Gaussian 09 GINC-KIMIK2076 CBGUSER 000051596 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:14,22,12,8,11,17,18,19,20,9,13,10,16,6,21,5,7,15,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s3s6;s7;s8s11;s3s9;s3;s1s4;s15;s16;s16;s17;s18;s2s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25377.inp" -scrdir="/scratch/" chk=000051596.chk nprocshared=4 mem=3GB #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 000051596 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 15 21 22 10 13 14 7 15 38 6 7 9 23 8 10 24 11 25 12 26 27 13 28 29 30 31 12 32 33 34 35 36 37 39 40 41 16 17 18 19 42 20 43 21 44 21 45 46 47 48 1.2282 1.3608 1.427 1.4705 1.4692 1.4629 1.447 1.3864 1.0137 1.5416 1.5433 1.5343 1.1011 1.5352 1.5388 1.0988 1.5355 1.0976 1.5271 1.0975 1.0965 1.5309 1.0964 1.0974 1.0987 1.0974 1.5294 1.0966 1.0976 1.0968 1.0961 1.0969 1.098 1.0957 1.0956 1.0961 1.4856 1.3793 1.3796 1.3949 1.0859 1.3949 1.0851 1.395 1.0866 1.3949 1.0847 1.0952 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 10 10 13 7 7 15 6 6 6 7 7 9 5 5 5 8 8 10 4 4 4 5 5 11 6 6 6 12 12 26 5 5 5 13 13 28 3 3 3 6 6 30 7 7 7 12 12 32 8 8 8 11 11 34 3 3 3 9 9 36 3 3 3 39 39 40 1 1 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 13 14 14 15 38 38 7 9 23 9 23 23 8 10 24 10 24 24 5 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 36 37 36 37 37 39 40 41 40 41 41 4 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 46 47 48 47 48 48 117.0729 111.3025 110.4545 110.4542 122.436 117.114 119.9952 111.8821 109.8749 107.5101 113.8255 106.612 106.7587 110.5488 110.5167 109.335 110.8451 107.9937 107.5062 113.0447 110.2705 107.3404 110.0423 108.18 107.7688 111.8269 109.8529 109.9367 109.0691 109.2705 106.7476 110.8939 109.8685 110.4767 109.379 109.1953 106.9376 111.2247 110.586 109.3802 110.0451 108.3769 107.1109 112.4056 110.5786 109.0163 109.2262 108.7586 106.6748 111.9622 109.4328 109.4555 109.7188 109.4509 106.6779 111.0618 109.757 110.9368 108.031 109.6843 107.2511 110.5584 110.5722 112.2011 106.5924 108.3547 108.3638 124.8682 119.2458 115.8763 118.8844 118.8642 122.2515 118.882 122.0428 119.0743 118.8761 123.3137 117.7748 119.9989 119.6777 120.3233 119.9983 116.1956 123.8044 119.9942 120.0125 119.9933 111.5463 107.1608 111.5592 106.973 112.2807 106.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 22 22 21 21 21 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 38 38 38 7 7 38 38 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 1 1 4 4 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 46 47 48 6 30 31 6 30 31 9 36 37 9 36 37 39 40 41 39 40 41 5 11 25 5 11 25 1 16 1 16 8 10 24 8 10 24 8 10 24 4 11 25 4 11 25 4 11 25 13 28 29 13 28 29 13 28 29 12 26 27 12 26 27 12 26 27 3 30 31 3 30 31 3 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 3 36 37 3 36 37 3 36 37 8 34 35 8 34 35 8 34 35 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 2 20 2 20 2 19 2 19 179.9929 -0.0727 -63.2998 179.9306 63.1628 59.2418 -63.3502 178.9207 -177.6812 59.7268 -58.0023 -59.4541 -178.8444 62.809 177.4688 58.0785 -60.2681 177.1157 59.307 -61.7993 -59.3153 -177.1239 61.7698 -149.1923 87.1568 -29.9811 38.5566 -85.0944 157.7677 0.0126 -178.8397 172.0473 -6.8049 -56.1073 -179.2028 62.6535 176.4421 53.3466 -64.7972 60.6216 -62.4739 179.3824 -68.1263 55.6502 173.1483 57.1731 -179.0504 -61.5522 174.6038 -61.6197 55.8785 -53.8441 -174.8817 67.3687 179.796 58.7584 -58.9912 62.4502 -58.5875 -176.337 54.7102 -66.5408 176.2745 177.6148 56.3638 -60.8209 -64.8623 173.8866 56.7019 -56.2405 66.6628 -176.5142 -179.1637 -56.2604 60.5626 63.0158 -174.0808 -57.2579 71.0251 -51.3363 -168.3102 -54.3499 -176.7113 66.3148 -172.1029 65.5357 -51.4383 -53.9146 67.9593 -175.465 67.7888 -170.3374 -53.7616 -175.8622 -53.9883 62.5875 56.97 177.3875 -66.0173 178.296 -61.2865 55.3088 -64.9946 55.4229 172.0182 54.0539 -67.656 175.6068 177.1767 55.4668 -61.2704 -66.7591 171.5311 54.7939 -25.9303 154.077 152.9904 -27.0023 -179.9892 -0.3283 0.0033 179.6641 179.9861 -2.2294 -0.0063 177.7782 -0.002 179.8982 -179.673 0.2272 0.0081 179.5495 -177.8994 1.6419 179.9384 0.0039 0.0388 -179.8956 -179.9415 -0.007 0.5538 -179.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14493 LenP2D= 45239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.53D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00208 0.00512 0.00560 0.00592 0.00685 0.00859 0.00995 0.01336 0.01385 0.01533 0.01647 0.01878 0.01947 0.02108 0.02155 0.02159 0.02166 0.02181 0.02201 0.02212 0.02252 0.02283 0.02348 0.02575 0.03174 0.03617 0.04010 0.04101 0.04295 0.04339 0.04418 0.04689 0.04784 0.04842 0.04877 0.04997 0.05191 0.05373 0.05625 0.05724 0.05929 0.05970 0.06158 0.07083 0.07207 0.07525 0.07963 0.08067 0.08157 0.08183 0.08239 0.08787 0.09138 0.09239 0.09625 0.10001 0.10709 0.11320 0.11771 0.13005 0.13958 0.14404 0.15026 0.15346 0.15686 0.15943 0.15994 0.16000 0.16001 0.16003 0.16010 0.16039 0.16074 0.16362 0.16720 0.17928 0.19413 0.19807 0.21763 0.22016 0.22457 0.22626 0.23275 0.23748 0.24545 0.25173 0.25373 0.27226 0.27502 0.27707 0.28246 0.28982 0.29208 0.29418 0.29996 0.31598 0.32919 0.33507 0.33633 0.33879 0.33900 0.33951 0.33965 0.33972 0.33989 0.34005 0.34044 0.34057 0.34076 0.34106 0.34115 0.34136 0.34155 0.34172 0.34209 0.34227 0.34391 0.34567 0.34667 0.35161 0.35267 0.35282 0.35373 0.35961 0.37373 0.38837 0.40888 0.42676 0.43972 0.45448 0.46248 0.46957 0.47733 0.48757 0.50396 0.55626 0.88752 RFO step: Lambda=-1.08273373D-08. 1 2 0.00072111 0.00000037 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00009 0.00006 0.00004 0.00009 0.00007 0.00003 0.00008 0.00006 -0.00008 -0.00006 -0.00014 -0.00008 -0.00005 -0.00013 -0.00006 -0.00003 -0.00011 -0.00003 -0.00006 -0.00005 0.00001 -0.00003 -0.00001 -0.00003 -0.00007 -0.00005 -0.00142 -0.00150 -0.00147 -0.00155 0.00005 0.00005 0.00012 0.00012 0.00000 -0.00016 -0.00008 -0.00024 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00012 0.00012 0.00001 -0.00008 0.00001 -0.00008 0.00002 0.00012 0.00002 0.00013 2.41013 2.64616 2.76974 2.79868 2.80378 2.78844 2.79456 2.61934 1.92776 2.93781 2.93894 2.91713 2.10447 2.92316 2.91732 2.10361 2.93564 2.08999 2.92572 2.09906 2.09451 2.91287 2.09315 2.09068 2.12662 2.09244 2.92305 2.08851 2.09639 2.09677 2.09139 2.09054 2.12434 2.08794 2.08821 2.11703 2.84522 2.68711 2.67780 2.64970 2.06859 2.66866 2.07309 2.68255 2.06743 2.67940 2.06720 2.09246 2.07803 2.09249 2.05451 1.94231 1.95785 1.95977 2.13285 2.06267 2.08539 1.95306 1.93271 1.86047 1.97930 1.84670 1.88421 1.93559 1.91754 1.90082 1.95227 1.90033 1.85485 1.93778 1.94620 1.83818 1.92768 1.91564 1.89581 1.94971 1.90154 1.91924 1.90380 1.92418 1.86314 1.93839 1.92040 1.91842 1.91439 1.89978 1.87113 1.94591 1.94363 1.89224 1.89555 1.91525 1.86968 1.95576 1.90168 1.88785 1.93793 1.90839 1.86956 1.94389 1.91213 1.92151 1.91015 1.91754 1.85657 1.93395 1.89109 1.93689 1.92255 1.90713 1.87121 1.91465 1.91510 1.97839 1.88586 1.88396 1.88337 2.12369 2.12303 2.03646 2.05124 2.16454 2.06705 2.11327 2.05680 2.11309 2.11626 2.10868 2.05749 2.09123 2.12220 2.06975 2.08284 2.08533 2.11493 2.01327 2.17436 2.09552 1.94220 1.83432 1.94224 1.91461 1.91399 1.91499 3.13632 0.00345 -1.07700 3.13501 1.06336 1.05058 -1.06968 -3.12240 -3.02041 1.14252 -0.91020 -1.03644 3.13566 1.08566 3.03559 0.92450 -1.12549 3.07519 1.00594 -1.10080 -1.00523 -3.07448 1.10196 -2.48306 1.64243 -0.41068 0.73149 -1.42620 2.80387 -0.05533 3.08858 3.01239 -0.12689 -0.96700 -3.13427 1.12390 3.08933 0.92206 -1.10296 1.04409 -1.12317 3.13500 -1.20882 0.95943 3.04926 0.99284 -3.12209 -1.03226 3.05487 -1.06006 1.02977 -0.92676 -3.04984 1.17663 -3.13918 1.02093 -1.03579 1.10382 -1.01925 -3.07597 0.95931 -1.14516 3.10167 3.10666 1.00218 -1.03417 -1.13188 3.04683 1.01048 -0.98474 1.16321 -3.08145 3.14090 -0.99434 1.04419 1.06907 -3.06617 -1.02764 1.20967 -0.94193 -2.96862 -0.95375 -3.10534 1.15115 -3.05549 1.07610 -0.95059 -0.95679 1.15899 -3.08830 1.14637 -3.02104 -0.98515 -3.09632 -0.98055 1.05535 0.97711 3.06949 -1.16238 3.10369 -1.08712 0.96420 -1.13727 0.95511 3.00642 0.95693 -1.16001 3.09073 3.08796 0.97103 -1.06142 -1.13601 3.03024 0.99779 -0.29366 2.81881 2.84562 -0.32509 3.13436 0.00157 0.02022 -3.11258 -3.12924 -0.03023 -0.01700 3.08200 -0.00762 3.13720 3.12489 -0.01348 0.00127 3.12885 -3.09895 0.02864 3.14127 -0.00862 -0.00345 3.12984 -3.13896 0.01174 0.01688 -3.11560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.004811 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964441e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 15 21 22 10 13 14 7 15 38 6 7 9 23 8 10 24 11 25 12 26 27 13 28 29 30 31 12 32 33 34 35 36 37 39 40 41 16 17 18 19 42 20 43 21 44 21 45 46 47 48 1.2754 1.4003 1.4656 1.4811 1.4838 1.4757 1.4788 1.3861 1.0201 1.5546 1.5552 1.5437 1.1136 1.5469 1.5438 1.1132 1.5535 1.106 1.5482 1.1108 1.1084 1.5414 1.1076 1.1063 1.1254 1.1073 1.5468 1.1052 1.1094 1.1096 1.1067 1.1063 1.1241 1.1049 1.105 1.1203 1.5056 1.4219 1.4171 1.4022 1.0947 1.4122 1.097 1.4195 1.094 1.4179 1.0939 1.1073 1.0996 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 10 10 13 7 7 15 6 6 6 7 7 9 5 5 5 8 8 10 4 4 4 5 5 11 6 6 6 12 12 26 5 5 5 13 13 28 3 3 3 6 6 30 7 7 7 12 12 32 8 8 8 11 11 34 3 3 3 9 9 36 3 3 3 39 39 40 1 1 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 2 2 2 46 46 47 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 13 14 14 15 38 38 7 9 23 9 23 23 8 10 24 10 24 24 5 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 9 36 37 36 37 37 39 40 41 40 41 41 4 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 46 47 48 47 48 48 117.7188 111.2814 112.1694 112.2764 122.2004 118.1835 119.4867 111.9025 110.7366 106.597 113.4048 105.8078 107.9577 110.9003 109.867 108.9099 111.8583 108.8801 106.2746 111.0253 111.5105 105.3213 110.4485 109.7565 108.6217 111.7104 108.9495 109.9641 109.0795 110.2472 106.7505 111.0612 110.0302 109.9185 109.6872 108.8497 107.2066 111.4917 111.3589 108.4168 108.6086 109.737 107.1263 112.0551 108.9575 108.1656 111.036 109.3443 107.1191 111.3766 109.5569 110.0943 109.4409 109.8683 106.3749 110.8056 108.3501 110.9725 110.1561 109.2733 107.2139 109.7003 109.7247 113.3487 108.0546 107.9461 107.9121 121.6744 121.6386 116.6869 117.5249 124.025 118.4299 121.0844 117.8436 121.07 121.2536 120.8223 117.8813 119.8177 121.5918 118.5903 119.3392 119.483 121.1728 115.3553 124.5792 120.0637 111.2827 105.1028 111.2857 109.6971 109.6576 109.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 22 22 21 21 21 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 15 15 15 38 38 38 7 7 38 38 7 7 7 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 7 7 7 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 4 4 4 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 1 1 4 4 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 22 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 46 47 48 6 30 31 6 30 31 9 36 37 9 36 37 39 40 41 39 40 41 5 11 25 5 11 25 1 16 1 16 8 10 24 8 10 24 8 10 24 4 11 25 4 11 25 4 11 25 13 28 29 13 28 29 13 28 29 12 26 27 12 26 27 12 26 27 3 30 31 3 30 31 3 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 3 36 37 3 36 37 3 36 37 8 34 35 8 34 35 8 34 35 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 2 20 2 20 2 19 2 179.7077 0.2023 -61.7152 179.6136 60.9148 60.1963 -61.2849 -178.8971 -173.0766 65.4422 -52.17 -59.3878 179.655 62.1998 173.9437 52.9865 -64.4687 176.1992 57.6386 -63.0681 -57.6118 -176.1723 63.121 -142.296 94.0763 -23.5594 41.8635 -81.7642 160.6001 -3.1691 176.9604 172.6189 -7.2516 -55.4039 -179.5802 64.395 177.0067 52.8304 -63.1943 59.8228 -64.3535 179.6217 -69.2608 54.9722 174.7095 56.8858 -178.8812 -59.1438 175.031 -60.736 59.0013 -53.1019 -174.7455 67.4145 -179.8645 58.4919 -59.3481 63.2429 -58.4007 -176.2407 54.964 -65.6134 177.712 177.9982 57.4208 -59.2539 -64.8527 174.5699 57.8953 -56.4231 66.6421 -176.5551 179.9588 -56.976 59.8268 61.2524 -175.6824 -58.8797 69.3069 -53.9692 -170.0906 -54.6471 -177.9232 65.9554 -175.0664 61.6575 -54.4639 -54.8216 66.4004 -176.9501 65.6799 -173.0982 -56.4486 -177.4079 -56.186 60.4635 55.989 175.8719 -66.5917 177.8329 -62.2843 55.2522 -65.1575 54.7254 172.2618 54.8297 -66.4599 177.0888 176.9269 55.6373 -60.814 -65.0868 173.6236 57.1723 -16.7441 161.592 163.1264 -18.5375 179.5832 0.0876 1.1513 -178.3444 -179.292 -1.7228 -0.9699 176.5993 -0.4338 179.7509 179.0455 -0.7698 0.0751 179.2725 -177.5634 1.634 179.9808 -0.4897 -0.1984 179.3311 -179.8506 0.6658 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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2.849392 8.013560 4.392333 1.478824 1.555211 2.576682 0.000000 5.658951 9.615550 3.873641 3.707410 2.554496 1.546879 3.003379 0.000000 4.513299 8.546673 2.490417 3.010009 1.543677 2.549350 2.590152 3.921462 0.000000 6.595878 10.008657 1.481063 4.495884 2.535989 1.543770 3.930947 2.560126 2.924778 0.000000 3.566992 8.743156 5.287301 2.506979 2.553451 2.993330 1.553479 2.556435 3.949593 4.417458 0.000000 4.735758 8.915294 5.061700 3.117382 2.988466 2.561569 2.571085 1.548218 4.442193 3.937093 1.546802 0.000000 6.054680 9.650193 1.483759 4.433743 2.543426 2.946833 3.947828 4.369407 1.541399 2.447505 5.095510 5.311607 0.000000 8.179357 10.860249 1.475655 6.205099 4.349191 3.821816 5.842705 5.010833 3.816464 2.453674 6.671576 6.346526 2.457454 0.000000 1.275388 5.740866 5.946631 1.386090 3.725618 4.493232 2.508536 5.028345 3.977133 5.844950 3.387218 4.217093 5.477294 7.398040 0.000000 2.430649 4.239261 6.595560 2.462246 4.864502 5.371692 3.855114 5.986187 4.889136 6.642440 4.682310 5.210734 6.275143 7.979448 1.505615 0.000000 2.857564 3.679482 8.001575 3.724295 6.157085 6.736398 4.999553 7.238397 6.188633 8.044076 5.669067 6.295751 7.609914 9.382528 2.503515 1.421949 0.000000 3.712776 3.757585 6.158552 2.947464 5.052022 5.255723 4.410315 6.034946 4.893459 6.346566 5.318676 5.519322 6.061551 7.432634 2.581197 1.417053 2.438969 0.000000 4.253293 2.382897 8.869567 4.905530 7.322092 7.762283 6.271493 8.305994 7.243081 9.000828 6.942372 7.409164 8.573958 10.181057 3.808735 2.459025 1.402163 2.820992 0.000000 4.882506 2.494960 7.244408 4.351243 6.423162 6.518241 5.819391 7.283090 6.172733 7.518736 6.667916 6.767380 7.231292 8.409934 3.870446 2.465499 2.827092 1.412159 2.458068 0.000000 5.096226 1.400267 8.540485 5.159732 7.439175 7.670767 6.619366 8.327320 7.240354 8.773057 7.375905 7.615854 8.412305 9.749193 4.346167 2.842212 2.441422 2.442702 1.419526 1.417897 0.000000 7.496222 1.465606 9.787430 7.228883 9.284970 9.270047 8.702479 9.997677 8.942717 10.158452 9.476182 9.470364 9.868791 10.785056 6.638051 5.147820 4.893063 4.300746 3.727288 2.889618 2.453136 0.000000 4.799568 9.843812 3.320584 3.421797 1.113640 2.155472 2.145339 2.748679 2.164066 2.766392 2.740134 3.298934 2.788823 4.545731 4.543935 5.811799 7.033102 6.116548 8.262916 7.501886 8.470849 10.373988 0.000000 5.115931 8.041336 2.715975 2.810229 2.185788 1.113178 2.846982 2.178627 2.807697 2.141395 3.396281 2.835521 3.317607 4.039205 4.145799 4.745386 6.138221 4.410540 7.032792 5.585814 6.799775 8.264290 3.079643 0.000000 2.414720 8.247267 5.012481 2.067470 2.191959 3.528289 1.105977 3.985219 2.835629 4.722256 2.175713 3.512134 4.259360 6.421810 2.553107 4.022757 4.988010 4.804278 6.331627 6.196664 6.849416 9.051221 2.463024 3.863648 0.000000 6.163750 10.608642 4.150825 4.433551 2.831136 2.177747 3.414183 1.110771 4.223623 2.774454 2.838564 2.180612 4.512254 5.147954 5.714665 6.821867 8.043957 6.980608 9.187218 8.275125 9.291886 11.035483 2.564374 3.091796 4.205581 0.000000 6.543892 9.892547 4.176416 4.483884 3.516811 2.189080 4.009753 1.108361 4.731372 2.803988 3.518043 2.193889 4.981686 5.122255 5.797631 6.575436 7.831312 6.448351 8.786935 7.580290 8.677005 10.150899 3.768043 2.500391 5.038635 1.780986 0.000000 4.265384 8.761616 3.444367 3.347465 2.186577 3.511170 2.832553 4.730279 1.107647 3.916888 4.257619 5.066903 2.180168 4.628006 4.013909 5.024958 6.184232 5.246697 7.296895 6.523038 7.447982 9.274026 2.487283 3.833943 2.628080 4.901900 5.642347 0.000000 4.283560 7.545883 2.772120 2.670895 2.184169 2.853096 2.836989 4.280698 1.106342 3.361394 4.271291 4.653525 2.168370 4.097302 3.522809 4.143490 5.476034 3.946584 6.406921 5.158344 6.277030 7.879947 3.086873 2.660133 3.183299 4.820659 4.970262 1.782102 0.000000 7.026652 10.972850 2.161951 5.108583 2.819461 2.181372 4.244909 2.770215 3.344252 1.125352 4.563700 4.200750 2.742231 2.786924 6.441592 7.405191 8.774102 7.258987 9.820550 8.492294 9.698844 11.192182 2.582035 3.075324 4.902374 2.513877 3.113007 4.143144 4.051860 0.000000 7.372566 10.269077 2.110876 5.155640 3.499865 2.182612 4.748554 2.803821 3.929350 1.107271 5.048873 4.249646 3.396135 2.628937 6.519606 7.176270 8.581578 6.734402 9.444759 7.799159 9.100493 10.300213 3.781043 2.459320 5.642939 3.120323 2.591546 4.967486 4.186854 1.796204 0.000000 3.131072 8.393266 6.280900 2.705453 3.505925 3.996226 2.179509 3.521630 4.758794 5.471127 1.105189 2.200298 6.034516 7.696781 3.157957 4.407267 5.165740 5.256280 6.453388 6.537334 7.050806 9.253409 3.748382 4.220044 2.506817 3.851821 4.367171 4.943844 4.944389 5.665031 6.064857 0.000000 4.218828 9.785154 5.536021 3.438377 2.819489 3.398789 2.172223 2.836582 4.239478 4.600027 1.109361 2.181761 5.236411 6.829005 4.265075 5.653349 6.596157 6.338005 7.914684 7.709912 8.406753 10.540044 2.543735 4.073827 2.449301 2.667638 3.848294 4.414398 4.801380 4.470836 5.299349 1.781551 0.000000 4.587185 8.004826 5.263599 2.845169 3.420548 2.857405 2.865585 2.185902 4.676295 4.282789 2.183159 1.109559 5.616647 6.573545 3.857080 4.578519 5.651199 4.757422 6.644003 5.907112 6.754842 8.514790 4.012918 2.680970 3.869883 3.095997 2.503832 5.369482 4.622864 4.791580 4.467607 2.507896 3.095467 0.000000 5.468527 9.652928 5.990960 4.112574 3.987055 3.518826 3.525767 2.190699 5.486124 4.743203 2.186550 1.106716 6.291351 7.192239 5.077940 6.055854 7.019674 6.431062 8.119543 7.623132 8.388623 10.237782 4.106086 3.845724 4.340417 2.495465 2.537993 6.066672 5.751657 4.859442 4.934814 2.545783 2.498733 1.774351 0.000000 6.515270 9.646596 2.111606 5.051618 3.503601 3.944613 4.765236 5.420917 2.185149 3.394138 6.042931 6.313037 1.106264 2.638132 5.933844 6.570176 7.858173 6.252582 8.721379 7.302418 8.480264 9.789542 3.807727 4.126094 4.962427 5.612913 5.986341 2.535577 2.473347 3.741751 4.209216 6.916653 6.229598 6.524781 7.325807 0.000000 6.513672 10.639477 2.158526 5.065058 2.841421 3.376040 4.277396 4.567113 2.187119 2.743957 5.266202 5.573731 1.124145 2.776933 6.108715 7.074206 8.371956 7.008408 9.423759 8.234381 9.367360 10.923190 2.624204 4.027101 4.455058 4.431358 5.241229 2.485177 3.094589 2.557571 3.738861 6.250472 5.167212 6.073868 6.451450 1.795434 0.000000 3.228190 6.281968 4.374863 1.020118 2.704624 2.809381 2.156977 3.488517 3.149719 4.138365 2.987831 3.088261 4.370786 5.803819 2.086591 2.608519 3.978639 2.596594 4.959128 3.939494 4.944635 6.785747 3.752052 2.175702 2.971697 4.391742 4.058784 3.759015 2.611114 4.924762 4.627573 3.301160 3.981925 2.567905 4.118002 4.970189 5.141095 0.000000 8.465062 10.782366 2.120746 6.605273 4.942015 4.612903 6.379871 5.931970 4.085366 3.406467 7.382218 7.172767 2.692209 1.104884 7.679750 8.144979 9.513172 7.520778 10.230955 8.400493 9.734091 10.640728 5.215776 4.692104 6.863844 6.128472 6.091207 4.771620 4.219655 3.798124 3.634751 8.361398 7.587484 7.324097 8.083510 2.394191 3.127296 6.212347 0.000000 8.754414 11.017571 2.121159 6.634963 4.938792 4.083311 6.371401 5.101247 4.604736 2.689208 7.054810 6.492197 3.410335 1.105022 7.874218 8.354024 9.769509 7.689772 10.494276 8.582049 9.963053 10.837270 5.206705 4.161945 7.080798 5.319966 4.971045 5.522934 4.756462 3.140411 2.384622 8.072065 7.278942 6.631882 7.269636 3.641859 3.790056 6.094097 1.788470 0.000000 8.676452 11.834168 2.177825 6.799698 4.661981 4.252414 6.212477 5.271081 4.245923 2.793609 6.940059 6.676114 2.797672 1.120270 8.013529 8.742713 10.137434 8.319786 11.021388 9.370050 10.679369 11.822205 4.587386 4.713867 6.708898 5.168900 5.429683 4.919841 4.762635 2.659849 3.045620 8.009455 6.919045 7.067781 7.437207 3.059614 2.649390 6.512717 1.799595 1.799318 0.000000 2.497658 4.560801 8.505683 4.001354 6.368497 7.104012 5.058406 7.493073 6.502305 8.470967 5.606065 6.429303 7.994391 9.925279 2.654545 2.161992 1.094655 3.420824 2.179127 3.921360 3.442353 5.866165 7.121504 6.648958 4.863183 8.196992 8.176185 6.360776 5.937480 9.093837 9.083455 4.958880 6.430090 5.910650 7.068263 8.295351 8.645181 4.479562 10.098418 10.377158 10.596182 0.000000 4.071983 4.643105 5.139800 2.681770 4.369965 4.414322 4.034004 5.336398 4.145580 5.378913 5.026895 5.073585 5.169456 6.379162 2.838328 2.191933 3.443558 1.097037 3.917044 2.155600 3.424472 4.936740 5.473331 3.505624 4.581203 6.294786 5.699588 4.671113 3.153599 6.342443 5.729620 5.190105 6.016698 4.360352 6.058498 5.373821 6.164813 2.067018 6.481299 6.603964 7.294555 4.337957 0.000000 4.923054 2.560904 9.941654 5.869756 8.305336 8.794683 7.178788 9.279720 8.242621 10.061406 7.775880 8.299759 9.600669 11.259150 4.687228 3.458629 2.184078 3.914771 1.094033 3.438988 2.167562 4.023657 9.207060 8.092168 7.155901 10.138269 9.772172 8.225812 7.436069 10.857349 10.516749 7.186258 8.715341 7.546525 8.944879 9.734394 10.423569 5.991659 11.297326 11.585354 12.088052 2.540260 5.010514 0.000000 5.838790 2.787353 7.212751 5.007004 6.828382 6.743663 6.436497 7.579329 6.484967 7.577469 7.307793 7.238068 7.354641 8.245612 4.749078 3.448840 3.920772 2.170578 3.456701 1.093912 2.193807 2.587335 7.934364 5.730603 6.908981 8.605364 7.755067 6.943803 5.418796 8.616908 7.742245 7.291323 8.351427 6.347247 8.109725 7.349044 8.417552 4.426573 8.172392 8.319127 9.269446 5.014813 2.463778 4.349561 0.000000 7.532598 2.133587 9.320493 7.169068 9.049813 9.074233 8.610972 9.952569 8.536639 9.840592 9.534464 9.566863 9.363359 10.239316 6.645936 5.207024 5.126668 4.232352 4.098017 2.881092 2.780922 1.107293 10.139610 8.076684 8.933495 10.967351 10.133107 8.848682 7.447061 10.881251 10.010666 9.415926 10.567180 8.667216 10.416316 9.175338 10.435914 6.715288 9.997432 10.326256 11.286392 6.133135 4.726700 4.519389 2.380688 0.000000 8.419460 2.048669 10.873213 8.280766 10.373468 10.363676 9.756795 11.065970 10.024973 11.253010 10.502488 10.501544 10.950175 11.847982 7.627759 6.125368 5.712489 5.366052 4.431188 3.961308 3.327475 1.099642 11.458626 9.355085 10.077470 12.108204 11.202515 10.329189 8.961495 12.289878 11.378536 10.230801 11.568560 9.530280 11.236854 10.844124 12.005708 7.861400 11.677528 11.885205 12.893039 6.609452 6.033028 4.486197 3.681268 1.804468 0.000000 7.605167 2.133638 9.478093 7.063779 9.063219 8.873857 8.528051 9.512574 8.839149 9.749080 9.190907 9.013729 9.714806 10.454994 6.637335 5.195150 5.123246 4.221577 4.097320 2.872758 2.775334 1.107311 10.164607 7.825686 9.002324 10.584062 9.559707 9.290954 7.787856 10.806656 9.786969 9.003868 10.279613 8.005976 9.734628 9.714003 10.779029 6.500838 10.384831 10.407495 11.506412 6.136410 4.731551 4.524646 2.384909 1.810293 1.804726 0.000000 0.4320927 0.1274813 0.1116728 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14392 LenP2D= 44715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.737588186655 -959.777761244937 -0.040173058282 -960.027863281455 -0.250102036518 -957.948284078678 2.079579202777 -959.907330208637 -1.959046129959 -960.164802403010 -0.257472194372 -960.174828498422 -0.010026095412 -960.175730014880 -0.000901516458 -960.176286054853 -0.000556039973 -960.176303658394 -0.000017603541 -960.176029842299 0.000273816095 -960.176035492697 -0.000005650398 -960.176032491627 0.000003001070 -960.176037604867 -0.000005113239 -960.176037854294 -0.000000249428 -960.176037858282 -0.000000003988 -960.176037858352 -0.000000000070 -960.176037858385 -0.000000000033 -960.176037858397 -0.000000000012 -960.176037858 19 9.567479867972e+02 -5.891464975889e+03 2.146958593018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. -8.80459383e-01 -1.54279236e+00 -1.00288456e+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 8 8 7 7 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 -0.009502274 0.053816142 0.035980832 0.032849723 0.009944453 -0.002414924 0.002484485 -0.006381086 -0.002252517 0.004929885 -0.004889000 0.003496345 0.004547128 -0.006914095 0.000482664 -0.009253249 0.005998396 -0.001385719 -0.010652126 0.010094390 0.004279393 0.000247341 -0.002558660 -0.001369019 -0.000465916 0.002013033 -0.000155520 0.015464738 -0.002586172 -0.001293072 -0.002128576 0.006138574 -0.003927084 -0.000089900 0.001659931 -0.001944788 0.013822509 -0.001055994 0.000851501 0.005899039 -0.009190713 -0.002912629 0.003366327 -0.036232651 -0.028207378 -0.040985361 0.008904501 0.002856506 0.025920577 0.005855436 -0.001927522 0.011177461 -0.020124802 -0.006430322 0.011963383 0.014181923 0.001656142 -0.020351153 -0.011429160 0.000678475 -0.011092225 -0.007965947 -0.000620327 0.013085817 -0.015075758 -0.005481631 -0.005387938 0.005453054 -0.000107688 0.005861403 -0.006466032 -0.001261271 0.002930632 0.002022296 0.005846725 -0.007222285 0.002843616 0.002669127 -0.002165243 -0.003766451 -0.006847598 0.000819367 0.002791639 0.006995226 0.004656832 -0.003192259 -0.001657744 -0.011837686 0.010238296 0.002570316 -0.001545832 -0.004656365 -0.004723882 0.005112100 0.002928276 0.003368063 -0.005968918 0.003940921 0.003123917 0.006970599 -0.002941788 -0.003041423 -0.000147651 0.005180223 -0.004924718 -0.001435135 -0.006881973 0.002062283 -0.012619329 0.008152984 0.004910544 0.003103989 -0.003177060 -0.003306851 0.001341828 -0.003385358 0.005312920 -0.000644729 -0.001015691 -0.006447966 -0.013988233 0.004765502 0.003411348 -0.004482380 0.004405605 0.002823174 -0.006650045 -0.000815182 0.001837275 0.006186083 -0.000103270 -0.001120523 0.004714680 -0.005362485 -0.001557541 -0.006867870 -0.004544126 0.004023872 0.006063546 0.002163054 -0.000391750 -0.008035415 -0.002780168 -0.003525244 0.053816142 0.010308790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.197539030087 -960.197589671875 -0.000050641788 -960.197589696464 -0.000000024589 -960.197589799724 -0.000000103260 -960.197589922208 -0.000000122485 -960.197589933192 -0.000000010984 -960.197589933496 -0.000000000304 -960.197589933545 -0.000000000049 -960.197589933564 -0.000000000020 -960.197589934 9 9.553100448710e+02 -5.837662774663e+03 2.121016340037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799385 -18.717420 -14.014256 -13.986643 -9.989316 -9.971814 -9.956436 -9.929503 -9.919331 -9.916032 -9.915145 -9.914075 -9.913616 -9.909527 -9.906515 -9.905805 -9.901355 -9.901217 -9.892642 -9.891712 -9.887805 -9.887451 -0.975188 -0.930287 -0.841446 -0.834076 -0.781458 -0.752241 -0.702198 -0.699801 -0.685062 -0.682715 -0.656374 -0.638951 -0.621215 -0.578507 -0.563712 -0.556768 -0.547750 -0.541426 -0.524463 -0.498939 -0.494192 -0.487869 -0.462528 -0.437065 -0.428782 -0.418943 -0.418601 -0.415670 -0.406602 -0.402949 -0.395879 -0.392592 -0.385629 -0.379446 -0.375029 -0.362968 -0.359790 -0.353426 -0.345994 -0.341958 -0.338562 -0.333756 -0.328443 -0.323877 -0.318383 -0.311672 -0.308412 -0.301976 -0.294284 -0.285609 -0.283699 -0.277593 -0.276088 -0.256216 -0.252472 -0.232822 -0.205289 -0.198026 -0.190214 -0.162169 -0.059309 -0.042029 0.023380 0.036543 0.046232 0.073405 0.085192 0.085605 0.087500 0.096006 0.098667 0.105773 0.109966 0.115525 0.120133 0.128846 0.133216 0.137068 0.141000 0.145351 0.148349 0.152011 0.155296 0.159624 0.163183 0.166476 0.168108 0.171830 0.177740 0.179794 0.183061 0.185228 0.189257 0.194296 0.196413 0.198557 0.202140 0.205856 0.214117 0.220458 0.221375 0.225848 0.226792 0.228477 0.234056 0.241251 0.254079 0.258076 0.267386 0.269579 0.273673 0.281263 0.283985 0.290491 0.293876 0.299988 0.303037 0.304065 0.313724 0.320122 0.334253 0.337072 0.341789 0.344162 0.350488 0.352191 0.361844 0.365985 0.369387 0.373694 0.378580 0.385783 0.387800 0.394257 0.403099 0.407901 0.413304 0.417067 0.420740 0.425547 0.431110 0.439140 0.442644 0.457347 0.467859 0.473157 0.481425 0.483121 0.495311 0.497015 0.504181 0.512730 0.521874 0.531640 0.544162 0.550023 0.563260 0.577825 0.590748 0.614700 0.622743 0.636143 0.643771 0.648946 0.661328 0.693493 0.705221 0.727349 0.749318 0.762560 0.773604 0.781374 0.789781 0.795174 0.822559 0.836380 0.850472 0.859905 0.874029 0.879622 0.902725 0.909812 0.922285 0.927315 0.941672 0.948676 0.967807 0.974892 0.977284 0.996756 1.005753 1.015716 1.030191 1.036939 1.042135 1.045661 1.051281 1.070713 1.074881 1.087251 1.104981 1.115777 1.123555 1.132537 1.137513 1.152747 1.166305 1.168337 1.183563 1.195215 1.203661 1.209302 1.212850 1.217347 1.253380 1.269087 1.286351 1.310965 1.352807 1.402201 1.436656 1.475203 1.499230 1.530174 1.575051 1.588921 1.729553 1.772777 22.282880 22.461740 22.504529 22.508047 22.564095 22.569750 22.578920 22.585277 22.598308 22.621198 22.650724 22.667876 22.678653 22.694002 22.707445 22.716520 22.724580 22.782183 31.534257 31.547755 41.549686 41.584261 29.116437 29.117780 22.044895 22.049326 15.957012 15.957173 15.958297 15.958803 15.954617 15.957513 15.958270 15.954462 15.953633 15.957441 15.954370 15.954440 15.957696 15.957153 15.957681 15.958149 15.956531 15.957147 2.542301 2.420354 1.738542 2.006199 1.546093 1.453054 1.459110 1.569610 1.540815 1.594919 1.513944 1.637727 1.475478 1.602185 1.553968 1.465869 1.449771 1.369738 1.575267 1.340247 1.247316 1.282733 1.588998 1.314083 1.284792 1.114128 1.161896 1.061963 1.148121 1.183620 1.197669 1.123213 1.302314 1.281304 1.236364 1.226893 1.173453 1.647178 1.156577 1.190998 1.560506 1.268266 1.360134 1.392570 1.396088 1.738441 1.306638 1.229875 1.323455 1.506374 1.674287 1.186788 1.567892 1.528783 1.404130 1.145024 2.020053 1.744583 2.323940 1.649563 1.775857 1.416042 1.982479 1.750736 1.466548 1.154220 1.111761 1.162577 1.141121 1.314982 1.232775 1.513813 1.236150 1.411090 1.243152 1.523360 1.109967 1.044766 1.311889 1.291318 1.417437 1.331201 1.338471 1.366905 1.191024 1.463046 1.257380 1.521383 1.303016 1.233554 1.362190 1.397972 1.355783 1.426101 1.527664 1.544148 1.447296 1.682478 1.220886 1.291422 1.351200 1.157090 1.178042 1.598762 1.537583 1.481861 1.602105 1.546744 1.712690 1.558740 1.559906 1.652798 1.551690 1.832270 1.492322 1.701211 1.567590 1.668124 1.511874 1.695281 1.613174 1.766349 1.655549 1.536624 1.688083 1.748854 1.503344 1.964209 1.884885 1.653204 1.979987 1.998115 1.921303 1.846718 1.781421 1.887099 1.896653 2.081660 1.956895 1.968169 2.025860 1.826621 2.159129 2.357932 1.969654 2.199372 2.144975 2.345581 2.373698 1.898100 2.006528 2.305101 1.753357 2.362089 2.448082 2.302385 2.043629 2.224892 2.283110 2.130500 3.231547 2.347851 1.966595 2.161095 2.063859 2.394560 2.163698 2.609675 2.303693 2.275143 2.355683 2.494369 2.286068 2.383066 2.760128 2.810420 2.423087 2.846271 2.665456 2.691155 2.724575 2.818384 2.813174 2.805489 2.955352 2.892521 2.996311 2.730993 2.918412 2.892016 2.938402 2.811146 2.857571 2.572563 2.584131 3.063790 2.972632 2.615878 2.802501 2.871143 2.835535 2.808013 2.875674 2.923023 2.778179 2.656306 2.694124 2.696323 2.654230 2.771152 2.751417 2.738315 2.757333 2.726581 2.648838 2.723893 2.900252 2.936633 2.782148 2.985889 2.998498 2.976743 3.327016 3.507239 3.656867 3.432217 5.158614 5.384663 57.410364 57.415616 57.402986 57.397485 57.400683 57.407065 57.405754 57.406912 57.411888 57.408151 57.397748 57.391316 57.365051 57.390281 57.393323 57.392749 57.392397 57.382276 80.073546 80.072591 105.841817 105.843858 9.553100448710D+02 PT8980.100S 2017-05-15T20:40:25.000+02:00 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 O O N N 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 -0.250330 -0.231471 -0.027506 -0.423116 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13251 0.85921 0.97004 0.86433 1.29934 1.03545 1.04366 0.46342 0.28477 0.33801 1.13233 0.85936 0.94617 0.90032 1.11198 1.04885 1.26779 0.33026 0.22324 0.43943 1.15941 0.83088 0.83299 0.74103 1.13111 0.95448 0.92342 0.31833 0.09527 0.05888 1.15915 0.83110 0.81982 0.73720 0.96471 1.06463 1.08151 0.13648 0.30072 0.33574 1.17432 0.81404 0.71859 0.59161 0.88326 0.87041 0.86631 0.09719 0.03198 0.03555 1.17432 0.81403 0.72208 0.54824 0.87642 0.87645 0.86686 0.10839 0.00026 0.06279 1.17436 0.81405 0.72660 0.61983 0.77891 0.87123 0.93880 -0.00951 0.03998 0.12824 1.17429 0.81420 0.72084 0.64345 0.88514 0.87567 0.89693 0.14927 0.11557 0.17650 1.17427 0.81414 0.72153 0.64550 0.88854 0.88064 0.89936 0.13282 0.10018 0.18769 1.17435 0.81410 0.72819 0.66921 0.89404 0.85723 0.87413 0.16479 0.14088 0.15904 1.17430 0.81417 0.72320 0.64122 0.92326 0.88098 0.85378 0.21235 0.15235 0.05486 1.17429 0.81424 0.72155 0.62932 0.88423 0.89061 0.88088 0.15354 0.14717 0.13126 1.17435 0.81417 0.72973 0.63849 0.90349 0.90489 0.81462 0.15739 0.16963 0.09378 1.17430 0.81430 0.73509 0.68380 0.86589 0.86277 0.94691 0.16221 0.14816 0.22927 1.17452 0.81401 0.78861 0.24335 0.88142 0.83127 0.78173 0.09994 0.09960 0.13370 1.17433 0.81390 0.74904 0.48174 0.90564 0.89226 0.81565 -0.09815 -0.18378 0.17560 1.17441 0.81401 0.75518 0.56156 0.91023 0.93169 0.76254 0.03205 0.19162 0.21034 1.17438 0.81398 0.74859 0.57556 0.92954 0.90237 0.77704 0.16530 0.04143 0.22557 1.17434 0.81409 0.74894 0.55479 0.94981 0.88139 0.79786 0.14435 0.06902 0.22128 1.17431 0.81411 0.74509 0.52751 0.89835 0.91977 0.82098 0.01877 0.17858 0.27141 1.17449 0.81402 0.77928 0.31144 0.80750 0.89889 0.81515 -0.00784 -0.07826 0.15484 1.17435 0.81432 0.74849 0.68793 0.98078 0.72672 0.92784 0.23394 0.07444 0.16891 0.51382 0.28702 0.51683 0.28198 0.51179 0.22875 0.51290 0.28907 0.51461 0.28742 0.51248 0.28512 0.51251 0.27291 0.50909 0.31680 0.51650 0.26839 0.51301 0.25177 0.51311 0.29027 0.51411 0.28323 0.51462 0.27826 0.51666 0.26928 0.51009 0.31662 0.49869 0.20070 0.51335 0.26292 0.51350 0.26332 0.50888 0.30459 0.50947 0.21341 0.51750 0.27187 0.51115 0.23517 0.51551 0.24359 0.51158 0.26557 0.51278 0.23954 0.51165 0.26623 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 O O N N 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 -0.290745 -0.259737 -0.045789 -0.431071 -0.083274 -0.049827 -0.082482 -0.451846 -0.444676 -0.475970 -0.430470 -0.427105 -0.400532 -0.622695 0.151861 0.273763 -0.343634 -0.353759 -0.355882 -0.368882 0.330507 -0.537718 0.199154 0.201184 0.259465 0.198026 0.197972 0.202399 0.214579 0.174112 0.215101 0.235225 0.196617 0.202657 0.207116 0.214060 0.173289 0.300606 0.223725 0.223177 0.186534 0.277118 0.210627 0.253676 0.240894 0.222851 0.247680 0.222117 0.00000 -7.71332933e-01 -1.63923666e+00 -1.12997801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9605 -4.1665 -2.8721 5.4270 -119.3057 -129.5870 -135.2774 -13.3717 -6.2821 -1.8851 8.7509 -1.5303 -7.2207 -13.3717 -6.2821 -1.8851 47.2174 -27.8849 0.3430 51.9369 -51.3981 -13.5713 3.8164 -8.6518 -19.7368 18.3997 -9533.5914 -2436.7403 -1004.0595 -113.4282 -142.2053 -24.0773 4.5515 -49.0708 22.7791 -1683.8449 -1784.8425 -585.4776 137.7161 -78.3252 32.5703 0 -960.1975899 5.668E-9 1.294E-5 6.5061122,-1.1377198,-5.3683924,-9.9414962,-4.6705809,-1.4015587 C01 [X(C18H26N2O2)] -0.7713329 -1.6392367 -1.129978 @ -0.000000115 0.000008489 -0.000011916 0.000010646 0.000039019 0.000004005 -0.000041582 0.000011614 0.000029051 0.000005760 0.000004948 -0.000005039 0.000001441 0.000001794 -0.000000047 -0.000002428 -0.000001142 -0.000001595 -0.000002940 0.000002371 -0.000007567 -0.000007415 -0.000017257 0.000000492 0.000008382 0.000009290 0.000008504 0.000013682 -0.000037208 0.000032306 -0.000003146 -0.000009212 -0.000007265 -0.000003214 -0.000012391 -0.000010323 0.000004010 -0.000018451 -0.000028283 0.000046557 0.000025507 0.000013637 -0.000013552 0.000018429 -0.000006408 0.000002317 -0.000019848 -0.000018698 0.000004139 0.000018780 -0.000008595 -0.000016576 0.000021180 0.000002877 -0.000002040 0.000015161 -0.000006886 0.000028749 -0.000000844 -0.000000245 -0.000011034 -0.000008898 -0.000013636 -0.000007506 -0.000034629 -0.000010426 0.000000267 -0.000000583 -0.000002250 0.000001329 -0.000008069 0.000003815 0.000000591 0.000008142 -0.000010422 -0.000006060 -0.000011371 -0.000003604 -0.000006075 -0.000018308 -0.000001395 0.000002583 0.000010670 0.000003387 0.000002129 0.000005166 0.000004386 -0.000004017 -0.000002168 0.000005807 -0.000002163 -0.000012186 0.000009829 -0.000003922 -0.000000833 -0.000016984 -0.000005590 -0.000001797 -0.000013421 -0.000005393 -0.000012299 -0.000010033 -0.000008390 -0.000013021 -0.000011823 0.000006726 0.000008055 0.000017369 0.000003180 0.000009061 0.000015322 -0.000002736 -0.000000837 -0.000005803 0.000004128 -0.000003297 0.000025324 0.000000171 -0.000013417 0.000020024 -0.000004291 -0.000007286 0.000020761 -0.000001600 0.000010655 -0.000017434 0.000001716 0.000000172 0.000005545 0.000001960 0.000010808 -0.000014598 -0.000003358 0.000000820 0.000004801 0.000005871 0.000011947 0.000008358 0.000005447 0.000008397 0.000004152 0.000003361 0.000004877 0.000004945 276.2047999999998 AuxInfo=1/0/N:14,22,12,8,11,17,18,19,20,9,13,10,16,6,21,5,7,15,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s3s6;s7;s8s11;s3s9;s3;s1s4;s15;s16;s16;s17;s18;s2s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000051596 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:14,22,12,8,11,17,18,19,20,9,13,10,16,6,21,5,7,15,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s3s6;s7;s8s11;s3s9;s3;s1s4;s15;s16;s16;s17;s18;s2s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5913.inp" -scrdir="/scratch/" chk=000051596-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 000051596 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000067 0.082953 0.024964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.685813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.1388210442 272 632 272 82 82 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,22,12,8,11,17,18,19,20,9,13,10,16,6,21,5,7,15,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s3s6;s7;s8s11;s3s9;s3;s1s4;s15;s16;s16;s17;s18;s2s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440834 0.000000 6.729868 9.724498 0.000000 2.324732 6.548720 4.735505 0.000000 4.220925 8.798228 2.940200 2.501181 0.000000 5.248907 8.962278 2.500422 3.111554 1.554613 0.000000 2.849391 8.013560 4.392333 1.478824 1.555212 2.576682 0.000000 5.658952 9.615550 3.873641 3.707410 2.554496 1.546880 3.003380 0.000000 4.513299 8.546673 2.490416 3.010009 1.543677 2.549350 2.590152 3.921462 0.000000 6.595879 10.008657 1.481063 4.495884 2.535989 1.543770 3.930947 2.560126 2.924778 0.000000 3.566992 8.743156 5.287300 2.506979 2.553450 2.993330 1.553479 2.556435 3.949593 4.417458 0.000000 4.735757 8.915294 5.061699 3.117382 2.988465 2.561569 2.571085 1.548218 4.442192 3.937093 1.546801 0.000000 6.054681 9.650193 1.483759 4.433744 2.543426 2.946834 3.947829 4.369408 1.541399 2.447505 5.095510 5.311607 0.000000 8.179357 10.860250 1.475656 6.205099 4.349191 3.821817 5.842706 5.010833 3.816465 2.453675 6.671576 6.346526 2.457454 0.000000 1.275388 5.740866 5.946630 1.386090 3.725617 4.493232 2.508536 5.028345 3.977133 5.844950 3.387218 4.217093 5.477294 7.398041 0.000000 2.430649 4.239261 6.595560 2.462246 4.864502 5.371692 3.855114 5.986188 4.889136 6.642441 4.682311 5.210734 6.275143 7.979449 1.505615 0.000000 2.857564 3.679482 8.001575 3.724296 6.157085 6.736398 4.999553 7.238397 6.188633 8.044077 5.669068 6.295751 7.609914 9.382528 2.503516 1.421949 0.000000 3.712775 3.757586 6.158551 2.947464 5.052022 5.255723 4.410315 6.034945 4.893458 6.346566 5.318676 5.519322 6.061551 7.432634 2.581197 1.417053 2.438969 0.000000 4.253292 2.382897 8.869566 4.905530 7.322092 7.762283 6.271493 8.305994 7.243081 9.000827 6.942373 7.409164 8.573958 10.181057 3.808734 2.459024 1.402163 2.820992 0.000000 4.882506 2.494960 7.244408 4.351243 6.423161 6.518240 5.819392 7.283090 6.172732 7.518736 6.667916 6.767380 7.231293 8.409934 3.870446 2.465499 2.827091 1.412159 2.458068 0.000000 5.096225 1.400267 8.540484 5.159732 7.439175 7.670767 6.619365 8.327320 7.240353 8.773057 7.375905 7.615853 8.412305 9.749193 4.346167 2.842211 2.441421 2.442702 1.419525 1.417897 0.000000 7.496221 1.465606 9.787429 7.228882 9.284969 9.270047 8.702479 9.997677 8.942716 10.158452 9.476182 9.470363 9.868790 10.785056 6.638051 5.147820 4.893062 4.300746 3.727287 2.889618 2.453136 0.000000 4.799568 9.843811 3.320583 3.421797 1.113640 2.155472 2.145339 2.748679 2.164066 2.766392 2.740134 3.298933 2.788823 4.545731 4.543934 5.811799 7.033102 6.116548 8.262916 7.501885 8.470849 10.373988 0.000000 5.115932 8.041336 2.715975 2.810229 2.185788 1.113178 2.846983 2.178626 2.807697 2.141396 3.396281 2.835521 3.317608 4.039205 4.145799 4.745386 6.138221 4.410539 7.032792 5.585814 6.799775 8.264290 3.079642 0.000000 2.414721 8.247267 5.012480 2.067470 2.191959 3.528288 1.105975 3.985219 2.835629 4.722256 2.175713 3.512133 4.259360 6.421810 2.553106 4.022757 4.988010 4.804278 6.331626 6.196663 6.849416 9.051220 2.463023 3.863647 0.000000 6.163751 10.608643 4.150825 4.433551 2.831136 2.177747 3.414184 1.110771 4.223623 2.774453 2.838564 2.180613 4.512254 5.147954 5.714665 6.821867 8.043957 6.980608 9.187218 8.275125 9.291886 11.035483 2.564374 3.091795 4.205581 0.000000 6.543892 9.892547 4.176415 4.483883 3.516811 2.189080 4.009753 1.108361 4.731371 2.803988 3.518043 2.193889 4.981686 5.122255 5.797631 6.575437 7.831312 6.448351 8.786935 7.580290 8.677004 10.150899 3.768043 2.500390 5.038634 1.780986 0.000000 4.265384 8.761616 3.444368 3.347466 2.186577 3.511170 2.832553 4.730279 1.107647 3.916888 4.257619 5.066902 2.180169 4.628006 4.013909 5.024958 6.184232 5.246697 7.296894 6.523038 7.447982 9.274025 2.487283 3.833944 2.628079 4.901900 5.642347 0.000000 4.283560 7.545883 2.772119 2.670895 2.184168 2.853096 2.836988 4.280698 1.106341 3.361394 4.271290 4.653524 2.168371 4.097303 3.522809 4.143490 5.476034 3.946583 6.406921 5.158343 6.277029 7.879946 3.086873 2.660133 3.183299 4.820659 4.970261 1.782102 0.000000 7.026653 10.972851 2.161951 5.108583 2.819461 2.181373 4.244910 2.770215 3.344252 1.125352 4.563700 4.200750 2.742231 2.786924 6.441593 7.405192 8.774102 7.258987 9.820550 8.492294 9.698844 11.192182 2.582035 3.075325 4.902375 2.513877 3.113007 4.143145 4.051861 0.000000 7.372566 10.269077 2.110876 5.155640 3.499864 2.182612 4.748554 2.803821 3.929349 1.107271 5.048872 4.249646 3.396135 2.628937 6.519606 7.176270 8.581577 6.734401 9.444758 7.799158 9.100492 10.300212 3.781042 2.459319 5.642938 3.120323 2.591547 4.967486 4.186853 1.796204 0.000000 3.131072 8.393266 6.280900 2.705453 3.505926 3.996226 2.179509 3.521631 4.758794 5.471128 1.105189 2.200297 6.034516 7.696782 3.157957 4.407267 5.165741 5.256280 6.453388 6.537334 7.050806 9.253408 3.748382 4.220044 2.506817 3.851821 4.367171 4.943844 4.944389 5.665032 6.064857 0.000000 4.218827 9.785154 5.536020 3.438376 2.819489 3.398789 2.172222 2.836582 4.239477 4.600026 1.109361 2.181760 5.236411 6.829005 4.265074 5.653349 6.596157 6.338004 7.914683 7.709911 8.406752 10.540043 2.543735 4.073826 2.449300 2.667639 3.848294 4.414398 4.801379 4.470836 5.299349 1.781550 0.000000 4.587184 8.004825 5.263599 2.845169 3.420547 2.857405 2.865585 2.185902 4.676294 4.282789 2.183158 1.109559 5.616647 6.573545 3.857080 4.578519 5.651199 4.757421 6.644003 5.907111 6.754842 8.514790 4.012918 2.680970 3.869882 3.095997 2.503832 5.369482 4.622864 4.791581 4.467608 2.507896 3.095466 0.000000 5.468527 9.652928 5.990960 4.112574 3.987054 3.518826 3.525767 2.190698 5.486123 4.743202 2.186550 1.106716 6.291351 7.192239 5.077940 6.055854 7.019675 6.431062 8.119543 7.623131 8.388623 10.237782 4.106086 3.845723 4.340416 2.495465 2.537993 6.066671 5.751657 4.859443 4.934814 2.545783 2.498733 1.774351 0.000000 6.515270 9.646597 2.111606 5.051618 3.503601 3.944613 4.765236 5.420917 2.185149 3.394138 6.042931 6.313037 1.106264 2.638131 5.933843 6.570176 7.858173 6.252582 8.721379 7.302418 8.480264 9.789542 3.807726 4.126094 4.962427 5.612913 5.986340 2.535577 2.473348 3.741751 4.209215 6.916653 6.229597 6.524780 7.325807 0.000000 6.513673 10.639478 2.158527 5.065058 2.841421 3.376041 4.277396 4.567113 2.187119 2.743957 5.266202 5.573731 1.124145 2.776933 6.108715 7.074206 8.371957 7.008408 9.423759 8.234381 9.367360 10.923190 2.624204 4.027102 4.455058 4.431358 5.241229 2.485177 3.094589 2.557571 3.738861 6.250472 5.167211 6.073868 6.451450 1.795434 0.000000 3.228191 6.281968 4.374863 1.020117 2.704624 2.809381 2.156978 3.488516 3.149719 4.138365 2.987831 3.088260 4.370787 5.803819 2.086591 2.608519 3.978639 2.596594 4.959127 3.939494 4.944634 6.785747 3.752052 2.175702 2.971697 4.391743 4.058784 3.759015 2.611114 4.924762 4.627573 3.301160 3.981924 2.567904 4.118002 4.970189 5.141096 0.000000 8.465062 10.782366 2.120747 6.605274 4.942014 4.612903 6.379871 5.931970 4.085366 3.406467 7.382218 7.172767 2.692209 1.104884 7.679750 8.144979 9.513172 7.520777 10.230955 8.400493 9.734090 10.640728 5.215776 4.692104 6.863844 6.128471 6.091207 4.771620 4.219655 3.798123 3.634751 8.361398 7.587484 7.324097 8.083510 2.394191 3.127296 6.212347 0.000000 8.754415 11.017571 2.121159 6.634964 4.938792 4.083312 6.371402 5.101247 4.604736 2.689209 7.054810 6.492197 3.410336 1.105023 7.874219 8.354024 9.769509 7.689772 10.494276 8.582050 9.963053 10.837270 5.206705 4.161946 7.080798 5.319966 4.971046 5.522935 4.756463 3.140411 2.384622 8.072066 7.278942 6.631883 7.269636 3.641859 3.790057 6.094098 1.788470 0.000000 8.676452 11.834167 2.177826 6.799698 4.661980 4.252415 6.212477 5.271081 4.245923 2.793609 6.940058 6.676114 2.797671 1.120269 8.013529 8.742713 10.137434 8.319786 11.021387 9.370049 10.679368 11.822204 4.587386 4.713867 6.708897 5.168900 5.429683 4.919841 4.762635 2.659848 3.045620 8.009455 6.919045 7.067781 7.437207 3.059614 2.649391 6.512718 1.799594 1.799317 0.000000 2.497657 4.560801 8.505683 4.001354 6.368496 7.104012 5.058406 7.493073 6.502305 8.470967 5.606065 6.429303 7.994392 9.925279 2.654545 2.161991 1.094656 3.420824 2.179127 3.921360 3.442353 5.866164 7.121504 6.648957 4.863182 8.196992 8.176185 6.360776 5.937479 9.093837 9.083454 4.958880 6.430089 5.910649 7.068262 8.295351 8.645181 4.479562 10.098418 10.377158 10.596181 0.000000 4.071983 4.643105 5.139800 2.681771 4.369965 4.414322 4.034005 5.336399 4.145580 5.378914 5.026896 5.073585 5.169457 6.379163 2.838328 2.191933 3.443558 1.097036 3.917044 2.155600 3.424471 4.936739 5.473331 3.505625 4.581203 6.294787 5.699588 4.671114 3.153599 6.342444 5.729619 5.190106 6.016697 4.360353 6.058499 5.373821 6.164814 2.067018 6.481299 6.603965 7.294555 4.337957 0.000000 4.923054 2.560904 9.941654 5.869756 8.305336 8.794682 7.178788 9.279720 8.242621 10.061406 7.775881 8.299759 9.600670 11.259150 4.687228 3.458629 2.184078 3.914772 1.094034 3.438988 2.167562 4.023656 9.207060 8.092168 7.155901 10.138270 9.772172 8.225813 7.436069 10.857350 10.516748 7.186259 8.715340 7.546525 8.944879 9.734394 10.423569 5.991659 11.297326 11.585354 12.088052 2.540260 5.010514 0.000000 5.838789 2.787353 7.212750 5.007004 6.828381 6.743663 6.436497 7.579329 6.484967 7.577469 7.307793 7.238068 7.354642 8.245613 4.749079 3.448840 3.920772 2.170578 3.456700 1.093912 2.193807 2.587334 7.934364 5.730603 6.908981 8.605364 7.755067 6.943804 5.418796 8.616908 7.742245 7.291323 8.351427 6.347247 8.109725 7.349045 8.417553 4.426574 8.172392 8.319128 9.269446 5.014813 2.463778 4.349560 0.000000 7.532597 2.133587 9.320492 7.169067 9.049813 9.074233 8.610972 9.952569 8.536638 9.840592 9.534464 9.566863 9.363359 10.239316 6.645935 5.207024 5.126668 4.232352 4.098016 2.881092 2.780922 1.107293 10.139609 8.076684 8.933494 10.967351 10.133107 8.848682 7.447061 10.881251 10.010665 9.415926 10.567179 8.667216 10.416315 9.175338 10.435914 6.715288 9.997432 10.326256 11.286391 6.133135 4.726699 4.519388 2.380687 0.000000 8.419460 2.048669 10.873212 8.280766 10.373468 10.363675 9.756796 11.065970 10.024973 11.253010 10.502488 10.501544 10.950176 11.847983 7.627759 6.125368 5.712489 5.366052 4.431188 3.961308 3.327475 1.099643 11.458625 9.355085 10.077470 12.108204 11.202515 10.329190 8.961495 12.289878 11.378536 10.230801 11.568559 9.530280 11.236854 10.844124 12.005709 7.861400 11.677528 11.885205 12.893039 6.609452 6.033028 4.486196 3.681268 1.804469 0.000000 7.605167 2.133638 9.478093 7.063780 9.063220 8.873857 8.528051 9.512575 8.839149 9.749081 9.190907 9.013730 9.714807 10.454994 6.637336 5.195150 5.123246 4.221578 4.097321 2.872759 2.775334 1.107311 10.164607 7.825687 9.002325 10.584062 9.559708 9.290954 7.787856 10.806657 9.786969 9.003868 10.279613 8.005976 9.734629 9.714004 10.779030 6.500838 10.384832 10.407496 11.506412 6.136410 4.731551 4.524646 2.384909 1.810294 1.804725 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:14,22,12,8,11,17,18,19,20,9,13,10,16,6,21,5,7,15,4,3,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,18.3,21.1/rA:48O1ONNCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s3s6;s7;s8s11;s3s9;s3;s1s4;s15;s16;s16;s17;s18;s2s19s20;s2;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4320927 0.1274813 0.1116728 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= 17020 NPrTT= 85618 LenC2= 14392 LenP2D= 44715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.781623693528 -959.914178856487 -0.132555162960 -959.985950592219 -0.071771735732 -959.220246068808 0.765704523410 -960.129453980582 -0.909207911773 -960.174158804824 -0.044704824242 -960.196054898484 -0.021896093660 -960.196598874944 -0.000543976460 -960.196692226096 -0.000093351151 -960.196700043088 -0.000007816993 -960.197604504951 -0.000904461863 -960.197611844233 -0.000007339282 -960.197606794054 0.000005050179 -960.197612999622 -0.000006205567 -960.197613222062 -0.000000222440 -960.197613227842 -0.000000005780 -960.197613229217 -0.000000001375 -960.197613229204 0.000000000013 -960.197613229231 -0.000000000027 -960.197613229 19 9.553098773775e+02 -5.837662579514e+03 2.121016267863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.16D+02 1.15D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.33D+02 2.94D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.18D-01 6.17D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.42D-04 1.57D-03. 79 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.94D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.52D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.78D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.820 12.333 213.402 0.126 16.799 161.345 439.603 27.911 381.184 1.721 72.057 279.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7229S 2017-05-15T21:10:59.000+02:00 -18.79939 -18.71742 -14.01426 -13.98665 -9.98932 -9.97182 -9.95644 -9.92951 -9.91933 -9.91603 -9.91515 -9.91407 -9.91362 -9.90953 -9.90651 -9.90581 -9.90136 -9.90122 -9.89264 -9.89171 -9.88781 -9.88745 -0.97519 -0.93029 -0.84145 -0.83408 -0.78146 -0.75224 -0.70220 -0.69980 -0.68506 -0.68271 -0.65637 -0.63895 -0.62122 -0.57851 -0.56371 -0.55677 -0.54775 -0.54143 -0.52446 -0.49894 -0.49419 -0.48787 -0.46253 -0.43707 -0.42879 -0.41895 -0.41860 -0.41567 -0.40660 -0.40295 -0.39588 -0.39259 -0.38563 -0.37944 -0.37503 -0.36297 -0.35979 -0.35343 -0.34600 -0.34196 -0.33856 -0.33376 -0.32844 -0.32388 -0.31839 -0.31167 -0.30841 -0.30198 -0.29429 -0.28561 -0.28370 -0.27759 -0.27609 -0.25621 -0.25247 -0.23282 -0.20529 -0.19803 -0.19022 -0.16217 -0.05931 -0.04203 0.02338 0.03654 0.04623 0.07340 0.08519 0.08560 0.08750 0.09600 0.09866 0.10577 0.10996 0.11553 0.12013 0.12884 0.13321 0.13707 0.14100 0.14535 0.14835 0.15201 0.15530 0.15962 0.16319 0.16648 0.16811 0.17183 0.17774 0.17980 0.18306 0.18523 0.18927 0.19430 0.19641 0.19856 0.20214 0.20585 0.21413 0.22046 0.22137 0.22584 0.22679 0.22848 0.23405 0.24126 0.25408 0.25808 0.26739 0.26959 0.27368 0.28127 0.28398 0.29049 0.29388 0.29998 0.30303 0.30406 0.31372 0.32012 0.33426 0.33709 0.34179 0.34415 0.35049 0.35219 0.36184 0.36598 0.36939 0.37369 0.37858 0.38574 0.38781 0.39424 0.40310 0.40791 0.41331 0.41706 0.42074 0.42555 0.43110 0.43913 0.44265 0.45734 0.46786 0.47316 0.48142 0.48312 0.49531 0.49702 0.50418 0.51272 0.52186 0.53164 0.54416 0.55002 0.56325 0.57783 0.59073 0.61468 0.62274 0.63615 0.64377 0.64893 0.66138 0.69349 0.70522 0.72735 0.74931 0.76255 0.77359 0.78137 0.78978 0.79516 0.82256 0.83638 0.85047 0.85990 0.87403 0.87962 0.90272 0.90980 0.92229 0.92732 0.94167 0.94868 0.96780 0.97489 0.97729 0.99675 1.00574 1.01572 1.03019 1.03694 1.04214 1.04568 1.05127 1.07072 1.07488 1.08725 1.10498 1.11577 1.12356 1.13253 1.13751 1.15275 1.16631 1.16834 1.18357 1.19522 1.20367 1.20930 1.21285 1.21736 1.25338 1.26908 1.28636 1.31098 1.35281 1.40221 1.43666 1.47521 1.49924 1.53017 1.57504 1.58893 1.72954 1.77277 22.28288 22.46174 22.50453 22.50805 22.56409 22.56975 22.57892 22.58528 22.59831 22.62119 22.65072 22.66788 22.67865 22.69400 22.70745 22.71652 22.72458 22.78218 31.53425 31.54775 41.54969 41.58426 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 O O N N 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 -0.290747 -0.259722 -0.045851 -0.431088 -0.083121 -0.049798 -0.082426 -0.451944 -0.444709 -0.476003 -0.430738 -0.426817 -0.400530 -0.622618 0.151869 0.273753 -0.343573 -0.353729 -0.355876 -0.368817 0.330441 -0.537734 0.199122 0.201175 0.259410 0.198047 0.197976 0.202406 0.214586 0.174129 0.215108 0.235263 0.196660 0.202602 0.207072 0.214051 0.173304 0.300587 0.223709 0.223157 0.186503 0.277092 0.210612 0.253682 0.240867 0.222855 0.247684 0.222119 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 O O N N C C C C C C C C C C C C C C C C C C -0.290747 -0.259722 -0.045851 -0.130501 0.116001 0.151377 0.176984 -0.055921 -0.027717 -0.086766 0.001186 -0.017143 -0.013175 0.010752 0.151869 0.273753 -0.066481 -0.143118 -0.102194 -0.127951 0.330441 0.154923 0.00000 -7.05658543e-01 1.63887891e+00 1.17254487e+00 2.76820040e+02 1.23326347e+01 2.13401689e+02 1.26108541e-01 1.67986382e+01 1.61344828e+02 -6.3954 -0.0009 -0.0006 -0.0001 3.2617 13.9785 17.8243 33.5190 34.3367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2685 29.5525 33.9115 52.7994 75.5097 83.2874 117.8342 139.6677 144.7601 178.6084 200.1105 213.3776 222.7066 229.3918 253.4231 264.9586 271.2925 292.3586 315.1649 329.9951 350.7287 369.2311 393.8808 413.3499 418.6254 444.8999 458.1832 478.3201 495.0399 506.5962 521.7507 557.7249 584.5374 598.0535 630.3518 660.4208 685.6303 754.7938 757.2886 764.2671 789.7786 808.7790 831.9988 843.5635 854.4855 856.8630 865.1376 912.7969 921.7712 933.3230 964.4593 977.2381 985.4679 989.2690 993.4516 1001.5469 1023.6123 1044.8382 1054.2067 1065.5259 1097.1680 1098.2582 1102.3661 1110.5687 1111.7594 1117.2986 1124.6415 1140.6287 1153.5983 1154.7395 1166.7103 1173.9843 1183.0169 1184.9645 1232.0355 1235.3702 1242.9904 1247.1748 1259.5220 1271.5390 1278.2118 1296.6819 1299.7886 1304.2522 1312.1584 1329.0249 1333.6839 1336.3121 1339.2837 1353.2024 1361.5751 1365.1970 1373.6584 1374.6535 1420.7740 1430.5725 1435.5106 1454.9050 1456.8019 1459.7629 1462.6275 1463.9738 1466.8796 1467.8544 1471.4528 1476.3744 1477.8614 1481.8508 1505.7067 1560.7986 1598.4638 1619.3602 2800.8857 2816.5064 2856.1834 2926.9793 2941.7895 2957.4221 2961.5306 2970.9446 2976.7473 2985.2874 3009.9837 3016.1829 3020.0539 3023.2507 3027.4718 3035.5916 3047.3203 3050.5413 3052.9897 3074.8263 3118.7247 3127.7238 3153.1345 3162.6181 3173.4496 3558.3548 3.8924 4.3829 4.3619 4.4244 3.8149 3.5910 3.0749 3.9186 3.3429 2.6284 4.0524 2.1776 1.3830 1.4325 2.1278 3.1691 2.4241 3.4480 3.2225 3.1186 2.3288 2.4064 2.6546 2.9070 3.3745 3.1851 4.7072 3.3564 2.7603 2.2156 2.0442 1.6128 3.8659 3.3146 6.7271 2.8546 3.9707 4.1815 2.5309 5.1697 2.6474 1.4016 2.1039 3.2434 1.6915 1.9924 2.2693 2.2291 1.9113 1.4050 1.7665 1.9494 5.5964 1.4409 2.0970 2.5542 2.1120 1.8316 1.6605 1.6518 2.3576 1.6042 2.1729 1.3776 1.2665 1.7487 2.1867 2.3095 1.9424 1.3313 1.4145 2.0527 1.3086 1.4954 1.9464 2.9761 1.2964 1.6513 1.4880 1.5460 1.6077 1.2530 1.3779 1.3623 1.3668 1.6009 1.4877 1.4061 1.4772 1.4971 1.5312 1.4225 2.3350 2.1807 4.0867 1.1770 1.1804 1.0949 1.0888 1.0845 1.0934 1.2591 1.0513 1.1555 1.1067 1.2437 1.1468 1.0542 2.5553 7.3382 7.1839 6.2766 1.0704 1.0697 1.0570 1.0797 1.0823 1.0628 1.0330 1.0644 1.0637 1.0606 1.0884 1.0728 1.0951 1.0883 1.0861 1.0986 1.1017 1.1040 1.0997 1.1010 1.0887 1.0995 1.0882 1.0936 1.0971 1.0765 0.0007 0.0023 0.0030 0.0073 0.0128 0.0147 0.0252 0.0450 0.0413 0.0494 0.0956 0.0584 0.0404 0.0444 0.0805 0.1311 0.1051 0.1736 0.1886 0.2001 0.1688 0.1933 0.2426 0.2926 0.3484 0.3715 0.5822 0.4524 0.3985 0.3350 0.3279 0.2956 0.7783 0.6985 1.5749 0.7336 1.0998 1.4036 0.8552 1.7791 0.9729 0.5402 0.8581 1.3598 0.7277 0.8619 1.0007 1.0943 0.9568 0.7211 0.9681 1.0969 3.2021 0.8308 1.2194 1.5095 1.3038 1.1781 1.0873 1.1049 1.6721 1.1401 1.5557 1.0011 0.9223 1.2862 1.6296 1.7704 1.5230 1.0459 1.1345 1.6668 1.0791 1.2371 1.7407 2.6760 1.1801 1.5133 1.3908 1.4727 1.5476 1.2413 1.3715 1.3653 1.3865 1.6660 1.5591 1.4794 1.5611 1.6152 1.6725 1.5620 2.5959 2.4280 4.8605 1.4192 1.4332 1.3655 1.3614 1.3616 1.3781 1.5899 1.3328 1.4669 1.4118 1.5971 1.4758 1.3639 3.4133 10.5325 10.8148 9.6975 4.9475 4.9996 5.0802 5.4499 5.5186 5.4769 5.3378 5.5355 5.5532 5.5689 5.8099 5.7502 5.8848 5.8607 5.8653 5.9646 6.0275 6.0531 6.0391 6.1331 6.2389 6.3372 6.3743 6.4445 6.5095 8.0310 3.4532 0.3084 1.0280 2.8255 0.1972 0.0626 4.0918 7.2158 0.7986 1.5584 2.1540 2.7329 0.0822 0.4972 3.6718 15.5775 1.1326 1.5592 0.3470 0.9748 1.0360 12.9097 1.2471 0.5628 1.0784 4.1085 0.8166 4.6356 1.9763 6.1377 26.3978 55.9149 30.1982 8.1207 0.4287 10.3184 15.1990 16.4282 3.6471 0.4512 15.9201 14.1025 9.8538 2.0294 36.8255 18.9782 14.0501 2.6397 1.5492 0.0698 6.1541 7.9794 43.4852 1.1000 8.3613 7.4463 15.8161 5.8327 5.8937 7.5037 4.1669 15.6761 6.8395 16.6075 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