.94322 0.94593 0.96126 0.96230 0.97001 0.98006 0.98500 0.99626 1.00733 1.01117 1.01877 1.02989 1.03293 1.04890 1.05534 1.06378 1.07921 1.08735 1.10498 1.11159 1.11587 1.12506 1.13243 1.14066 1.15039 1.15438 1.17342 1.17729 1.18022 1.18361 1.18609 1.20690 1.21141 1.23815 1.25880 1.31411 1.33470 1.34676 1.36053 1.37830 1.38689 1.44497 1.51028 1.56268 1.57677 1.67839 22.39111 22.41854 22.49783 22.53517 22.55950 22.57039 22.58999 22.61072 22.63201 22.64968 22.65746 22.66858 22.67826 22.68691 22.69408 22.69714 22.69890 22.73642 41.45272 41.52212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418213 -0.231127 -0.386372 -0.384818 -0.385687 -0.386290 -0.384406 -0.370339 -0.384874 -0.371378 -0.368893 -0.390064 -0.376084 -0.471316 -0.487994 -0.180900 0.170626 -0.173481 -0.438133 -0.669638 0.193522 0.193379 0.193280 0.192873 0.194184 0.194220 0.192234 0.193296 0.193180 0.193135 0.187690 0.189861 0.196333 0.196149 0.212523 0.186320 0.191193 0.191253 0.192459 0.199625 0.216965 0.218560 0.200727 0.203960 0.252019 0.252283 0.220643 0.219340 0.202348 0.205956 0.220369 0.210483 0.214112 0.374906 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 O O C C C C C C C C C C C C C C C C C C -0.043307 -0.231127 0.000528 0.001335 0.002716 -0.000760 0.001910 0.007212 0.007608 0.027466 0.013553 0.002021 0.059441 -0.066628 0.016308 0.039743 0.170626 0.045858 -0.029828 -0.024673 0.00000 -2.59881825e-01 4.57419951e-01 3.16781743e-01 2.52884136e+02 -4.11801457e+00 1.99693307e+02 -2.15553104e+00 1.05357094e+01 1.61538383e+02 -9.6544 -0.3618 -0.0013 -0.0009 0.0011 5.6638 12.8525 14.5117 15.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6033 14.0204 14.5486 24.8156 31.7983 40.6175 50.2254 57.9393 66.8896 75.6996 96.3178 100.6658 105.8116 114.0703 129.4443 132.7700 135.0776 153.2392 156.2847 170.8645 174.2490 196.5637 234.9282 257.0975 273.3435 318.9548 360.0070 398.2797 404.9205 431.5570 468.6191 484.7147 490.5968 500.2732 515.3253 588.6057 636.2222 721.1679 722.9296 724.8886 732.1688 748.2969 767.0237 783.6490 793.5961 822.6754 856.4059 861.1410 870.8302 896.9068 916.2300 955.9804 970.8721 979.2345 981.2093 994.1718 1002.7039 1011.8836 1025.1629 1034.1774 1040.7957 1044.4889 1065.6503 1068.7784 1072.6101 1079.4238 1082.0333 1082.8818 1091.0854 1108.3043 1114.7616 1117.4274 1163.4789 1182.9529 1190.0474 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